##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################

data_HTP_sl8-350
_database_code_depnum_ccdc_archive 'CCDC 1041936'
#==============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     2015-04-03
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       2015-10-26
_journal_date_accepted            2015-10-26
_journal_date_printers_first      2015-12-31
_journal_date_printers_final      ?
_journal_date_proofs_out          2016-01-06
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            WF5120
_journal_paper_doi    10.1107/S2052520615020259
_journal_coeditor_notes
; ?
;
_journal_paper_category          FA
_journal_techeditor_code          B152025
_iucr_compatibility_tag          ACTA95
_journal_techeditor_notes  
;
;
_journal_coden_ASTM               ASBSDK
_journal_name_full                'Acta Crystallographica, Section B'
_journal_year                     2016
_journal_volume                   72
_journal_issue                    01
_journal_page_first               117
_journal_page_last                125
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#==============================================================================


#========================================================================
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ammonium 
 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate
;

_chemical_name_common           
;
 ammonium salt of 
 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal
;
_chemical_melting_point           444-448
_chemical_formula_moiety          'C5 H10 O6 P, H4 N'
_chemical_formula_sum             'C5 H14 N O6 P' 
_chemical_formula_weight          215.14

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/a'
_space_group_name_Hall            '-P 2yab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z'
 
_cell_length_a                    11.910(5)
_cell_length_b                    19.682(8)
_cell_length_c                    25.516(9)
_cell_angle_alpha                 90
_cell_angle_beta                  93.74(3)
_cell_angle_gamma                 90
_cell_volume                      5969(4)
_cell_formula_units_Z             24
_cell_measurement_temperature     350(2)
_cell_measurement_reflns_used     4955 
_cell_measurement_theta_min       2.77
_cell_measurement_theta_max       28.84 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.437          
_exptl_crystal_F_000              2736
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.23
_exptl_crystal_size_min           0.10
_exptl_absorpt_coefficient_mu     0.278
_shelx_estimated_absorpt_T_min    0.897
_shelx_estimated_absorpt_T_max    0.973
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min    0.458
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
  
_diffrn_ambient_temperature       350(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source          'Enhance (Mo) X-ray Source'                        
_diffrn_measurement_device_type   
;
Xcalibur R kappa-geometry diffractometer with a Ruby 
CCD camera 
;  
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             81666
_diffrn_reflns_av_unetI/netI      0.0933
_diffrn_reflns_av_R_equivalents   0.1904
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          2.772
_diffrn_reflns_theta_max          25.000
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.972
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.972
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.972
_reflns_number_total              10503
_reflns_number_gt                 3275
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          10503
_refine_ls_number_parameters      844
_refine_ls_number_restraints      1050
_refine_ls_R_factor_all           0.2248
_refine_ls_R_factor_gt            0.0770
_refine_ls_wR_factor_ref          0.1771
_refine_ls_wR_factor_gt           0.1399
_refine_ls_goodness_of_fit_ref    1.003
_refine_ls_restrained_S_all       0.979
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
P1A P 0.4294(3) 0.37324(18) 0.17633(13) 0.0457(10) Uani 0.749(7) 1 d D U P A 1
O1A O 0.4393(4) 0.3858(3) 0.11577(18) 0.0581(18) Uani 0.749(7) 1 d D U P A 1
O21A O 0.5524(5) 0.2278(3) 0.0690(3) 0.0672(19) Uani 0.749(7) 1 d D U P A 1
O22A O 0.6599(5) 0.3204(3) 0.1023(3) 0.078(2) Uani 0.749(7) 1 d D U P A 1
O3A O 0.5340(4) 0.3259(3) 0.19108(16) 0.0544(18) Uani 0.749(7) 1 d D U P A 1
O4A O 0.3227(4) 0.3364(4) 0.1857(3) 0.063(2) Uani 0.749(7) 1 d D U P A 1
O5A O 0.4539(7) 0.4388(3) 0.2038(3) 0.075(3) Uani 0.749(7) 1 d D U P A 1
C1A C 0.4542(6) 0.3270(3) 0.0826(2) 0.058(2) Uani 0.749(7) 1 d D U P A 1
H1A1 H 0.4637 0.3421 0.0470 0.070 Uiso 0.749(7) 1 calc R U P A 1
H1A2 H 0.3871 0.2990 0.0820 0.070 Uiso 0.749(7) 1 calc R U P A 1
C2A C 0.5558(6) 0.2844(3) 0.1017(3) 0.055(2) Uani 0.749(7) 1 d D U P A 1
C3A C 0.5454(6) 0.2657(4) 0.1586(3) 0.062(2) Uani 0.749(7) 1 d D U P A 1
H3A1 H 0.4802 0.2367 0.1614 0.075 Uiso 0.749(7) 1 calc R U P A 1
H3A2 H 0.6114 0.2404 0.1713 0.075 Uiso 0.749(7) 1 calc R U P A 1
C4A C 0.6215(8) 0.1713(4) 0.0851(3) 0.074(3) Uani 0.749(7) 1 d D U P A 1
H4A1 H 0.6124 0.1358 0.0594 0.111 Uiso 0.749(7) 1 calc R U P A 1
H4A2 H 0.5998 0.1549 0.1184 0.111 Uiso 0.749(7) 1 calc R U P A 1
H4A3 H 0.6989 0.1853 0.0883 0.111 Uiso 0.749(7) 1 calc R U P A 1
C5A C 0.6968(8) 0.3407(5) 0.0547(3) 0.094(4) Uani 0.749(7) 1 d D U P A 1
H5A1 H 0.7653 0.3661 0.0605 0.141 Uiso 0.749(7) 1 calc R U P A 1
H5A2 H 0.6405 0.3688 0.0369 0.141 Uiso 0.749(7) 1 calc R U P A 1
H5A3 H 0.7101 0.3015 0.0337 0.141 Uiso 0.749(7) 1 calc R U P A 1
P10A P 0.4082(10) 0.3633(7) 0.1756(4) 0.055(3) Uiso 0.251(7) 1 d D U P A 2
O10A O 0.4093(9) 0.3590(7) 0.1138(4) 0.051(4) Uiso 0.251(7) 1 d D U P A 2
O23A O 0.5543(14) 0.2449(8) 0.0672(7) 0.059(4) Uiso 0.251(7) 1 d D U P A 2
O24A O 0.7010(10) 0.3008(9) 0.1161(6) 0.074(5) Uiso 0.251(7) 1 d D U P A 2
O30A O 0.5180(11) 0.3221(10) 0.1938(4) 0.056(5) Uiso 0.251(7) 1 d D U P A 2
O40A O 0.3066(12) 0.3286(11) 0.1942(6) 0.048(6) Uiso 0.251(7) 1 d D U P A 2
O50A O 0.4316(19) 0.4351(8) 0.1909(7) 0.050(6) Uiso 0.251(7) 1 d D U P A 2
C10A C 0.5183(11) 0.3555(7) 0.0917(5) 0.062(5) Uiso 0.251(7) 1 d D U P A 2
H10A H 0.5628 0.3946 0.1034 0.074 Uiso 0.251(7) 1 calc R U P A 2
H10B H 0.5079 0.3576 0.0537 0.074 Uiso 0.251(7) 1 calc R U P A 2
C20A C 0.5824(10) 0.2907(7) 0.1074(5) 0.063(4) Uiso 0.251(7) 1 d D U P A 2
C30A C 0.5473(13) 0.2662(7) 0.1599(6) 0.064(5) Uiso 0.251(7) 1 d D U P A 2
H30A H 0.4830 0.2362 0.1544 0.077 Uiso 0.251(7) 1 calc R U P A 2
H30B H 0.6083 0.2403 0.1771 0.077 Uiso 0.251(7) 1 calc R U P A 2
C40A C 0.625(2) 0.1867(10) 0.0633(10) 0.081(7) Uiso 0.251(7) 1 d D U P A 2
H40A H 0.5989 0.1602 0.0333 0.122 Uiso 0.251(7) 1 calc R U P A 2
H40B H 0.6219 0.1598 0.0945 0.122 Uiso 0.251(7) 1 calc R U P A 2
H40C H 0.7008 0.2011 0.0594 0.122 Uiso 0.251(7) 1 calc R U P A 2
C50A C 0.7570(15) 0.3260(16) 0.0746(9) 0.093(9) Uiso 0.251(7) 1 d D U P A 2
H50A H 0.8350 0.3322 0.0854 0.140 Uiso 0.251(7) 1 calc R U P A 2
H50B H 0.7247 0.3688 0.0637 0.140 Uiso 0.251(7) 1 calc R U P A 2
H50C H 0.7503 0.2944 0.0459 0.140 Uiso 0.251(7) 1 calc R U P A 2
P1B P 0.91321(12) 0.46573(8) 0.16897(7) 0.0502(5) Uani 1 1 d . . . . .
O1B O 1.0299(3) 0.5026(2) 0.18231(13) 0.0551(11) Uani 1 1 d . . . . .
O21B O 1.0579(3) 0.6191(2) 0.07557(16) 0.0771(13) Uani 1 1 d D . . . .
O22B O 1.1201(3) 0.50588(19) 0.07739(15) 0.0655(12) Uani 1 1 d D . . . .
O3B O 0.9080(3) 0.4633(2) 0.10615(13) 0.0558(11) Uani 1 1 d . . . . .
O4B O 0.8180(3) 0.50830(18) 0.18661(13) 0.0568(11) Uani 1 1 d . . . . .
O5B O 0.9265(3) 0.39603(18) 0.18949(15) 0.0646(12) Uani 1 1 d . . . . .
C1B C 1.0530(5) 0.5654(3) 0.1549(2) 0.0593(17) Uani 1 1 d . . . . .
H1B1 H 1.1277 0.5815 0.1661 0.071 Uiso 1 1 calc R U . . .
H1B2 H 0.9991 0.5999 0.1637 0.071 Uiso 1 1 calc R U . . .
C2B C 1.0454(4) 0.55369(18) 0.0965(2) 0.0534(16) Uani 1 1 d D . . . .
C3B C 0.9311(5) 0.5248(3) 0.0794(2) 0.0618(18) Uani 1 1 d . . . . .
H3B1 H 0.8736 0.5581 0.0862 0.074 Uiso 1 1 calc R U . . .
H3B2 H 0.9277 0.5163 0.0419 0.074 Uiso 1 1 calc R U . . .
C5B C 1.2327(4) 0.5151(4) 0.0922(3) 0.120(3) Uani 1 1 d D . . . .
H5B1 H 1.2762 0.4804 0.0765 0.181 Uiso 1 1 calc R U . . .
H5B2 H 1.2438 0.5124 0.1297 0.181 Uiso 1 1 calc R U . . .
H5B3 H 1.2563 0.5590 0.0806 0.181 Uiso 1 1 calc R U . . .
C4B C 1.0700(8) 0.6263(4) 0.0225(2) 0.131(5) Uani 0.912(11) 1 d D . P B 1
H4B1 H 1.0572 0.6729 0.0125 0.197 Uiso 0.912(11) 1 calc R U P B 1
H4B2 H 1.0165 0.5978 0.0033 0.197 Uiso 0.912(11) 1 calc R U P B 1
H4B3 H 1.1449 0.6133 0.0148 0.197 Uiso 0.912(11) 1 calc R U P B 1
C40B C 1.165(2) 0.639(3) 0.065(3) 0.07(3) Uiso 0.088(11) 1 d D . P B 2
H40D H 1.1818 0.6821 0.0806 0.112 Uiso 0.088(11) 1 calc R U P B 2
H40E H 1.1698 0.6421 0.0274 0.112 Uiso 0.088(11) 1 calc R U P B 2
H40F H 1.2183 0.6056 0.0786 0.112 Uiso 0.088(11) 1 calc R U P B 2
P1C P 0.41138(13) 0.69487(9) 0.17327(7) 0.0570(5) Uani 1 1 d . . . . .
O1C O 0.4012(3) 0.6930(2) 0.11101(15) 0.0734(13) Uani 1 1 d . . . . .
O21C O 0.5465(4) 0.5897(2) 0.05551(17) 0.0826(14) Uani 1 1 d . . . . .
O22C O 0.6928(3) 0.6499(2) 0.09944(18) 0.0907(15) Uani 1 1 d . . . . .
O3C O 0.5237(3) 0.6526(2) 0.18580(14) 0.0654(12) Uani 1 1 d . . . . .
O4C O 0.3119(3) 0.6578(2) 0.19069(15) 0.0706(13) Uani 1 1 d . . . . .
O5C O 0.4332(3) 0.7638(2) 0.19335(16) 0.0799(14) Uani 1 1 d . . . . .
C1C C 0.5024(5) 0.6976(3) 0.0861(2) 0.081(2) Uani 1 1 d . . . . .
H1C1 H 0.5432 0.7377 0.0988 0.098 Uiso 1 1 calc R U . . .
H1C2 H 0.4859 0.7028 0.0486 0.098 Uiso 1 1 calc R U . . .
C2C C 0.5764(5) 0.6349(4) 0.0962(3) 0.0672(19) Uani 1 1 d . . . . .
C3C C 0.5513(5) 0.6035(4) 0.1489(2) 0.091(2) Uani 1 1 d . . . . .
H3C1 H 0.4893 0.5718 0.1436 0.109 Uiso 1 1 calc R U . . .
H3C2 H 0.6167 0.5783 0.1626 0.109 Uiso 1 1 calc R U . . .
C4C C 0.6025(6) 0.5233(4) 0.0604(3) 0.129(3) Uani 1 1 d . . . . .
H4C1 H 0.5786 0.4954 0.0309 0.193 Uiso 1 1 calc R U . . .
H4C2 H 0.5830 0.5016 0.0922 0.193 Uiso 1 1 calc R U . . .
H4C3 H 0.6825 0.5295 0.0612 0.193 Uiso 1 1 calc R U . . .
C5C C 0.7335(5) 0.6820(4) 0.0559(3) 0.133(3) Uani 1 1 d . . . . .
H5C1 H 0.8131 0.6892 0.0619 0.199 Uiso 1 1 calc R U . . .
H5C2 H 0.6964 0.7249 0.0505 0.199 Uiso 1 1 calc R U . . .
H5C3 H 0.7193 0.6539 0.0254 0.199 Uiso 1 1 calc R U . . .
P1D P 0.5912(3) 0.6363(2) 0.33217(14) 0.035(2) Uiso 0.511(5) 1 d D U P C 1
O1D O 0.4655(5) 0.6654(4) 0.3192(2) 0.048(3) Uiso 0.511(5) 1 d D U P C 1
O21D O 0.4419(7) 0.7896(4) 0.4229(3) 0.101(3) Uiso 0.511(5) 1 d D U P C 1
O22D O 0.3787(6) 0.6753(4) 0.4238(3) 0.080(3) Uiso 0.511(5) 1 d D U P C 1
O3D O 0.6078(5) 0.6441(4) 0.39435(19) 0.047(3) Uiso 0.511(5) 1 d D U P C 1
O4D O 0.6747(6) 0.6798(4) 0.3069(3) 0.068(4) Uiso 0.511(5) 1 d D U P C 1
O5D O 0.5833(7) 0.5626(3) 0.3182(3) 0.053(3) Uiso 0.511(5) 1 d D U P C 1
C1D C 0.4351(7) 0.7262(4) 0.3429(3) 0.080(5) Uiso 0.511(5) 1 d D U P C 1
H1D1 H 0.3562 0.7357 0.3340 0.096 Uiso 0.511(5) 1 calc R U P C 1
H1D2 H 0.4791 0.7634 0.3299 0.096 Uiso 0.511(5) 1 calc R U P C 1
C2D C 0.4563(6) 0.7207(5) 0.4041(3) 0.061(3) Uiso 0.511(5) 1 d D U P C 1
C3D C 0.5764(7) 0.6956(4) 0.4200(3) 0.071(4) Uiso 0.511(5) 1 d D . P C 1
H3D1 H 0.6288 0.7325 0.4153 0.086 Uiso 0.511(5) 1 calc R U P C 1
H3D2 H 0.5806 0.6842 0.4571 0.086 Uiso 0.511(5) 1 calc R U P C 1
C4D C 0.4252(13) 0.7963(7) 0.4761(5) 0.135(6) Uiso 0.511(5) 1 d D U P C 1
H4D1 H 0.4132 0.8433 0.4842 0.202 Uiso 0.511(5) 1 calc R U P C 1
H4D2 H 0.4903 0.7799 0.4964 0.202 Uiso 0.511(5) 1 calc R U P C 1
H4D3 H 0.3605 0.7703 0.4844 0.202 Uiso 0.511(5) 1 calc R U P C 1
C5D C 0.2648(9) 0.6817(8) 0.4023(5) 0.116(6) Uiso 0.511(5) 1 d D U P C 1
H5D1 H 0.2194 0.6469 0.4167 0.174 Uiso 0.511(5) 1 calc R U P C 1
H5D2 H 0.2628 0.6769 0.3648 0.174 Uiso 0.511(5) 1 calc R U P C 1
H5D3 H 0.2360 0.7255 0.4111 0.174 Uiso 0.511(5) 1 calc R U P C 1
P10D P 0.5921(4) 0.6364(3) 0.32853(19) 0.074(3) Uiso 0.489(5) 1 d D U P C 2
O10D O 0.4832(5) 0.6837(4) 0.31423(19) 0.042(3) Uiso 0.489(5) 1 d D U P C 2
O23D O 0.4483(6) 0.7431(4) 0.4450(2) 0.083(3) Uiso 0.489(5) 1 d D U P C 2
O24D O 0.3109(7) 0.6744(5) 0.3990(3) 0.092(3) Uiso 0.489(5) 1 d D U P C 2
O30D O 0.5887(6) 0.6285(4) 0.3907(2) 0.062(3) Uiso 0.489(5) 1 d D U P C 2
O40D O 0.6966(6) 0.6733(4) 0.3164(3) 0.054(4) Uiso 0.489(5) 1 d D U P C 2
O50D O 0.5651(7) 0.5698(4) 0.3027(3) 0.066(4) Uiso 0.489(5) 1 d D U P C 2
C10D C 0.4543(7) 0.7313(4) 0.3520(3) 0.034(3) Uiso 0.489(5) 1 d D U P C 2
H10C H 0.3901 0.7578 0.3384 0.041 Uiso 0.489(5) 1 calc R U P C 2
H10D H 0.5167 0.7621 0.3597 0.041 Uiso 0.489(5) 1 calc R U P C 2
C20D C 0.4245(7) 0.6937(4) 0.4035(3) 0.060(3) Uiso 0.489(5) 1 d D U P C 2
C30D C 0.4977(7) 0.6300(4) 0.4145(3) 0.070(4) Uiso 0.489(5) 1 d D . P C 2
H30C H 0.5166 0.6271 0.4520 0.084 Uiso 0.489(5) 1 calc R U P C 2
H30D H 0.4535 0.5902 0.4044 0.084 Uiso 0.489(5) 1 calc R U P C 2
C40D C 0.3916(13) 0.8048(6) 0.4392(5) 0.106(5) Uiso 0.489(5) 1 d D U P C 2
H40G H 0.4115 0.8334 0.4688 0.160 Uiso 0.489(5) 1 calc R U P C 2
H40H H 0.3119 0.7968 0.4371 0.160 Uiso 0.489(5) 1 calc R U P C 2
H40I H 0.4122 0.8268 0.4076 0.160 Uiso 0.489(5) 1 calc R U P C 2
C50D C 0.2671(9) 0.6461(7) 0.4453(4) 0.104(5) Uiso 0.489(5) 1 d D . P C 2
H50D H 0.1896 0.6340 0.4380 0.157 Uiso 0.489(5) 1 calc R U P C 2
H50E H 0.2728 0.6791 0.4730 0.157 Uiso 0.489(5) 1 calc R U P C 2
H50F H 0.3095 0.6064 0.4558 0.157 Uiso 0.489(5) 1 calc R U P C 2
P1E P 1.0856(4) 0.5292(3) 0.32618(18) 0.0560(15) Uani 0.624(7) 1 d D U P D 1
O1E O 1.0929(5) 0.5270(3) 0.3884(2) 0.059(2) Uani 0.624(7) 1 d D U P D 1
O21E O 0.9503(6) 0.4184(4) 0.4414(3) 0.087(3) Uani 0.624(7) 1 d D U P D 1
O22E O 0.8037(6) 0.4744(4) 0.3939(3) 0.072(2) Uani 0.624(7) 1 d D U P D 1
O3E O 0.9772(6) 0.4826(4) 0.3119(2) 0.050(2) Uani 0.624(7) 1 d D U P D 1
O4E O 1.1872(6) 0.4975(5) 0.3070(4) 0.075(3) Uani 0.624(7) 1 d D U P D 1
O5E O 1.0562(8) 0.5996(4) 0.3077(4) 0.071(3) Uani 0.624(7) 1 d D U P D 1
C1E C 0.9859(6) 0.5297(4) 0.4111(3) 0.074(3) Uani 0.624(7) 1 d D U P D 1
H1E1 H 0.9426 0.5678 0.3966 0.089 Uiso 0.624(7) 1 calc R U P D 1
H1E2 H 0.9971 0.5362 0.4488 0.089 Uiso 0.624(7) 1 calc R U P D 1
C2E C 0.9213(6) 0.4631(4) 0.3995(3) 0.060(3) Uani 0.624(7) 1 d D U P D 1
C3E C 0.9521(7) 0.4317(4) 0.3475(3) 0.055(3) Uani 0.624(7) 1 d D U P D 1
H3E1 H 1.0166 0.4020 0.3536 0.066 Uiso 0.624(7) 1 calc R U P D 1
H3E2 H 0.8896 0.4046 0.3329 0.066 Uiso 0.624(7) 1 calc R U P D 1
C4E C 0.9063(12) 0.3525(6) 0.4398(6) 0.121(5) Uani 0.624(7) 1 d D U P D 1
H4E1 H 0.9322 0.3284 0.4710 0.181 Uiso 0.624(7) 1 calc R U P D 1
H4E2 H 0.9309 0.3292 0.4095 0.181 Uiso 0.624(7) 1 calc R U P D 1
H4E3 H 0.8256 0.3546 0.4377 0.181 Uiso 0.624(7) 1 calc R U P D 1
C5E C 0.7585(9) 0.5102(7) 0.4369(4) 0.103(4) Uani 0.624(7) 1 d D U P D 1
H5E1 H 0.6792 0.5170 0.4297 0.154 Uiso 0.624(7) 1 calc R U P D 1
H5E2 H 0.7951 0.5535 0.4413 0.154 Uiso 0.624(7) 1 calc R U P D 1
H5E3 H 0.7711 0.4842 0.4686 0.154 Uiso 0.624(7) 1 calc R U P D 1
P10E P 1.0665(7) 0.5371(5) 0.3220(3) 0.050(3) Uiso 0.376(7) 1 d D U P D 2
O10E O 1.0568(8) 0.5524(4) 0.3825(3) 0.065(4) Uiso 0.376(7) 1 d D U P D 2
O23E O 0.9444(11) 0.3932(6) 0.4286(5) 0.091(4) Uiso 0.376(7) 1 d D U P D 2
O24E O 0.8446(9) 0.4910(6) 0.4026(5) 0.077(3) Uiso 0.376(7) 1 d D U P D 2
O30E O 0.9575(9) 0.4909(6) 0.3086(3) 0.054(4) Uiso 0.376(7) 1 d D U P D 2
O40E O 1.1701(9) 0.4981(8) 0.3150(5) 0.050(4) Uiso 0.376(7) 1 d D U P D 2
O50E O 1.0491(13) 0.6015(6) 0.2912(5) 0.069(5) Uiso 0.376(7) 1 d D U P D 2
C10E C 1.0499(8) 0.4931(5) 0.4149(4) 0.069(4) Uiso 0.376(7) 1 d D U P D 2
H10E H 1.0470 0.5066 0.4514 0.083 Uiso 0.376(7) 1 calc R U P D 2
H10F H 1.1161 0.4651 0.4118 0.083 Uiso 0.376(7) 1 calc R U P D 2
C20E C 0.9436(9) 0.4525(5) 0.3975(4) 0.059(4) Uiso 0.376(7) 1 d D U P D 2
C30E C 0.9425(11) 0.4333(5) 0.3393(4) 0.062(4) Uiso 0.376(7) 1 d D U P D 2
H30E H 1.0023 0.4009 0.3341 0.075 Uiso 0.376(7) 1 calc R U P D 2
H30F H 0.8714 0.4118 0.3285 0.075 Uiso 0.376(7) 1 calc R U P D 2
C40E C 0.8690(16) 0.3410(7) 0.4141(7) 0.082(6) Uiso 0.376(7) 1 d D U P D 2
H40J H 0.8751 0.3055 0.4400 0.123 Uiso 0.376(7) 1 calc R U P D 2
H40K H 0.8866 0.3230 0.3806 0.123 Uiso 0.376(7) 1 calc R U P D 2
H40L H 0.7937 0.3585 0.4117 0.123 Uiso 0.376(7) 1 calc R U P D 2
C50E C 0.8160(16) 0.5023(13) 0.4558(6) 0.140(9) Uiso 0.376(7) 1 d D U P D 2
H50G H 0.7483 0.5288 0.4558 0.210 Uiso 0.376(7) 1 calc R U P D 2
H50H H 0.8762 0.5263 0.4746 0.210 Uiso 0.376(7) 1 calc R U P D 2
H50I H 0.8045 0.4594 0.4726 0.210 Uiso 0.376(7) 1 calc R U P D 2
P1F P 0.5818(4) 0.2959(3) 0.32627(17) 0.043(2) Uani 0.571(6) 1 d D U P E 1
O1F O 0.4618(5) 0.3335(4) 0.3153(2) 0.046(2) Uani 0.571(6) 1 d D U P E 1
O21F O 0.4518(8) 0.4457(4) 0.4267(4) 0.086(3) Uani 0.571(6) 1 d D U P E 1
O22F O 0.3771(5) 0.3366(4) 0.4195(3) 0.074(3) Uani 0.571(6) 1 d D U P E 1
O3F O 0.5952(5) 0.2921(3) 0.3888(2) 0.0424(19) Uani 0.571(6) 1 d D U P E 1
O4F O 0.6731(5) 0.3373(4) 0.3057(3) 0.046(2) Uani 0.571(6) 1 d D U P E 1
O5F O 0.5654(9) 0.2246(4) 0.3074(4) 0.067(4) Uani 0.571(6) 1 d D U P E 1
C1F C 0.4428(7) 0.3933(4) 0.3439(3) 0.046(3) Uani 0.571(6) 1 d D U P E 1
H1F1 H 0.3673 0.4097 0.3348 0.056 Uiso 0.571(6) 1 calc R U P E 1
H1F2 H 0.4955 0.4281 0.3345 0.056 Uiso 0.571(6) 1 calc R U P E 1
C2F C 0.4568(6) 0.3802(4) 0.4023(3) 0.050(3) Uani 0.571(6) 1 d D U P E 1
C3F C 0.5770(7) 0.3522(5) 0.4151(3) 0.064(3) Uani 0.571(6) 1 d D U P E 1
H3F1 H 0.6316 0.3858 0.4053 0.077 Uiso 0.571(6) 1 calc R U P E 1
H3F2 H 0.5883 0.3445 0.4526 0.077 Uiso 0.571(6) 1 calc R U P E 1
C4F C 0.4391(12) 0.4549(6) 0.4754(4) 0.144(7) Uani 0.571(6) 1 d D . P E 1
H4F1 H 0.4370 0.5028 0.4826 0.216 Uiso 0.571(6) 1 calc R U P E 1
H4F2 H 0.5009 0.4346 0.4958 0.216 Uiso 0.571(6) 1 calc R U P E 1
H4F3 H 0.3699 0.4344 0.4845 0.216 Uiso 0.571(6) 1 calc R U P E 1
C5F C 0.2581(7) 0.3488(7) 0.4034(5) 0.118(5) Uani 0.571(6) 1 d D U P E 1
H5F1 H 0.2125 0.3146 0.4185 0.177 Uiso 0.571(6) 1 calc R U P E 1
H5F2 H 0.2476 0.3468 0.3658 0.177 Uiso 0.571(6) 1 calc R U P E 1
H5F3 H 0.2363 0.3928 0.4153 0.177 Uiso 0.571(6) 1 calc R U P E 1
P10F P 0.5774(6) 0.2953(4) 0.3248(3) 0.057(3) Uiso 0.429(6) 1 d D U P E 2
O10F O 0.4765(7) 0.3466(6) 0.3063(3) 0.044(3) Uiso 0.429(6) 1 d D U P E 2
O23F O 0.4371(10) 0.4419(5) 0.4245(5) 0.085(4) Uiso 0.429(6) 1 d D U P E 2
O24F O 0.3371(7) 0.3459(6) 0.3958(3) 0.091(4) Uiso 0.429(6) 1 d D U P E 2
O30F O 0.5551(7) 0.2810(4) 0.3848(3) 0.047(3) Uiso 0.429(6) 1 d D U P E 2
O40F O 0.6880(6) 0.3287(6) 0.3206(4) 0.038(4) Uiso 0.429(6) 1 d D U P E 2
O50F O 0.5535(11) 0.2303(5) 0.2961(4) 0.056(4) Uiso 0.429(6) 1 d D U P E 2
C10F C 0.4588(9) 0.4032(5) 0.3387(4) 0.045(4) Uiso 0.429(6) 1 d D U P E 2
H10G H 0.3951 0.4292 0.3240 0.055 Uiso 0.429(6) 1 calc R U P E 2
H10H H 0.5246 0.4323 0.3399 0.055 Uiso 0.429(6) 1 calc R U P E 2
C20F C 0.4366(8) 0.3809(5) 0.3938(4) 0.055(4) Uiso 0.429(6) 1 d D U P E 2
C30F C 0.5378(9) 0.3375(6) 0.4153(4) 0.077(4) Uiso 0.429(6) 1 d D U P E 2
H30G H 0.6051 0.3654 0.4170 0.092 Uiso 0.429(6) 1 calc R U P E 2
H30H H 0.5248 0.3230 0.4507 0.092 Uiso 0.429(6) 1 calc R U P E 2
C40F C 0.3715(10) 0.4921(6) 0.4146(5) 0.070(5) Uiso 0.429(6) 1 d D . P E 2
H40M H 0.3836 0.5258 0.4416 0.105 Uiso 0.429(6) 1 calc R U P E 2
H40N H 0.2948 0.4769 0.4137 0.105 Uiso 0.429(6) 1 calc R U P E 2
H40O H 0.3866 0.5114 0.3813 0.105 Uiso 0.429(6) 1 calc R U P E 2
C50F C 0.3002(12) 0.3249(9) 0.4472(5) 0.112(7) Uiso 0.429(6) 1 d D . P E 2
H50J H 0.2298 0.3012 0.4424 0.168 Uiso 0.429(6) 1 calc R U P E 2
H50K H 0.2909 0.3644 0.4686 0.168 Uiso 0.429(6) 1 calc R U P E 2
H50L H 0.3557 0.2955 0.4641 0.168 Uiso 0.429(6) 1 calc R U P E 2
N1 N 0.8452(3) 0.2877(2) 0.24735(15) 0.0610(14) Uani 1 1 d D . . . .
H1N H 0.8569 0.3234 0.2263 0.092 Uiso 1 1 d DR U . . .
H2N H 0.8287 0.2507 0.2276 0.092 Uiso 1 1 d DR U . . .
H3N H 0.7874 0.2970 0.2673 0.092 Uiso 1 1 d DR U . . .
H4N H 0.9077 0.2798 0.2682 0.092 Uiso 1 1 d DR U . . .
N2 N 1.1450(3) 0.3796(2) 0.24714(16) 0.0651(15) Uani 1 1 d D . . . .
H5N H 1.2029 0.3686 0.2278 0.098 Uiso 1 1 d DR U . . .
H6N H 1.1292 0.3442 0.2678 0.098 Uiso 1 1 d DR U . . .
H7N H 1.1636 0.4159 0.2673 0.098 Uiso 1 1 d DR U . . .
H8N H 1.0841 0.3895 0.2257 0.098 Uiso 1 1 d DR U . . .
N3 N 0.6609(3) 0.4587(2) 0.25482(16) 0.0700(16) Uani 1 1 d D . . . .
H9N H 0.6742 0.4207 0.2739 0.105 Uiso 1 1 d DR U . . .
H10N H 0.7218 0.4685 0.2371 0.105 Uiso 1 1 d DR U . . .
H11N H 0.6466 0.4934 0.2763 0.105 Uiso 1 1 d DR U . . .
H12N H 0.6012 0.4520 0.2319 0.105 Uiso 1 1 d DR U . . .
N4 N 0.3614(3) 0.5448(2) 0.25624(15) 0.0612(14) Uani 1 1 d D . . . .
H13N H 0.3811 0.5087 0.2372 0.092 Uiso 1 1 d DR U . . .
H14N H 0.3482 0.5807 0.2349 0.092 Uiso 1 1 d DR U . . .
H15N H 0.2986 0.5349 0.2725 0.092 Uiso 1 1 d DR U . . .
H16N H 0.4175 0.5548 0.2803 0.092 Uiso 1 1 d DR U . . .
N5 N 0.8468(3) 0.6265(2) 0.24680(16) 0.0711(15) Uani 1 1 d D . . . .
H17N H 0.8289 0.5935 0.2233 0.107 Uiso 1 1 d DR U . . .
H18N H 0.7864 0.6363 0.2649 0.107 Uiso 1 1 d DR U . . .
H19N H 0.9036 0.6124 0.2691 0.107 Uiso 1 1 d DR U . . .
H20N H 0.8682 0.6640 0.2298 0.107 Uiso 1 1 d DR U . . .
N6 N 1.1404(3) 0.7086(2) 0.24867(17) 0.0751(16) Uani 1 1 d D . . . .
H21N H 1.1591 0.7459 0.2677 0.113 Uiso 1 1 d DR U . . .
H22N H 1.1972 0.6977 0.2286 0.113 Uiso 1 1 d DR U . . .
H23N H 1.1275 0.6739 0.2704 0.113 Uiso 1 1 d DR U . . .
H24N H 1.0779 0.7171 0.2280 0.113 Uiso 1 1 d DR U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
P1A O5A 1.487(5) . ?
P1A O4A 1.496(5) . ?
P1A O1A 1.577(4) . ?
P1A O3A 1.581(4) . ?
O1A C1A 1.451(7) . ?
O21A C2A 1.390(6) . ?
O21A C4A 1.427(7) . ?
O22A C5A 1.377(6) . ?
O22A C2A 1.428(7) . ?
O3A C3A 1.458(6) . ?
C1A C2A 1.526(8) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.510(7) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
P10A O50A 1.487(5) . ?
P10A O40A 1.495(5) . ?
P10A O10A 1.579(4) . ?
P10A O30A 1.582(4) . ?
O10A C10A 1.451(7) . ?
O23A C20A 1.391(7) . ?
O23A C40A 1.427(7) . ?
O24A C50A 1.378(7) . ?
O24A C20A 1.429(7) . ?
O30A C30A 1.457(6) . ?
C10A C20A 1.525(8) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C20A C30A 1.508(7) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
P1B O5B 1.473(4) . ?
P1B O4B 1.502(3) . ?
P1B O1B 1.586(4) . ?
P1B O3B 1.601(4) . ?
O1B C1B 1.454(6) . ?
O21B C4B 1.378(4) . ?
O21B C40B 1.379(5) . ?
O21B C2B 1.406(4) . ?
O22B C5B 1.380(4) . ?
O22B C2B 1.405(4) . ?
O3B C3B 1.426(6) . ?
C1B C2B 1.506(7) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.512(7) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C5B H5B1 0.9600 . ?
C5B H5B2 0.9600 . ?
C5B H5B3 0.9600 . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
P1C O5C 1.467(4) . ?
P1C O4C 1.484(4) . ?
P1C O1C 1.586(4) . ?
P1C O3C 1.591(4) . ?
O1C C1C 1.402(6) . ?
O21C C2C 1.396(7) . ?
O21C C4C 1.469(7) . ?
O22C C5C 1.392(6) . ?
O22C C2C 1.415(6) . ?
O3C C3C 1.403(6) . ?
C1C C2C 1.528(8) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C C3C 1.526(7) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C H4C1 0.9600 . ?
C4C H4C2 0.9600 . ?
C4C H4C3 0.9600 . ?
C5C H5C1 0.9600 . ?
C5C H5C2 0.9600 . ?
C5C H5C3 0.9600 . ?
P1D O4D 1.491(4) . ?
P1D O5D 1.495(4) . ?
P1D O3D 1.593(4) . ?
P1D O1D 1.617(4) . ?
O1D C1D 1.399(6) . ?
O21D C4D 1.392(9) . ?
O21D C2D 1.452(9) . ?
O22D C2D 1.403(10) . ?
O22D C5D 1.435(9) . ?
O3D C3D 1.276(7) . ?
C1D C2D 1.568(7) . ?
C1D H1D1 0.9700 . ?
C1D H1D2 0.9700 . ?
C2D C3D 1.543(9) . ?
C3D H3D1 0.9700 . ?
C3D H3D2 0.9700 . ?
C4D H4D1 0.9600 . ?
C4D H4D2 0.9600 . ?
C4D H4D3 0.9600 . ?
C5D H5D1 0.9600 . ?
C5D H5D2 0.9600 . ?
C5D H5D3 0.9600 . ?
P10D O40D 1.490(4) . ?
P10D O50D 1.493(4) . ?
P10D O30D 1.596(4) . ?
P10D O10D 1.619(4) . ?
O10D C10D 1.402(6) . ?
O23D C40D 1.393(9) . ?
O23D C20D 1.452(9) . ?
O24D C20D 1.404(10) . ?
O24D C50D 1.435(9) . ?
O30D C30D 1.277(7) . ?
C10D C20D 1.568(7) . ?
C10D H10C 0.9700 . ?
C10D H10D 0.9700 . ?
C20D C30D 1.542(9) . ?
C30D H30C 0.9700 . ?
C30D H30D 0.9700 . ?
C40D H40G 0.9600 . ?
C40D H40H 0.9600 . ?
C40D H40I 0.9600 . ?
C50D H50D 0.9600 . ?
C50D H50E 0.9600 . ?
C50D H50F 0.9600 . ?
P1E O4E 1.474(5) . ?
P1E O5E 1.498(5) . ?
P1E O1E 1.584(4) . ?
P1E O3E 1.606(4) . ?
O1E C1E 1.435(7) . ?
O21E C4E 1.398(10) . ?
O21E C2E 1.411(7) . ?
O22E C2E 1.416(7) . ?
O22E C5E 1.440(8) . ?
O3E C3E 1.398(6) . ?
C1E C2E 1.539(9) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C2E C3E 1.530(8) . ?
C3E H3E1 0.9700 . ?
C3E H3E2 0.9700 . ?
C4E H4E1 0.9600 . ?
C4E H4E2 0.9600 . ?
C4E H4E3 0.9600 . ?
C5E H5E1 0.9600 . ?
C5E H5E2 0.9600 . ?
C5E H5E3 0.9600 . ?
P10E O40E 1.474(5) . ?
P10E O50E 1.499(5) . ?
P10E O10E 1.583(5) . ?
P10E O30E 1.605(4) . ?
O10E C10E 1.435(7) . ?
O23E C40E 1.399(11) . ?
O23E C20E 1.411(7) . ?
O24E C20E 1.416(8) . ?
O24E C50E 1.440(8) . ?
O30E C30E 1.397(6) . ?
C10E C20E 1.539(9) . ?
C10E H10E 0.9700 . ?
C10E H10F 0.9700 . ?
C20E C30E 1.530(8) . ?
C30E H30E 0.9700 . ?
C30E H30F 0.9700 . ?
C40E H40J 0.9600 . ?
C40E H40K 0.9600 . ?
C40E H40L 0.9600 . ?
C50E H50G 0.9600 . ?
C50E H50H 0.9600 . ?
C50E H50I 0.9600 . ?
P1F O4F 1.482(4) . ?
P1F O5F 1.492(4) . ?
P1F O3F 1.595(4) . ?
P1F O1F 1.617(4) . ?
O1F C1F 1.411(6) . ?
O21F C4F 1.274(11) . ?
O21F C2F 1.434(7) . ?
O22F C2F 1.373(7) . ?
O22F C5F 1.470(8) . ?
O3F C3F 1.383(7) . ?
C1F C2F 1.511(7) . ?
C1F H1F1 0.9700 . ?
C1F H1F2 0.9700 . ?
C2F C3F 1.549(8) . ?
C3F H3F1 0.9700 . ?
C3F H3F2 0.9700 . ?
C4F H4F1 0.9600 . ?
C4F H4F2 0.9600 . ?
C4F H4F3 0.9600 . ?
C5F H5F1 0.9600 . ?
C5F H5F2 0.9600 . ?
C5F H5F3 0.9600 . ?
P10F O40F 1.482(4) . ?
P10F O50F 1.492(4) . ?
P10F O30F 1.595(4) . ?
P10F O10F 1.617(4) . ?
O10F C10F 1.412(6) . ?
O23F C40F 1.274(11) . ?
O23F C20F 1.435(7) . ?
O24F C20F 1.373(7) . ?
O24F C50F 1.469(8) . ?
O30F C30F 1.382(7) . ?
C10F C20F 1.511(7) . ?
C10F H10G 0.9700 . ?
C10F H10H 0.9700 . ?
C20F C30F 1.548(8) . ?
C30F H30G 0.9700 . ?
C30F H30H 0.9700 . ?
C40F H40M 0.9600 . ?
C40F H40N 0.9600 . ?
C40F H40O 0.9600 . ?
C50F H50J 0.9600 . ?
C50F H50K 0.9600 . ?
C50F H50L 0.9600 . ?
N1 H1N 0.9001 . ?
N1 H2N 0.9000 . ?
N1 H3N 0.9001 . ?
N1 H4N 0.9003 . ?
N2 H5N 0.8999 . ?
N2 H6N 0.9006 . ?
N2 H7N 0.9000 . ?
N2 H8N 0.9000 . ?
N3 H9N 0.9002 . ?
N3 H10N 0.9002 . ?
N3 H11N 0.9001 . ?
N3 H12N 0.9000 . ?
N4 H13N 0.9004 . ?
N4 H14N 0.9001 . ?
N4 H15N 0.9002 . ?
N4 H16N 0.8999 . ?
N5 H17N 0.9000 . ?
N5 H18N 0.9002 . ?
N5 H19N 0.9001 . ?
N5 H20N 0.9003 . ?
N6 H21N 0.9003 . ?
N6 H22N 0.9002 . ?
N6 H23N 0.9001 . ?
N6 H24N 0.9001 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O5A P1A O4A 119.2(2) . . ?
O5A P1A O1A 107.6(3) . . ?
O4A P1A O1A 110.5(3) . . ?
O5A P1A O3A 105.7(3) . . ?
O4A P1A O3A 109.9(3) . . ?
O1A P1A O3A 102.6(2) . . ?
C1A O1A P1A 117.8(4) . . ?
C2A O21A C4A 117.2(5) . . ?
C5A O22A C2A 117.4(6) . . ?
C3A O3A P1A 116.4(3) . . ?
O1A C1A C2A 112.1(5) . . ?
O1A C1A H1A1 109.2 . . ?
C2A C1A H1A1 109.2 . . ?
O1A C1A H1A2 109.2 . . ?
C2A C1A H1A2 109.2 . . ?
H1A1 C1A H1A2 107.9 . . ?
O21A C2A O22A 113.4(5) . . ?
O21A C2A C3A 112.4(5) . . ?
O22A C2A C3A 103.6(5) . . ?
O21A C2A C1A 104.9(5) . . ?
O22A C2A C1A 113.6(6) . . ?
C3A C2A C1A 109.1(5) . . ?
O3A C3A C2A 111.5(5) . . ?
O3A C3A H3A1 109.3 . . ?
C2A C3A H3A1 109.3 . . ?
O3A C3A H3A2 109.3 . . ?
C2A C3A H3A2 109.3 . . ?
H3A1 C3A H3A2 108.0 . . ?
O21A C4A H4A1 109.5 . . ?
O21A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
O21A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
O22A C5A H5A1 109.5 . . ?
O22A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
O22A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O50A P10A O40A 119.5(3) . . ?
O50A P10A O10A 107.5(4) . . ?
O40A P10A O10A 110.6(3) . . ?
O50A P10A O30A 105.8(4) . . ?
O40A P10A O30A 110.0(3) . . ?
O10A P10A O30A 101.9(3) . . ?
C10A O10A P10A 117.2(5) . . ?
C20A O23A C40A 117.2(6) . . ?
C50A O24A C20A 117.0(7) . . ?
C30A O30A P10A 116.0(4) . . ?
O10A C10A C20A 112.5(5) . . ?
O10A C10A H10A 109.1 . . ?
C20A C10A H10A 109.1 . . ?
O10A C10A H10B 109.1 . . ?
C20A C10A H10B 109.1 . . ?
H10A C10A H10B 107.8 . . ?
O23A C20A O24A 113.0(5) . . ?
O23A C20A C30A 112.3(6) . . ?
O24A C20A C30A 103.7(6) . . ?
O23A C20A C10A 104.8(6) . . ?
O24A C20A C10A 113.4(6) . . ?
C30A C20A C10A 109.8(5) . . ?
O30A C30A C20A 112.1(5) . . ?
O30A C30A H30A 109.2 . . ?
C20A C30A H30A 109.2 . . ?
O30A C30A H30B 109.2 . . ?
C20A C30A H30B 109.2 . . ?
H30A C30A H30B 107.9 . . ?
O23A C40A H40A 109.5 . . ?
O23A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
O23A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O24A C50A H50A 109.5 . . ?
O24A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
O24A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
O5B P1B O4B 118.6(2) . . ?
O5B P1B O1B 106.1(2) . . ?
O4B P1B O1B 110.4(2) . . ?
O5B P1B O3B 108.9(2) . . ?
O4B P1B O3B 109.7(2) . . ?
O1B P1B O3B 101.82(19) . . ?
C1B O1B P1B 118.5(3) . . ?
C4B O21B C2B 119.2(5) . . ?
C40B O21B C2B 117(3) . . ?
C5B O22B C2B 116.3(4) . . ?
C3B O3B P1B 117.2(3) . . ?
O1B C1B C2B 110.2(4) . . ?
O1B C1B H1B1 109.6 . . ?
C2B C1B H1B1 109.6 . . ?
O1B C1B H1B2 109.6 . . ?
C2B C1B H1B2 109.6 . . ?
H1B1 C1B H1B2 108.1 . . ?
O22B C2B O21B 113.4(4) . . ?
O22B C2B C1B 116.6(4) . . ?
O21B C2B C1B 103.6(4) . . ?
O22B C2B C3B 103.1(4) . . ?
O21B C2B C3B 110.5(4) . . ?
C1B C2B C3B 109.7(4) . . ?
O3B C3B C2B 112.3(4) . . ?
O3B C3B H3B1 109.1 . . ?
C2B C3B H3B1 109.1 . . ?
O3B C3B H3B2 109.1 . . ?
C2B C3B H3B2 109.1 . . ?
H3B1 C3B H3B2 107.9 . . ?
O22B C5B H5B1 109.5 . . ?
O22B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
O22B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
O21B C4B H4B1 109.5 . . ?
O21B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
O21B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
O21B C40B H40D 109.5 . . ?
O21B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
O21B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O5C P1C O4C 118.5(2) . . ?
O5C P1C O1C 111.8(3) . . ?
O4C P1C O1C 106.1(2) . . ?
O5C P1C O3C 106.6(2) . . ?
O4C P1C O3C 111.1(2) . . ?
O1C P1C O3C 101.4(2) . . ?
C1C O1C P1C 116.2(4) . . ?
C2C O21C C4C 114.3(5) . . ?
C5C O22C C2C 116.1(5) . . ?
C3C O3C P1C 117.1(4) . . ?
O1C C1C C2C 112.0(5) . . ?
O1C C1C H1C1 109.2 . . ?
C2C C1C H1C1 109.2 . . ?
O1C C1C H1C2 109.2 . . ?
C2C C1C H1C2 109.2 . . ?
H1C1 C1C H1C2 107.9 . . ?
O21C C2C O22C 112.2(5) . . ?
O21C C2C C3C 110.0(6) . . ?
O22C C2C C3C 106.3(5) . . ?
O21C C2C C1C 105.8(5) . . ?
O22C C2C C1C 113.2(6) . . ?
C3C C2C C1C 109.4(5) . . ?
O3C C3C C2C 112.4(6) . . ?
O3C C3C H3C1 109.1 . . ?
C2C C3C H3C1 109.1 . . ?
O3C C3C H3C2 109.1 . . ?
C2C C3C H3C2 109.1 . . ?
H3C1 C3C H3C2 107.9 . . ?
O21C C4C H4C1 109.5 . . ?
O21C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
O21C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
O22C C5C H5C1 109.5 . . ?
O22C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
O22C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
O4D P1D O5D 119.2(3) . . ?
O4D P1D O3D 109.5(3) . . ?
O5D P1D O3D 109.4(3) . . ?
O4D P1D O1D 110.0(3) . . ?
O5D P1D O1D 104.6(3) . . ?
O3D P1D O1D 102.8(2) . . ?
C1D O1D P1D 118.5(4) . . ?
C4D O21D C2D 116.0(6) . . ?
C2D O22D C5D 115.8(6) . . ?
C3D O3D P1D 124.5(5) . . ?
O1D C1D C2D 110.0(6) . . ?
O1D C1D H1D1 109.7 . . ?
C2D C1D H1D1 109.7 . . ?
O1D C1D H1D2 109.7 . . ?
C2D C1D H1D2 109.7 . . ?
H1D1 C1D H1D2 108.2 . . ?
O22D C2D O21D 112.4(6) . . ?
O22D C2D C3D 108.8(6) . . ?
O21D C2D C3D 109.9(5) . . ?
O22D C2D C1D 109.5(6) . . ?
O21D C2D C1D 104.5(6) . . ?
C3D C2D C1D 111.8(6) . . ?
O3D C3D C2D 114.6(6) . . ?
O3D C3D H3D1 108.6 . . ?
C2D C3D H3D1 108.6 . . ?
O3D C3D H3D2 108.6 . . ?
C2D C3D H3D2 108.6 . . ?
H3D1 C3D H3D2 107.6 . . ?
O21D C4D H4D1 109.5 . . ?
O21D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
O21D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
O22D C5D H5D1 109.5 . . ?
O22D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
O22D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
O40D P10D O50D 119.7(3) . . ?
O40D P10D O30D 109.2(3) . . ?
O50D P10D O30D 109.5(3) . . ?
O40D P10D O10D 109.9(4) . . ?
O50D P10D O10D 105.1(3) . . ?
O30D P10D O10D 102.0(2) . . ?
C10D O10D P10D 117.3(4) . . ?
C40D O23D C20D 115.8(6) . . ?
C20D O24D C50D 116.0(6) . . ?
C30D O30D P10D 123.2(5) . . ?
O10D C10D C20D 109.9(6) . . ?
O10D C10D H10C 109.7 . . ?
C20D C10D H10C 109.7 . . ?
O10D C10D H10D 109.7 . . ?
C20D C10D H10D 109.7 . . ?
H10C C10D H10D 108.2 . . ?
O24D C20D O23D 112.5(6) . . ?
O24D C20D C30D 108.9(6) . . ?
O23D C20D C30D 109.3(6) . . ?
O24D C20D C10D 109.2(6) . . ?
O23D C20D C10D 104.6(6) . . ?
C30D C20D C10D 112.3(6) . . ?
O30D C30D C20D 114.8(6) . . ?
O30D C30D H30C 108.6 . . ?
C20D C30D H30C 108.6 . . ?
O30D C30D H30D 108.6 . . ?
C20D C30D H30D 108.6 . . ?
H30C C30D H30D 107.5 . . ?
O23D C40D H40G 109.5 . . ?
O23D C40D H40H 109.5 . . ?
H40G C40D H40H 109.5 . . ?
O23D C40D H40I 109.5 . . ?
H40G C40D H40I 109.5 . . ?
H40H C40D H40I 109.5 . . ?
O24D C50D H50D 109.5 . . ?
O24D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
O24D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
O4E P1E O5E 117.9(3) . . ?
O4E P1E O1E 109.2(3) . . ?
O5E P1E O1E 109.7(3) . . ?
O4E P1E O3E 110.4(3) . . ?
O5E P1E O3E 106.8(3) . . ?
O1E P1E O3E 101.7(2) . . ?
C1E O1E P1E 114.4(5) . . ?
C4E O21E C2E 118.9(8) . . ?
C2E O22E C5E 114.5(7) . . ?
C3E O3E P1E 117.7(4) . . ?
O1E C1E C2E 109.6(5) . . ?
O1E C1E H1E1 109.7 . . ?
C2E C1E H1E1 109.7 . . ?
O1E C1E H1E2 109.7 . . ?
C2E C1E H1E2 109.7 . . ?
H1E1 C1E H1E2 108.2 . . ?
O21E C2E O22E 111.5(6) . . ?
O21E C2E C3E 110.2(6) . . ?
O22E C2E C3E 105.4(6) . . ?
O21E C2E C1E 106.9(6) . . ?
O22E C2E C1E 111.4(6) . . ?
C3E C2E C1E 111.5(6) . . ?
O3E C3E C2E 110.4(5) . . ?
O3E C3E H3E1 109.6 . . ?
C2E C3E H3E1 109.6 . . ?
O3E C3E H3E2 109.6 . . ?
C2E C3E H3E2 109.6 . . ?
H3E1 C3E H3E2 108.1 . . ?
O21E C4E H4E1 109.5 . . ?
O21E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
O21E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
O22E C5E H5E1 109.5 . . ?
O22E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
O22E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
O40E P10E O50E 117.7(3) . . ?
O40E P10E O10E 109.4(4) . . ?
O50E P10E O10E 109.6(4) . . ?
O40E P10E O30E 110.5(3) . . ?
O50E P10E O30E 106.6(3) . . ?
O10E P10E O30E 101.9(3) . . ?
C10E O10E P10E 114.7(5) . . ?
C40E O23E C20E 118.5(8) . . ?
C20E O24E C50E 114.8(7) . . ?
C30E O30E P10E 118.1(5) . . ?
O10E C10E C20E 109.5(6) . . ?
O10E C10E H10E 109.8 . . ?
C20E C10E H10E 109.8 . . ?
O10E C10E H10F 109.8 . . ?
C20E C10E H10F 109.8 . . ?
H10E C10E H10F 108.2 . . ?
O23E C20E O24E 111.5(6) . . ?
O23E C20E C30E 110.0(7) . . ?
O24E C20E C30E 105.5(6) . . ?
O23E C20E C10E 107.0(6) . . ?
O24E C20E C10E 111.7(7) . . ?
C30E C20E C10E 111.3(6) . . ?
O30E C30E C20E 110.6(5) . . ?
O30E C30E H30E 109.5 . . ?
C20E C30E H30E 109.5 . . ?
O30E C30E H30F 109.5 . . ?
C20E C30E H30F 109.5 . . ?
H30E C30E H30F 108.1 . . ?
O23E C40E H40J 109.5 . . ?
O23E C40E H40K 109.5 . . ?
H40J C40E H40K 109.5 . . ?
O23E C40E H40L 109.5 . . ?
H40J C40E H40L 109.5 . . ?
H40K C40E H40L 109.5 . . ?
O24E C50E H50G 109.5 . . ?
O24E C50E H50H 109.5 . . ?
H50G C50E H50H 109.5 . . ?
O24E C50E H50I 109.5 . . ?
H50G C50E H50I 109.5 . . ?
H50H C50E H50I 109.5 . . ?
O4F P1F O5F 119.1(3) . . ?
O4F P1F O3F 110.7(3) . . ?
O5F P1F O3F 106.3(3) . . ?
O4F P1F O1F 110.4(3) . . ?
O5F P1F O1F 106.2(3) . . ?
O3F P1F O1F 103.0(2) . . ?
C1F O1F P1F 117.5(4) . . ?
C4F O21F C2F 124.2(8) . . ?
C2F O22F C5F 118.9(5) . . ?
C3F O3F P1F 115.8(4) . . ?
O1F C1F C2F 110.9(5) . . ?
O1F C1F H1F1 109.5 . . ?
C2F C1F H1F1 109.5 . . ?
O1F C1F H1F2 109.5 . . ?
C2F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 108.0 . . ?
O22F C2F O21F 112.0(5) . . ?
O22F C2F C1F 112.8(6) . . ?
O21F C2F C1F 105.7(5) . . ?
O22F C2F C3F 111.1(6) . . ?
O21F C2F C3F 107.0(6) . . ?
C1F C2F C3F 108.0(5) . . ?
O3F C3F C2F 112.0(6) . . ?
O3F C3F H3F1 109.2 . . ?
C2F C3F H3F1 109.2 . . ?
O3F C3F H3F2 109.2 . . ?
C2F C3F H3F2 109.2 . . ?
H3F1 C3F H3F2 107.9 . . ?
O21F C4F H4F1 109.5 . . ?
O21F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
O21F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
O22F C5F H5F1 109.5 . . ?
O22F C5F H5F2 109.5 . . ?
H5F1 C5F H5F2 109.5 . . ?
O22F C5F H5F3 109.5 . . ?
H5F1 C5F H5F3 109.5 . . ?
H5F2 C5F H5F3 109.5 . . ?
O40F P10F O50F 119.1(3) . . ?
O40F P10F O30F 110.7(3) . . ?
O50F P10F O30F 106.3(3) . . ?
O40F P10F O10F 110.4(3) . . ?
O50F P10F O10F 106.1(3) . . ?
O30F P10F O10F 102.9(3) . . ?
C10F O10F P10F 117.3(4) . . ?
C40F O23F C20F 124.1(8) . . ?
C20F O24F C50F 118.9(6) . . ?
C30F O30F P10F 116.1(5) . . ?
O10F C10F C20F 110.9(6) . . ?
O10F C10F H10G 109.5 . . ?
C20F C10F H10G 109.5 . . ?
O10F C10F H10H 109.5 . . ?
C20F C10F H10H 109.5 . . ?
H10G C10F H10H 108.1 . . ?
O24F C20F O23F 111.8(5) . . ?
O24F C20F C10F 112.6(6) . . ?
O23F C20F C10F 105.6(5) . . ?
O24F C20F C30F 111.4(6) . . ?
O23F C20F C30F 107.0(6) . . ?
C10F C20F C30F 108.1(5) . . ?
O30F C30F C20F 112.6(6) . . ?
O30F C30F H30G 109.1 . . ?
C20F C30F H30G 109.1 . . ?
O30F C30F H30H 109.1 . . ?
C20F C30F H30H 109.1 . . ?
H30G C30F H30H 107.8 . . ?
O23F C40F H40M 109.5 . . ?
O23F C40F H40N 109.5 . . ?
H40M C40F H40N 109.5 . . ?
O23F C40F H40O 109.5 . . ?
H40M C40F H40O 109.5 . . ?
H40N C40F H40O 109.5 . . ?
O24F C50F H50J 109.5 . . ?
O24F C50F H50K 109.5 . . ?
H50J C50F H50K 109.5 . . ?
O24F C50F H50L 109.5 . . ?
H50J C50F H50L 109.5 . . ?
H50K C50F H50L 109.5 . . ?
H1N N1 H2N 109.5 . . ?
H1N N1 H3N 109.5 . . ?
H2N N1 H3N 109.5 . . ?
H1N N1 H4N 109.5 . . ?
H2N N1 H4N 109.5 . . ?
H3N N1 H4N 109.5 . . ?
H5N N2 H6N 109.4 . . ?
H5N N2 H7N 109.5 . . ?
H6N N2 H7N 109.4 . . ?
H5N N2 H8N 109.5 . . ?
H6N N2 H8N 109.4 . . ?
H7N N2 H8N 109.5 . . ?
H9N N3 H10N 109.4 . . ?
H9N N3 H11N 109.5 . . ?
H10N N3 H11N 109.5 . . ?
H9N N3 H12N 109.5 . . ?
H10N N3 H12N 109.5 . . ?
H11N N3 H12N 109.5 . . ?
H13N N4 H14N 109.4 . . ?
H13N N4 H15N 109.4 . . ?
H14N N4 H15N 109.5 . . ?
H13N N4 H16N 109.5 . . ?
H14N N4 H16N 109.5 . . ?
H15N N4 H16N 109.5 . . ?
H17N N5 H18N 109.5 . . ?
H17N N5 H19N 109.5 . . ?
H18N N5 H19N 109.5 . . ?
H17N N5 H20N 109.5 . . ?
H18N N5 H20N 109.4 . . ?
H19N N5 H20N 109.5 . . ?
H21N N6 H22N 109.5 . . ?
H21N N6 H23N 109.5 . . ?
H22N N6 H23N 109.5 . . ?
H21N N6 H24N 109.5 . . ?
H22N N6 H24N 109.5 . . ?
H23N N6 H24N 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O5A P1A O1A C1A 161.0(5) . . . . ?
O4A P1A O1A C1A -67.3(5) . . . . ?
O3A P1A O1A C1A 49.8(5) . . . . ?
O5A P1A O3A C3A -164.2(5) . . . . ?
O4A P1A O3A C3A 66.0(5) . . . . ?
O1A P1A O3A C3A -51.6(5) . . . . ?
P1A O1A C1A C2A -55.3(6) . . . . ?
C4A O21A C2A O22A 69.8(9) . . . . ?
C4A O21A C2A C3A -47.3(9) . . . . ?
C4A O21A C2A C1A -165.7(7) . . . . ?
C5A O22A C2A O21A 53.9(9) . . . . ?
C5A O22A C2A C3A 176.0(7) . . . . ?
C5A O22A C2A C1A -65.8(8) . . . . ?
O1A C1A C2A O21A 174.9(5) . . . . ?
O1A C1A C2A O22A -60.8(7) . . . . ?
O1A C1A C2A C3A 54.3(6) . . . . ?
P1A O3A C3A C2A 59.6(6) . . . . ?
O21A C2A C3A O3A -172.4(5) . . . . ?
O22A C2A C3A O3A 64.9(6) . . . . ?
C1A C2A C3A O3A -56.4(6) . . . . ?
O50A P10A O10A C10A 80.1(10) . . . . ?
O40A P10A O10A C10A -147.9(10) . . . . ?
O30A P10A O10A C10A -30.9(10) . . . . ?
O50A P10A O30A C30A -144.8(9) . . . . ?
O40A P10A O30A C30A 84.8(9) . . . . ?
O10A P10A O30A C30A -32.5(9) . . . . ?
P10A O10A C10A C20A 64.4(8) . . . . ?
C40A O23A C20A O24A 39(2) . . . . ?
C40A O23A C20A C30A -77.9(19) . . . . ?
C40A O23A C20A C10A 162.9(19) . . . . ?
C50A O24A C20A O23A 60(2) . . . . ?
C50A O24A C20A C30A -178(2) . . . . ?
C50A O24A C20A C10A -59(2) . . . . ?
O10A C10A C20A O23A 92.7(10) . . . . ?
O10A C10A C20A O24A -143.5(10) . . . . ?
O10A C10A C20A C30A -28.1(10) . . . . ?
P10A O30A C30A C20A 67.5(8) . . . . ?
O23A C20A C30A O30A -148.5(9) . . . . ?
O24A C20A C30A O30A 89.2(10) . . . . ?
C10A C20A C30A O30A -32.3(10) . . . . ?
O5B P1B O1B C1B 163.6(4) . . . . ?
O4B P1B O1B C1B -66.7(4) . . . . ?
O3B P1B O1B C1B 49.7(4) . . . . ?
O5B P1B O3B C3B -160.6(4) . . . . ?
O4B P1B O3B C3B 68.2(4) . . . . ?
O1B P1B O3B C3B -48.8(4) . . . . ?
P1B O1B C1B C2B -57.6(5) . . . . ?
C5B O22B C2B O21B 67.3(7) . . . . ?
C5B O22B C2B C1B -52.9(7) . . . . ?
C5B O22B C2B C3B -173.2(5) . . . . ?
C4B O21B C2B O22B 44.1(8) . . . . ?
C40B O21B C2B O22B -34(3) . . . . ?
C4B O21B C2B C1B 171.4(6) . . . . ?
C40B O21B C2B C1B 93(3) . . . . ?
C4B O21B C2B C3B -71.1(7) . . . . ?
C40B O21B C2B C3B -149(3) . . . . ?
O1B C1B C2B O22B -60.5(6) . . . . ?
O1B C1B C2B O21B 174.2(4) . . . . ?
O1B C1B C2B C3B 56.2(5) . . . . ?
P1B O3B C3B C2B 57.0(5) . . . . ?
O22B C2B C3B O3B 67.6(5) . . . . ?
O21B C2B C3B O3B -170.9(4) . . . . ?
C1B C2B C3B O3B -57.3(5) . . . . ?
O5C P1C O1C C1C 75.8(5) . . . . ?
O4C P1C O1C C1C -153.6(4) . . . . ?
O3C P1C O1C C1C -37.4(5) . . . . ?
O5C P1C O3C C3C -144.7(4) . . . . ?
O4C P1C O3C C3C 84.8(5) . . . . ?
O1C P1C O3C C3C -27.6(5) . . . . ?
P1C O1C C1C C2C 67.4(6) . . . . ?
C4C O21C C2C O22C 60.7(7) . . . . ?
C4C O21C C2C C3C -57.4(7) . . . . ?
C4C O21C C2C C1C -175.4(5) . . . . ?
C5C O22C C2C O21C 62.4(8) . . . . ?
C5C O22C C2C C3C -177.3(6) . . . . ?
C5C O22C C2C C1C -57.3(8) . . . . ?
O1C C1C C2C O21C 90.6(6) . . . . ?
O1C C1C C2C O22C -146.2(5) . . . . ?
O1C C1C C2C C3C -27.9(8) . . . . ?
P1C O3C C3C C2C 64.7(6) . . . . ?
O21C C2C C3C O3C -149.5(5) . . . . ?
O22C C2C C3C O3C 88.9(6) . . . . ?
C1C C2C C3C O3C -33.6(8) . . . . ?
O4D P1D O1D C1D -71.0(6) . . . . ?
O5D P1D O1D C1D 159.9(6) . . . . ?
O3D P1D O1D C1D 45.5(6) . . . . ?
O4D P1D O3D C3D 75.3(8) . . . . ?
O5D P1D O3D C3D -152.4(7) . . . . ?
O1D P1D O3D C3D -41.6(8) . . . . ?
P1D O1D C1D C2D -54.6(8) . . . . ?
C5D O22D C2D O21D 72.5(10) . . . . ?
C5D O22D C2D C3D -165.6(10) . . . . ?
C5D O22D C2D C1D -43.2(12) . . . . ?
C4D O21D C2D O22D 44.1(11) . . . . ?
C4D O21D C2D C3D -77.2(11) . . . . ?
C4D O21D C2D C1D 162.7(10) . . . . ?
O1D C1D C2D O22D -69.6(8) . . . . ?
O1D C1D C2D O21D 169.8(7) . . . . ?
O1D C1D C2D C3D 51.0(8) . . . . ?
P1D O3D C3D C2D 46.0(9) . . . . ?
O22D C2D C3D O3D 74.2(9) . . . . ?
O21D C2D C3D O3D -162.4(8) . . . . ?
C1D C2D C3D O3D -46.9(8) . . . . ?
O40D P10D O10D C10D -83.7(6) . . . . ?
O50D P10D O10D C10D 146.3(6) . . . . ?
O30D P10D O10D C10D 32.1(6) . . . . ?
O40D P10D O30D C30D 145.7(8) . . . . ?
O50D P10D O30D C30D -81.5(8) . . . . ?
O10D P10D O30D C30D 29.4(8) . . . . ?
P10D O10D C10D C20D -61.8(8) . . . . ?
C50D O24D C20D O23D -57.6(10) . . . . ?
C50D O24D C20D C30D 63.8(11) . . . . ?
C50D O24D C20D C10D -173.2(9) . . . . ?
C40D O23D C20D O24D -61.5(11) . . . . ?
C40D O23D C20D C30D 177.4(10) . . . . ?
C40D O23D C20D C10D 56.9(11) . . . . ?
O10D C10D C20D O24D -85.5(8) . . . . ?
O10D C10D C20D O23D 153.9(6) . . . . ?
O10D C10D C20D C30D 35.5(9) . . . . ?
P10D O30D C30D C20D -54.7(9) . . . . ?
O24D C20D C30D O30D 140.5(7) . . . . ?
O23D C20D C30D O30D -96.2(9) . . . . ?
C10D C20D C30D O30D 19.4(9) . . . . ?
O4E P1E O1E C1E -155.8(6) . . . . ?
O5E P1E O1E C1E 73.7(6) . . . . ?
O3E P1E O1E C1E -39.1(6) . . . . ?
O4E P1E O3E C3E 87.7(6) . . . . ?
O5E P1E O3E C3E -143.0(6) . . . . ?
O1E P1E O3E C3E -28.1(6) . . . . ?
P1E O1E C1E C2E 69.3(6) . . . . ?
C4E O21E C2E O22E 60.4(12) . . . . ?
C4E O21E C2E C3E -56.2(11) . . . . ?
C4E O21E C2E C1E -177.6(9) . . . . ?
C5E O22E C2E O21E 66.4(10) . . . . ?
C5E O22E C2E C3E -174.1(8) . . . . ?
C5E O22E C2E C1E -53.0(10) . . . . ?
O1E C1E C2E O21E 90.4(7) . . . . ?
O1E C1E C2E O22E -147.5(6) . . . . ?
O1E C1E C2E C3E -30.1(7) . . . . ?
P1E O3E C3E C2E 64.6(6) . . . . ?
O21E C2E C3E O3E -150.7(6) . . . . ?
O22E C2E C3E O3E 88.8(7) . . . . ?
C1E C2E C3E O3E -32.2(8) . . . . ?
O40E P10E O10E C10E -61.2(7) . . . . ?
O50E P10E O10E C10E 168.3(7) . . . . ?
O30E P10E O10E C10E 55.7(7) . . . . ?
O40E P10E O30E C30E 62.5(7) . . . . ?
O50E P10E O30E C30E -168.5(7) . . . . ?
O10E P10E O30E C30E -53.6(7) . . . . ?
P10E O10E C10E C20E -61.5(7) . . . . ?
C40E O23E C20E O24E 69.9(15) . . . . ?
C40E O23E C20E C30E -46.7(15) . . . . ?
C40E O23E C20E C10E -167.8(13) . . . . ?
C50E O24E C20E O23E 48.2(17) . . . . ?
C50E O24E C20E C30E 167.5(15) . . . . ?
C50E O24E C20E C10E -71.5(16) . . . . ?
O10E C10E C20E O23E 176.8(8) . . . . ?
O10E C10E C20E O24E -60.9(9) . . . . ?
O10E C10E C20E C30E 56.7(7) . . . . ?
P10E O30E C30E C20E 55.4(8) . . . . ?
O23E C20E C30E O30E -171.8(8) . . . . ?
O24E C20E C30E O30E 67.9(8) . . . . ?
C10E C20E C30E O30E -53.4(7) . . . . ?
O4F P1F O1F C1F -69.6(6) . . . . ?
O5F P1F O1F C1F 160.0(5) . . . . ?
O3F P1F O1F C1F 48.5(6) . . . . ?
O4F P1F O3F C3F 68.4(6) . . . . ?
O5F P1F O3F C3F -160.9(6) . . . . ?
O1F P1F O3F C3F -49.5(6) . . . . ?
P1F O1F C1F C2F -56.9(7) . . . . ?
C5F O22F C2F O21F 70.4(10) . . . . ?
C5F O22F C2F C1F -48.6(10) . . . . ?
C5F O22F C2F C3F -170.0(8) . . . . ?
C4F O21F C2F O22F 43.0(13) . . . . ?
C4F O21F C2F C1F 166.2(11) . . . . ?
C4F O21F C2F C3F -78.9(12) . . . . ?
O1F C1F C2F O22F -65.5(7) . . . . ?
O1F C1F C2F O21F 171.9(5) . . . . ?
O1F C1F C2F C3F 57.6(7) . . . . ?
P1F O3F C3F C2F 59.7(8) . . . . ?
O22F C2F C3F O3F 63.9(8) . . . . ?
O21F C2F C3F O3F -173.6(6) . . . . ?
C1F C2F C3F O3F -60.2(8) . . . . ?
O40F P10F O10F C10F -68.9(7) . . . . ?
O50F P10F O10F C10F 160.7(6) . . . . ?
O30F P10F O10F C10F 49.2(6) . . . . ?
O40F P10F O30F C30F 68.7(7) . . . . ?
O50F P10F O30F C30F -160.6(6) . . . . ?
O10F P10F O30F C30F -49.2(7) . . . . ?
P10F O10F C10F C20F -57.6(8) . . . . ?
C50F O24F C20F O23F -57.2(13) . . . . ?
C50F O24F C20F C10F -175.9(11) . . . . ?
C50F O24F C20F C30F 62.5(13) . . . . ?
C40F O23F C20F O24F -64.3(14) . . . . ?
C40F O23F C20F C10F 58.5(13) . . . . ?
C40F O23F C20F C30F 173.5(12) . . . . ?
O10F C10F C20F O24F -66.2(8) . . . . ?
O10F C10F C20F O23F 171.5(6) . . . . ?
O10F C10F C20F C30F 57.2(8) . . . . ?
P10F O30F C30F C20F 58.6(9) . . . . ?
O24F C20F C30F O30F 65.2(9) . . . . ?
O23F C20F C30F O30F -172.3(7) . . . . ?
C10F C20F C30F O30F -59.1(9) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N1 H1N O5B      0.90  1.93  2.801(5)  163.3 .
N1 H2N O4A      0.90  2.02  2.908(8)  169.3 4_665
N1 H2N O40A     0.90  1.79  2.685(18) 172.9 4_665
N1 H3N O4F      0.90  1.90  2.786(7)  167.0 .
N1 H3N O40F     0.90  1.96  2.846(9)  166.8 .
N1 H4N O1F      0.90  2.59  3.211(8)  126.4 4_665
N1 H4N O5F      0.90  2.07  2.961(11) 169.1 4_665
N1 H4N O50F     0.90  1.84  2.725(13) 165.6 4_665
N2 H5N O4A      0.90  1.95  2.845(7)  174.6 1_655
N2 H5N O40A     0.90  1.74  2.622(15) 166.8 1_655
N2 H6N O5F      0.90  1.88  2.767(7)  168.3 4_665
N2 H6N O50F     0.90  1.89  2.756(9)  161.2 4_665
N2 H7N O4E      0.90  1.91  2.805(10) 173.4 .
N2 H7N O40E     0.90  2.02  2.909(14) 167.8 .
N2 H8N O1B      0.90  2.55  3.191(6)  128.6 .
N2 H8N O5B      0.90  2.04  2.923(6)  165.6 .
N3 H9N O4F      0.90  1.83  2.717(9)  167.8 .
N3 H9N O40F     0.90  2.17  3.065(12) 174.3 .
N3 H10N O4B     0.90  1.94  2.812(5)  161.5 .
N3 H11N O5D     0.90  1.92  2.801(7)  167.8 .
N3 H11N O50D    0.90  1.93  2.786(7)  157.3 .
N3 H12N O5A     0.90  1.87  2.741(10) 162.0 .
N3 H12N O50A    0.90  2.24  3.12(2)   167.4 .
N4 H13N O5A     0.90  1.86  2.748(7)  167.3 .
N4 H13N O50A    0.90  1.99  2.885(14) 174.7 .
N4 H14N O4C     0.90  1.92  2.822(6)  176.8 .
N4 H15N O4E     0.90  1.80  2.682(8)  167.6 1_455
N4 H15N O40E    0.90  2.06  2.954(12) 170.2 1_455
N4 H16N O1D     0.90  2.45  3.082(7)  128.0 .
N4 H16N O5D     0.90  2.15  3.011(9)  160.7 .
N4 H16N O50D    0.90  1.84  2.677(10) 154.3 .
N5 H17N O4B     0.90  1.92  2.797(6)  163.8 .
N5 H18N O4D     0.90  1.96  2.839(8)  165.4 .
N5 H18N O40D    0.90  1.89  2.760(8)  160.8 .
N5 H19N O5E     0.90  2.03  2.900(10) 163.7 .
N5 H19N O50E    0.90  1.80  2.640(15) 154.6 .
N5 H20N O5C     0.90  1.89  2.786(6)  171.7 4_675
N6 H21N O4D     0.90  1.77  2.667(9)  171.6 4_675
N6 H21N O40D    0.90  2.05  2.947(10) 175.2 4_675
N6 H22N O4C     0.90  1.90  2.784(5)  169.2 1_655
N6 H23N O5E     0.90  1.97  2.842(8)  163.6 .
N6 H23N O50E    0.90  1.80  2.638(11) 153.5 .
N6 H24N O5C     0.90  1.92  2.815(6)  171.4 4_675
C50D H50D O10E  0.96  2.61  3.424(15) 143.2 1_455
C5F H5F1 O3F    0.96  2.61  3.391(13) 138.9 4_565
 
_refine_diff_density_max    0.344
_refine_diff_density_min   -0.201
_refine_diff_density_rms    0.049

_shelxl_version_number 2013-4



# start Validation Reply Form
_vrf_PLAT201_HTP_sl8-350
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: Four of six organic anions were found to be highly disordered. 
Two positions of one of them (anion D) are almost equally occupied, 
and they were refined isotropically.
;
_vrf_PLAT412_HTP_sl8-350
;
PROBLEM: Short Intra XH3 .. XHn     H5B3   ..  H40F    ..       1.02 Ang.  
RESPONSE: In this short H...H distance two methyl groups are involved. 
One of them is additionally disordered. 
The calculated positions of these H atoms probably are not optimal.
;
# end Validation Reply Form


#========================================================================

data_RTP_new
_database_code_depnum_ccdc_archive 'CCDC 1041937'

#========================================================================
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ammonium 
 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate
;

_chemical_name_common           
;
 ammonium salt of 
 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal
;
_chemical_melting_point           444-448
_chemical_formula_moiety          'C5 H10 O6 P, H4 N'
_chemical_formula_sum             'C5 H14 N O6 P' 
_chemical_formula_weight          215.14


loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    11.873(4)
_cell_length_b                    19.569(6)
_cell_length_c                    14.218(5)
_cell_angle_alpha                 116.88(3)
_cell_angle_beta                  93.62(3)
_cell_angle_gamma                 90.15(3)
_cell_volume                      2938.8(18)
_cell_formula_units_Z             12
_cell_measurement_temperature     290(2)
_cell_measurement_reflns_used     11097 
_cell_measurement_theta_min       2.26 
_cell_measurement_theta_max       38.46
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.459          
_exptl_crystal_F_000              1368
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.06
_exptl_absorpt_coefficient_mu     0.282
_shelx_estimated_absorpt_T_min    0.884
_shelx_estimated_absorpt_T_max    0.983
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.968
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       290(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source         'Enhance (Mo) X-ray Source'                    
_diffrn_measurement_device_type   
;
Xcalibur PX kappa-geometry diffractometer with an Onyx 
CCD camera 
; 
_diffrn_measurement_method        'omega and phi scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             35436
_diffrn_reflns_av_unetI/netI      0.0492
_diffrn_reflns_av_R_equivalents   0.0258
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.270
_diffrn_reflns_theta_max          30.000
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.971
_diffrn_measured_fraction_theta_full  0.991
_diffrn_reflns_Laue_measured_fraction_max    0.971
_diffrn_reflns_Laue_measured_fraction_full   0.991
_diffrn_reflns_point_group_measured_fraction_max   0.971
_diffrn_reflns_point_group_measured_fraction_full  0.991
_reflns_number_total              16643
_reflns_number_gt                 9154
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          16643
_refine_ls_number_parameters      833
_refine_ls_number_restraints      264
_refine_ls_R_factor_all           0.0835
_refine_ls_R_factor_gt            0.0395
_refine_ls_wR_factor_ref          0.0928
_refine_ls_wR_factor_gt           0.0872
_refine_ls_goodness_of_fit_ref    1.000
_refine_ls_restrained_S_all       1.003
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
P1A P 0.40977(3) 0.14414(2) 0.33242(3) 0.03680(10) Uani 1 1 d . . . . .
O1A O 0.40385(9) 0.10333(6) 0.20647(8) 0.0420(3) Uani 1 1 d . . . . .
O21A O 0.56192(10) -0.07012(6) 0.15195(9) 0.0544(3) Uani 1 1 d . . . . .
O22A O 0.61932(9) 0.04506(6) 0.15352(9) 0.0469(3) Uani 1 1 d . . . . .
O3A O 0.52859(8) 0.11802(6) 0.36237(8) 0.0420(3) Uani 1 1 d . . . . .
O4A O 0.31633(9) 0.11381(6) 0.36951(9) 0.0459(3) Uani 1 1 d . . . . .
O5A O 0.42175(9) 0.22775(6) 0.37030(10) 0.0517(3) Uani 1 1 d . . . . .
C1A C 0.42688(13) 0.02303(9) 0.15512(13) 0.0439(4) Uani 1 1 d . . . . .
H1A1 H 0.4214 0.0046 0.0791 0.053 Uiso 1 1 calc R U . . .
H1A2 H 0.3711 -0.0053 0.1719 0.053 Uiso 1 1 calc R U . . .
C2A C 0.54425(13) 0.00932(8) 0.19093(13) 0.0380(4) Uani 1 1 d . . . . .
C3A C 0.55332(13) 0.03821(8) 0.30950(12) 0.0408(4) Uani 1 1 d . . . . .
H3A1 H 0.5008 0.0090 0.3282 0.049 Uiso 1 1 calc R U . . .
H3A2 H 0.6291 0.0309 0.3323 0.049 Uiso 1 1 calc R U . . .
C4A C 0.5781(2) -0.11107(11) 0.04357(16) 0.0935(8) Uani 1 1 d . . . . .
H4A1 H 0.5201 -0.0990 0.0037 0.140 Uiso 1 1 calc R U . . .
H4A2 H 0.5744 -0.1651 0.0228 0.140 Uiso 1 1 calc R U . . .
H4A3 H 0.6507 -0.0971 0.0301 0.140 Uiso 1 1 calc R U . . .
C5A C 0.73489(15) 0.05007(13) 0.19038(19) 0.0801(7) Uani 1 1 d . . . . .
H5A1 H 0.7458 0.0907 0.2612 0.120 Uiso 1 1 calc R U . . .
H5A2 H 0.7813 0.0605 0.1452 0.120 Uiso 1 1 calc R U . . .
H5A3 H 0.7555 0.0024 0.1896 0.120 Uiso 1 1 calc R U . . .
P1B P 0.92949(13) 0.24843(7) 0.35572(9) 0.0365(3) Uani 0.800(3) 1 d D U P A 1
O1B O 1.0327(2) 0.30903(14) 0.38763(12) 0.0425(10) Uani 0.800(3) 1 d D U P A 1
O21B O 1.05739(17) 0.32173(14) 0.14048(16) 0.0505(6) Uani 0.800(3) 1 d D U P A 1
O22B O 1.16551(19) 0.25716(13) 0.21563(16) 0.0579(6) Uani 0.800(3) 1 d D U P A 1
O3B O 0.94427(16) 0.19456(9) 0.23422(12) 0.0534(5) Uani 0.800(3) 1 d D U P A 1
O4B O 0.82124(19) 0.28829(15) 0.3698(2) 0.0483(7) Uani 0.800(3) 1 d D U P A 1
O5B O 0.9530(2) 0.20155(14) 0.4124(2) 0.0570(6) Uani 0.800(3) 1 d D U P A 1
C1B C 1.0445(2) 0.34657(12) 0.32228(19) 0.0404(11) Uani 0.800(3) 1 d D U P A 1
H1B1 H 1.1089 0.3823 0.3495 0.049 Uiso 0.800(3) 1 calc R U P A 1
H1B2 H 0.9776 0.3753 0.3238 0.049 Uiso 0.800(3) 1 calc R U P A 1
C2B C 1.0605(2) 0.28825(12) 0.20969(15) 0.0386(6) Uani 0.800(3) 1 d D U P A 1
C3B C 0.9607(2) 0.23083(13) 0.16780(16) 0.0558(7) Uani 0.800(3) 1 d D U P A 1
H3B1 H 0.8928 0.2570 0.1634 0.067 Uiso 0.800(3) 1 calc R U P A 1
H3B2 H 0.9735 0.1920 0.0971 0.067 Uiso 0.800(3) 1 calc R U P A 1
C4B C 1.1284(3) 0.38751(16) 0.1704(3) 0.0560(7) Uani 0.800(3) 1 d D U P A 1
H4B1 H 1.0900 0.4324 0.2158 0.084 Uiso 0.800(3) 1 calc R U P A 1
H4B2 H 1.1469 0.3917 0.1084 0.084 Uiso 0.800(3) 1 calc R U P A 1
H4B3 H 1.1964 0.3832 0.2073 0.084 Uiso 0.800(3) 1 calc R U P A 1
C5B C 1.2064(3) 0.20287(17) 0.1198(3) 0.0824(11) Uani 0.800(3) 1 d D U P A 1
H5B1 H 1.1542 0.1596 0.0867 0.124 Uiso 0.800(3) 1 calc R U P A 1
H5B2 H 1.2786 0.1862 0.1341 0.124 Uiso 0.800(3) 1 calc R U P A 1
H5B3 H 1.2142 0.2259 0.0735 0.124 Uiso 0.800(3) 1 calc R U P A 1
P10B P 0.9163(5) 0.2517(3) 0.3510(4) 0.052(2) Uiso 0.200(3) 1 d D U P A 2
O10B O 1.0254(7) 0.3080(5) 0.3864(4) 0.041(4) Uiso 0.200(3) 1 d D U P A 2
O23B O 1.0558(7) 0.2993(5) 0.1303(6) 0.052(3) Uiso 0.200(3) 1 d D U P A 2
O24B O 1.2026(5) 0.2786(4) 0.2307(6) 0.050(2) Uiso 0.200(3) 1 d D U P A 2
O30B O 0.9131(4) 0.2168(3) 0.2258(4) 0.0384(18) Uiso 0.200(3) 1 d D U P A 2
O40B O 0.8147(7) 0.2966(5) 0.3914(7) 0.037(3) Uiso 0.200(3) 1 d D U P A 2
O50B O 0.9432(9) 0.1884(5) 0.3783(6) 0.047(3) Uiso 0.200(3) 1 d D U P A 2
C10B C 1.0490(7) 0.3415(3) 0.3181(6) 0.041(4) Uiso 0.200(3) 1 d D U P A 2
H10A H 1.1084 0.3809 0.3518 0.049 Uiso 0.200(3) 1 calc R U P A 2
H10B H 0.9819 0.3655 0.3060 0.049 Uiso 0.200(3) 1 calc R U P A 2
C20B C 1.0852(5) 0.2812(3) 0.2135(5) 0.044(3) Uiso 0.200(3) 1 d D U P A 2
C30B C 1.0209(5) 0.2055(3) 0.1811(5) 0.052(2) Uiso 0.200(3) 1 d D U P A 2
H30A H 1.0096 0.1787 0.1047 0.062 Uiso 0.200(3) 1 calc R U P A 2
H30B H 1.0656 0.1737 0.2042 0.062 Uiso 0.200(3) 1 calc R U P A 2
C40B C 1.0958(16) 0.3711(7) 0.1421(12) 0.096(6) Uiso 0.200(3) 1 d D U P A 2
H40A H 1.0707 0.3772 0.0809 0.145 Uiso 0.200(3) 1 calc R U P A 2
H40B H 1.1769 0.3735 0.1496 0.145 Uiso 0.200(3) 1 calc R U P A 2
H40C H 1.0671 0.4114 0.2039 0.145 Uiso 0.200(3) 1 calc R U P A 2
C50B C 1.2600(7) 0.2241(6) 0.1459(8) 0.069(4) Uiso 0.200(3) 1 d D U P A 2
H50A H 1.3391 0.2275 0.1667 0.104 Uiso 0.200(3) 1 calc R U P A 2
H50B H 1.2493 0.2342 0.0860 0.104 Uiso 0.200(3) 1 calc R U P A 2
H50C H 1.2306 0.1735 0.1275 0.104 Uiso 0.200(3) 1 calc R U P A 2
P1C P 0.42809(8) 0.49192(5) 0.35245(7) 0.0348(3) Uani 0.890(3) 1 d D U P B 1
O1C O 0.43792(13) 0.46375(9) 0.22938(10) 0.0487(4) Uani 0.890(3) 1 d D U P B 1
O21C O 0.55104(15) 0.27544(9) 0.13794(16) 0.0534(5) Uani 0.890(3) 1 d D U P B 1
O22C O 0.65860(14) 0.39001(8) 0.20384(13) 0.0588(5) Uani 0.890(3) 1 d D U P B 1
O3C O 0.53399(16) 0.45392(12) 0.38260(11) 0.0416(7) Uani 0.890(3) 1 d D U P B 1
O4C O 0.32179(15) 0.46151(16) 0.3708(2) 0.0459(6) Uani 0.890(3) 1 d D U P B 1
O5C O 0.4511(2) 0.57625(8) 0.4062(2) 0.0528(6) Uani 0.890(3) 1 d D U P B 1
C1C C 0.45276(17) 0.38356(11) 0.16496(14) 0.0503(6) Uani 0.890(3) 1 d D U P B 1
H1C1 H 0.4614 0.3742 0.0928 0.060 Uiso 0.890(3) 1 calc R U P B 1
H1C2 H 0.3859 0.3549 0.1649 0.060 Uiso 0.890(3) 1 calc R U P B 1
C2C C 0.55556(18) 0.35512(10) 0.20453(15) 0.0386(5) Uani 0.890(3) 1 d D U P B 1
C3C C 0.54642(19) 0.37326(13) 0.31882(17) 0.0411(7) Uani 0.890(3) 1 d D U P B 1
H3C1 H 0.4818 0.3452 0.3245 0.049 Uiso 0.890(3) 1 calc R U P B 1
H3C2 H 0.6136 0.3570 0.3445 0.049 Uiso 0.890(3) 1 calc R U P B 1
C4C C 0.6257(3) 0.23066(12) 0.1680(2) 0.0665(8) Uani 0.890(3) 1 d D U P B 1
H4C1 H 0.6154 0.1776 0.1176 0.100 Uiso 0.890(3) 1 calc R U P B 1
H4C2 H 0.6096 0.2368 0.2367 0.100 Uiso 0.890(3) 1 calc R U P B 1
H4C3 H 0.7023 0.2474 0.1701 0.100 Uiso 0.890(3) 1 calc R U P B 1
C5C C 0.6932(3) 0.37869(15) 0.1053(2) 0.0927(10) Uani 0.890(3) 1 d D U P B 1
H5C1 H 0.6980 0.3248 0.0600 0.139 Uiso 0.890(3) 1 calc R U P B 1
H5C2 H 0.7658 0.4035 0.1149 0.139 Uiso 0.890(3) 1 calc R U P B 1
H5C3 H 0.6393 0.4000 0.0736 0.139 Uiso 0.890(3) 1 calc R U P B 1
P10C P 0.4202(9) 0.4872(6) 0.3513(7) 0.071(4) Uiso 0.110(3) 1 d D U P B 2
O10C O 0.4179(7) 0.4383(5) 0.2261(7) 0.041(3) Uiso 0.110(3) 1 d D U P B 2
O23C O 0.5560(11) 0.2916(5) 0.1374(11) 0.041(3) Uiso 0.110(3) 1 d D U P B 2
O24C O 0.7066(7) 0.3783(6) 0.2292(8) 0.052(3) Uiso 0.110(3) 1 d D U P B 2
O30C O 0.5305(10) 0.4568(9) 0.3884(6) 0.038(5) Uiso 0.110(3) 1 d D U P B 2
O40C O 0.3189(11) 0.4684(12) 0.3917(12) 0.033(5) Uiso 0.110(3) 1 d D U P B 2
O50C O 0.4451(17) 0.5685(5) 0.3769(11) 0.040(5) Uiso 0.110(3) 1 d D U P B 2
C10C C 0.5251(8) 0.4186(6) 0.1815(7) 0.050(4) Uiso 0.110(3) 1 d D U P B 2
H10C H 0.5705 0.4651 0.2023 0.060 Uiso 0.110(3) 1 calc R U P B 2
H10D H 0.5134 0.3935 0.1050 0.060 Uiso 0.110(3) 1 calc R U P B 2
C20C C 0.5890(7) 0.3658(5) 0.2166(7) 0.041(3) Uiso 0.110(3) 1 d D U P B 2
C30C C 0.5563(11) 0.3783(8) 0.3239(10) 0.035(5) Uiso 0.110(3) 1 d D U P B 2
H30C H 0.4909 0.3456 0.3153 0.042 Uiso 0.110(3) 1 calc R U P B 2
H30D H 0.6179 0.3640 0.3589 0.042 Uiso 0.110(3) 1 calc R U P B 2
C40C C 0.620(2) 0.2298(6) 0.136(2) 0.076(8) Uiso 0.110(3) 1 d D U P B 2
H40D H 0.5936 0.1829 0.0763 0.114 Uiso 0.110(3) 1 calc R U P B 2
H40E H 0.6115 0.2256 0.2000 0.114 Uiso 0.110(3) 1 calc R U P B 2
H40F H 0.6983 0.2391 0.1309 0.114 Uiso 0.110(3) 1 calc R U P B 2
C50C C 0.7615(10) 0.3711(12) 0.1406(12) 0.075(6) Uiso 0.110(3) 1 d D U P B 2
H50D H 0.8410 0.3815 0.1592 0.112 Uiso 0.110(3) 1 calc R U P B 2
H50E H 0.7317 0.4069 0.1173 0.112 Uiso 0.110(3) 1 calc R U P B 2
H50F H 0.7492 0.3199 0.0847 0.112 Uiso 0.110(3) 1 calc R U P B 2
P1D P 0.91600(3) 0.57801(2) 0.34239(3) 0.03660(10) Uani 1 1 d . . . . .
O1D O 1.03339(8) 0.62561(6) 0.36902(8) 0.0419(3) Uani 1 1 d . . . . .
O21D O 1.05401(10) 0.67122(7) 0.15320(10) 0.0561(3) Uani 1 1 d . . . . .
O22D O 1.12185(9) 0.56043(6) 0.15796(9) 0.0501(3) Uani 1 1 d . . . . .
O3D O 0.91077(9) 0.53209(6) 0.21674(8) 0.0428(3) Uani 1 1 d . . . . .
O4D O 0.82035(9) 0.63049(6) 0.37550(9) 0.0439(3) Uani 1 1 d . . . . .
O5D O 0.93200(9) 0.52260(6) 0.38592(10) 0.0518(3) Uani 1 1 d . . . . .
C1D C 1.05299(13) 0.66912(9) 0.31309(12) 0.0404(4) Uani 1 1 d . . . . .
H1D1 H 1.1278 0.6935 0.3345 0.049 Uiso 1 1 calc R U . . .
H1D2 H 0.9984 0.7091 0.3309 0.049 Uiso 1 1 calc R U . . .
C2D C 1.04336(13) 0.61847(9) 0.19510(12) 0.0380(4) Uani 1 1 d . . . . .
C3D C 0.92808(13) 0.57735(9) 0.16191(13) 0.0449(4) Uani 1 1 d . . . . .
H3D1 H 0.8697 0.6148 0.1775 0.054 Uiso 1 1 calc R U . . .
H3D2 H 0.9225 0.5443 0.0863 0.054 Uiso 1 1 calc R U . . .
C4D C 1.0685(2) 0.64142(14) 0.04657(18) 0.1029(9) Uani 1 1 d . . . . .
H4D1 H 1.1409 0.6186 0.0323 0.154 Uiso 1 1 calc R U . . .
H4D2 H 1.0646 0.6817 0.0258 0.154 Uiso 1 1 calc R U . . .
H4D3 H 1.0101 0.6032 0.0074 0.154 Uiso 1 1 calc R U . . .
C5D C 1.23675(16) 0.58258(13) 0.19260(19) 0.0850(7) Uani 1 1 d . . . . .
H5D1 H 1.2551 0.6280 0.1860 0.127 Uiso 1 1 calc R U . . .
H5D2 H 1.2839 0.5420 0.1500 0.127 Uiso 1 1 calc R U . . .
H5D3 H 1.2491 0.5928 0.2652 0.127 Uiso 1 1 calc R U . . .
P1E P 0.41657(4) 0.81139(2) 0.34746(4) 0.04214(11) Uani 1 1 d . . . . .
O1E O 0.40840(9) 0.76842(7) 0.22186(9) 0.0525(3) Uani 1 1 d . . . . .
O21E O 0.55273(10) 0.62840(7) 0.10940(10) 0.0611(3) Uani 1 1 d . . . . .
O22E O 0.69942(10) 0.71615(7) 0.20537(10) 0.0568(3) Uani 1 1 d . . . . .
O3E O 0.52916(9) 0.77669(6) 0.37414(9) 0.0477(3) Uani 1 1 d . . . . .
O4E O 0.31579(9) 0.78616(7) 0.38136(10) 0.0532(3) Uani 1 1 d . . . . .
O5E O 0.44041(10) 0.89460(6) 0.39035(10) 0.0606(3) Uani 1 1 d . . . . .
C1E C 0.51453(15) 0.75901(10) 0.17554(14) 0.0546(5) Uani 1 1 d . . . . .
H1E1 H 0.5566 0.8077 0.2063 0.066 Uiso 1 1 calc R U . . .
H1E2 H 0.5018 0.7420 0.1001 0.066 Uiso 1 1 calc R U . . .
C2E C 0.58227(14) 0.69996(10) 0.19535(14) 0.0446(4) Uani 1 1 d . . . . .
C3E C 0.55372(14) 0.70137(10) 0.29957(14) 0.0512(5) Uani 1 1 d . . . . .
H3E1 H 0.4890 0.6672 0.2871 0.061 Uiso 1 1 calc R U . . .
H3E2 H 0.6171 0.6833 0.3276 0.061 Uiso 1 1 calc R U . . .
C4E C 0.60150(18) 0.56389(11) 0.11729(19) 0.0863(7) Uani 1 1 d . . . . .
H4E1 H 0.6773 0.5774 0.1488 0.129 Uiso 1 1 calc R U . . .
H4E2 H 0.6024 0.5215 0.0480 0.129 Uiso 1 1 calc R U . . .
H4E3 H 0.5573 0.5497 0.1604 0.129 Uiso 1 1 calc R U . . .
C5E C 0.74319(17) 0.72064(13) 0.11749(18) 0.0821(7) Uani 1 1 d . . . . .
H5E1 H 0.7238 0.6741 0.0544 0.123 Uiso 1 1 calc R U . . .
H5E2 H 0.8239 0.7277 0.1285 0.123 Uiso 1 1 calc R U . . .
H5E3 H 0.7115 0.7632 0.1102 0.123 Uiso 1 1 calc R U . . .
P1F P 0.90603(3) 0.92163(2) 0.34103(4) 0.03922(11) Uani 1 1 d . . . . .
O1F O 0.89452(9) 0.88590(6) 0.21557(9) 0.0493(3) Uani 1 1 d . . . . .
O21F O 1.04941(10) 0.94776(7) 0.10488(10) 0.0612(3) Uani 1 1 d . . . . .
O22F O 1.19096(10) 0.91508(7) 0.19679(10) 0.0605(3) Uani 1 1 d . . . . .
O3F O 1.02340(9) 0.96954(6) 0.36764(9) 0.0455(3) Uani 1 1 d . . . . .
O4F O 0.80974(9) 0.97289(6) 0.38012(9) 0.0501(3) Uani 1 1 d . . . . .
O5F O 0.92409(10) 0.86278(6) 0.37802(10) 0.0537(3) Uani 1 1 d . . . . .
C1F C 0.99909(15) 0.86069(10) 0.16731(14) 0.0540(5) Uani 1 1 d . . . . .
H1F1 H 0.9843 0.8297 0.0917 0.065 Uiso 1 1 calc R U . . .
H1F2 H 1.0367 0.8294 0.1958 0.065 Uiso 1 1 calc R U . . .
C2F C 1.07553(13) 0.93000(10) 0.18864(14) 0.0452(4) Uani 1 1 d . . . . .
C3F C 1.05232(14) 0.99704(9) 0.29491(14) 0.0484(4) Uani 1 1 d . . . . .
H3F1 H 1.1189 1.0308 0.3233 0.058 Uiso 1 1 calc R U . . .
H3F2 H 0.9909 1.0262 0.2848 0.058 Uiso 1 1 calc R U . . .
C4F C 1.10462(18) 1.01607(13) 0.11398(19) 0.0876(8) Uani 1 1 d . . . . .
H4F1 H 1.0687 1.0602 0.1642 0.131 Uiso 1 1 calc R U . . .
H4F2 H 1.0995 1.0162 0.0464 0.131 Uiso 1 1 calc R U . . .
H4F3 H 1.1826 1.0175 0.1374 0.131 Uiso 1 1 calc R U . . .
C5F C 1.23079(18) 0.85228(12) 0.10938(19) 0.0932(8) Uani 1 1 d . . . . .
H5F1 H 1.2017 0.8055 0.1065 0.140 Uiso 1 1 calc R U . . .
H5F2 H 1.3118 0.8533 0.1163 0.140 Uiso 1 1 calc R U . . .
H5F3 H 1.2061 0.8551 0.0457 0.140 Uiso 1 1 calc R U . . .
N1 N 0.86314(12) 0.12792(8) 0.51519(12) 0.0481(4) Uani 1 1 d D . . . .
H1N H 0.8836 0.1499 0.4749 0.057(5) Uiso 1 1 d DR . . . .
H2N H 0.8423 0.0786 0.4721 0.063(6) Uiso 1 1 d DR . . . .
H3N H 0.9248 0.1296 0.5565 0.072(6) Uiso 1 1 d DR . . . .
H4N H 0.8027 0.1522 0.5490 0.081(7) Uiso 1 1 d DR . . . .
N2 N 0.63893(12) 0.28272(7) 0.48559(11) 0.0448(3) Uani 1 1 d D . . . .
H5N H 0.7013 0.2842 0.4537 0.059(5) Uiso 1 1 d DR . . . .
H6N H 0.5790 0.2585 0.4403 0.066(6) Uiso 1 1 d DR . . . .
H7N H 0.6577 0.2622 0.5295 0.070(6) Uiso 1 1 d DR . . . .
H8N H 0.6168 0.3307 0.5255 0.056(5) Uiso 1 1 d DR . . . .
N3 N 0.84780(11) 0.45257(8) 0.49975(11) 0.0444(3) Uani 1 1 d D . . . .
H9N H 0.8336 0.4023 0.4574 0.066(6) Uiso 1 1 d DR . . . .
H10N H 0.8650 0.4754 0.4596 0.059(5) Uiso 1 1 d DR . . . .
H11N H 0.9118 0.4610 0.5415 0.079(7) Uiso 1 1 d DR . . . .
H12N H 0.7852 0.4723 0.5334 0.053(5) Uiso 1 1 d DR . . . .
N4 N 0.66436(12) 0.62767(8) 0.51377(12) 0.0489(4) Uani 1 1 d D . . . .
H13N H 0.7222 0.6261 0.4749 0.053(5) Uiso 1 1 d DR . . . .
H14N H 0.6003 0.6090 0.4719 0.080(7) Uiso 1 1 d DR . . . .
H15N H 0.6519 0.6773 0.5564 0.083(7) Uiso 1 1 d DR . . . .
H16N H 0.6814 0.6031 0.5528 0.082(7) Uiso 1 1 d DR . . . .
N5 N 0.83748(13) 0.79113(8) 0.48941(12) 0.0529(4) Uani 1 1 d D . . . .
H17N H 0.8531 0.8140 0.4490 0.071(6) Uiso 1 1 d DR . . . .
H18N H 0.8202 0.7410 0.4484 0.094(8) Uiso 1 1 d DR . . . .
H19N H 0.9019 0.7955 0.5291 0.081(7) Uiso 1 1 d DR . . . .
H20N H 0.7780 0.8128 0.5270 0.065(6) Uiso 1 1 d DR . . . .
N6 N 0.64709(13) 0.96078(8) 0.50411(13) 0.0526(4) Uani 1 1 d D . . . .
H21N H 0.7062 0.9608 0.4674 0.074(6) Uiso 1 1 d DR . . . .
H22N H 0.5863 0.9339 0.4622 0.075(7) Uiso 1 1 d DR . . . .
H23N H 0.6647 0.9403 0.5483 0.068(6) Uiso 1 1 d DR . . . .
H24N H 0.6282 1.0095 0.5441 0.081(7) Uiso 1 1 d DR . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
P1A O5A 1.4764(12) . ?
P1A O4A 1.4882(12) . ?
P1A O1A 1.5938(13) . ?
P1A O3A 1.5993(11) . ?
O1A C1A 1.4378(18) . ?
O21A C4A 1.405(2) . ?
O21A C2A 1.4161(18) . ?
O22A C2A 1.3998(18) . ?
O22A C5A 1.424(2) . ?
O3A C3A 1.4349(18) . ?
C1A C2A 1.519(2) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.513(2) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
P1B O4B 1.4822(16) . ?
P1B O5B 1.4871(15) . ?
P1B O3B 1.5870(15) . ?
P1B O1B 1.5970(15) . ?
O1B C1B 1.4337(18) . ?
O21B C2B 1.406(2) . ?
O21B C4B 1.415(3) . ?
O22B C2B 1.403(3) . ?
O22B C5B 1.414(2) . ?
O3B C3B 1.436(2) . ?
C1B C2B 1.513(2) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.523(3) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C5B H5B1 0.9600 . ?
C5B H5B2 0.9600 . ?
C5B H5B3 0.9600 . ?
P10B O40B 1.481(2) . ?
P10B O50B 1.485(2) . ?
P10B O30B 1.590(2) . ?
P10B O10B 1.599(2) . ?
O10B C10B 1.435(2) . ?
O23B C20B 1.407(3) . ?
O23B C40B 1.414(3) . ?
O24B C20B 1.404(3) . ?
O24B C50B 1.414(3) . ?
O30B C30B 1.438(3) . ?
C10B C20B 1.512(3) . ?
C10B H10A 0.9700 . ?
C10B H10B 0.9700 . ?
C20B C30B 1.523(3) . ?
C30B H30A 0.9700 . ?
C30B H30B 0.9700 . ?
C40B H40A 0.9600 . ?
C40B H40B 0.9600 . ?
C40B H40C 0.9600 . ?
C50B H50A 0.9600 . ?
C50B H50B 0.9600 . ?
C50B H50C 0.9600 . ?
P1C O4C 1.4807(14) . ?
P1C O5C 1.4876(15) . ?
P1C O1C 1.5916(14) . ?
P1C O3C 1.5946(12) . ?
O1C C1C 1.433(2) . ?
O21C C2C 1.410(2) . ?
O21C C4C 1.425(2) . ?
O22C C2C 1.402(2) . ?
O22C C5C 1.405(2) . ?
O3C C3C 1.4350(19) . ?
C1C C2C 1.522(2) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C C3C 1.510(2) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C H4C1 0.9600 . ?
C4C H4C2 0.9600 . ?
C4C H4C3 0.9600 . ?
C5C H5C1 0.9600 . ?
C5C H5C2 0.9600 . ?
C5C H5C3 0.9600 . ?
P10C O40C 1.480(2) . ?
P10C O50C 1.486(2) . ?
P10C O10C 1.593(2) . ?
P10C O30C 1.596(2) . ?
O10C C10C 1.433(3) . ?
O23C C20C 1.411(3) . ?
O23C C40C 1.425(3) . ?
O24C C20C 1.403(3) . ?
O24C C50C 1.405(3) . ?
O30C C30C 1.435(3) . ?
C10C C20C 1.521(3) . ?
C10C H10C 0.9700 . ?
C10C H10D 0.9700 . ?
C20C C30C 1.508(3) . ?
C30C H30C 0.9700 . ?
C30C H30D 0.9700 . ?
C40C H40D 0.9600 . ?
C40C H40E 0.9600 . ?
C40C H40F 0.9600 . ?
C50C H50D 0.9600 . ?
C50C H50E 0.9600 . ?
C50C H50F 0.9600 . ?
P1D O5D 1.4793(11) . ?
P1D O4D 1.4840(12) . ?
P1D O3D 1.5928(14) . ?
P1D O1D 1.6003(12) . ?
O1D C1D 1.4304(17) . ?
O21D C4D 1.379(2) . ?
O21D C2D 1.4147(17) . ?
O22D C2D 1.4008(17) . ?
O22D C5D 1.418(2) . ?
O3D C3D 1.4416(17) . ?
C1D C2D 1.511(2) . ?
C1D H1D1 0.9700 . ?
C1D H1D2 0.9700 . ?
C2D C3D 1.521(2) . ?
C3D H3D1 0.9700 . ?
C3D H3D2 0.9700 . ?
C4D H4D1 0.9600 . ?
C4D H4D2 0.9600 . ?
C4D H4D3 0.9600 . ?
C5D H5D1 0.9600 . ?
C5D H5D2 0.9600 . ?
C5D H5D3 0.9600 . ?
P1E O5E 1.4769(13) . ?
P1E O4E 1.4809(12) . ?
P1E O1E 1.5892(14) . ?
P1E O3E 1.6018(12) . ?
O1E C1E 1.4324(19) . ?
O21E C2E 1.405(2) . ?
O21E C4E 1.437(2) . ?
O22E C2E 1.410(2) . ?
O22E C5E 1.421(2) . ?
O3E C3E 1.418(2) . ?
C1E C2E 1.527(2) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C2E C3E 1.529(2) . ?
C3E H3E1 0.9700 . ?
C3E H3E2 0.9700 . ?
C4E H4E1 0.9600 . ?
C4E H4E2 0.9600 . ?
C4E H4E3 0.9600 . ?
C5E H5E1 0.9600 . ?
C5E H5E2 0.9600 . ?
C5E H5E3 0.9600 . ?
P1F O5F 1.4776(11) . ?
P1F O4F 1.4846(12) . ?
P1F O1F 1.5908(14) . ?
P1F O3F 1.6031(13) . ?
O1F C1F 1.4354(19) . ?
O21F C2F 1.4013(19) . ?
O21F C4F 1.436(2) . ?
O22F C5F 1.405(2) . ?
O22F C2F 1.4105(19) . ?
O3F C3F 1.4227(18) . ?
C1F C2F 1.530(2) . ?
C1F H1F1 0.9700 . ?
C1F H1F2 0.9700 . ?
C2F C3F 1.530(2) . ?
C3F H3F1 0.9700 . ?
C3F H3F2 0.9700 . ?
C4F H4F1 0.9600 . ?
C4F H4F2 0.9600 . ?
C4F H4F3 0.9600 . ?
C5F H5F1 0.9600 . ?
C5F H5F2 0.9600 . ?
C5F H5F3 0.9600 . ?
N1 H1N 0.9000 . ?
N1 H2N 0.9013 . ?
N1 H3N 0.8997 . ?
N1 H4N 0.9000 . ?
N2 H5N 0.8994 . ?
N2 H6N 0.9000 . ?
N2 H7N 0.9002 . ?
N2 H8N 0.8998 . ?
N3 H9N 0.8992 . ?
N3 H10N 0.9005 . ?
N3 H11N 0.9003 . ?
N3 H12N 0.8995 . ?
N4 H13N 0.9001 . ?
N4 H14N 0.9012 . ?
N4 H15N 0.9005 . ?
N4 H16N 0.8998 . ?
N5 H17N 0.8993 . ?
N5 H18N 0.9000 . ?
N5 H19N 0.9012 . ?
N5 H20N 0.8999 . ?
N6 H21N 0.9013 . ?
N6 H22N 0.9010 . ?
N6 H23N 0.9009 . ?
N6 H24N 0.8991 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O5A P1A O4A 118.63(7) . . ?
O5A P1A O1A 108.40(7) . . ?
O4A P1A O1A 109.92(7) . . ?
O5A P1A O3A 106.10(7) . . ?
O4A P1A O3A 110.09(6) . . ?
O1A P1A O3A 102.45(7) . . ?
C1A O1A P1A 116.85(9) . . ?
C4A O21A C2A 116.38(13) . . ?
C2A O22A C5A 116.34(13) . . ?
C3A O3A P1A 118.21(10) . . ?
O1A C1A C2A 110.51(13) . . ?
O1A C1A H1A1 109.5 . . ?
C2A C1A H1A1 109.5 . . ?
O1A C1A H1A2 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 108.1 . . ?
O22A C2A O21A 112.63(12) . . ?
O22A C2A C3A 115.01(14) . . ?
O21A C2A C3A 103.02(12) . . ?
O22A C2A C1A 105.67(12) . . ?
O21A C2A C1A 110.85(14) . . ?
C3A C2A C1A 109.77(13) . . ?
O3A C3A C2A 110.56(11) . . ?
O3A C3A H3A1 109.5 . . ?
C2A C3A H3A1 109.5 . . ?
O3A C3A H3A2 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 108.1 . . ?
O21A C4A H4A1 109.5 . . ?
O21A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
O21A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
O22A C5A H5A1 109.5 . . ?
O22A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
O22A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O4B P1B O5B 118.64(9) . . ?
O4B P1B O3B 110.78(12) . . ?
O5B P1B O3B 106.91(12) . . ?
O4B P1B O1B 109.85(9) . . ?
O5B P1B O1B 106.95(10) . . ?
O3B P1B O1B 102.42(8) . . ?
C1B O1B P1B 116.82(12) . . ?
C2B O21B C4B 116.65(16) . . ?
C2B O22B C5B 117.4(2) . . ?
C3B O3B P1B 117.54(14) . . ?
O1B C1B C2B 110.31(14) . . ?
O1B C1B H1B1 109.6 . . ?
C2B C1B H1B1 109.6 . . ?
O1B C1B H1B2 109.6 . . ?
C2B C1B H1B2 109.6 . . ?
H1B1 C1B H1B2 108.1 . . ?
O22B C2B O21B 112.27(15) . . ?
O22B C2B C1B 104.43(17) . . ?
O21B C2B C1B 111.93(16) . . ?
O22B C2B C3B 115.20(19) . . ?
O21B C2B C3B 103.58(18) . . ?
C1B C2B C3B 109.63(16) . . ?
O3B C3B C2B 111.88(17) . . ?
O3B C3B H3B1 109.2 . . ?
C2B C3B H3B1 109.2 . . ?
O3B C3B H3B2 109.2 . . ?
C2B C3B H3B2 109.2 . . ?
H3B1 C3B H3B2 107.9 . . ?
O21B C4B H4B1 109.5 . . ?
O21B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
O21B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
O22B C5B H5B1 109.5 . . ?
O22B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
O22B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
O40B P10B O50B 119.2(2) . . ?
O40B P10B O30B 110.6(2) . . ?
O50B P10B O30B 107.1(2) . . ?
O40B P10B O10B 109.7(2) . . ?
O50B P10B O10B 107.3(2) . . ?
O30B P10B O10B 101.43(18) . . ?
C10B O10B P10B 115.8(3) . . ?
C20B O23B C40B 116.8(4) . . ?
C20B O24B C50B 116.9(4) . . ?
C30B O30B P10B 116.1(3) . . ?
O10B C10B C20B 110.7(3) . . ?
O10B C10B H10A 109.5 . . ?
C20B C10B H10A 109.5 . . ?
O10B C10B H10B 109.5 . . ?
C20B C10B H10B 109.5 . . ?
H10A C10B H10B 108.1 . . ?
O24B C20B O23B 112.4(3) . . ?
O24B C20B C10B 104.2(3) . . ?
O23B C20B C10B 112.0(3) . . ?
O24B C20B C30B 114.6(3) . . ?
O23B C20B C30B 103.5(3) . . ?
C10B C20B C30B 110.4(2) . . ?
O30B C30B C20B 112.0(3) . . ?
O30B C30B H30A 109.2 . . ?
C20B C30B H30A 109.2 . . ?
O30B C30B H30B 109.2 . . ?
C20B C30B H30B 109.2 . . ?
H30A C30B H30B 107.9 . . ?
O23B C40B H40A 109.5 . . ?
O23B C40B H40B 109.5 . . ?
H40A C40B H40B 109.5 . . ?
O23B C40B H40C 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
O24B C50B H50A 109.5 . . ?
O24B C50B H50B 109.5 . . ?
H50A C50B H50B 109.5 . . ?
O24B C50B H50C 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
O4C P1C O5C 118.60(9) . . ?
O4C P1C O1C 110.46(11) . . ?
O5C P1C O1C 107.07(10) . . ?
O4C P1C O3C 110.24(8) . . ?
O5C P1C O3C 106.95(9) . . ?
O1C P1C O3C 102.22(7) . . ?
C1C O1C P1C 117.28(13) . . ?
C2C O21C C4C 116.54(16) . . ?
C2C O22C C5C 117.35(19) . . ?
C3C O3C P1C 117.18(11) . . ?
O1C C1C C2C 111.84(16) . . ?
O1C C1C H1C1 109.2 . . ?
C2C C1C H1C1 109.2 . . ?
O1C C1C H1C2 109.2 . . ?
C2C C1C H1C2 109.2 . . ?
H1C1 C1C H1C2 107.9 . . ?
O22C C2C O21C 112.52(14) . . ?
O22C C2C C3C 104.58(17) . . ?
O21C C2C C3C 111.78(14) . . ?
O22C C2C C1C 114.61(16) . . ?
O21C C2C C1C 103.69(17) . . ?
C3C C2C C1C 109.85(14) . . ?
O3C C3C C2C 110.73(13) . . ?
O3C C3C H3C1 109.5 . . ?
C2C C3C H3C1 109.5 . . ?
O3C C3C H3C2 109.5 . . ?
C2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 108.1 . . ?
O21C C4C H4C1 109.5 . . ?
O21C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
O21C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
O22C C5C H5C1 109.5 . . ?
O22C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
O22C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
O40C P10C O50C 118.8(3) . . ?
O40C P10C O10C 110.4(3) . . ?
O50C P10C O10C 107.4(3) . . ?
O40C P10C O30C 110.2(3) . . ?
O50C P10C O30C 107.0(3) . . ?
O10C P10C O30C 101.5(2) . . ?
C10C O10C P10C 116.6(3) . . ?
C20C O23C C40C 116.8(4) . . ?
C20C O24C C50C 117.3(4) . . ?
C30C O30C P10C 116.5(3) . . ?
O10C C10C C20C 112.5(3) . . ?
O10C C10C H10C 109.1 . . ?
C20C C10C H10C 109.1 . . ?
O10C C10C H10D 109.1 . . ?
C20C C10C H10D 109.1 . . ?
H10C C10C H10D 107.8 . . ?
O24C C20C O23C 112.4(3) . . ?
O24C C20C C30C 104.5(3) . . ?
O23C C20C C30C 111.6(3) . . ?
O24C C20C C10C 114.2(3) . . ?
O23C C20C C10C 103.7(3) . . ?
C30C C20C C10C 110.6(2) . . ?
O30C C30C C20C 111.3(3) . . ?
O30C C30C H30C 109.4 . . ?
C20C C30C H30C 109.4 . . ?
O30C C30C H30D 109.4 . . ?
C20C C30C H30D 109.4 . . ?
H30C C30C H30D 108.0 . . ?
O23C C40C H40D 109.5 . . ?
O23C C40C H40E 109.5 . . ?
H40D C40C H40E 109.5 . . ?
O23C C40C H40F 109.5 . . ?
H40D C40C H40F 109.5 . . ?
H40E C40C H40F 109.5 . . ?
O24C C50C H50D 109.5 . . ?
O24C C50C H50E 109.5 . . ?
H50D C50C H50E 109.5 . . ?
O24C C50C H50F 109.5 . . ?
H50D C50C H50F 109.5 . . ?
H50E C50C H50F 109.5 . . ?
O5D P1D O4D 118.86(7) . . ?
O5D P1D O3D 108.39(7) . . ?
O4D P1D O3D 109.82(7) . . ?
O5D P1D O1D 105.72(7) . . ?
O4D P1D O1D 110.64(7) . . ?
O3D P1D O1D 102.04(7) . . ?
C1D O1D P1D 117.76(10) . . ?
C4D O21D C2D 117.20(15) . . ?
C2D O22D C5D 116.78(14) . . ?
C3D O3D P1D 115.91(10) . . ?
O1D C1D C2D 110.96(12) . . ?
O1D C1D H1D1 109.4 . . ?
C2D C1D H1D1 109.4 . . ?
O1D C1D H1D2 109.4 . . ?
C2D C1D H1D2 109.4 . . ?
H1D1 C1D H1D2 108.0 . . ?
O22D C2D O21D 112.62(12) . . ?
O22D C2D C1D 115.29(13) . . ?
O21D C2D C1D 103.19(13) . . ?
O22D C2D C3D 105.43(13) . . ?
O21D C2D C3D 110.76(13) . . ?
C1D C2D C3D 109.62(13) . . ?
O3D C3D C2D 110.80(12) . . ?
O3D C3D H3D1 109.5 . . ?
C2D C3D H3D1 109.5 . . ?
O3D C3D H3D2 109.5 . . ?
C2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 108.1 . . ?
O21D C4D H4D1 109.5 . . ?
O21D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
O21D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
O22D C5D H5D1 109.5 . . ?
O22D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
O22D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
O5E P1E O4E 117.94(8) . . ?
O5E P1E O1E 112.62(7) . . ?
O4E P1E O1E 106.78(8) . . ?
O5E P1E O3E 105.99(8) . . ?
O4E P1E O3E 111.29(7) . . ?
O1E P1E O3E 100.97(7) . . ?
C1E O1E P1E 114.68(11) . . ?
C2E O21E C4E 114.88(15) . . ?
C2E O22E C5E 115.12(15) . . ?
C3E O3E P1E 116.24(11) . . ?
O1E C1E C2E 109.64(13) . . ?
O1E C1E H1E1 109.7 . . ?
C2E C1E H1E1 109.7 . . ?
O1E C1E H1E2 109.7 . . ?
C2E C1E H1E2 109.7 . . ?
H1E1 C1E H1E2 108.2 . . ?
O21E C2E O22E 111.46(14) . . ?
O21E C2E C1E 106.29(14) . . ?
O22E C2E C1E 111.76(14) . . ?
O21E C2E C3E 111.06(14) . . ?
O22E C2E C3E 105.96(14) . . ?
C1E C2E C3E 110.38(13) . . ?
O3E C3E C2E 110.56(13) . . ?
O3E C3E H3E1 109.5 . . ?
C2E C3E H3E1 109.5 . . ?
O3E C3E H3E2 109.5 . . ?
C2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 108.1 . . ?
O21E C4E H4E1 109.5 . . ?
O21E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
O21E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
O22E C5E H5E1 109.5 . . ?
O22E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
O22E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
O5F P1F O4F 118.02(7) . . ?
O5F P1F O1F 112.41(8) . . ?
O4F P1F O1F 106.68(7) . . ?
O5F P1F O3F 106.06(7) . . ?
O4F P1F O3F 111.50(7) . . ?
O1F P1F O3F 100.90(7) . . ?
C1F O1F P1F 113.77(11) . . ?
C2F O21F C4F 115.27(15) . . ?
C5F O22F C2F 116.11(16) . . ?
C3F O3F P1F 116.51(10) . . ?
O1F C1F C2F 109.97(13) . . ?
O1F C1F H1F1 109.7 . . ?
C2F C1F H1F1 109.7 . . ?
O1F C1F H1F2 109.7 . . ?
C2F C1F H1F2 109.7 . . ?
H1F1 C1F H1F2 108.2 . . ?
O21F C2F O22F 111.86(13) . . ?
O21F C2F C1F 105.86(14) . . ?
O22F C2F C1F 112.17(14) . . ?
O21F C2F C3F 111.30(13) . . ?
O22F C2F C3F 105.82(15) . . ?
C1F C2F C3F 109.91(13) . . ?
O3F C3F C2F 110.34(13) . . ?
O3F C3F H3F1 109.6 . . ?
C2F C3F H3F1 109.6 . . ?
O3F C3F H3F2 109.6 . . ?
C2F C3F H3F2 109.6 . . ?
H3F1 C3F H3F2 108.1 . . ?
O21F C4F H4F1 109.5 . . ?
O21F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
O21F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
O22F C5F H5F1 109.5 . . ?
O22F C5F H5F2 109.5 . . ?
H5F1 C5F H5F2 109.5 . . ?
O22F C5F H5F3 109.5 . . ?
H5F1 C5F H5F3 109.5 . . ?
H5F2 C5F H5F3 109.5 . . ?
H1N N1 H2N 108.1 . . ?
H1N N1 H3N 106.7 . . ?
H2N N1 H3N 109.4 . . ?
H1N N1 H4N 107.9 . . ?
H2N N1 H4N 108.3 . . ?
H3N N1 H4N 116.1 . . ?
H5N N2 H6N 113.8 . . ?
H5N N2 H7N 107.4 . . ?
H6N N2 H7N 113.0 . . ?
H5N N2 H8N 109.9 . . ?
H6N N2 H8N 105.2 . . ?
H7N N2 H8N 107.3 . . ?
H9N N3 H10N 108.7 . . ?
H9N N3 H11N 111.9 . . ?
H10N N3 H11N 102.0 . . ?
H9N N3 H12N 108.0 . . ?
H10N N3 H12N 110.3 . . ?
H11N N3 H12N 115.7 . . ?
H13N N4 H14N 110.4 . . ?
H13N N4 H15N 107.8 . . ?
H14N N4 H15N 105.5 . . ?
H13N N4 H16N 110.4 . . ?
H14N N4 H16N 112.7 . . ?
H15N N4 H16N 109.9 . . ?
H17N N5 H18N 110.1 . . ?
H17N N5 H19N 105.4 . . ?
H18N N5 H19N 108.7 . . ?
H17N N5 H20N 110.1 . . ?
H18N N5 H20N 108.3 . . ?
H19N N5 H20N 114.2 . . ?
H21N N6 H22N 112.9 . . ?
H21N N6 H23N 111.4 . . ?
H22N N6 H23N 106.9 . . ?
H21N N6 H24N 109.0 . . ?
H22N N6 H24N 109.3 . . ?
H23N N6 H24N 107.1 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O5A P1A O1A C1A 161.43(10) . . . . ?
O4A P1A O1A C1A -67.46(11) . . . . ?
O3A P1A O1A C1A 49.55(11) . . . . ?
O5A P1A O3A C3A -162.24(10) . . . . ?
O4A P1A O3A C3A 68.23(12) . . . . ?
O1A P1A O3A C3A -48.66(11) . . . . ?
P1A O1A C1A C2A -58.76(15) . . . . ?
C5A O22A C2A O21A -67.9(2) . . . . ?
C5A O22A C2A C3A 49.76(19) . . . . ?
C5A O22A C2A C1A 170.98(15) . . . . ?
C4A O21A C2A O22A -44.7(2) . . . . ?
C4A O21A C2A C3A -169.23(16) . . . . ?
C4A O21A C2A C1A 73.4(2) . . . . ?
O1A C1A C2A O22A -65.56(16) . . . . ?
O1A C1A C2A O21A 172.14(11) . . . . ?
O1A C1A C2A C3A 59.00(16) . . . . ?
P1A O3A C3A C2A 56.28(15) . . . . ?
O22A C2A C3A O3A 61.57(16) . . . . ?
O21A C2A C3A O3A -175.50(12) . . . . ?
C1A C2A C3A O3A -57.39(17) . . . . ?
O4B P1B O1B C1B -66.2(2) . . . . ?
O5B P1B O1B C1B 163.82(18) . . . . ?
O3B P1B O1B C1B 51.58(18) . . . . ?
O4B P1B O3B C3B 68.2(2) . . . . ?
O5B P1B O3B C3B -161.17(18) . . . . ?
O1B P1B O3B C3B -48.9(2) . . . . ?
P1B O1B C1B C2B -60.0(2) . . . . ?
C5B O22B C2B O21B -55.3(3) . . . . ?
C5B O22B C2B C1B -176.8(2) . . . . ?
C5B O22B C2B C3B 63.0(3) . . . . ?
C4B O21B C2B O22B -66.0(3) . . . . ?
C4B O21B C2B C1B 51.1(3) . . . . ?
C4B O21B C2B C3B 169.1(2) . . . . ?
O1B C1B C2B O22B -66.1(2) . . . . ?
O1B C1B C2B O21B 172.16(18) . . . . ?
O1B C1B C2B C3B 57.8(2) . . . . ?
P1B O3B C3B C2B 55.2(2) . . . . ?
O22B C2B C3B O3B 61.6(2) . . . . ?
O21B C2B C3B O3B -175.36(19) . . . . ?
C1B C2B C3B O3B -55.8(2) . . . . ?
O40B P10B O10B C10B -86.0(6) . . . . ?
O50B P10B O10B C10B 143.2(5) . . . . ?
O30B P10B O10B C10B 31.0(5) . . . . ?
O40B P10B O30B C30B 150.7(5) . . . . ?
O50B P10B O30B C30B -78.0(5) . . . . ?
O10B P10B O30B C30B 34.3(5) . . . . ?
P10B O10B C10B C20B -68.6(5) . . . . ?
C50B O24B C20B O23B -60.8(9) . . . . ?
C50B O24B C20B C10B 177.7(8) . . . . ?
C50B O24B C20B C30B 56.9(8) . . . . ?
C40B O23B C20B O24B -61.0(12) . . . . ?
C40B O23B C20B C10B 56.0(12) . . . . ?
C40B O23B C20B C30B 174.9(12) . . . . ?
O10B C10B C20B O24B -87.7(5) . . . . ?
O10B C10B C20B O23B 150.5(5) . . . . ?
O10B C10B C20B C30B 35.8(5) . . . . ?
P10B O30B C30B C20B -65.6(5) . . . . ?
O24B C20B C30B O30B 143.7(5) . . . . ?
O23B C20B C30B O30B -93.6(6) . . . . ?
C10B C20B C30B O30B 26.3(5) . . . . ?
O4C P1C O1C C1C -67.70(18) . . . . ?
O5C P1C O1C C1C 161.84(16) . . . . ?
O3C P1C O1C C1C 49.59(17) . . . . ?
O4C P1C O3C C3C 66.23(17) . . . . ?
O5C P1C O3C C3C -163.55(15) . . . . ?
O1C P1C O3C C3C -51.22(15) . . . . ?
P1C O1C C1C C2C -56.1(2) . . . . ?
C5C O22C C2C O21C 54.8(2) . . . . ?
C5C O22C C2C C3C 176.31(17) . . . . ?
C5C O22C C2C C1C -63.4(2) . . . . ?
C4C O21C C2C O22C 66.6(3) . . . . ?
C4C O21C C2C C3C -50.8(3) . . . . ?
C4C O21C C2C C1C -169.0(2) . . . . ?
O1C C1C C2C O22C -61.6(2) . . . . ?
O1C C1C C2C O21C 175.37(16) . . . . ?
O1C C1C C2C C3C 55.8(2) . . . . ?
P1C O3C C3C C2C 58.87(19) . . . . ?
O22C C2C C3C O3C 66.73(18) . . . . ?
O21C C2C C3C O3C -171.25(16) . . . . ?
C1C C2C C3C O3C -56.7(2) . . . . ?
O40C P10C O10C C10C -148.9(8) . . . . ?
O50C P10C O10C C10C 80.1(8) . . . . ?
O30C P10C O10C C10C -32.0(7) . . . . ?
O40C P10C O30C C30C 84.9(8) . . . . ?
O50C P10C O30C C30C -144.5(7) . . . . ?
O10C P10C O30C C30C -32.1(7) . . . . ?
P10C O10C C10C C20C 64.4(7) . . . . ?
C50C O24C C20C O23C 59.3(13) . . . . ?
C50C O24C C20C C30C -179.6(12) . . . . ?
C50C O24C C20C C10C -58.5(13) . . . . ?
C40C O23C C20C O24C 43(2) . . . . ?
C40C O23C C20C C30C -74(2) . . . . ?
C40C O23C C20C C10C 167.1(19) . . . . ?
O10C C10C C20C O24C -145.5(7) . . . . ?
O10C C10C C20C O23C 91.9(8) . . . . ?
O10C C10C C20C C30C -28.0(7) . . . . ?
P10C O30C C30C C20C 67.1(6) . . . . ?
O24C C20C C30C O30C 90.4(7) . . . . ?
O23C C20C C30C O30C -147.9(7) . . . . ?
C10C C20C C30C O30C -32.9(7) . . . . ?
O5D P1D O1D C1D 163.90(10) . . . . ?
O4D P1D O1D C1D -66.17(12) . . . . ?
O3D P1D O1D C1D 50.63(11) . . . . ?
O5D P1D O3D C3D -162.78(10) . . . . ?
O4D P1D O3D C3D 65.89(11) . . . . ?
O1D P1D O3D C3D -51.50(11) . . . . ?
P1D O1D C1D C2D -56.93(15) . . . . ?
C5D O22D C2D O21D 68.56(19) . . . . ?
C5D O22D C2D C1D -49.49(19) . . . . ?
C5D O22D C2D C3D -170.55(14) . . . . ?
C4D O21D C2D O22D 44.0(2) . . . . ?
C4D O21D C2D C1D 168.92(17) . . . . ?
C4D O21D C2D C3D -73.8(2) . . . . ?
O1D C1D C2D O22D -62.23(17) . . . . ?
O1D C1D C2D O21D 174.56(11) . . . . ?
O1D C1D C2D C3D 56.52(16) . . . . ?
P1D O3D C3D C2D 59.77(15) . . . . ?
O22D C2D C3D O3D 66.31(15) . . . . ?
O21D C2D C3D O3D -171.59(12) . . . . ?
C1D C2D C3D O3D -58.37(16) . . . . ?
O5E P1E O1E C1E 74.02(12) . . . . ?
O4E P1E O1E C1E -155.00(10) . . . . ?
O3E P1E O1E C1E -38.60(12) . . . . ?
O5E P1E O3E C3E -147.02(11) . . . . ?
O4E P1E O3E C3E 83.58(12) . . . . ?
O1E P1E O3E C3E -29.44(12) . . . . ?
P1E O1E C1E C2E 70.83(17) . . . . ?
C4E O21E C2E O22E 62.59(19) . . . . ?
C4E O21E C2E C1E -175.40(15) . . . . ?
C4E O21E C2E C3E -55.32(19) . . . . ?
C5E O22E C2E O21E 61.47(18) . . . . ?
C5E O22E C2E C1E -57.3(2) . . . . ?
C5E O22E C2E C3E -177.60(14) . . . . ?
O1E C1E C2E O21E 89.98(17) . . . . ?
O1E C1E C2E O22E -148.21(14) . . . . ?
O1E C1E C2E C3E -30.5(2) . . . . ?
P1E O3E C3E C2E 67.02(16) . . . . ?
O21E C2E C3E O3E -150.81(13) . . . . ?
O22E C2E C3E O3E 87.99(16) . . . . ?
C1E C2E C3E O3E -33.2(2) . . . . ?
O5F P1F O1F C1F -72.77(12) . . . . ?
O4F P1F O1F C1F 156.39(10) . . . . ?
O3F P1F O1F C1F 39.82(12) . . . . ?
O5F P1F O3F C3F 145.70(11) . . . . ?
O4F P1F O3F C3F -84.59(12) . . . . ?
O1F P1F O3F C3F 28.36(11) . . . . ?
P1F O1F C1F C2F -71.86(16) . . . . ?
C4F O21F C2F O22F -63.0(2) . . . . ?
C4F O21F C2F C1F 174.55(15) . . . . ?
C4F O21F C2F C3F 55.16(19) . . . . ?
C5F O22F C2F O21F -61.9(2) . . . . ?
C5F O22F C2F C1F 56.9(2) . . . . ?
C5F O22F C2F C3F 176.72(14) . . . . ?
O1F C1F C2F O21F -89.79(16) . . . . ?
O1F C1F C2F O22F 147.94(14) . . . . ?
O1F C1F C2F C3F 30.50(19) . . . . ?
P1F O3F C3F C2F -67.04(15) . . . . ?
O21F C2F C3F O3F 150.68(13) . . . . ?
O22F C2F C3F O3F -87.59(15) . . . . ?
C1F C2F C3F O3F 33.73(19) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N1 H1N O5B    0.90  1.84  2.728(2)   168 .
N1 H1N O50B   0.90  2.00  2.899(7)   173 .
N1 H2N O4F    0.90  1.90  2.804(2)   176 1_545
N1 H3N O5F    0.90  1.94  2.826(2)   167 2_766
N1 H4N O4E    0.90  1.88  2.771(2)   173 2_666
N2 H5N O4B    0.90  1.94  2.832(3)   172 .
N2 H5N O40B   0.90  1.73  2.627(8)   173 .
N2 H6N O3A    0.90  2.51  3.123(2)   126 .
N2 H6N O5A    0.90  2.01  2.890(2)   164 .
N2 H7N O4E    0.90  1.91  2.8045(18) 175 2_666
N2 H8N O5C    0.90  1.85  2.740(2)   170 2_666
N2 H8N O50C   0.90  2.01  2.900(11)  173 2_666
N3 H9N O4B    0.90  2.00  2.898(3)   173 .
N3 H9N O40B   0.90  1.85  2.740(10)  169 .
N3 H10N O5D   0.90  1.89  2.7747(17) 168 .
N3 H11N O1D   0.90  2.60  3.1736(19) 122 2_766
N3 H11N O5D   0.90  2.02  2.908(2)   171 2_766
N3 H12N O4C   0.90  1.94  2.821(3)   164 2_666
N3 H12N O40C  0.90  1.75  2.633(12)  166 2_666
N4 H13N O4D   0.90  1.92  2.8027(19) 167 .
N4 H14N O5C   0.90  1.91  2.805(3)   170 .
N4 H14N O50C  0.90  2.13  3.035(18)  178 .
N4 H15N O5A   0.90  1.92  2.789(2)   162 2_666
N4 H16N O4C   0.90  2.01  2.885(3)   165 2_666
N4 H16N O40C  0.90  1.89  2.763(17)  163 2_666
N5 H17N O5F   0.90  1.90  2.7818(18) 166 .
N5 H18N O4D   0.90  1.93  2.810(2)   165 .
N5 H19N O5B   0.90  1.85  2.745(3)   170 2_766
N5 H19N O50B  0.90  2.13  3.029(10)  177 2_766
N5 H20N O4A   0.90  1.95  2.815(2)   162 2_666
N6 H21N O4F   0.90  1.89  2.7745(19) 168 .
N6 H22N O5E   0.90  1.92  2.811(2)   168 .
N6 H23N O4A   0.90  1.90  2.7972(18) 171 2_666
N6 H24N O5E   0.90  1.89  2.777(2)   168 2_676
C4B H4B3 O4C  0.96  2.51  3.303(5)   140 1_655
 
_refine_diff_density_max    0.323
_refine_diff_density_min   -0.277
_refine_diff_density_rms    0.045

_shelxl_version_number 2013-4


# start Validation Reply Form

_vrf_PLAT413_RTP_new
;
PROBLEM: Short Inter XH3 .. XHn     H4D3   ..  H40A    ..       1.71 Ang.  
RESPONSE: In this short H...H distance two methyl groups are involved. 
Both of them are additionally disordered. 
The calculated positions of these H atoms probably are not optimal.

;
# end Validation Reply Form

#========================================================================

data_MTP_sl8mt
_database_code_depnum_ccdc_archive 'CCDC 1041938'

#========================================================================
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ammonium 
 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate
;
_chemical_name_common             
;
 ammonium salt of 
 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal
;
_chemical_melting_point           444-448
_chemical_formula_moiety          'C5 H10 O6 P, H4 N'
_chemical_formula_sum             'C5 H14 N O6 P' 
_chemical_formula_weight          215.14

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number             14
_space_group_name_H-M_alt         'P 21/a'
_space_group_name_Hall            '-P 2yab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z'
 
_cell_length_a                    11.390(4)
_cell_length_b                    6.862(2)
_cell_length_c                    12.216(5)
_cell_angle_alpha                 90
_cell_angle_beta                  97.86(3)
_cell_angle_gamma                 90
_cell_volume                      945.8(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     205(2)
_cell_measurement_reflns_used     5808 
_cell_measurement_theta_min       2.29
_cell_measurement_theta_max       38.40
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.511          
_exptl_crystal_F_000              456
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.06
_exptl_absorpt_coefficient_mu     0.292
_shelx_estimated_absorpt_T_min    0.880
_shelx_estimated_absorpt_T_max    0.983
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.851 
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
   
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       205(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source       'Enhance (Mo) X-ray Source'                     
_diffrn_measurement_device_type   
;
Xcalibur PX kappa-geometry diffractometer with an Onyx 
CCD camera 
; 
_diffrn_measurement_method        'omega and phi scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             14164
_diffrn_reflns_av_unetI/netI      0.0395
_diffrn_reflns_av_R_equivalents   0.0257
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.367
_diffrn_reflns_theta_max          38.519
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.921
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.921
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.921
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              4906
_reflns_number_gt                 3051
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0583P)²+0.0177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          4906
_refine_ls_number_parameters      192
_refine_ls_number_restraints      30
_refine_ls_R_factor_all           0.0787
_refine_ls_R_factor_gt            0.0396
_refine_ls_wR_factor_ref          0.1139
_refine_ls_wR_factor_gt           0.1025
_refine_ls_goodness_of_fit_ref    1.013
_refine_ls_restrained_S_all       1.036
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
P1 P 0.40746(10) 0.59840(17) 0.34360(7) 0.0237(2) Uani 0.7821(19) 1 d D . P A 1
O1 O 0.40067(8) 0.58475(17) 0.21205(8) 0.0301(2) Uani 0.7821(19) 1 d D . P A 1
O21 O 0.54607(12) 0.2655(2) 0.11137(12) 0.0317(4) Uani 0.7821(19) 1 d D . P A 1
O22 O 0.70227(10) 0.42140(17) 0.22038(10) 0.0371(3) Uani 0.782(2) 1 d D . P A 1
O3 O 0.52398(16) 0.4703(3) 0.38127(10) 0.0257(4) Uani 0.7821(19) 1 d D . P A 1
O4 O 0.30034(14) 0.5007(2) 0.37393(15) 0.0291(4) Uani 0.7821(19) 1 d D . P A 1
O5 O 0.43473(13) 0.80081(18) 0.38344(14) 0.0317(3) Uani 0.7821(19) 1 d D . P A 1
C1 C 0.51319(13) 0.58478(19) 0.17144(12) 0.0325(3) Uani 0.7821(19) 1 d D . P A 1
H1A H 0.5614 0.6937 0.2042 0.039 Uiso 0.7821(19) 1 calc R U P A 1
H1B H 0.5010 0.6022 0.0911 0.039 Uiso 0.7821(19) 1 calc R U P A 1
C2 C 0.57821(17) 0.39317(17) 0.20047(12) 0.0250(3) Uani 0.7821(19) 1 d D . P A 1
C3 C 0.54384(14) 0.3126(2) 0.30852(12) 0.0236(13) Uani 0.7821(19) 1 d D . P A 1
H3A H 0.4717 0.2340 0.2928 0.028 Uiso 0.7821(19) 1 calc R U P A 1
H3B H 0.6074 0.2285 0.3443 0.028 Uiso 0.7821(19) 1 calc R U P A 1
C4 C 0.5967(2) 0.0728(2) 0.12769(17) 0.0478(5) Uani 0.7821(19) 1 d D . P A 1
H4A H 0.6796 0.0835 0.1584 0.072 Uiso 0.7821(19) 1 calc R U P A 1
H4B H 0.5901 0.0053 0.0574 0.072 Uiso 0.7821(19) 1 calc R U P A 1
H4C H 0.5545 0.0004 0.1782 0.072 Uiso 0.7821(19) 1 calc R U P A 1
C5 C 0.75371(17) 0.4952(3) 0.12792(16) 0.0514(5) Uani 0.7821(19) 1 d D . P A 1
H5A H 0.7378 0.4054 0.0664 0.077 Uiso 0.7821(19) 1 calc R U P A 1
H5B H 0.8387 0.5088 0.1482 0.077 Uiso 0.7821(19) 1 calc R U P A 1
H5C H 0.7194 0.6213 0.1066 0.077 Uiso 0.7821(19) 1 calc R U P A 1
P10 P 0.4188(3) 0.6175(6) 0.3469(2) 0.0216(7) Uani 0.2179(19) 1 d D . P A 2
O10 O 0.4242(3) 0.6655(4) 0.2198(2) 0.0267(8) Uiso 0.2179(19) 1 d D . P A 2
O210 O 0.5465(4) 0.2287(6) 0.1141(4) 0.0229(13) Uiso 0.2179(19) 1 d D . P A 2
O220 O 0.6542(3) 0.4969(5) 0.1927(2) 0.0250(7) Uiso 0.2179(19) 1 d D . P A 2
O30 O 0.5352(5) 0.4859(8) 0.3761(3) 0.0242(18) Uiso 0.2179(19) 1 d D . P A 2
O40 O 0.3097(5) 0.5040(9) 0.3552(5) 0.0258(15) Uiso 0.2179(19) 1 d D . P A 2
O50 O 0.4392(5) 0.7996(7) 0.4136(3) 0.0257(12) Uiso 0.2179(19) 1 d D . P A 2
C10 C 0.4383(3) 0.5058(5) 0.1477(3) 0.0234(9) Uiso 0.2179(19) 1 d D . P A 2
H10A H 0.4436 0.5557 0.0734 0.028 Uiso 0.2179(19) 1 calc R U P A 2
H10B H 0.3685 0.4213 0.1433 0.028 Uiso 0.2179(19) 1 calc R U P A 2
C20 C 0.5491(3) 0.3867(4) 0.1875(3) 0.0238(15) Uiso 0.2179(19) 1 d D . P A 2
C30 C 0.5437(5) 0.3190(6) 0.3064(3) 0.035(6) Uiso 0.2179(19) 1 d D . P A 2
H30A H 0.4747 0.2344 0.3083 0.042 Uiso 0.2179(19) 1 calc R U P A 2
H30B H 0.6151 0.2442 0.3334 0.042 Uiso 0.2179(19) 1 calc R U P A 2
C40 C 0.6453(5) 0.0963(8) 0.1341(6) 0.0372(16) Uiso 0.2179(19) 1 d D . P A 2
H40A H 0.7188 0.1686 0.1365 0.056 Uiso 0.2179(19) 1 calc R U P A 2
H40B H 0.6400 0.0008 0.0751 0.056 Uiso 0.2179(19) 1 calc R U P A 2
H40C H 0.6435 0.0305 0.2041 0.056 Uiso 0.2179(19) 1 calc R U P A 2
C50 C 0.6837(5) 0.5662(8) 0.0892(3) 0.0368(12) Uiso 0.2179(19) 1 d D . P A 2
H50A H 0.6866 0.4572 0.0391 0.055 Uiso 0.2179(19) 1 calc R U P A 2
H50B H 0.7605 0.6297 0.1011 0.055 Uiso 0.2179(19) 1 calc R U P A 2
H50C H 0.6242 0.6586 0.0575 0.055 Uiso 0.2179(19) 1 calc R U P A 2
N1 N 0.15523(9) 0.63512(14) 0.51855(9) 0.0315(2) Uani 1 1 d . . . . .
H1N H 0.2156(14) 0.608(2) 0.4751(13) 0.045(4) Uiso 1 1 d . . . . .
H2N H 0.0866(13) 0.6616(19) 0.4760(12) 0.037(4) Uiso 1 1 d . . . . .
H3N H 0.1446(13) 0.530(2) 0.5643(12) 0.044(4) Uiso 1 1 d . . . . .
H4N H 0.1787(14) 0.740(2) 0.5589(13) 0.051(4) Uiso 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
P1 O4 1.4828(13) . ?
P1 O5 1.4904(12) . ?
P1 O1 1.6011(12) . ?
P1 O3 1.6058(10) . ?
O1 C1 1.4362(16) . ?
O21 C2 1.4062(17) . ?
O21 C4 1.4454(19) . ?
O22 C2 1.414(2) . ?
O22 C5 1.4340(19) . ?
O3 C3 1.4381(13) . ?
C1 C2 1.5268(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.5307(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
P10 O40 1.4818(19) . ?
P10 O50 1.4931(18) . ?
P10 O10 1.5962(19) . ?
P10 O30 1.6033(17) . ?
O10 C10 1.429(2) . ?
O210 C20 1.405(2) . ?
O210 C40 1.440(3) . ?
O220 C20 1.410(3) . ?
O220 C50 1.433(3) . ?
O30 C30 1.438(2) . ?
C10 C20 1.526(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C20 C30 1.534(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
N1 H1N 0.943(16) . ?
N1 H2N 0.897(14) . ?
N1 H3N 0.929(15) . ?
N1 H4N 0.895(16) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O4 P1 O5 118.79(8) . . ?
O4 P1 O1 107.21(9) . . ?
O5 P1 O1 111.20(9) . . ?
O4 P1 O3 110.91(9) . . ?
O5 P1 O3 106.82(8) . . ?
O1 P1 O3 100.38(6) . . ?
C1 O1 P1 115.07(10) . . ?
C2 O21 C4 113.97(13) . . ?
C2 O22 C5 114.78(13) . . ?
C3 O3 P1 115.38(9) . . ?
O1 C1 C2 110.31(10) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
O21 C2 O22 111.52(11) . . ?
O21 C2 C1 106.86(15) . . ?
O22 C2 C1 111.32(12) . . ?
O21 C2 C3 111.85(12) . . ?
O22 C2 C3 105.58(14) . . ?
C1 C2 C3 109.78(10) . . ?
O3 C3 C2 109.95(13) . . ?
O3 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
O3 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O21 C4 H4A 109.5 . . ?
O21 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O21 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O22 C5 H5A 109.5 . . ?
O22 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O22 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O40 P10 O50 118.1(2) . . ?
O40 P10 O10 108.6(2) . . ?
O50 P10 O10 109.5(2) . . ?
O40 P10 O30 111.4(2) . . ?
O50 P10 O30 106.7(2) . . ?
O10 P10 O30 101.09(17) . . ?
C10 O10 P10 117.6(2) . . ?
C20 O210 C40 115.5(3) . . ?
C20 O220 C50 116.0(3) . . ?
C30 O30 P10 115.9(2) . . ?
O10 C10 C20 111.9(2) . . ?
O10 C10 H10A 109.2 . . ?
C20 C10 H10A 109.2 . . ?
O10 C10 H10B 109.2 . . ?
C20 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O210 C20 O220 112.7(2) . . ?
O210 C20 C10 105.4(2) . . ?
O220 C20 C10 112.8(2) . . ?
O210 C20 C30 111.8(2) . . ?
O220 C20 C30 105.3(2) . . ?
C10 C20 C30 109.0(2) . . ?
O30 C30 C20 109.5(2) . . ?
O30 C30 H30A 109.8 . . ?
C20 C30 H30A 109.8 . . ?
O30 C30 H30B 109.8 . . ?
C20 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O210 C40 H40A 109.5 . . ?
O210 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O210 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O220 C50 H50A 109.5 . . ?
O220 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O220 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H1N N1 H2N 111.0(13) . . ?
H1N N1 H3N 110.5(12) . . ?
H2N N1 H3N 109.3(13) . . ?
H1N N1 H4N 106.5(13) . . ?
H2N N1 H4N 109.1(13) . . ?
H3N N1 H4N 110.3(14) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O4 P1 O1 C1 -152.09(11) . . . . ?
O5 P1 O1 C1 76.54(12) . . . . ?
O3 P1 O1 C1 -36.20(13) . . . . ?
O4 P1 O3 C3 80.82(16) . . . . ?
O5 P1 O3 C3 -148.32(15) . . . . ?
O1 P1 O3 C3 -32.26(16) . . . . ?
P1 O1 C1 C2 70.39(14) . . . . ?
C4 O21 C2 O22 60.53(19) . . . . ?
C4 O21 C2 C1 -177.61(17) . . . . ?
C4 O21 C2 C3 -57.4(2) . . . . ?
C5 O22 C2 O21 57.62(17) . . . . ?
C5 O22 C2 C1 -61.63(15) . . . . ?
C5 O22 C2 C3 179.30(12) . . . . ?
O1 C1 C2 O21 91.05(14) . . . . ?
O1 C1 C2 O22 -146.96(11) . . . . ?
O1 C1 C2 C3 -30.43(18) . . . . ?
P1 O3 C3 C2 69.87(17) . . . . ?
O21 C2 C3 O3 -152.53(13) . . . . ?
O22 C2 C3 O3 86.00(13) . . . . ?
C1 C2 C3 O3 -34.09(18) . . . . ?
O40 P10 O10 C10 -65.9(3) . . . . ?
O50 P10 O10 C10 163.7(3) . . . . ?
O30 P10 O10 C10 51.3(3) . . . . ?
O40 P10 O30 C30 60.5(4) . . . . ?
O50 P10 O30 C30 -169.2(4) . . . . ?
O10 P10 O30 C30 -54.7(4) . . . . ?
P10 O10 C10 C20 -56.6(4) . . . . ?
C40 O210 C20 O220 55.3(5) . . . . ?
C40 O210 C20 C10 178.7(5) . . . . ?
C40 O210 C20 C30 -63.0(5) . . . . ?
C50 O220 C20 O210 53.8(4) . . . . ?
C50 O220 C20 C10 -65.4(4) . . . . ?
C50 O220 C20 C30 175.9(4) . . . . ?
O10 C10 C20 O210 175.8(3) . . . . ?
O10 C10 C20 O220 -60.9(3) . . . . ?
O10 C10 C20 C30 55.7(3) . . . . ?
P10 O30 C30 C20 62.7(4) . . . . ?
O210 C20 C30 O30 -174.6(3) . . . . ?
O220 C20 C30 O30 62.8(4) . . . . ?
C10 C20 C30 O30 -58.4(4) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N1 H1N O4     0.94(2)  1.82(2)  2.739(2)   163(2) .
N1 H1N O40    0.94(2)  2.06(2)  2.974(5)   164(2) .
N1 H2N O5     0.90(2)  1.95(2)  2.845(2)   176(2) 4_575
N1 H2N O50    0.90(2)  1.77(2)  2.652(5)   169(2) 4_575
N1 H3N O5     0.93(2)  1.96(2)  2.8428(17) 157(2) 2_546
N1 H3N O50    0.93(2)  1.89(2)  2.718(4)   148(2) 2_546
N1 H4N O4     0.90(2)  1.97(2)  2.845(2)   167(2) 2_556
N1 H4N O40    0.90(2)  2.09(2)  2.963(6)   166(2) 2_556
C40 H40C O40  0.97     2.47     3.146(9)   127    4_665
 
_refine_diff_density_max    0.401
_refine_diff_density_min   -0.263
_refine_diff_density_rms    0.058

_shelxl_version_number 2013-4



#========================================================================

data_LTP_sl8lt
_database_code_depnum_ccdc_archive 'CCDC 1041939'

#========================================================================
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ammonium 
 5,5-dimethoxy-2-oxo-1,3,2-dioxaphosphorinan-2-olate
;
_chemical_name_common             
;
 ammonium salt of 
 1,3-cyclic dihydroxyacetone phosphate dimethyl acetal
;
_chemical_melting_point           444-448
_chemical_formula_moiety          'C5 H10 O6 P, H4 N'
_chemical_formula_sum             'C5 H14 N O6 P' 
_chemical_formula_weight          215.14

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    11.336(3)
_cell_length_b                    20.486(5)
_cell_length_c                    25.369(6)
_cell_angle_alpha                 105.60(3)
_cell_angle_beta                  97.50(3)
_cell_angle_gamma                 90.17(3)
_cell_volume                      5621(3)
_cell_formula_units_Z             24
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     15395 
_cell_measurement_theta_min       2.22
_cell_measurement_theta_max       38.50
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.525          
_exptl_crystal_F_000              2736
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.06
_exptl_absorpt_coefficient_mu     0.295
_shelx_estimated_absorpt_T_min    0.879
_shelx_estimated_absorpt_T_max    0.983
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.827
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source      'Enhance (Mo) X-ray Source'                       
_diffrn_measurement_device_type   
;
Xcalibur PX kappa-geometry diffractometer with an Onyx 
CCD camera 
; 
_diffrn_measurement_method        'omega and phi scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             77940
_diffrn_reflns_av_unetI/netI      0.0695
_diffrn_reflns_av_R_equivalents   0.0376
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        28
_diffrn_reflns_limit_l_min        -35
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          2.229
_diffrn_reflns_theta_max          30.000
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.984
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.984
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.984
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              32235
_reflns_number_gt                 14062
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0160P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          32235
_refine_ls_number_parameters      1568
_refine_ls_number_restraints      438
_refine_ls_R_factor_all           0.1165
_refine_ls_R_factor_gt            0.0405
_refine_ls_wR_factor_ref          0.0792
_refine_ls_wR_factor_gt           0.0733
_refine_ls_goodness_of_fit_ref    1.001
_refine_ls_restrained_S_all       0.999
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
P1A P 0.41187(6) 0.17288(3) 0.42291(3) 0.01328(15) Uani 1 1 d . . . . .
O1A O 0.40727(13) 0.14763(7) 0.35699(7) 0.0162(4) Uani 1 1 d . . . . .
O21A O 0.54824(14) 0.02242(8) 0.30665(7) 0.0155(4) Uani 1 1 d . . . . .
O22A O 0.70853(12) 0.08967(7) 0.36314(7) 0.0166(4) Uani 1 1 d . . . . .
O3A O 0.52775(14) 0.13546(8) 0.44193(7) 0.0138(4) Uani 1 1 d . . . . .
O4A O 0.30152(14) 0.14445(8) 0.43576(8) 0.0161(4) Uani 1 1 d . . . . .
O5A O 0.43945(14) 0.24697(8) 0.44515(8) 0.0181(4) Uani 1 1 d . . . . .
C1A C 0.52282(18) 0.14089(10) 0.33860(9) 0.0137(5) Uani 1 1 d . . . . .
H1A1 H 0.5730 0.1823 0.3573 0.016 Uiso 1 1 calc R U . . .
H1A2 H 0.5142 0.1354 0.2983 0.016 Uiso 1 1 calc R U . . .
C2A C 0.5823(2) 0.07921(11) 0.35187(10) 0.0133(5) Uani 1 1 d . . . . .
C3A C 0.5436(2) 0.06969(12) 0.40528(11) 0.0134(6) Uani 1 1 d . . . . .
H3A1 H 0.4680 0.0423 0.3966 0.016 Uiso 1 1 calc R U . . .
H3A2 H 0.6050 0.0455 0.4233 0.016 Uiso 1 1 calc R U . . .
C4A C 0.5865(2) -0.04159(10) 0.31498(11) 0.0217(6) Uani 1 1 d . . . . .
H4A1 H 0.6645 -0.0349 0.3379 0.033 Uiso 1 1 calc R U . . .
H4A2 H 0.5926 -0.0738 0.2792 0.033 Uiso 1 1 calc R U . . .
H4A3 H 0.5285 -0.0595 0.3335 0.033 Uiso 1 1 calc R U . . .
C5A C 0.76254(19) 0.10034(12) 0.31801(10) 0.0215(5) Uani 1 1 d . . . . .
H5A1 H 0.7438 0.0611 0.2857 0.032 Uiso 1 1 calc R U . . .
H5A2 H 0.8491 0.1060 0.3284 0.032 Uiso 1 1 calc R U . . .
H5A3 H 0.7317 0.1412 0.3090 0.032 Uiso 1 1 calc R U . . .
P1B P 0.89576(6) 0.27297(3) 0.41852(3) 0.01343(15) Uani 1 1 d . . . . .
O1B O 0.88874(13) 0.25723(7) 0.35264(7) 0.0169(4) Uani 1 1 d . . . . .
O21B O 1.04361(14) 0.34572(8) 0.30417(7) 0.0157(4) Uani 1 1 d . . . . .
O22B O 1.19570(13) 0.30791(8) 0.35909(7) 0.0213(4) Uani 1 1 d . . . . .
O3B O 1.01447(14) 0.32099(8) 0.43837(7) 0.0137(4) Uani 1 1 d . . . . .
O4B O 0.78780(14) 0.31097(8) 0.43382(8) 0.0161(4) Uani 1 1 d . . . . .
O5B O 0.92088(14) 0.21161(8) 0.43813(7) 0.0183(4) Uani 1 1 d . . . . .
C1B C 1.00174(19) 0.24859(11) 0.33308(10) 0.0194(5) Uani 1 1 d . . . . .
H1B1 H 0.9900 0.2296 0.2924 0.023 Uiso 1 1 calc R U . . .
H1B2 H 1.0475 0.2161 0.3495 0.023 Uiso 1 1 calc R U . . .
C2B C 1.0719(2) 0.31669(12) 0.34853(11) 0.0146(6) Uani 1 1 d . . . . .
C3B C 1.0374(2) 0.36194(12) 0.40208(11) 0.0138(6) Uani 1 1 d . . . . .
H3B1 H 1.1027 0.3958 0.4205 0.017 Uiso 1 1 calc R U . . .
H3B2 H 0.9653 0.3865 0.3939 0.017 Uiso 1 1 calc R U . . .
C4B C 1.1005(2) 0.41123(11) 0.31256(11) 0.0262(6) Uani 1 1 d . . . . .
H4B1 H 1.0704 0.4439 0.3433 0.039 Uiso 1 1 calc R U . . .
H4B2 H 1.0830 0.4262 0.2789 0.039 Uiso 1 1 calc R U . . .
H4B3 H 1.1867 0.4083 0.3213 0.039 Uiso 1 1 calc R U . . .
C5B C 1.2455(2) 0.26763(12) 0.31210(11) 0.0304(7) Uani 1 1 d . . . . .
H5B1 H 1.2078 0.2220 0.3006 0.046 Uiso 1 1 calc R U . . .
H5B2 H 1.3314 0.2647 0.3221 0.046 Uiso 1 1 calc R U . . .
H5B3 H 1.2312 0.2888 0.2816 0.046 Uiso 1 1 calc R U . . .
P1C P 0.40500(6) 0.50647(3) 0.42136(3) 0.01307(15) Uani 1 1 d . . . . .
O1C O 0.39563(13) 0.48027(7) 0.35531(7) 0.0169(4) Uani 1 1 d . . . . .
O21C O 0.54245(14) 0.35805(8) 0.30353(7) 0.0166(4) Uani 1 1 d . . . . .
O22C O 0.70043(13) 0.42870(8) 0.35901(7) 0.0197(4) Uani 1 1 d . . . . .
O3C O 0.52246(14) 0.46931(8) 0.43952(7) 0.0137(4) Uani 1 1 d . . . . .
O4C O 0.29640(14) 0.47876(8) 0.43625(8) 0.0168(4) Uani 1 1 d . . . . .
O5C O 0.43369(14) 0.58066(8) 0.44253(8) 0.0191(4) Uani 1 1 d . . . . .
C1C C 0.50971(17) 0.47565(10) 0.33524(9) 0.0149(5) Uani 1 1 d . . . . .
H1C1 H 0.5579 0.5181 0.3529 0.018 Uiso 1 1 calc R U . . .
H1C2 H 0.4980 0.4694 0.2948 0.018 Uiso 1 1 calc R U . . .
C2C C 0.5753(2) 0.41539(11) 0.34865(10) 0.0123(5) Uani 1 1 d . . . . .
C3C C 0.5401(2) 0.40456(12) 0.40214(11) 0.0139(6) Uani 1 1 d . . . . .
H3C1 H 0.4658 0.3760 0.3937 0.017 Uiso 1 1 calc R U . . .
H3C2 H 0.6037 0.3809 0.4195 0.017 Uiso 1 1 calc R U . . .
C4C C 0.5941(2) 0.29633(11) 0.31033(11) 0.0235(6) Uani 1 1 d . . . . .
H4C1 H 0.6807 0.3032 0.3192 0.035 Uiso 1 1 calc R U . . .
H4C2 H 0.5746 0.2601 0.2760 0.035 Uiso 1 1 calc R U . . .
H4C3 H 0.5621 0.2836 0.3404 0.035 Uiso 1 1 calc R U . . .
C5C C 0.7508(2) 0.43851(13) 0.31286(11) 0.0273(6) Uani 1 1 d . . . . .
H5C1 H 0.7286 0.3995 0.2807 0.041 Uiso 1 1 calc R U . . .
H5C2 H 0.8378 0.4428 0.3217 0.041 Uiso 1 1 calc R U . . .
H5C3 H 0.7207 0.4799 0.3044 0.041 Uiso 1 1 calc R U . . .
P1D P 0.91489(6) 0.61022(3) 0.42410(3) 0.01335(15) Uani 1 1 d . . . . .
O1D O 0.90780(13) 0.59197(7) 0.35802(7) 0.0152(4) Uani 1 1 d . . . . .
O21D O 1.05085(14) 0.68126(8) 0.30621(7) 0.0155(4) Uani 1 1 d . . . . .
O22D O 1.20960(13) 0.65087(7) 0.36214(7) 0.0189(4) Uani 1 1 d . . . . .
O3D O 1.03093(14) 0.66081(8) 0.44251(7) 0.0148(4) Uani 1 1 d . . . . .
O4D O 0.80551(14) 0.64708(8) 0.43870(7) 0.0157(4) Uani 1 1 d . . . . .
O5D O 0.94358(14) 0.55030(8) 0.44527(8) 0.0180(4) Uani 1 1 d . . . . .
C1D C 1.02247(19) 0.58522(10) 0.33869(10) 0.0184(5) Uani 1 1 d . . . . .
H1D1 H 1.0122 0.5639 0.2983 0.022 Uiso 1 1 calc R U . . .
H1D2 H 1.0720 0.5557 0.3570 0.022 Uiso 1 1 calc R U . . .
C2D C 1.0845(2) 0.65517(11) 0.35167(11) 0.0134(5) Uani 1 1 d . . . . .
C3D C 1.0471(2) 0.70091(12) 0.40467(11) 0.0134(6) Uani 1 1 d . . . . .
H3D1 H 1.1090 0.7372 0.4221 0.016 Uiso 1 1 calc R U . . .
H3D2 H 0.9718 0.7225 0.3958 0.016 Uiso 1 1 calc R U . . .
C4D C 1.0907(2) 0.75091(11) 0.31389(11) 0.0207(6) Uani 1 1 d . . . . .
H4D1 H 1.0313 0.7816 0.3305 0.031 Uiso 1 1 calc R U . . .
H4D2 H 1.1009 0.7580 0.2780 0.031 Uiso 1 1 calc R U . . .
H4D3 H 1.1668 0.7602 0.3383 0.031 Uiso 1 1 calc R U . . .
C5D C 1.2614(2) 0.60862(12) 0.31709(11) 0.0252(6) Uani 1 1 d . . . . .
H5D1 H 1.2280 0.5622 0.3085 0.038 Uiso 1 1 calc R U . . .
H5D2 H 1.3479 0.6087 0.3273 0.038 Uiso 1 1 calc R U . . .
H5D3 H 1.2439 0.6260 0.2846 0.038 Uiso 1 1 calc R U . . .
P1E P 0.41359(8) 0.84738(5) 0.42118(4) 0.0112(2) Uani 0.9185(18) 1 d D U P A 1
O1E O 0.41666(14) 0.83990(8) 0.35675(7) 0.0143(4) Uani 0.9185(18) 1 d D U P A 1
O21E O 0.54737(17) 0.67780(8) 0.30740(8) 0.0133(4) Uani 0.9185(18) 1 d D U P A 1
O22E O 0.65339(12) 0.78290(7) 0.34396(6) 0.0134(4) Uani 0.9185(18) 1 d D U P A 1
O3E O 0.53232(16) 0.81040(10) 0.43739(8) 0.0130(4) Uani 0.9185(18) 1 d D U P A 1
O4E O 0.30701(16) 0.81119(12) 0.42990(10) 0.0142(4) Uani 0.918(2) 1 d D U P A 1
O5E O 0.43330(19) 0.92098(9) 0.45016(9) 0.0160(5) Uani 0.9185(18) 1 d D U P A 1
C1E C 0.43460(17) 0.77329(10) 0.32227(9) 0.0112(5) Uani 0.9185(18) 1 d D U P A 1
H1E1 H 0.4376 0.7758 0.2840 0.013 Uiso 0.9185(18) 1 calc R U P A 1
H1E2 H 0.3664 0.7426 0.3216 0.013 Uiso 0.9185(18) 1 calc R U P A 1
C2E C 0.5494(2) 0.74433(11) 0.34314(10) 0.0108(5) Uani 0.9185(18) 1 d D U P A 1
C3E C 0.5489(2) 0.74351(13) 0.40328(12) 0.0152(6) Uani 0.9185(18) 1 d D U P A 1
H3E1 H 0.4839 0.7123 0.4054 0.018 Uiso 0.9185(18) 1 calc R U P A 1
H3E2 H 0.6252 0.7266 0.4171 0.018 Uiso 0.9185(18) 1 calc R U P A 1
C4E C 0.6480(2) 0.63868(11) 0.31814(11) 0.0180(6) Uani 0.9185(18) 1 d D U P A 1
H4E1 H 0.6390 0.5936 0.2917 0.027 Uiso 0.9185(18) 1 calc R U P A 1
H4E2 H 0.6528 0.6340 0.3558 0.027 Uiso 0.9185(18) 1 calc R U P A 1
H4E3 H 0.7210 0.6617 0.3143 0.027 Uiso 0.9185(18) 1 calc R U P A 1
C5E C 0.67930(19) 0.78779(11) 0.29168(9) 0.0198(5) Uani 0.9185(18) 1 d D U P A 1
H5E1 H 0.7528 0.8154 0.2968 0.030 Uiso 0.9185(18) 1 calc R U P A 1
H5E2 H 0.6135 0.8090 0.2743 0.030 Uiso 0.9185(18) 1 calc R U P A 1
H5E3 H 0.6894 0.7423 0.2680 0.030 Uiso 0.9185(18) 1 calc R U P A 1
P10E P 0.3946(9) 0.8369(6) 0.4193(5) 0.0189(18) Uiso 0.0815(18) 1 d D U P A 2
O10E O 0.3984(8) 0.8145(6) 0.3538(4) 0.0107(16) Uiso 0.0815(18) 1 d D U P A 2
O23E O 0.5454(14) 0.6941(6) 0.3070(6) 0.0109(16) Uiso 0.0815(18) 1 d D U P A 2
O24E O 0.7072(9) 0.7622(7) 0.3626(6) 0.012(2) Uiso 0.0815(18) 1 d D U P A 2
O30E O 0.5139(12) 0.8044(9) 0.4413(4) 0.012(2) Uiso 0.0815(18) 1 d D U P A 2
O40E O 0.2884(12) 0.8065(12) 0.4337(7) 0.0142(4) Uani 0.0815(18) 1 d D U P A 2
O50E O 0.4149(19) 0.9120(6) 0.4380(7) 0.012(3) Uiso 0.0815(18) 1 d D U P A 2
C10E C 0.5151(10) 0.8090(6) 0.3365(5) 0.008(2) Uiso 0.0815(18) 1 d D U P A 2
H10A H 0.5614 0.8522 0.3539 0.010 Uiso 0.0815(18) 1 calc R U P A 2
H10B H 0.5070 0.8012 0.2960 0.010 Uiso 0.0815(18) 1 calc R U P A 2
C20E C 0.5822(9) 0.7513(5) 0.3523(5) 0.0110(17) Uiso 0.0815(18) 1 d D U P A 2
C30E C 0.5477(13) 0.7417(7) 0.4062(6) 0.015(2) Uiso 0.0815(18) 1 d D U P A 2
H30A H 0.4805 0.7079 0.3976 0.018 Uiso 0.0815(18) 1 calc R U P A 2
H30B H 0.6160 0.7240 0.4260 0.018 Uiso 0.0815(18) 1 calc R U P A 2
C40E C 0.589(3) 0.6306(5) 0.3134(10) 0.020(3) Uiso 0.0815(18) 1 d D U P A 2
H40A H 0.5583 0.5941 0.2807 0.030 Uiso 0.0815(18) 1 calc R U P A 2
H40B H 0.5626 0.6219 0.3462 0.030 Uiso 0.0815(18) 1 calc R U P A 2
H40C H 0.6764 0.6325 0.3177 0.030 Uiso 0.0815(18) 1 calc R U P A 2
C50E C 0.7636(13) 0.7684(15) 0.3172(8) 0.026(4) Uiso 0.0815(18) 1 d D U P A 2
H50A H 0.8495 0.7766 0.3289 0.039 Uiso 0.0815(18) 1 calc R U P A 2
H50B H 0.7309 0.8064 0.3042 0.039 Uiso 0.0815(18) 1 calc R U P A 2
H50C H 0.7494 0.7264 0.2872 0.039 Uiso 0.0815(18) 1 calc R U P A 2
P1F P 0.92001(6) 0.93428(3) 0.42269(3) 0.01302(15) Uani 1 1 d . . . . .
O1F O 0.92396(13) 0.89729(7) 0.35873(7) 0.0180(4) Uani 1 1 d . . . . .
O21F O 1.04389(13) 1.02554(8) 0.30623(7) 0.0152(4) Uani 1 1 d . . . . .
O22F O 1.15772(13) 0.95027(7) 0.34444(7) 0.0201(4) Uani 1 1 d . . . . .
O3F O 1.03665(14) 0.98353(8) 0.43826(7) 0.0149(4) Uani 1 1 d . . . . .
O4F O 0.81192(14) 0.97512(8) 0.42986(8) 0.0158(4) Uani 1 1 d . . . . .
O5F O 0.94141(14) 0.88165(8) 0.45287(7) 0.0178(4) Uani 1 1 d . . . . .
C1F C 0.93900(18) 0.93875(10) 0.32329(9) 0.0175(5) Uani 1 1 d . . . . .
H1F1 H 0.8686 0.9669 0.3212 0.021 Uiso 1 1 calc R U . . .
H1F2 H 0.9441 0.9096 0.2857 0.021 Uiso 1 1 calc R U . . .
C2F C 1.0517(2) 0.98524(12) 0.34350(11) 0.0149(5) Uani 1 1 d . . . . .
C3F C 1.0484(2) 1.02706(12) 0.40253(11) 0.0154(6) Uani 1 1 d . . . . .
H3F1 H 1.1224 1.0557 0.4160 0.019 Uiso 1 1 calc R U . . .
H3F2 H 0.9803 1.0574 0.4037 0.019 Uiso 1 1 calc R U . . .
C4F C 1.14120(19) 1.07457(11) 0.31582(10) 0.0215(6) Uani 1 1 d . . . . .
H4F1 H 1.1379 1.1091 0.3508 0.032 Uiso 1 1 calc R U . . .
H4F2 H 1.1350 1.0962 0.2855 0.032 Uiso 1 1 calc R U . . .
H4F3 H 1.2169 1.0517 0.3177 0.032 Uiso 1 1 calc R U . . .
C5F C 1.1837(2) 0.90911(11) 0.29250(10) 0.0250(6) Uani 1 1 d . . . . .
H5F1 H 1.1205 0.8739 0.2769 0.038 Uiso 1 1 calc R U . . .
H5F2 H 1.2600 0.8878 0.2978 0.038 Uiso 1 1 calc R U . . .
H5F3 H 1.1883 0.9374 0.2672 0.038 Uiso 1 1 calc R U . . .
P1G P 1.08682(6) 0.89424(3) 0.07751(3) 0.01157(14) Uani 1 1 d . . . . .
O1G O 1.09082(13) 0.91017(7) 0.14324(7) 0.0158(4) Uani 1 1 d . . . . .
O21G O 0.94505(14) 0.81528(8) 0.19025(7) 0.0145(4) Uani 1 1 d . . . . .
O22G O 0.78705(12) 0.84927(7) 0.13521(7) 0.0164(4) Uani 1 1 d . . . . .
O3G O 0.96991(14) 0.84459(8) 0.05714(7) 0.0133(4) Uani 1 1 d . . . . .
O4G O 1.19631(14) 0.85787(8) 0.06351(8) 0.0158(4) Uani 1 1 d . . . . .
O5G O 1.05976(14) 0.95531(8) 0.05757(8) 0.0174(4) Uani 1 1 d . . . . .
C1G C 0.97510(17) 0.91478(10) 0.16153(10) 0.0146(5) Uani 1 1 d . . . . .
H1G1 H 0.9260 0.9453 0.1442 0.018 Uiso 1 1 calc R U . . .
H1G2 H 0.9839 0.9341 0.2021 0.018 Uiso 1 1 calc R U . . .
C2G C 0.91312(19) 0.84439(11) 0.14585(10) 0.0136(5) Uani 1 1 d . . . . .
C3G C 0.9508(2) 0.80138(11) 0.09202(11) 0.0123(5) Uani 1 1 d . . . . .
H3G1 H 1.0251 0.7784 0.1000 0.015 Uiso 1 1 calc R U . . .
H3G2 H 0.8881 0.7662 0.0729 0.015 Uiso 1 1 calc R U . . .
C4G C 0.8942(2) 0.74811(11) 0.18128(11) 0.0220(6) Uani 1 1 d . . . . .
H4G1 H 0.8087 0.7475 0.1684 0.033 Uiso 1 1 calc R U . . .
H4G2 H 0.9061 0.7350 0.2160 0.033 Uiso 1 1 calc R U . . .
H4G3 H 0.9330 0.7160 0.1534 0.033 Uiso 1 1 calc R U . . .
C5G C 0.73438(19) 0.88577(11) 0.18232(10) 0.0205(5) Uani 1 1 d . . . . .
H5G1 H 0.7516 0.8636 0.2121 0.031 Uiso 1 1 calc R U . . .
H5G2 H 0.6480 0.8862 0.1722 0.031 Uiso 1 1 calc R U . . .
H5G3 H 0.7675 0.9325 0.1949 0.031 Uiso 1 1 calc R U . . .
P1H P 0.58681(6) 0.65715(3) 0.07741(3) 0.01183(15) Uani 1 1 d . . . . .
O1H O 0.58986(13) 0.68490(7) 0.14322(7) 0.0164(4) Uani 1 1 d . . . . .
O21H O 0.44492(13) 0.81131(8) 0.18948(7) 0.0147(4) Uani 1 1 d . . . . .
O22H O 0.28725(12) 0.74048(7) 0.13455(7) 0.0196(4) Uani 1 1 d . . . . .
O3H O 0.47039(14) 0.69297(8) 0.05688(7) 0.0136(4) Uani 1 1 d . . . . .
O4H O 0.69640(14) 0.68432(8) 0.06349(8) 0.0158(4) Uani 1 1 d . . . . .
O5H O 0.55963(14) 0.58269(8) 0.05756(8) 0.0174(4) Uani 1 1 d . . . . .
C1H C 0.47376(18) 0.69327(11) 0.16101(10) 0.0203(5) Uani 1 1 d . . . . .
H1H1 H 0.4819 0.7009 0.2016 0.024 Uiso 1 1 calc R U . . .
H1H2 H 0.4239 0.6513 0.1436 0.024 Uiso 1 1 calc R U . . .
C2H C 0.41320(19) 0.75278(11) 0.14557(10) 0.0150(5) Uani 1 1 d . . . . .
C3H C 0.4512(2) 0.75970(12) 0.09169(11) 0.0133(5) Uani 1 1 d . . . . .
H3H1 H 0.3885 0.7819 0.0724 0.016 Uiso 1 1 calc R U . . .
H3H2 H 0.5254 0.7882 0.0997 0.016 Uiso 1 1 calc R U . . .
C4H C 0.3943(2) 0.87243(11) 0.18055(11) 0.0234(6) Uani 1 1 d . . . . .
H4H1 H 0.4343 0.8866 0.1532 0.035 Uiso 1 1 calc R U . . .
H4H2 H 0.4048 0.9084 0.2154 0.035 Uiso 1 1 calc R U . . .
H4H3 H 0.3091 0.8640 0.1669 0.035 Uiso 1 1 calc R U . . .
C5H C 0.23441(19) 0.73606(13) 0.18189(10) 0.0256(6) Uani 1 1 d . . . . .
H5H1 H 0.2722 0.7006 0.1968 0.038 Uiso 1 1 calc R U . . .
H5H2 H 0.1490 0.7248 0.1711 0.038 Uiso 1 1 calc R U . . .
H5H3 H 0.2459 0.7797 0.2102 0.038 Uiso 1 1 calc R U . . .
P1I P 1.08358(10) 0.56380(6) 0.07785(4) 0.0106(2) Uani 0.888(2) 1 d D U P B 1
O1I O 1.07650(14) 0.60146(8) 0.14127(7) 0.0135(4) Uani 0.888(2) 1 d D U P B 1
O21I O 0.95898(17) 0.47216(9) 0.19513(9) 0.0139(5) Uani 0.888(2) 1 d D U P B 1
O22I O 0.84625(14) 0.54622(8) 0.15360(7) 0.0140(4) Uani 0.888(2) 1 d D U P B 1
O3I O 0.97037(18) 0.51202(11) 0.06240(8) 0.0132(5) Uani 0.888(2) 1 d D U P B 1
O4I O 1.19527(18) 0.52563(12) 0.07277(11) 0.0150(5) Uani 0.888(2) 1 d D U P B 1
O5I O 1.06004(19) 0.61526(10) 0.04660(10) 0.0153(5) Uani 0.888(2) 1 d D U P B 1
C1I C 1.06438(18) 0.55931(10) 0.17784(9) 0.0125(5) Uani 0.888(2) 1 d D U P B 1
H1I1 H 1.0585 0.5884 0.2154 0.015 Uiso 0.888(2) 1 calc R U P B 1
H1I2 H 1.1358 0.5319 0.1799 0.015 Uiso 0.888(2) 1 calc R U P B 1
C2I C 0.9535(2) 0.51230(12) 0.15716(11) 0.0112(6) Uani 0.888(2) 1 d D U P B 1
C3I C 0.9594(2) 0.46892(12) 0.09817(12) 0.0135(6) Uani 0.888(2) 1 d D U P B 1
H3I1 H 1.0286 0.4395 0.0979 0.016 Uiso 0.888(2) 1 calc R U P B 1
H3I2 H 0.8864 0.4394 0.0846 0.016 Uiso 0.888(2) 1 calc R U P B 1
C4I C 0.8608(2) 0.42438(12) 0.18611(12) 0.0176(6) Uani 0.888(2) 1 d D U P B 1
H4I1 H 0.8718 0.3990 0.2140 0.026 Uiso 0.888(2) 1 calc R U P B 1
H4I2 H 0.8571 0.3928 0.1492 0.026 Uiso 0.888(2) 1 calc R U P B 1
H4I3 H 0.7865 0.4486 0.1890 0.026 Uiso 0.888(2) 1 calc R U P B 1
C5I C 0.8168(2) 0.58860(11) 0.20411(11) 0.0202(6) Uani 0.888(2) 1 d D U P B 1
H5I1 H 0.7408 0.6095 0.1971 0.030 Uiso 0.888(2) 1 calc R U P B 1
H5I2 H 0.8794 0.6241 0.2200 0.030 Uiso 0.888(2) 1 calc R U P B 1
H5I3 H 0.8098 0.5614 0.2300 0.030 Uiso 0.888(2) 1 calc R U P B 1
P10I P 1.1019(7) 0.5571(5) 0.0792(3) 0.0163(17) Uiso 0.112(2) 1 d D U P B 2
O10I O 1.1043(6) 0.5776(5) 0.1448(3) 0.0108(15) Uiso 0.112(2) 1 d D U P B 2
O23I O 0.9580(10) 0.4889(6) 0.1948(5) 0.0115(16) Uiso 0.112(2) 1 d D U P B 2
O24I O 0.7971(7) 0.5207(5) 0.1397(4) 0.0091(18) Uiso 0.112(2) 1 d D U P B 2
O30I O 0.9834(10) 0.5092(7) 0.0592(3) 0.014(2) Uiso 0.112(2) 1 d D U P B 2
O40I O 1.2080(10) 0.5175(8) 0.0635(6) 0.010(4) Uiso 0.112(2) 1 d D U P B 2
O50I O 1.0791(14) 0.6198(6) 0.0613(5) 0.014(4) Uiso 0.112(2) 1 d D U P B 2
C10I C 0.9903(8) 0.5840(4) 0.1651(4) 0.013(2) Uiso 0.112(2) 1 d D U P B 2
H10C H 0.9429 0.6166 0.1495 0.016 Uiso 0.112(2) 1 calc R U P B 2
H10D H 1.0029 0.6022 0.2058 0.016 Uiso 0.112(2) 1 calc R U P B 2
C20I C 0.9216(7) 0.5160(4) 0.1493(4) 0.0112(16) Uiso 0.112(2) 1 d D U P B 2
C30I C 0.9543(11) 0.4699(4) 0.0954(5) 0.014(2) Uiso 0.112(2) 1 d D U P B 2
H30C H 1.0233 0.4431 0.1037 0.017 Uiso 0.112(2) 1 calc R U P B 2
H30D H 0.8864 0.4379 0.0767 0.017 Uiso 0.112(2) 1 calc R U P B 2
C40I C 0.9102(18) 0.4220(7) 0.1887(8) 0.022(3) Uiso 0.112(2) 1 d D U P B 2
H40D H 0.9411 0.4068 0.2211 0.033 Uiso 0.112(2) 1 calc R U P B 2
H40E H 0.9338 0.3908 0.1554 0.033 Uiso 0.112(2) 1 calc R U P B 2
H40F H 0.8231 0.4227 0.1854 0.033 Uiso 0.112(2) 1 calc R U P B 2
C50I C 0.7445(10) 0.5626(8) 0.1842(6) 0.017(3) Uiso 0.112(2) 1 d D U P B 2
H50D H 0.6584 0.5632 0.1733 0.025 Uiso 0.112(2) 1 calc R U P B 2
H50E H 0.7791 0.6089 0.1934 0.025 Uiso 0.112(2) 1 calc R U P B 2
H50F H 0.7599 0.5447 0.2164 0.025 Uiso 0.112(2) 1 calc R U P B 2
P1J P 0.59548(6) 0.32763(3) 0.07858(3) 0.01184(15) Uani 1 1 d . . . . .
O1J O 0.60550(13) 0.35196(7) 0.14475(7) 0.0152(4) Uani 1 1 d . . . . .
O21J O 0.46972(14) 0.47653(8) 0.19891(7) 0.0169(4) Uani 1 1 d . . . . .
O22J O 0.30557(13) 0.41092(7) 0.14589(7) 0.0200(4) Uani 1 1 d . . . . .
O3J O 0.47751(14) 0.36477(8) 0.06188(7) 0.0138(4) Uani 1 1 d . . . . .
O4J O 0.70313(14) 0.35672(8) 0.06387(8) 0.0155(4) Uani 1 1 d . . . . .
O5J O 0.56863(14) 0.25340(8) 0.05661(8) 0.0170(4) Uani 1 1 d . . . . .
C1J C 0.49316(19) 0.35883(11) 0.16553(10) 0.0185(5) Uani 1 1 d . . . . .
H1J1 H 0.5059 0.3643 0.2059 0.022 Uiso 1 1 calc R U . . .
H1J2 H 0.4422 0.3174 0.1478 0.022 Uiso 1 1 calc R U . . .
C2J C 0.4311(2) 0.42045(12) 0.15362(11) 0.0141(5) Uani 1 1 d . . . . .
C3J C 0.4626(2) 0.43004(12) 0.09917(11) 0.0132(6) Uani 1 1 d . . . . .
H3J1 H 0.3982 0.4537 0.0824 0.016 Uiso 1 1 calc R U . . .
H3J2 H 0.5371 0.4582 0.1063 0.016 Uiso 1 1 calc R U . . .
C4J C 0.4350(2) 0.54126(11) 0.19126(11) 0.0272(6) Uani 1 1 d . . . . .
H4J1 H 0.4876 0.5555 0.1683 0.041 Uiso 1 1 calc R U . . .
H4J2 H 0.4411 0.5750 0.2273 0.041 Uiso 1 1 calc R U . . .
H4J3 H 0.3526 0.5374 0.1730 0.041 Uiso 1 1 calc R U . . .
C5J C 0.2574(2) 0.39915(12) 0.19235(11) 0.0261(6) Uani 1 1 d . . . . .
H5J1 H 0.2883 0.3573 0.1995 0.039 Uiso 1 1 calc R U . . .
H5J2 H 0.1703 0.3949 0.1843 0.039 Uiso 1 1 calc R U . . .
H5J3 H 0.2807 0.4373 0.2250 0.039 Uiso 1 1 calc R U . . .
P1K P 1.09563(6) 0.22460(3) 0.07833(3) 0.01168(14) Uani 1 1 d . . . . .
O1K O 1.10564(13) 0.24400(7) 0.14438(7) 0.0146(4) Uani 1 1 d . . . . .
O21K O 0.96710(14) 0.15614(8) 0.19845(7) 0.0165(4) Uani 1 1 d . . . . .
O22K O 0.80326(13) 0.18636(7) 0.14469(7) 0.0179(4) Uani 1 1 d . . . . .
O3K O 0.97696(14) 0.17640(8) 0.06150(7) 0.0136(4) Uani 1 1 d . . . . .
O4K O 1.20311(14) 0.18559(8) 0.06370(8) 0.0157(4) Uani 1 1 d . . . . .
O5K O 1.06990(14) 0.28438(8) 0.05653(8) 0.0171(4) Uani 1 1 d . . . . .
C1K C 0.99187(18) 0.25194(10) 0.16500(9) 0.0145(5) Uani 1 1 d . . . . .
H1K1 H 0.9420 0.2815 0.1469 0.017 Uiso 1 1 calc R U . . .
H1K2 H 1.0040 0.2736 0.2053 0.017 Uiso 1 1 calc R U . . .
C2K C 0.9294(2) 0.18233(12) 0.15290(11) 0.0122(5) Uani 1 1 d . . . . .
C3K C 0.9612(2) 0.13605(12) 0.09863(11) 0.0139(6) Uani 1 1 d . . . . .
H3K1 H 1.0354 0.1128 0.1059 0.017 Uiso 1 1 calc R U . . .
H3K2 H 0.8966 0.1011 0.0818 0.017 Uiso 1 1 calc R U . . .
C4K C 0.9310(2) 0.08620(11) 0.19024(11) 0.0242(6) Uani 1 1 d . . . . .
H4K1 H 0.8494 0.0779 0.1709 0.036 Uiso 1 1 calc R U . . .
H4K2 H 0.9343 0.0764 0.2262 0.036 Uiso 1 1 calc R U . . .
H4K3 H 0.9847 0.0567 0.1681 0.036 Uiso 1 1 calc R U . . .
C5K C 0.75462(19) 0.22857(11) 0.19065(11) 0.0233(6) Uani 1 1 d . . . . .
H5K1 H 0.7816 0.2140 0.2239 0.035 Uiso 1 1 calc R U . . .
H5K2 H 0.6675 0.2248 0.1832 0.035 Uiso 1 1 calc R U . . .
H5K3 H 0.7814 0.2758 0.1964 0.035 Uiso 1 1 calc R U . . .
P1L P 0.58642(9) -0.01150(6) 0.07799(5) 0.01129(18) Uani 0.940(3) 1 d D U P C 1
O1L O 0.58017(16) -0.00526(8) 0.14180(7) 0.0173(4) Uani 0.940(3) 1 d D U P C 1
O21L O 0.45871(15) 0.15626(9) 0.19483(8) 0.0147(4) Uani 0.940(3) 1 d D U P C 1
O22L O 0.34534(15) 0.05561(8) 0.15312(7) 0.0181(4) Uani 0.940(3) 1 d D U P C 1
O3L O 0.47218(17) 0.02858(9) 0.06216(8) 0.0132(4) Uani 0.940(3) 1 d D U P C 1
O4L O 0.69663(16) 0.02322(11) 0.07105(9) 0.0146(5) Uani 0.940(3) 1 d D U P C 1
O5L O 0.56328(19) -0.08437(9) 0.04839(9) 0.0179(5) Uani 0.940(3) 1 d D U P C 1
C1L C 0.56475(19) 0.05920(10) 0.17744(9) 0.0173(5) Uani 0.940(3) 1 d D U P C 1
H1L1 H 0.6353 0.0891 0.1801 0.021 Uiso 0.940(3) 1 calc R U P C 1
H1L2 H 0.5587 0.0546 0.2149 0.021 Uiso 0.940(3) 1 calc R U P C 1
C2L C 0.4522(2) 0.09188(12) 0.15678(11) 0.0133(5) Uani 0.940(3) 1 d D U P C 1
C3L C 0.4590(2) 0.09538(12) 0.09765(11) 0.0123(6) Uani 0.940(3) 1 d D U P C 1
H3L1 H 0.3856 0.1149 0.0836 0.015 Uiso 0.940(3) 1 calc R U P C 1
H3L2 H 0.5275 0.1253 0.0975 0.015 Uiso 0.940(3) 1 calc R U P C 1
C4L C 0.3608(2) 0.19887(11) 0.18591(11) 0.0187(6) Uani 0.940(3) 1 d D U P C 1
H4L1 H 0.3720 0.2425 0.2142 0.028 Uiso 0.940(3) 1 calc R U P C 1
H4L2 H 0.2858 0.1765 0.1883 0.028 Uiso 0.940(3) 1 calc R U P C 1
H4L3 H 0.3581 0.2064 0.1492 0.028 Uiso 0.940(3) 1 calc R U P C 1
C5L C 0.3154(2) 0.04691(11) 0.20393(10) 0.0223(6) Uani 0.940(3) 1 d D U P C 1
H5L1 H 0.2388 0.0217 0.1970 0.033 Uiso 0.940(3) 1 calc R U P C 1
H5L2 H 0.3096 0.0915 0.2300 0.033 Uiso 0.940(3) 1 calc R U P C 1
H5L3 H 0.3773 0.0216 0.2197 0.033 Uiso 0.940(3) 1 calc R U P C 1
P10L P 0.5686(14) -0.0053(8) 0.0785(6) 0.01129(18) Uani 0.060(3) 1 d D U P C 2
O10L O 0.5348(16) -0.0055(7) 0.1378(6) 0.018(2) Uiso 0.060(3) 1 d D U P C 2
O23L O 0.4279(18) 0.1598(7) 0.1917(7) 0.014(2) Uiso 0.060(3) 1 d D U P C 2
O24L O 0.3045(12) 0.0684(10) 0.1370(7) 0.016(2) Uiso 0.060(3) 1 d D U P C 2
O30L O 0.4675(16) 0.0404(9) 0.0584(5) 0.011(2) Uiso 0.060(3) 1 d D U P C 2
O40L O 0.6881(14) 0.0280(13) 0.0838(10) 0.013(4) Uiso 0.060(3) 1 d D U P C 2
O50L O 0.546(2) -0.0759(8) 0.0430(8) 0.010(4) Uiso 0.060(3) 1 d D U P C 2
C10L C 0.5143(15) 0.0566(8) 0.1752(5) 0.0173(17) Uiso 0.060(3) 1 d D U P C 2
H10E H 0.5899 0.0840 0.1871 0.021 Uiso 0.060(3) 1 calc R U P C 2
H10F H 0.4880 0.0475 0.2084 0.021 Uiso 0.060(3) 1 calc R U P C 2
C20L C 0.4199(13) 0.0977(6) 0.1504(6) 0.0162(17) Uiso 0.060(3) 1 d D U P C 2
C30L C 0.4527(17) 0.1058(7) 0.0957(6) 0.012(2) Uiso 0.060(3) 1 d D U P C 2
H30E H 0.3892 0.1296 0.0786 0.015 Uiso 0.060(3) 1 calc R U P C 2
H30F H 0.5276 0.1336 0.1029 0.015 Uiso 0.060(3) 1 calc R U P C 2
C40L C 0.423(4) 0.2193(7) 0.1713(11) 0.033(4) Uiso 0.060(3) 1 d D U P C 2
H40G H 0.4899 0.2506 0.1902 0.049 Uiso 0.060(3) 1 calc R U P C 2
H40H H 0.3478 0.2417 0.1783 0.049 Uiso 0.060(3) 1 calc R U P C 2
H40I H 0.4266 0.2058 0.1315 0.049 Uiso 0.060(3) 1 calc R U P C 2
C50L C 0.247(2) 0.0617(19) 0.1823(10) 0.019(4) Uiso 0.060(3) 1 d D U P C 2
H50G H 0.1820 0.0272 0.1687 0.029 Uiso 0.060(3) 1 calc R U P C 2
H50H H 0.2147 0.1052 0.2000 0.029 Uiso 0.060(3) 1 calc R U P C 2
H50I H 0.3047 0.0480 0.2092 0.029 Uiso 0.060(3) 1 calc R U P C 2
N1 N 0.83346(16) 0.11681(9) 0.48824(9) 0.0157(5) Uani 1 1 d D . . . .
H1N H 0.9046 0.1173 0.5088 0.024 Uiso 1 1 d DR U . . .
H2N H 0.7770 0.1312 0.5102 0.024 Uiso 1 1 d DR U . . .
H3N H 0.8431 0.1420 0.4649 0.024 Uiso 1 1 d DR U . . .
H4N H 0.8205 0.0743 0.4660 0.024 Uiso 1 1 d DR U . . .
N2 N 0.65569(16) 0.29106(9) 0.51313(9) 0.0155(5) Uani 1 1 d D . . . .
H5N H 0.6412 0.3343 0.5299 0.023 Uiso 1 1 d DR U . . .
H6N H 0.5863 0.2743 0.4921 0.023 Uiso 1 1 d DR U . . .
H7N H 0.7128 0.2955 0.4926 0.023 Uiso 1 1 d DR U . . .
H8N H 0.6748 0.2625 0.5341 0.023 Uiso 1 1 d DR U . . .
N3 N 0.84162(16) 0.45157(9) 0.48693(9) 0.0156(5) Uani 1 1 d D . . . .
H9N H 0.8197 0.4104 0.4638 0.023 Uiso 1 1 d DR U . . .
H10N H 0.8626 0.4781 0.4663 0.023 Uiso 1 1 d DR U . . .
H11N H 0.9098 0.4476 0.5083 0.023 Uiso 1 1 d DR U . . .
H12N H 0.7862 0.4687 0.5088 0.023 Uiso 1 1 d DR U . . .
N4 N 0.65215(16) 0.62529(9) 0.50954(9) 0.0162(5) Uani 1 1 d D . . . .
H13N H 0.6736 0.5983 0.5316 0.024 Uiso 1 1 d DR U . . .
H14N H 0.6361 0.6673 0.5288 0.024 Uiso 1 1 d DR U . . .
H15N H 0.5823 0.6072 0.4898 0.024 Uiso 1 1 d DR U . . .
H16N H 0.7115 0.6325 0.4911 0.024 Uiso 1 1 d DR U . . .
N5 N 0.85680(16) 0.78529(9) 0.49817(9) 0.0167(5) Uani 1 1 d D . . . .
H17N H 0.9246 0.7853 0.5210 0.025 Uiso 1 1 d DR U . . .
H18N H 0.8687 0.8123 0.4765 0.025 Uiso 1 1 d DR U . . .
H19N H 0.7972 0.8007 0.5180 0.025 Uiso 1 1 d DR U . . .
H20N H 0.8403 0.7432 0.4758 0.025 Uiso 1 1 d DR U . . .
N6 N 0.66109(17) 0.95550(9) 0.50437(9) 0.0173(5) Uani 1 1 d D . . . .
H21N H 0.6476 0.9987 0.5218 0.026 Uiso 1 1 d DR U . . .
H22N H 0.7199 0.9589 0.4844 0.026 Uiso 1 1 d DR U . . .
H23N H 0.5890 0.9407 0.4852 0.026 Uiso 1 1 d DR U . . .
H24N H 0.6799 0.9262 0.5247 0.026 Uiso 1 1 d DR U . . .
N7 N 0.84057(16) 0.95508(9) -0.00648(9) 0.0160(5) Uani 1 1 d D . . . .
H25N H 0.8552 0.9826 -0.0273 0.024 Uiso 1 1 d DR U . . .
H26N H 0.9101 0.9531 0.0147 0.024 Uiso 1 1 d DR U . . .
H27N H 0.8152 0.9127 -0.0259 0.024 Uiso 1 1 d DR U . . .
H28N H 0.7824 0.9727 0.0135 0.024 Uiso 1 1 d DR U . . .
N8 N 0.65182(16) 0.78903(9) 0.00867(9) 0.0149(5) Uani 1 1 d D . . . .
H29N H 0.6700 0.7594 0.0288 0.022 Uiso 1 1 d DR U . . .
H30N H 0.7087 0.7933 -0.0120 0.022 Uiso 1 1 d DR U . . .
H31N H 0.5815 0.7745 -0.0124 0.022 Uiso 1 1 d DR U . . .
H32N H 0.6422 0.8296 0.0322 0.022 Uiso 1 1 d DR U . . .
N9 N 0.83946(16) 0.61624(9) -0.01318(9) 0.0166(5) Uani 1 1 d D . . . .
H33N H 0.8134 0.5750 -0.0350 0.025 Uiso 1 1 d DR U . . .
H34N H 0.9103 0.6135 0.0066 0.025 Uiso 1 1 d DR U . . .
H35N H 0.8546 0.6436 -0.0341 0.025 Uiso 1 1 d DR U . . .
H36N H 0.7818 0.6315 0.0079 0.025 Uiso 1 1 d DR U . . .
N10 N 0.65996(17) 0.45948(9) 0.00662(9) 0.0160(5) Uani 1 1 d D . . . .
H37N H 0.6754 0.4290 0.0261 0.024 Uiso 1 1 d DR U . . .
H38N H 0.5896 0.4446 -0.0142 0.024 Uiso 1 1 d DR U . . .
H39N H 0.7171 0.4647 -0.0137 0.024 Uiso 1 1 d DR U . . .
H40N H 0.6542 0.4994 0.0317 0.024 Uiso 1 1 d DR U . . .
N11 N 0.84896(16) 0.28312(9) -0.00844(9) 0.0153(5) Uani 1 1 d D . . . .
H41N H 0.8626 0.3107 -0.0295 0.023 Uiso 1 1 d DR U . . .
H42N H 0.8249 0.2411 -0.0293 0.023 Uiso 1 1 d DR U . . .
H43N H 0.7905 0.3005 0.0115 0.023 Uiso 1 1 d DR U . . .
H44N H 0.9187 0.2812 0.0125 0.023 Uiso 1 1 d DR U . . .
N12 N 0.65982(17) 0.12548(9) 0.01303(9) 0.0161(5) Uani 1 1 d D . . . .
H45N H 0.6779 0.0982 0.0352 0.024 Uiso 1 1 d DR U . . .
H46N H 0.5884 0.1102 -0.0066 0.024 Uiso 1 1 d DR U . . .
H47N H 0.7178 0.1293 -0.0073 0.024 Uiso 1 1 d DR U . . .
H48N H 0.6552 0.1661 0.0375 0.024 Uiso 1 1 d DR U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
P1A O5A 1.4868(17) . ?
P1A O4A 1.4881(17) . ?
P1A O1A 1.6059(19) . ?
P1A O3A 1.6079(17) . ?
O1A C1A 1.442(2) . ?
O21A C2A 1.408(3) . ?
O21A C4A 1.442(2) . ?
O22A C2A 1.426(2) . ?
O22A C5A 1.432(3) . ?
O3A C3A 1.443(3) . ?
C1A C2A 1.529(3) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.538(4) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
P1B O5B 1.4868(16) . ?
P1B O4B 1.4904(18) . ?
P1B O1B 1.6059(18) . ?
P1B O3B 1.6065(16) . ?
O1B C1B 1.428(3) . ?
O21B C2B 1.411(3) . ?
O21B C4B 1.438(2) . ?
O22B C2B 1.415(3) . ?
O22B C5B 1.439(3) . ?
O3B C3B 1.448(3) . ?
C1B C2B 1.533(3) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.524(4) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
P1C O4C 1.4876(17) . ?
P1C O5C 1.4888(17) . ?
P1C O1C 1.6053(19) . ?
P1C O3C 1.6122(18) . ?
O1C C1C 1.445(2) . ?
O21C C2C 1.411(3) . ?
O21C C4C 1.438(2) . ?
O22C C2C 1.421(2) . ?
O22C C5C 1.428(3) . ?
O3C C3C 1.440(3) . ?
C1C C2C 1.535(3) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C C3C 1.534(3) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C5C H5C1 0.9800 . ?
C5C H5C2 0.9800 . ?
C5C H5C3 0.9800 . ?
P1D O5D 1.4873(17) . ?
P1D O4D 1.4899(18) . ?
P1D O1D 1.6074(19) . ?
P1D O3D 1.6105(16) . ?
O1D C1D 1.442(3) . ?
O21D C2D 1.407(3) . ?
O21D C4D 1.450(2) . ?
O22D C2D 1.415(3) . ?
O22D C5D 1.431(3) . ?
O3D C3D 1.449(3) . ?
C1D C2D 1.529(3) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.530(4) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
P1E O4E 1.4870(17) . ?
P1E O5E 1.4910(18) . ?
P1E O1E 1.6052(19) . ?
P1E O3E 1.6074(18) . ?
O1E C1E 1.440(3) . ?
O21E C2E 1.418(3) . ?
O21E C4E 1.436(3) . ?
O22E C2E 1.412(2) . ?
O22E C5E 1.424(3) . ?
O3E C3E 1.438(3) . ?
C1E C2E 1.523(3) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
C2E C3E 1.531(4) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E H4E1 0.9800 . ?
C4E H4E2 0.9800 . ?
C4E H4E3 0.9800 . ?
C5E H5E1 0.9800 . ?
C5E H5E2 0.9800 . ?
C5E H5E3 0.9800 . ?
P10E O40E 1.485(2) . ?
P10E O50E 1.490(3) . ?
P10E O10E 1.608(3) . ?
P10E O30E 1.610(3) . ?
O10E C10E 1.442(3) . ?
O23E C20E 1.419(3) . ?
O23E C40E 1.436(3) . ?
O24E C20E 1.413(3) . ?
O24E C50E 1.424(3) . ?
O30E C30E 1.437(3) . ?
C10E C20E 1.522(3) . ?
C10E H10A 0.9900 . ?
C10E H10B 0.9900 . ?
C20E C30E 1.530(4) . ?
C30E H30A 0.9900 . ?
C30E H30B 0.9900 . ?
C40E H40A 0.9800 . ?
C40E H40B 0.9800 . ?
C40E H40C 0.9800 . ?
C50E H50A 0.9800 . ?
C50E H50B 0.9800 . ?
C50E H50C 0.9800 . ?
P1F O5F 1.4847(17) . ?
P1F O4F 1.4890(18) . ?
P1F O3F 1.6012(16) . ?
P1F O1F 1.6023(18) . ?
O1F C1F 1.417(2) . ?
O21F C2F 1.408(3) . ?
O21F C4F 1.441(2) . ?
O22F C2F 1.401(3) . ?
O22F C5F 1.428(3) . ?
O3F C3F 1.449(3) . ?
C1F C2F 1.537(3) . ?
C1F H1F1 0.9900 . ?
C1F H1F2 0.9900 . ?
C2F C3F 1.518(4) . ?
C3F H3F1 0.9900 . ?
C3F H3F2 0.9900 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C5F H5F1 0.9800 . ?
C5F H5F2 0.9800 . ?
C5F H5F3 0.9800 . ?
P1G O4G 1.4831(19) . ?
P1G O5G 1.4890(17) . ?
P1G O1G 1.6054(19) . ?
P1G O3G 1.6090(16) . ?
O1G C1G 1.443(2) . ?
O21G C2G 1.418(3) . ?
O21G C4G 1.439(2) . ?
O22G C2G 1.428(2) . ?
O22G C5G 1.433(3) . ?
O3G C3G 1.443(3) . ?
C1G C2G 1.531(3) . ?
C1G H1G1 0.9900 . ?
C1G H1G2 0.9900 . ?
C2G C3G 1.527(4) . ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?
C4G H4G1 0.9800 . ?
C4G H4G2 0.9800 . ?
C4G H4G3 0.9800 . ?
C5G H5G1 0.9800 . ?
C5G H5G2 0.9800 . ?
C5G H5G3 0.9800 . ?
P1H O4H 1.4811(17) . ?
P1H O5H 1.4895(17) . ?
P1H O3H 1.6072(18) . ?
P1H O1H 1.6083(19) . ?
O1H C1H 1.442(3) . ?
O21H C2H 1.408(3) . ?
O21H C4H 1.440(2) . ?
O22H C2H 1.427(2) . ?
O22H C5H 1.434(3) . ?
O3H C3H 1.449(3) . ?
C1H C2H 1.518(3) . ?
C1H H1H1 0.9900 . ?
C1H H1H2 0.9900 . ?
C2H C3H 1.527(4) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H H4H1 0.9800 . ?
C4H H4H2 0.9800 . ?
C4H H4H3 0.9800 . ?
C5H H5H1 0.9800 . ?
C5H H5H2 0.9800 . ?
C5H H5H3 0.9800 . ?
P1I O5I 1.4855(18) . ?
P1I O4I 1.492(2) . ?
P1I O1I 1.5990(19) . ?
P1I O3I 1.6009(17) . ?
O1I C1I 1.445(2) . ?
O21I C2I 1.421(3) . ?
O21I C4I 1.433(2) . ?
O22I C2I 1.407(3) . ?
O22I C5I 1.422(3) . ?
O3I C3I 1.442(3) . ?
C1I C2I 1.527(3) . ?
C1I H1I1 0.9900 . ?
C1I H1I2 0.9900 . ?
C2I C3I 1.531(4) . ?
C3I H3I1 0.9900 . ?
C3I H3I2 0.9900 . ?
C4I H4I1 0.9800 . ?
C4I H4I2 0.9800 . ?
C4I H4I3 0.9800 . ?
C5I H5I1 0.9800 . ?
C5I H5I2 0.9800 . ?
C5I H5I3 0.9800 . ?
P10I O50I 1.485(3) . ?
P10I O40I 1.490(3) . ?
P10I O10I 1.601(3) . ?
P10I O30I 1.603(2) . ?
O10I C10I 1.445(3) . ?
O23I C20I 1.423(3) . ?
O23I C40I 1.434(3) . ?
O24I C20I 1.409(3) . ?
O24I C50I 1.423(3) . ?
O30I C30I 1.441(3) . ?
C10I C20I 1.524(3) . ?
C10I H10C 0.9900 . ?
C10I H10D 0.9900 . ?
C20I C30I 1.529(4) . ?
C30I H30C 0.9900 . ?
C30I H30D 0.9900 . ?
C40I H40D 0.9800 . ?
C40I H40E 0.9800 . ?
C40I H40F 0.9800 . ?
C50I H50D 0.9800 . ?
C50I H50E 0.9800 . ?
C50I H50F 0.9800 . ?
P1J O5J 1.4876(17) . ?
P1J O4J 1.4892(17) . ?
P1J O3J 1.6057(18) . ?
P1J O1J 1.6060(19) . ?
O1J C1J 1.434(3) . ?
O21J C2J 1.410(3) . ?
O21J C4J 1.440(2) . ?
O22J C2J 1.417(3) . ?
O22J C5J 1.437(3) . ?
O3J C3J 1.440(3) . ?
C1J C2J 1.528(3) . ?
C1J H1J1 0.9900 . ?
C1J H1J2 0.9900 . ?
C2J C3J 1.532(4) . ?
C3J H3J1 0.9900 . ?
C3J H3J2 0.9900 . ?
C4J H4J1 0.9800 . ?
C4J H4J2 0.9800 . ?
C4J H4J3 0.9800 . ?
C5J H5J1 0.9800 . ?
C5J H5J2 0.9800 . ?
C5J H5J3 0.9800 . ?
P1K O5K 1.4882(17) . ?
P1K O4K 1.4918(19) . ?
P1K O1K 1.6033(18) . ?
P1K O3K 1.6069(16) . ?
O1K C1K 1.447(2) . ?
O21K C2K 1.418(3) . ?
O21K C4K 1.441(2) . ?
O22K C2K 1.423(3) . ?
O22K C5K 1.428(3) . ?
O3K C3K 1.437(3) . ?
C1K C2K 1.527(3) . ?
C1K H1K1 0.9900 . ?
C1K H1K2 0.9900 . ?
C2K C3K 1.534(4) . ?
C3K H3K1 0.9900 . ?
C3K H3K2 0.9900 . ?
C4K H4K1 0.9800 . ?
C4K H4K2 0.9800 . ?
C4K H4K3 0.9800 . ?
C5K H5K1 0.9800 . ?
C5K H5K2 0.9800 . ?
C5K H5K3 0.9800 . ?
P1L O5L 1.4847(18) . ?
P1L O4L 1.4891(17) . ?
P1L O1L 1.6000(19) . ?
P1L O3L 1.6002(18) . ?
O1L C1L 1.412(3) . ?
O21L C2L 1.405(3) . ?
O21L C4L 1.446(3) . ?
O22L C2L 1.398(2) . ?
O22L C5L 1.430(3) . ?
O3L C3L 1.442(3) . ?
C1L C2L 1.540(3) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
C2L C3L 1.533(4) . ?
C3L H3L1 0.9900 . ?
C3L H3L2 0.9900 . ?
C4L H4L1 0.9800 . ?
C4L H4L2 0.9800 . ?
C4L H4L3 0.9800 . ?
C5L H5L1 0.9800 . ?
C5L H5L2 0.9800 . ?
C5L H5L3 0.9800 . ?
P10L O50L 1.484(3) . ?
P10L O40L 1.489(2) . ?
P10L O10L 1.600(3) . ?
P10L O30L 1.600(3) . ?
O10L C10L 1.409(3) . ?
O23L C20L 1.407(3) . ?
O23L C40L 1.446(3) . ?
O24L C20L 1.398(3) . ?
O24L C50L 1.430(3) . ?
O30L C30L 1.442(3) . ?
C10L C20L 1.537(3) . ?
C10L H10E 0.9900 . ?
C10L H10F 0.9900 . ?
C20L C30L 1.532(4) . ?
C30L H30E 0.9900 . ?
C30L H30F 0.9900 . ?
C40L H40G 0.9800 . ?
C40L H40H 0.9800 . ?
C40L H40I 0.9800 . ?
C50L H50G 0.9800 . ?
C50L H50H 0.9800 . ?
C50L H50I 0.9800 . ?
N1 H1N 0.9004 . ?
N1 H2N 0.9015 . ?
N1 H3N 0.8997 . ?
N1 H4N 0.9008 . ?
N2 H5N 0.9005 . ?
N2 H6N 0.9010 . ?
N2 H7N 0.9015 . ?
N2 H8N 0.9005 . ?
N3 H9N 0.9009 . ?
N3 H10N 0.9002 . ?
N3 H11N 0.9011 . ?
N3 H12N 0.9017 . ?
N4 H13N 0.9001 . ?
N4 H14N 0.9003 . ?
N4 H15N 0.9005 . ?
N4 H16N 0.9013 . ?
N5 H17N 0.9007 . ?
N5 H18N 0.8995 . ?
N5 H19N 0.9014 . ?
N5 H20N 0.8997 . ?
N6 H21N 0.8998 . ?
N6 H22N 0.9011 . ?
N6 H23N 0.9008 . ?
N6 H24N 0.8997 . ?
N7 H25N 0.8994 . ?
N7 H26N 0.9012 . ?
N7 H27N 0.9000 . ?
N7 H28N 0.9015 . ?
N8 H29N 0.9000 . ?
N8 H30N 0.9011 . ?
N8 H31N 0.9004 . ?
N8 H32N 0.8999 . ?
N9 H33N 0.9007 . ?
N9 H34N 0.9006 . ?
N9 H35N 0.8999 . ?
N9 H36N 0.9014 . ?
N10 H37N 0.8999 . ?
N10 H38N 0.9006 . ?
N10 H39N 0.9012 . ?
N10 H40N 0.8999 . ?
N11 H41N 0.9002 . ?
N11 H42N 0.9007 . ?
N11 H43N 0.9016 . ?
N11 H44N 0.9008 . ?
N12 H45N 0.9002 . ?
N12 H46N 0.9008 . ?
N12 H47N 0.9012 . ?
N12 H48N 0.9004 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O5A P1A O4A 118.36(11) . . ?
O5A P1A O1A 112.43(10) . . ?
O4A P1A O1A 106.24(10) . . ?
O5A P1A O3A 106.60(10) . . ?
O4A P1A O3A 111.44(9) . . ?
O1A P1A O3A 100.36(10) . . ?
C1A O1A P1A 113.98(13) . . ?
C2A O21A C4A 114.83(17) . . ?
C2A O22A C5A 114.12(17) . . ?
C3A O3A P1A 114.35(15) . . ?
O1A C1A C2A 109.69(16) . . ?
O1A C1A H1A1 109.7 . . ?
C2A C1A H1A1 109.7 . . ?
O1A C1A H1A2 109.7 . . ?
C2A C1A H1A2 109.7 . . ?
H1A1 C1A H1A2 108.2 . . ?
O21A C2A O22A 111.63(19) . . ?
O21A C2A C1A 107.79(18) . . ?
O22A C2A C1A 111.10(17) . . ?
O21A C2A C3A 111.50(18) . . ?
O22A C2A C3A 105.38(19) . . ?
C1A C2A C3A 109.5(2) . . ?
O3A C3A C2A 108.93(18) . . ?
O3A C3A H3A1 109.9 . . ?
C2A C3A H3A1 109.9 . . ?
O3A C3A H3A2 109.9 . . ?
C2A C3A H3A2 109.9 . . ?
H3A1 C3A H3A2 108.3 . . ?
O21A C4A H4A1 109.5 . . ?
O21A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
O21A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
O22A C5A H5A1 109.5 . . ?
O22A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
O22A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O5B P1B O4B 118.20(10) . . ?
O5B P1B O1B 112.23(10) . . ?
O4B P1B O1B 106.58(10) . . ?
O5B P1B O3B 106.18(9) . . ?
O4B P1B O3B 111.59(10) . . ?
O1B P1B O3B 100.72(9) . . ?
C1B O1B P1B 114.13(14) . . ?
C2B O21B C4B 114.09(18) . . ?
C2B O22B C5B 113.91(19) . . ?
C3B O3B P1B 114.97(15) . . ?
O1B C1B C2B 110.41(19) . . ?
O1B C1B H1B1 109.6 . . ?
C2B C1B H1B1 109.6 . . ?
O1B C1B H1B2 109.6 . . ?
C2B C1B H1B2 109.6 . . ?
H1B1 C1B H1B2 108.1 . . ?
O21B C2B O22B 111.79(19) . . ?
O21B C2B C3B 111.5(2) . . ?
O22B C2B C3B 105.9(2) . . ?
O21B C2B C1B 106.84(19) . . ?
O22B C2B C1B 111.18(19) . . ?
C3B C2B C1B 109.7(2) . . ?
O3B C3B C2B 109.73(19) . . ?
O3B C3B H3B1 109.7 . . ?
C2B C3B H3B1 109.7 . . ?
O3B C3B H3B2 109.7 . . ?
C2B C3B H3B2 109.7 . . ?
H3B1 C3B H3B2 108.2 . . ?
O21B C4B H4B1 109.5 . . ?
O21B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
O21B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
O22B C5B H5B1 109.5 . . ?
O22B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
O22B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
O4C P1C O5C 118.48(11) . . ?
O4C P1C O1C 106.17(10) . . ?
O5C P1C O1C 112.33(10) . . ?
O4C P1C O3C 111.46(9) . . ?
O5C P1C O3C 106.29(10) . . ?
O1C P1C O3C 100.73(10) . . ?
C1C O1C P1C 113.59(13) . . ?
C2C O21C C4C 114.20(17) . . ?
C2C O22C C5C 114.02(18) . . ?
C3C O3C P1C 114.64(15) . . ?
O1C C1C C2C 109.53(16) . . ?
O1C C1C H1C1 109.8 . . ?
C2C C1C H1C1 109.8 . . ?
O1C C1C H1C2 109.8 . . ?
C2C C1C H1C2 109.8 . . ?
H1C1 C1C H1C2 108.2 . . ?
O21C C2C O22C 112.03(19) . . ?
O21C C2C C3C 111.10(18) . . ?
O22C C2C C3C 105.71(19) . . ?
O21C C2C C1C 107.18(18) . . ?
O22C C2C C1C 111.11(17) . . ?
C3C C2C C1C 109.7(2) . . ?
O3C C3C C2C 109.34(18) . . ?
O3C C3C H3C1 109.8 . . ?
C2C C3C H3C1 109.8 . . ?
O3C C3C H3C2 109.8 . . ?
C2C C3C H3C2 109.8 . . ?
H3C1 C3C H3C2 108.3 . . ?
O21C C4C H4C1 109.5 . . ?
O21C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
O21C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
O22C C5C H5C1 109.5 . . ?
O22C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
O22C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
O5D P1D O4D 118.34(11) . . ?
O5D P1D O1D 111.86(10) . . ?
O4D P1D O1D 106.86(10) . . ?
O5D P1D O3D 106.92(9) . . ?
O4D P1D O3D 111.02(10) . . ?
O1D P1D O3D 100.40(10) . . ?
C1D O1D P1D 113.87(14) . . ?
C2D O21D C4D 114.89(18) . . ?
C2D O22D C5D 114.37(18) . . ?
C3D O3D P1D 114.25(15) . . ?
O1D C1D C2D 109.61(18) . . ?
O1D C1D H1D1 109.7 . . ?
C2D C1D H1D1 109.7 . . ?
O1D C1D H1D2 109.7 . . ?
C2D C1D H1D2 109.7 . . ?
H1D1 C1D H1D2 108.2 . . ?
O21D C2D O22D 111.69(19) . . ?
O21D C2D C1D 107.24(19) . . ?
O22D C2D C1D 110.94(18) . . ?
O21D C2D C3D 111.41(19) . . ?
O22D C2D C3D 106.10(19) . . ?
C1D C2D C3D 109.50(19) . . ?
O3D C3D C2D 109.47(18) . . ?
O3D C3D H3D1 109.8 . . ?
C2D C3D H3D1 109.8 . . ?
O3D C3D H3D2 109.8 . . ?
C2D C3D H3D2 109.8 . . ?
H3D1 C3D H3D2 108.2 . . ?
O21D C4D H4D1 109.5 . . ?
O21D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
O21D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 109.5 . . ?
O22D C5D H5D1 109.5 . . ?
O22D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
O22D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
O4E P1E O5E 118.35(11) . . ?
O4E P1E O1E 111.28(11) . . ?
O5E P1E O1E 106.70(11) . . ?
O4E P1E O3E 110.07(10) . . ?
O5E P1E O3E 107.06(10) . . ?
O1E P1E O3E 102.07(10) . . ?
C1E O1E P1E 117.21(13) . . ?
C2E O21E C4E 115.10(18) . . ?
C2E O22E C5E 115.99(17) . . ?
C3E O3E P1E 117.23(15) . . ?
O1E C1E C2E 111.56(17) . . ?
O1E C1E H1E1 109.3 . . ?
C2E C1E H1E1 109.3 . . ?
O1E C1E H1E2 109.3 . . ?
C2E C1E H1E2 109.3 . . ?
H1E1 C1E H1E2 108.0 . . ?
O22E C2E O21E 112.9(2) . . ?
O22E C2E C1E 114.19(17) . . ?
O21E C2E C1E 103.61(18) . . ?
O22E C2E C3E 104.68(19) . . ?
O21E C2E C3E 111.67(18) . . ?
C1E C2E C3E 110.0(2) . . ?
O3E C3E C2E 110.71(19) . . ?
O3E C3E H3E1 109.5 . . ?
C2E C3E H3E1 109.5 . . ?
O3E C3E H3E2 109.5 . . ?
C2E C3E H3E2 109.5 . . ?
H3E1 C3E H3E2 108.1 . . ?
O21E C4E H4E1 109.5 . . ?
O21E C4E H4E2 109.5 . . ?
H4E1 C4E H4E2 109.5 . . ?
O21E C4E H4E3 109.5 . . ?
H4E1 C4E H4E3 109.5 . . ?
H4E2 C4E H4E3 109.5 . . ?
O22E C5E H5E1 109.5 . . ?
O22E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
O22E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
O40E P10E O50E 118.8(3) . . ?
O40E P10E O10E 111.4(3) . . ?
O50E P10E O10E 106.7(3) . . ?
O40E P10E O30E 110.2(3) . . ?
O50E P10E O30E 107.0(3) . . ?
O10E P10E O30E 101.1(2) . . ?
C10E O10E P10E 116.2(3) . . ?
C20E O23E C40E 115.1(4) . . ?
C20E O24E C50E 116.1(4) . . ?
C30E O30E P10E 116.9(3) . . ?
O10E C10E C20E 111.8(3) . . ?
O10E C10E H10A 109.3 . . ?
C20E C10E H10A 109.3 . . ?
O10E C10E H10B 109.3 . . ?
C20E C10E H10B 109.3 . . ?
H10A C10E H10B 107.9 . . ?
O24E C20E O23E 112.6(3) . . ?
O24E C20E C10E 114.2(3) . . ?
O23E C20E C10E 103.5(3) . . ?
O24E C20E C30E 104.6(3) . . ?
O23E C20E C30E 111.5(3) . . ?
C10E C20E C30E 110.6(3) . . ?
O30E C30E C20E 111.5(3) . . ?
O30E C30E H30A 109.3 . . ?
C20E C30E H30A 109.3 . . ?
O30E C30E H30B 109.3 . . ?
C20E C30E H30B 109.3 . . ?
H30A C30E H30B 108.0 . . ?
O23E C40E H40A 109.5 . . ?
O23E C40E H40B 109.5 . . ?
H40A C40E H40B 109.5 . . ?
O23E C40E H40C 109.5 . . ?
H40A C40E H40C 109.5 . . ?
H40B C40E H40C 109.5 . . ?
O24E C50E H50A 109.5 . . ?
O24E C50E H50B 109.5 . . ?
H50A C50E H50B 109.5 . . ?
O24E C50E H50C 109.5 . . ?
H50A C50E H50C 109.5 . . ?
H50B C50E H50C 109.5 . . ?
O5F P1F O4F 118.88(11) . . ?
O5F P1F O3F 107.10(9) . . ?
O4F P1F O3F 109.86(9) . . ?
O5F P1F O1F 106.64(10) . . ?
O4F P1F O1F 110.75(10) . . ?
O3F P1F O1F 102.26(10) . . ?
C1F O1F P1F 117.59(13) . . ?
C2F O21F C4F 114.43(17) . . ?
C2F O22F C5F 116.31(18) . . ?
C3F O3F P1F 115.93(15) . . ?
O1F C1F C2F 111.94(18) . . ?
O1F C1F H1F1 109.2 . . ?
C2F C1F H1F1 109.2 . . ?
O1F C1F H1F2 109.2 . . ?
C2F C1F H1F2 109.2 . . ?
H1F1 C1F H1F2 107.9 . . ?
O22F C2F O21F 112.75(19) . . ?
O22F C2F C3F 105.80(19) . . ?
O21F C2F C3F 112.2(2) . . ?
O22F C2F C1F 113.92(18) . . ?
O21F C2F C1F 102.73(18) . . ?
C3F C2F C1F 109.6(2) . . ?
O3F C3F C2F 110.75(19) . . ?
O3F C3F H3F1 109.5 . . ?
C2F C3F H3F1 109.5 . . ?
O3F C3F H3F2 109.5 . . ?
C2F C3F H3F2 109.5 . . ?
H3F1 C3F H3F2 108.1 . . ?
O21F C4F H4F1 109.5 . . ?
O21F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
O21F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
O22F C5F H5F1 109.5 . . ?
O22F C5F H5F2 109.5 . . ?
H5F1 C5F H5F2 109.5 . . ?
O22F C5F H5F3 109.5 . . ?
H5F1 C5F H5F3 109.5 . . ?
H5F2 C5F H5F3 109.5 . . ?
O4G P1G O5G 118.47(10) . . ?
O4G P1G O1G 106.67(10) . . ?
O5G P1G O1G 112.01(10) . . ?
O4G P1G O3G 111.67(10) . . ?
O5G P1G O3G 106.32(9) . . ?
O1G P1G O3G 100.24(9) . . ?
C1G O1G P1G 114.11(13) . . ?
C2G O21G C4G 114.05(18) . . ?
C2G O22G C5G 114.01(17) . . ?
C3G O3G P1G 115.05(14) . . ?
O1G C1G C2G 110.13(18) . . ?
O1G C1G H1G1 109.6 . . ?
C2G C1G H1G1 109.6 . . ?
O1G C1G H1G2 109.6 . . ?
C2G C1G H1G2 109.6 . . ?
H1G1 C1G H1G2 108.1 . . ?
O21G C2G O22G 111.26(18) . . ?
O21G C2G C3G 111.88(19) . . ?
O22G C2G C3G 106.00(18) . . ?
O21G C2G C1G 107.50(18) . . ?
O22G C2G C1G 110.58(18) . . ?
C3G C2G C1G 109.66(19) . . ?
O3G C3G C2G 109.17(18) . . ?
O3G C3G H3G1 109.8 . . ?
C2G C3G H3G1 109.8 . . ?
O3G C3G H3G2 109.8 . . ?
C2G C3G H3G2 109.8 . . ?
H3G1 C3G H3G2 108.3 . . ?
O21G C4G H4G1 109.5 . . ?
O21G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
O21G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
O22G C5G H5G1 109.5 . . ?
O22G C5G H5G2 109.5 . . ?
H5G1 C5G H5G2 109.5 . . ?
O22G C5G H5G3 109.5 . . ?
H5G1 C5G H5G3 109.5 . . ?
H5G2 C5G H5G3 109.5 . . ?
O4H P1H O5H 118.42(11) . . ?
O4H P1H O3H 111.61(9) . . ?
O5H P1H O3H 106.45(10) . . ?
O4H P1H O1H 107.02(10) . . ?
O5H P1H O1H 111.72(10) . . ?
O3H P1H O1H 100.15(10) . . ?
C1H O1H P1H 114.09(14) . . ?
C2H O21H C4H 114.33(17) . . ?
C2H O22H C5H 113.58(17) . . ?
C3H O3H P1H 115.20(14) . . ?
O1H C1H C2H 111.00(17) . . ?
O1H C1H H1H1 109.4 . . ?
C2H C1H H1H1 109.4 . . ?
O1H C1H H1H2 109.4 . . ?
C2H C1H H1H2 109.4 . . ?
H1H1 C1H H1H2 108.0 . . ?
O21H C2H O22H 111.47(19) . . ?
O21H C2H C1H 107.96(18) . . ?
O22H C2H C1H 110.38(17) . . ?
O21H C2H C3H 111.85(18) . . ?
O22H C2H C3H 105.67(18) . . ?
C1H C2H C3H 109.5(2) . . ?
O3H C3H C2H 109.23(18) . . ?
O3H C3H H3H1 109.8 . . ?
C2H C3H H3H1 109.8 . . ?
O3H C3H H3H2 109.8 . . ?
C2H C3H H3H2 109.8 . . ?
H3H1 C3H H3H2 108.3 . . ?
O21H C4H H4H1 109.5 . . ?
O21H C4H H4H2 109.5 . . ?
H4H1 C4H H4H2 109.5 . . ?
O21H C4H H4H3 109.5 . . ?
H4H1 C4H H4H3 109.5 . . ?
H4H2 C4H H4H3 109.5 . . ?
O22H C5H H5H1 109.5 . . ?
O22H C5H H5H2 109.5 . . ?
H5H1 C5H H5H2 109.5 . . ?
O22H C5H H5H3 109.5 . . ?
H5H1 C5H H5H3 109.5 . . ?
H5H2 C5H H5H3 109.5 . . ?
O5I P1I O4I 118.82(11) . . ?
O5I P1I O1I 106.73(11) . . ?
O4I P1I O1I 110.04(12) . . ?
O5I P1I O3I 107.71(11) . . ?
O4I P1I O3I 110.07(10) . . ?
O1I P1I O3I 102.12(10) . . ?
C1I O1I P1I 117.23(14) . . ?
C2I O21I C4I 114.91(18) . . ?
C2I O22I C5I 116.05(19) . . ?
C3I O3I P1I 117.02(15) . . ?
O1I C1I C2I 110.56(18) . . ?
O1I C1I H1I1 109.5 . . ?
C2I C1I H1I1 109.5 . . ?
O1I C1I H1I2 109.5 . . ?
C2I C1I H1I2 109.5 . . ?
H1I1 C1I H1I2 108.1 . . ?
O22I C2I O21I 113.1(2) . . ?
O22I C2I C1I 114.24(19) . . ?
O21I C2I C1I 103.36(19) . . ?
O22I C2I C3I 104.7(2) . . ?
O21I C2I C3I 111.66(19) . . ?
C1I C2I C3I 110.0(2) . . ?
O3I C3I C2I 109.92(19) . . ?
O3I C3I H3I1 109.7 . . ?
C2I C3I H3I1 109.7 . . ?
O3I C3I H3I2 109.7 . . ?
C2I C3I H3I2 109.7 . . ?
H3I1 C3I H3I2 108.2 . . ?
O21I C4I H4I1 109.5 . . ?
O21I C4I H4I2 109.5 . . ?
H4I1 C4I H4I2 109.5 . . ?
O21I C4I H4I3 109.5 . . ?
H4I1 C4I H4I3 109.5 . . ?
H4I2 C4I H4I3 109.5 . . ?
O22I C5I H5I1 109.5 . . ?
O22I C5I H5I2 109.5 . . ?
H5I1 C5I H5I2 109.5 . . ?
O22I C5I H5I3 109.5 . . ?
H5I1 C5I H5I3 109.5 . . ?
H5I2 C5I H5I3 109.5 . . ?
O50I P10I O40I 119.2(3) . . ?
O50I P10I O10I 106.9(3) . . ?
O40I P10I O10I 110.2(3) . . ?
O50I P10I O30I 107.6(3) . . ?
O40I P10I O30I 110.2(3) . . ?
O10I P10I O30I 101.2(2) . . ?
C10I O10I P10I 116.7(3) . . ?
C20I O23I C40I 114.7(4) . . ?
C20I O24I C50I 115.6(4) . . ?
C30I O30I P10I 116.7(3) . . ?
O10I C10I C20I 111.4(3) . . ?
O10I C10I H10C 109.3 . . ?
C20I C10I H10C 109.3 . . ?
O10I C10I H10D 109.3 . . ?
C20I C10I H10D 109.3 . . ?
H10C C10I H10D 108.0 . . ?
O24I C20I O23I 112.3(3) . . ?
O24I C20I C10I 114.1(3) . . ?
O23I C20I C10I 103.4(3) . . ?
O24I C20I C30I 104.8(3) . . ?
O23I C20I C30I 111.4(3) . . ?
C10I C20I C30I 111.1(3) . . ?
O30I C30I C20I 110.9(3) . . ?
O30I C30I H30C 109.5 . . ?
C20I C30I H30C 109.5 . . ?
O30I C30I H30D 109.5 . . ?
C20I C30I H30D 109.5 . . ?
H30C C30I H30D 108.0 . . ?
O23I C40I H40D 109.5 . . ?
O23I C40I H40E 109.5 . . ?
H40D C40I H40E 109.5 . . ?
O23I C40I H40F 109.5 . . ?
H40D C40I H40F 109.5 . . ?
H40E C40I H40F 109.5 . . ?
O24I C50I H50D 109.5 . . ?
O24I C50I H50E 109.5 . . ?
H50D C50I H50E 109.5 . . ?
O24I C50I H50F 109.5 . . ?
H50D C50I H50F 109.5 . . ?
H50E C50I H50F 109.5 . . ?
O5J P1J O4J 118.38(11) . . ?
O5J P1J O3J 106.85(10) . . ?
O4J P1J O3J 111.45(9) . . ?
O5J P1J O1J 111.90(10) . . ?
O4J P1J O1J 106.36(10) . . ?
O3J P1J O1J 100.49(10) . . ?
C1J O1J P1J 114.34(14) . . ?
C2J O21J C4J 114.69(18) . . ?
C2J O22J C5J 114.55(18) . . ?
C3J O3J P1J 114.61(14) . . ?
O1J C1J C2J 110.02(17) . . ?
O1J C1J H1J1 109.7 . . ?
C2J C1J H1J1 109.7 . . ?
O1J C1J H1J2 109.7 . . ?
C2J C1J H1J2 109.7 . . ?
H1J1 C1J H1J2 108.2 . . ?
O21J C2J O22J 111.2(2) . . ?
O21J C2J C1J 106.78(19) . . ?
O22J C2J C1J 111.56(17) . . ?
O21J C2J C3J 112.17(18) . . ?
O22J C2J C3J 105.60(19) . . ?
C1J C2J C3J 109.6(2) . . ?
O3J C3J C2J 109.41(18) . . ?
O3J C3J H3J1 109.8 . . ?
C2J C3J H3J1 109.8 . . ?
O3J C3J H3J2 109.8 . . ?
C2J C3J H3J2 109.8 . . ?
H3J1 C3J H3J2 108.2 . . ?
O21J C4J H4J1 109.5 . . ?
O21J C4J H4J2 109.5 . . ?
H4J1 C4J H4J2 109.5 . . ?
O21J C4J H4J3 109.5 . . ?
H4J1 C4J H4J3 109.5 . . ?
H4J2 C4J H4J3 109.5 . . ?
O22J C5J H5J1 109.5 . . ?
O22J C5J H5J2 109.5 . . ?
H5J1 C5J H5J2 109.5 . . ?
O22J C5J H5J3 109.5 . . ?
H5J1 C5J H5J3 109.5 . . ?
H5J2 C5J H5J3 109.5 . . ?
O5K P1K O4K 118.43(11) . . ?
O5K P1K O1K 112.00(10) . . ?
O4K P1K O1K 106.11(10) . . ?
O5K P1K O3K 106.93(9) . . ?
O4K P1K O3K 111.49(9) . . ?
O1K P1K O3K 100.46(10) . . ?
C1K O1K P1K 113.93(13) . . ?
C2K O21K C4K 114.34(18) . . ?
C2K O22K C5K 114.59(18) . . ?
C3K O3K P1K 114.61(15) . . ?
O1K C1K C2K 109.20(17) . . ?
O1K C1K H1K1 109.8 . . ?
C2K C1K H1K1 109.8 . . ?
O1K C1K H1K2 109.8 . . ?
C2K C1K H1K2 109.8 . . ?
H1K1 C1K H1K2 108.3 . . ?
O21K C2K O22K 111.13(19) . . ?
O21K C2K C1K 106.94(19) . . ?
O22K C2K C1K 111.69(18) . . ?
O21K C2K C3K 111.79(19) . . ?
O22K C2K C3K 105.42(19) . . ?
C1K C2K C3K 109.95(19) . . ?
O3K C3K C2K 109.07(18) . . ?
O3K C3K H3K1 109.9 . . ?
C2K C3K H3K1 109.9 . . ?
O3K C3K H3K2 109.9 . . ?
C2K C3K H3K2 109.9 . . ?
H3K1 C3K H3K2 108.3 . . ?
O21K C4K H4K1 109.5 . . ?
O21K C4K H4K2 109.5 . . ?
H4K1 C4K H4K2 109.5 . . ?
O21K C4K H4K3 109.5 . . ?
H4K1 C4K H4K3 109.5 . . ?
H4K2 C4K H4K3 109.5 . . ?
O22K C5K H5K1 109.5 . . ?
O22K C5K H5K2 109.5 . . ?
H5K1 C5K H5K2 109.5 . . ?
O22K C5K H5K3 109.5 . . ?
H5K1 C5K H5K3 109.5 . . ?
H5K2 C5K H5K3 109.5 . . ?
O5L P1L O4L 118.70(12) . . ?
O5L P1L O1L 106.23(10) . . ?
O4L P1L O1L 110.96(11) . . ?
O5L P1L O3L 107.78(10) . . ?
O4L P1L O3L 109.92(10) . . ?
O1L P1L O3L 101.87(10) . . ?
C1L O1L P1L 118.70(13) . . ?
C2L O21L C4L 114.74(18) . . ?
C2L O22L C5L 115.94(18) . . ?
C3L O3L P1L 117.21(15) . . ?
O1L C1L C2L 111.61(18) . . ?
O1L C1L H1L1 109.3 . . ?
C2L C1L H1L1 109.3 . . ?
O1L C1L H1L2 109.3 . . ?
C2L C1L H1L2 109.3 . . ?
H1L1 C1L H1L2 108.0 . . ?
O22L C2L O21L 113.2(2) . . ?
O22L C2L C3L 104.62(19) . . ?
O21L C2L C3L 112.67(18) . . ?
O22L C2L C1L 115.00(18) . . ?
O21L C2L C1L 102.42(18) . . ?
C3L C2L C1L 109.1(2) . . ?
O3L C3L C2L 110.33(18) . . ?
O3L C3L H3L1 109.6 . . ?
C2L C3L H3L1 109.6 . . ?
O3L C3L H3L2 109.6 . . ?
C2L C3L H3L2 109.6 . . ?
H3L1 C3L H3L2 108.1 . . ?
O21L C4L H4L1 109.5 . . ?
O21L C4L H4L2 109.5 . . ?
H4L1 C4L H4L2 109.5 . . ?
O21L C4L H4L3 109.5 . . ?
H4L1 C4L H4L3 109.5 . . ?
H4L2 C4L H4L3 109.5 . . ?
O22L C5L H5L1 109.5 . . ?
O22L C5L H5L2 109.5 . . ?
H5L1 C5L H5L2 109.5 . . ?
O22L C5L H5L3 109.5 . . ?
H5L1 C5L H5L3 109.5 . . ?
H5L2 C5L H5L3 109.5 . . ?
O50L P10L O40L 118.7(3) . . ?
O50L P10L O10L 106.2(3) . . ?
O40L P10L O10L 111.0(3) . . ?
O50L P10L O30L 108.0(3) . . ?
O40L P10L O30L 109.9(3) . . ?
O10L P10L O30L 101.6(2) . . ?
C10L O10L P10L 119.0(4) . . ?
C20L O23L C40L 114.7(4) . . ?
C20L O24L C50L 116.2(4) . . ?
C30L O30L P10L 116.8(3) . . ?
O10L C10L C20L 112.9(4) . . ?
O10L C10L H10E 109.0 . . ?
C20L C10L H10E 109.0 . . ?
O10L C10L H10F 109.0 . . ?
C20L C10L H10F 109.0 . . ?
H10E C10L H10F 107.8 . . ?
O24L C20L O23L 112.9(3) . . ?
O24L C20L C30L 104.6(3) . . ?
O23L C20L C30L 112.3(3) . . ?
O24L C20L C10L 115.6(3) . . ?
O23L C20L C10L 102.1(3) . . ?
C30L C20L C10L 109.6(3) . . ?
O30L C30L C20L 110.6(3) . . ?
O30L C30L H30E 109.5 . . ?
C20L C30L H30E 109.5 . . ?
O30L C30L H30F 109.5 . . ?
C20L C30L H30F 109.5 . . ?
H30E C30L H30F 108.1 . . ?
O23L C40L H40G 109.5 . . ?
O23L C40L H40H 109.5 . . ?
H40G C40L H40H 109.5 . . ?
O23L C40L H40I 109.5 . . ?
H40G C40L H40I 109.5 . . ?
H40H C40L H40I 109.5 . . ?
O24L C50L H50G 109.5 . . ?
O24L C50L H50H 109.5 . . ?
H50G C50L H50H 109.5 . . ?
O24L C50L H50I 109.5 . . ?
H50G C50L H50I 109.5 . . ?
H50H C50L H50I 109.5 . . ?
H1N N1 H2N 110.2 . . ?
H1N N1 H3N 106.7 . . ?
H2N N1 H3N 114.3 . . ?
H1N N1 H4N 106.2 . . ?
H2N N1 H4N 114.7 . . ?
H3N N1 H4N 103.9 . . ?
H5N N2 H6N 104.4 . . ?
H5N N2 H7N 103.0 . . ?
H6N N2 H7N 112.0 . . ?
H5N N2 H8N 118.7 . . ?
H6N N2 H8N 105.7 . . ?
H7N N2 H8N 112.8 . . ?
H9N N3 H10N 107.3 . . ?
H9N N3 H11N 108.1 . . ?
H10N N3 H11N 104.2 . . ?
H9N N3 H12N 112.9 . . ?
H10N N3 H12N 114.7 . . ?
H11N N3 H12N 109.0 . . ?
H13N N4 H14N 112.2 . . ?
H13N N4 H15N 105.4 . . ?
H14N N4 H15N 105.4 . . ?
H13N N4 H16N 112.2 . . ?
H14N N4 H16N 103.5 . . ?
H15N N4 H16N 118.1 . . ?
H17N N5 H18N 108.6 . . ?
H17N N5 H19N 109.9 . . ?
H18N N5 H19N 110.1 . . ?
H17N N5 H20N 109.1 . . ?
H18N N5 H20N 107.0 . . ?
H19N N5 H20N 112.1 . . ?
H21N N6 H22N 104.5 . . ?
H21N N6 H23N 102.0 . . ?
H22N N6 H23N 116.5 . . ?
H21N N6 H24N 118.7 . . ?
H22N N6 H24N 110.3 . . ?
H23N N6 H24N 105.2 . . ?
H25N N7 H26N 105.9 . . ?
H25N N7 H27N 114.4 . . ?
H26N N7 H27N 108.9 . . ?
H25N N7 H28N 108.4 . . ?
H26N N7 H28N 112.9 . . ?
H27N N7 H28N 106.6 . . ?
H29N N8 H30N 112.7 . . ?
H29N N8 H31N 106.9 . . ?
H30N N8 H31N 111.5 . . ?
H29N N8 H32N 107.8 . . ?
H30N N8 H32N 109.3 . . ?
H31N N8 H32N 108.4 . . ?
H33N N9 H34N 110.4 . . ?
H33N N9 H35N 109.8 . . ?
H34N N9 H35N 104.3 . . ?
H33N N9 H36N 106.3 . . ?
H34N N9 H36N 113.5 . . ?
H35N N9 H36N 112.7 . . ?
H37N N10 H38N 104.0 . . ?
H37N N10 H39N 114.6 . . ?
H38N N10 H39N 112.6 . . ?
H37N N10 H40N 105.7 . . ?
H38N N10 H40N 111.9 . . ?
H39N N10 H40N 107.8 . . ?
H41N N11 H42N 111.4 . . ?
H41N N11 H43N 108.2 . . ?
H42N N11 H43N 108.3 . . ?
H41N N11 H44N 106.2 . . ?
H42N N11 H44N 109.5 . . ?
H43N N11 H44N 113.3 . . ?
H45N N12 H46N 106.2 . . ?
H45N N12 H47N 113.3 . . ?
H46N N12 H47N 115.0 . . ?
H45N N12 H48N 102.3 . . ?
H46N N12 H48N 111.7 . . ?
H47N N12 H48N 107.6 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O5A P1A O1A C1A 77.31(16) . . . . ?
O4A P1A O1A C1A -151.74(13) . . . . ?
O3A P1A O1A C1A -35.62(15) . . . . ?
O5A P1A O3A C3A -151.84(16) . . . . ?
O4A P1A O3A C3A 77.65(18) . . . . ?
O1A P1A O3A C3A -34.51(16) . . . . ?
P1A O1A C1A C2A 72.02(19) . . . . ?
C4A O21A C2A O22A 64.1(2) . . . . ?
C4A O21A C2A C1A -173.60(18) . . . . ?
C4A O21A C2A C3A -53.4(2) . . . . ?
C5A O22A C2A O21A 59.4(2) . . . . ?
C5A O22A C2A C1A -61.0(2) . . . . ?
C5A O22A C2A C3A -179.46(18) . . . . ?
O1A C1A C2A O21A 89.0(2) . . . . ?
O1A C1A C2A O22A -148.37(18) . . . . ?
O1A C1A C2A C3A -32.4(2) . . . . ?
P1A O3A C3A C2A 72.0(2) . . . . ?
O21A C2A C3A O3A -153.16(17) . . . . ?
O22A C2A C3A O3A 85.6(2) . . . . ?
C1A C2A C3A O3A -34.0(2) . . . . ?
O5B P1B O1B C1B -74.97(16) . . . . ?
O4B P1B O1B C1B 154.17(14) . . . . ?
O3B P1B O1B C1B 37.61(16) . . . . ?
O5B P1B O3B C3B 148.13(17) . . . . ?
O4B P1B O3B C3B -81.78(19) . . . . ?
O1B P1B O3B C3B 31.00(18) . . . . ?
P1B O1B C1B C2B -71.2(2) . . . . ?
C4B O21B C2B O22B -59.5(3) . . . . ?
C4B O21B C2B C3B 58.9(3) . . . . ?
C4B O21B C2B C1B 178.66(19) . . . . ?
C5B O22B C2B O21B -56.7(3) . . . . ?
C5B O22B C2B C3B -178.29(18) . . . . ?
C5B O22B C2B C1B 62.7(3) . . . . ?
O1B C1B C2B O21B -90.9(2) . . . . ?
O1B C1B C2B O22B 146.8(2) . . . . ?
O1B C1B C2B C3B 30.1(3) . . . . ?
P1B O3B C3B C2B -69.9(2) . . . . ?
O21B C2B C3B O3B 153.47(17) . . . . ?
O22B C2B C3B O3B -84.7(2) . . . . ?
C1B C2B C3B O3B 35.3(3) . . . . ?
O4C P1C O1C C1C -154.18(13) . . . . ?
O5C P1C O1C C1C 74.83(15) . . . . ?
O3C P1C O1C C1C -37.91(14) . . . . ?
O4C P1C O3C C3C 80.53(18) . . . . ?
O5C P1C O3C C3C -149.03(16) . . . . ?
O1C P1C O3C C3C -31.75(16) . . . . ?
P1C O1C C1C C2C 72.06(19) . . . . ?
C4C O21C C2C O22C 59.6(2) . . . . ?
C4C O21C C2C C3C -58.4(2) . . . . ?
C4C O21C C2C C1C -178.29(18) . . . . ?
C5C O22C C2C O21C 57.3(2) . . . . ?
C5C O22C C2C C3C 178.44(19) . . . . ?
C5C O22C C2C C1C -62.6(2) . . . . ?
O1C C1C C2C O21C 89.8(2) . . . . ?
O1C C1C C2C O22C -147.47(18) . . . . ?
O1C C1C C2C C3C -30.9(2) . . . . ?
P1C O3C C3C C2C 70.8(2) . . . . ?
O21C C2C C3C O3C -153.58(17) . . . . ?
O22C C2C C3C O3C 84.7(2) . . . . ?
C1C C2C C3C O3C -35.2(2) . . . . ?
O5D P1D O1D C1D -75.85(15) . . . . ?
O4D P1D O1D C1D 153.15(13) . . . . ?
O3D P1D O1D C1D 37.26(15) . . . . ?
O5D P1D O3D C3D 149.19(17) . . . . ?
O4D P1D O3D C3D -80.38(19) . . . . ?
O1D P1D O3D C3D 32.35(18) . . . . ?
P1D O1D C1D C2D -72.4(2) . . . . ?
C4D O21D C2D O22D -65.0(3) . . . . ?
C4D O21D C2D C1D 173.27(18) . . . . ?
C4D O21D C2D C3D 53.5(2) . . . . ?
C5D O22D C2D O21D -59.5(2) . . . . ?
C5D O22D C2D C1D 60.0(2) . . . . ?
C5D O22D C2D C3D 178.87(17) . . . . ?
O1D C1D C2D O21D -89.7(2) . . . . ?
O1D C1D C2D O22D 148.10(19) . . . . ?
O1D C1D C2D C3D 31.3(2) . . . . ?
P1D O3D C3D C2D -71.3(2) . . . . ?
O21D C2D C3D O3D 153.51(17) . . . . ?
O22D C2D C3D O3D -84.7(2) . . . . ?
C1D C2D C3D O3D 35.1(2) . . . . ?
O4E P1E O1E C1E -67.24(18) . . . . ?
O5E P1E O1E C1E 162.30(15) . . . . ?
O3E P1E O1E C1E 50.14(16) . . . . ?
O4E P1E O3E C3E 67.1(2) . . . . ?
O5E P1E O3E C3E -163.08(18) . . . . ?
O1E P1E O3E C3E -51.19(18) . . . . ?
P1E O1E C1E C2E -56.9(2) . . . . ?
C5E O22E C2E O21E 54.4(2) . . . . ?
C5E O22E C2E C1E -63.7(3) . . . . ?
C5E O22E C2E C3E 176.04(18) . . . . ?
C4E O21E C2E O22E 55.7(3) . . . . ?
C4E O21E C2E C1E 179.73(19) . . . . ?
C4E O21E C2E C3E -62.0(3) . . . . ?
O1E C1E C2E O22E -61.2(3) . . . . ?
O1E C1E C2E O21E 175.60(17) . . . . ?
O1E C1E C2E C3E 56.1(2) . . . . ?
P1E O3E C3E C2E 58.3(2) . . . . ?
O22E C2E C3E O3E 66.5(2) . . . . ?
O21E C2E C3E O3E -171.05(19) . . . . ?
C1E C2E C3E O3E -56.6(2) . . . . ?
O40E P10E O10E C10E -148.8(9) . . . . ?
O50E P10E O10E C10E 80.0(9) . . . . ?
O30E P10E O10E C10E -31.6(9) . . . . ?
O40E P10E O30E C30E 84.8(9) . . . . ?
O50E P10E O30E C30E -144.7(9) . . . . ?
O10E P10E O30E C30E -33.2(9) . . . . ?
P10E O10E C10E C20E 66.7(7) . . . . ?
C50E O24E C20E O23E 55.0(18) . . . . ?
C50E O24E C20E C10E -62.7(18) . . . . ?
C50E O24E C20E C30E 176.2(17) . . . . ?
C40E O23E C20E O24E 60.9(19) . . . . ?
C40E O23E C20E C10E -175.2(18) . . . . ?
C40E O23E C20E C30E -56.3(18) . . . . ?
O10E C10E C20E O24E -150.0(9) . . . . ?
O10E C10E C20E O23E 87.3(9) . . . . ?
O10E C10E C20E C30E -32.2(8) . . . . ?
P10E O30E C30E C20E 66.0(7) . . . . ?
O24E C20E C30E O30E 94.3(8) . . . . ?
O23E C20E C30E O30E -143.8(8) . . . . ?
C10E C20E C30E O30E -29.2(8) . . . . ?
O5F P1F O1F C1F -162.89(14) . . . . ?
O4F P1F O1F C1F 66.40(16) . . . . ?
O3F P1F O1F C1F -50.62(16) . . . . ?
O5F P1F O3F C3F 163.99(17) . . . . ?
O4F P1F O3F C3F -65.6(2) . . . . ?
O1F P1F O3F C3F 52.06(18) . . . . ?
P1F O1F C1F C2F 56.0(2) . . . . ?
C5F O22F C2F O21F -54.5(2) . . . . ?
C5F O22F C2F C3F -177.42(17) . . . . ?
C5F O22F C2F C1F 62.1(2) . . . . ?
C4F O21F C2F O22F -56.7(3) . . . . ?
C4F O21F C2F C3F 62.7(3) . . . . ?
C4F O21F C2F C1F -179.70(18) . . . . ?
O1F C1F C2F O22F 62.9(3) . . . . ?
O1F C1F C2F O21F -174.81(18) . . . . ?
O1F C1F C2F C3F -55.4(2) . . . . ?
P1F O3F C3F C2F -59.9(2) . . . . ?
O22F C2F C3F O3F -66.2(2) . . . . ?
O21F C2F C3F O3F 170.50(17) . . . . ?
C1F C2F C3F O3F 57.1(2) . . . . ?
O4G P1G O1G C1G -151.85(13) . . . . ?
O5G P1G O1G C1G 77.02(15) . . . . ?
O3G P1G O1G C1G -35.38(15) . . . . ?
O4G P1G O3G C3G 78.68(19) . . . . ?
O5G P1G O3G C3G -150.72(17) . . . . ?
O1G P1G O3G C3G -33.99(18) . . . . ?
P1G O1G C1G C2G 71.35(19) . . . . ?
C4G O21G C2G O22G 59.4(3) . . . . ?
C4G O21G C2G C3G -58.9(2) . . . . ?
C4G O21G C2G C1G -179.37(18) . . . . ?
C5G O22G C2G O21G 55.5(2) . . . . ?
C5G O22G C2G C3G 177.37(16) . . . . ?
C5G O22G C2G C1G -63.8(2) . . . . ?
O1G C1G C2G O21G 89.8(2) . . . . ?
O1G C1G C2G O22G -148.55(18) . . . . ?
O1G C1G C2G C3G -32.0(2) . . . . ?
P1G O3G C3G C2G 71.4(2) . . . . ?
O21G C2G C3G O3G -152.83(17) . . . . ?
O22G C2G C3G O3G 85.7(2) . . . . ?
C1G C2G C3G O3G -33.6(2) . . . . ?
O4H P1H O1H C1H 150.76(14) . . . . ?
O5H P1H O1H C1H -78.12(16) . . . . ?
O3H P1H O1H C1H 34.27(15) . . . . ?
O4H P1H O3H C3H -78.67(18) . . . . ?
O5H P1H O3H C3H 150.74(16) . . . . ?
O1H P1H O3H C3H 34.33(17) . . . . ?
P1H O1H C1H C2H -71.0(2) . . . . ?
C4H O21H C2H O22H -59.0(2) . . . . ?
C4H O21H C2H C1H 179.65(18) . . . . ?
C4H O21H C2H C3H 59.1(2) . . . . ?
C5H O22H C2H O21H -55.2(2) . . . . ?
C5H O22H C2H C1H 64.8(2) . . . . ?
C5H O22H C2H C3H -176.92(19) . . . . ?
O1H C1H C2H O21H -89.6(2) . . . . ?
O1H C1H C2H O22H 148.30(18) . . . . ?
O1H C1H C2H C3H 32.4(2) . . . . ?
P1H O3H C3H C2H -71.2(2) . . . . ?
O21H C2H C3H O3H 152.78(17) . . . . ?
O22H C2H C3H O3H -85.8(2) . . . . ?
C1H C2H C3H O3H 33.1(2) . . . . ?
O5I P1I O1I C1I 163.79(15) . . . . ?
O4I P1I O1I C1I -66.01(17) . . . . ?
O3I P1I O1I C1I 50.87(17) . . . . ?
O5I P1I O3I C3I -164.12(19) . . . . ?
O4I P1I O3I C3I 64.9(2) . . . . ?
O1I P1I O3I C3I -51.9(2) . . . . ?
P1I O1I C1I C2I -57.5(2) . . . . ?
C5I O22I C2I O21I 55.9(2) . . . . ?
C5I O22I C2I C1I -62.0(3) . . . . ?
C5I O22I C2I C3I 177.65(17) . . . . ?
C4I O21I C2I O22I 53.8(3) . . . . ?
C4I O21I C2I C1I 177.8(2) . . . . ?
C4I O21I C2I C3I -63.9(3) . . . . ?
O1I C1I C2I O22I -60.2(3) . . . . ?
O1I C1I C2I O21I 176.48(19) . . . . ?
O1I C1I C2I C3I 57.1(2) . . . . ?
P1I O3I C3I C2I 59.2(2) . . . . ?
O22I C2I C3I O3I 65.3(2) . . . . ?
O21I C2I C3I O3I -172.03(19) . . . . ?
C1I C2I C3I O3I -57.9(3) . . . . ?
O50I P10I O10I C10I 79.4(7) . . . . ?
O40I P10I O10I C10I -149.6(7) . . . . ?
O30I P10I O10I C10I -33.0(7) . . . . ?
O50I P10I O30I C30I -144.2(7) . . . . ?
O40I P10I O30I C30I 84.4(8) . . . . ?
O10I P10I O30I C30I -32.2(7) . . . . ?
P10I O10I C10I C20I 65.9(6) . . . . ?
C50I O24I C20I O23I 60.1(12) . . . . ?
C50I O24I C20I C10I -57.2(11) . . . . ?
C50I O24I C20I C30I -178.8(11) . . . . ?
C40I O23I C20I O24I 59.9(14) . . . . ?
C40I O23I C20I C10I -176.6(14) . . . . ?
C40I O23I C20I C30I -57.3(14) . . . . ?
O10I C10I C20I O24I -147.3(7) . . . . ?
O10I C10I C20I O23I 90.3(7) . . . . ?
O10I C10I C20I C30I -29.2(7) . . . . ?
P10I O30I C30I C20I 66.8(7) . . . . ?
O24I C20I C30I O30I 91.8(7) . . . . ?
O23I C20I C30I O30I -146.6(7) . . . . ?
C10I C20I C30I O30I -31.9(7) . . . . ?
O5J P1J O1J C1J -78.25(16) . . . . ?
O4J P1J O1J C1J 151.07(14) . . . . ?
O3J P1J O1J C1J 34.84(15) . . . . ?
O5J P1J O3J C3J 151.44(16) . . . . ?
O4J P1J O3J C3J -77.82(18) . . . . ?
O1J P1J O3J C3J 34.54(16) . . . . ?
P1J O1J C1J C2J -71.3(2) . . . . ?
C4J O21J C2J O22J -67.3(2) . . . . ?
C4J O21J C2J C1J 170.78(18) . . . . ?
C4J O21J C2J C3J 50.7(3) . . . . ?
C5J O22J C2J O21J -59.6(2) . . . . ?
C5J O22J C2J C1J 59.5(3) . . . . ?
C5J O22J C2J C3J 178.51(18) . . . . ?
O1J C1J C2J O21J -89.0(2) . . . . ?
O1J C1J C2J O22J 149.31(19) . . . . ?
O1J C1J C2J C3J 32.7(2) . . . . ?
P1J O3J C3J C2J -71.1(2) . . . . ?
O21J C2J C3J O3J 151.54(18) . . . . ?
O22J C2J C3J O3J -87.2(2) . . . . ?
C1J C2J C3J O3J 33.1(2) . . . . ?
O5K P1K O1K C1K 77.44(15) . . . . ?
O4K P1K O1K C1K -151.94(13) . . . . ?
O3K P1K O1K C1K -35.76(15) . . . . ?
O5K P1K O3K C3K -151.33(17) . . . . ?
O4K P1K O3K C3K 77.78(19) . . . . ?
O1K P1K O3K C3K -34.30(18) . . . . ?
P1K O1K C1K C2K 72.04(19) . . . . ?
C4K O21K C2K O22K 66.9(3) . . . . ?
C4K O21K C2K C1K -170.95(18) . . . . ?
C4K O21K C2K C3K -50.6(2) . . . . ?
C5K O22K C2K O21K 59.7(2) . . . . ?
C5K O22K C2K C1K -59.6(3) . . . . ?
C5K O22K C2K C3K -179.00(17) . . . . ?
O1K C1K C2K O21K 88.7(2) . . . . ?
O1K C1K C2K O22K -149.57(19) . . . . ?
O1K C1K C2K C3K -32.9(2) . . . . ?
P1K O3K C3K C2K 71.4(2) . . . . ?
O21K C2K C3K O3K -151.78(17) . . . . ?
O22K C2K C3K O3K 87.4(2) . . . . ?
C1K C2K C3K O3K -33.2(2) . . . . ?
O5L P1L O1L C1L -162.08(16) . . . . ?
O4L P1L O1L C1L 67.60(18) . . . . ?
O3L P1L O1L C1L -49.36(17) . . . . ?
O5L P1L O3L C3L 162.19(16) . . . . ?
O4L P1L O3L C3L -67.1(2) . . . . ?
O1L P1L O3L C3L 50.64(18) . . . . ?
P1L O1L C1L C2L 56.2(2) . . . . ?
C5L O22L C2L O21L -55.0(2) . . . . ?
C5L O22L C2L C3L -178.07(18) . . . . ?
C5L O22L C2L C1L 62.3(3) . . . . ?
C4L O21L C2L O22L -54.5(3) . . . . ?
C4L O21L C2L C3L 63.9(3) . . . . ?
C4L O21L C2L C1L -178.99(19) . . . . ?
O1L C1L C2L O22L 61.2(3) . . . . ?
O1L C1L C2L O21L -175.55(17) . . . . ?
O1L C1L C2L C3L -56.0(2) . . . . ?
P1L O3L C3L C2L -59.4(2) . . . . ?
O22L C2L C3L O3L -66.3(2) . . . . ?
O21L C2L C3L O3L 170.31(18) . . . . ?
C1L C2L C3L O3L 57.3(2) . . . . ?
O50L P10L O10L C10L -162.1(7) . . . . ?
O40L P10L O10L C10L 67.5(8) . . . . ?
O30L P10L O10L C10L -49.3(7) . . . . ?
O50L P10L O30L C30L 163.7(7) . . . . ?
O40L P10L O30L C30L -65.4(8) . . . . ?
O10L P10L O30L C30L 52.3(7) . . . . ?
P10L O10L C10L C20L 54.0(8) . . . . ?
C50L O24L C20L O23L -51(2) . . . . ?
C50L O24L C20L C30L -174(2) . . . . ?
C50L O24L C20L C10L 66(2) . . . . ?
C40L O23L C20L O24L -97(2) . . . . ?
C40L O23L C20L C30L 21(2) . . . . ?
C40L O23L C20L C10L 138(2) . . . . ?
O10L C10L C20L O24L 65.1(8) . . . . ?
O10L C10L C20L O23L -171.9(7) . . . . ?
O10L C10L C20L C30L -52.8(7) . . . . ?
P10L O30L C30L C20L -60.3(7) . . . . ?
O24L C20L C30L O30L -69.1(7) . . . . ?
O23L C20L C30L O30L 168.1(6) . . . . ?
C10L C20L C30L O30L 55.5(6) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N1 H1N O5F      0.90  1.88  2.779(3)  175.6 2_766
N1 H2N O4E      0.90  2.01  2.873(3)  160.5 2_666
N1 H2N O40E     0.90  1.87  2.711(18) 153.7 2_666
N1 H3N O5B      0.90  1.99  2.831(2)  156.1 .
N1 H4N O4F      0.90  1.99  2.875(3)  168.0 1_545
N2 H5N O5C      0.90  1.94  2.815(3)  164.5 2_666
N2 H6N O5A      0.90  1.90  2.801(3)  174.3 .
N2 H7N O4B      0.90  1.90  2.772(3)  160.7 .
N2 H8N O4E      0.90  1.96  2.851(3)  169.2 2_666
N2 H8N O40E     0.90  1.84  2.73(2)   170.8 2_666
N3 H9N O4B      0.90  1.99  2.859(3)  162.2 .
N3 H10N O5D     0.90  1.96  2.828(2)  160.3 .
N3 H11N O5D     0.90  1.90  2.799(3)  173.6 2_766
N3 H12N O4C     0.90  1.88  2.756(3)  164.9 2_666
N4 H13N O4C     0.90  1.97  2.855(3)  165.7 2_666
N4 H14N O5A     0.90  1.95  2.821(3)  163.5 2_666
N4 H15N O5C     0.90  1.92  2.812(3)  170.9 .
N4 H16N O4D     0.90  1.89  2.774(3)  166.2 .
N5 H17N O5B     0.90  1.91  2.801(3)  172.1 2_766
N5 H18N O5F     0.90  1.91  2.763(2)  158.2 .
N5 H19N O4A     0.90  1.88  2.758(3)  163.9 2_666
N5 H20N O4D     0.90  1.95  2.845(3)  170.4 .
N6 H21N O5E     0.90  1.90  2.765(3)  161.0 2_676
N6 H21N O50E    0.90  2.02  2.908(12) 168.5 2_676
N6 H22N O4F     0.90  1.93  2.812(3)  164.5 .
N6 H23N O5E     0.90  1.86  2.757(3)  172.6 .
N6 H23N O50E    0.90  2.16  3.061(19) 176.0 .
N6 H24N O4A     0.90  1.97  2.861(3)  171.6 2_666
N7 H25N O5G     0.90  1.96  2.824(3)  160.4 2_775
N7 H26N O5G     0.90  1.89  2.785(3)  175.4 .
N7 H27N O4K     0.90  1.98  2.865(3)  167.0 2_765
N7 H28N O4L     0.90  1.93  2.803(3)  163.5 1_565
N7 H28N O40L    0.90  2.24  3.110(19) 161.7 1_565
N8 H29N O4H     0.90  1.97  2.867(3)  171.4 .
N8 H30N O4K     0.90  1.88  2.765(3)  165.1 2_765
N8 H31N O5J     0.90  1.91  2.806(3)  178.2 2_665
N8 H32N O5L     0.90  1.95  2.761(3)  149.5 1_565
N8 H32N O50L    0.90  2.19  2.974(15) 144.7 1_565
N9 H33N O4I     0.90  2.02  2.892(3)  161.7 2_765
N9 H33N O40I    0.90  1.84  2.713(16) 162.2 2_765
N9 H34N O5I     0.90  1.85  2.753(3)  175.0 .
N9 H34N O50I    0.90  2.19  3.088(14) 172.7 .
N9 H35N O5K     0.90  1.95  2.810(2)  159.4 2_765
N9 H36N O4H     0.90  1.91  2.781(3)  162.6 .
N10 H37N O4J    0.90  1.97  2.871(3)  175.6 .
N10 H38N O5H    0.90  1.89  2.787(3)  177.5 2_665
N10 H39N O4I    0.90  1.95  2.834(3)  164.8 2_765
N10 H39N O40I   0.90  1.73  2.601(13) 163.3 2_765
N10 H40N O5H    0.90  2.02  2.825(3)  148.1 .
N11 H41N O5I    0.90  1.93  2.769(3)  155.4 2_765
N11 H41N O50I   0.90  1.97  2.852(10) 166.9 2_765
N11 H42N O4G    0.90  1.98  2.862(3)  166.1 2_765
N11 H43N O4J    0.90  1.90  2.773(3)  163.1 .
N11 H44N O5K    0.90  1.91  2.809(3)  175.4 .
N12 H45N O4L    0.90  1.98  2.869(3)  167.7 .
N12 H45N O40L   0.90  2.12  3.01(3)   169.8 .
N12 H46N O5L    0.90  1.89  2.790(3)  175.9 2_655
N12 H46N O50L   0.90  1.72  2.62(2)   176.1 2_655
N12 H47N O4G    0.90  1.90  2.780(3)  164.1 2_765
N12 H48N O5J    0.90  2.02  2.813(3)  146.7 .
C1B H1B1 O21K   0.99  2.43  3.402(3)  165.6 .
C1C H1C2 O21J   0.99  2.46  3.434(3)  169.6 .
C3C H3C2 O4B    0.99  2.58  3.532(3)  161.9 .
C3D H3D1 O40E   0.99  2.42  3.359(16) 159.1 1_655
C4D H4D3 O4E    0.98  2.60  3.513(3)  155.9 1_655
C4D H4D3 O40E   0.98  2.56  3.451(19) 151.3 1_655
C4E H4E2 O4D    0.98  2.50  3.295(3)  138.5 .
C5E H5E1 O1F    0.98  2.61  3.507(3)  152.1 .
C4F H4F1 O4A    0.98  2.59  3.288(3)  128.0 1_665
C5F H5F2 O1E    0.98  2.54  3.433(3)  151.2 1_655
C5H H5H2 O1I    0.98  2.54  3.135(3)  119.3 1_455
C1I H1I1 O21D   0.99  2.57  3.553(3)  170.0 .
C3I H3I2 O4J    0.99  2.58  3.564(3)  170.8 .
C4I H4I2 O4J    0.98  2.53  3.311(3)  136.0 .
C10I H10D O21D  0.99  2.61  3.574(9)  163.9 .
C30I H30D O4J   0.99  2.59  3.534(9)  159.7 .
C1J H1J1 O21C   0.99  2.50  3.477(3)  170.9 .
C3J H3J1 O40I   0.99  2.58  3.547(13) 164.4 1_455
C1K H1K2 O21B   0.99  2.53  3.508(3)  170.9 .
C1L H1L2 O21A   0.99  2.60  3.582(3)  171.0 .
C3L H3L1 O4K    0.99  2.60  3.578(3)  168.9 1_455
C30L H30E O4K   0.99  2.44  3.389(17) 160.6 1_455
C4L H4L3 O4K    0.98  2.55  3.313(3)  135.1 1_455
C50L H50G O1G   0.98  2.49  3.41(3)   155.2 1_445
 
_refine_diff_density_max    0.531
_refine_diff_density_min   -0.368
_refine_diff_density_rms    0.065

_shelxl_version_number 2013-4




# start Validation Reply Form
_vrf_PLAT413_LTP_sl8lt
;
PROBLEM: Short Inter XH3 .. XHn     H4J2   ..  H40A    ..       1.73 Ang.  
RESPONSE:  In this short H...H distance two methyl groups are involved. 
One of them is additionally disordered. 
The calculated positions of these H atoms probably are not optimal.
;
# end Validation Reply Form





