data_I
_database_code_depnum_ccdc_archive 'CCDC 1552752'
#==============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic      2017-12-18
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted     2018-03-07
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code      RO5010SUP1
_journal_coeditor_notes
; ?
;
_journal_paper_category      FA
_journal_techeditor_code      M180394
_iucr_compatibility_tag          ACTA95
_journal_techeditor_notes  
;
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

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


_publ_section_title
;
Polymorphism of terthiophene due to surface confinement
;
_publ_contact_author_name        'Nicola Demitri'

_publ_contact_author_address     
;
Elettra - Sincrotrone Trieste, S.S. 14 Km 163.5 in Area Science Park, 
34149 Basovizza - Trieste, Italy.
;
_publ_contact_author_email       nicola.demitri@elettra.trieste.it
_publ_contact_author_phone       '+39 040 375 8084'
loop_
_publ_author_name
_publ_author_address
'Resel, Roland'
;
Institut fur Festkorperphysik, Technische Universitat Graz,
Petersgasse 16, 8010 Graz, Austria
;
'Jones, Andrew O. F.'
;
Institut fur Festkorperphysik, Technische Universitat Graz,
Petersgasse 16, 8010 Graz, Austria
;
'Schweicher, Guillaume'
;
Laboratoire de Chimie des Polymeres, Universite libre de Bruxelles, 
Campus de la Plaine 1050 Bruxelles, Belgium
;
'Fischer, Roland'
;
Institut fur Festkorperphysik, Technische Universitat Graz, 
Stremayrgasse 9,  A-8010 Graz, Austria
;
'Demitri, Nicola'
;
Elettra-Sincrotrone Trieste, S.S. 14 Km 163.5 in Area Science Park, 
34149 Basovizza - Trieste, Italy
;
'Geerts, Yves Henry'
;
Laboratoire de Chimie des Polymeres, Universite libre de Bruxelles, 
Campus de la Plaine 1050 Bruxelles, Belgium
;

_publ_section_abstract
;
The structure of 3T surface polymorph, C₁₂H₈S₃, at 100 K has monoclinic 
(P2₁/n) symmetry. 
;
_publ_contact_letter 
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;


_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety  
 'C12 H8 S3' 
_chemical_formula_sum
 'C12 H8 S3' 
_chemical_formula_weight          248.37

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'  -0.0020   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1028   0.1208
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    43.822(9)
_cell_length_b                    5.689(1)
_cell_length_c                    48.331(10)
_cell_angle_alpha                 90
_cell_angle_beta                  106.79(3)
_cell_angle_gamma                 90
_cell_volume                      11536(4)
_cell_formula_units_Z             42
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     13964
_cell_measurement_theta_min       0.545
_cell_measurement_theta_max       28.227
 
_exptl_crystal_description        'Flat plate'
_exptl_crystal_colour             'Colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.502          
_exptl_crystal_F_000              5376
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?

_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     0.598
_shelx_estimated_absorpt_T_min    0.943
_shelx_estimated_absorpt_T_max    0.994

_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6285
_exptl_absorpt_correction_T_max   0.7462
_exptl_absorpt_process_details
'SADABS v2012/1 (Bruker, 2012)'
_exptl_absorpt_special_details
;
SADABS was used to perform the Absorption correction.
Parameters refinement is based on 91107 reflections.
Ratio of minimum to maximum apparent transmission: 0.84227
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.700


_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             127933
_diffrn_reflns_av_unetI/netI      0.0415
_diffrn_reflns_av_R_equivalents   0.0469
_diffrn_reflns_limit_h_min        -59
_diffrn_reflns_limit_h_max        59
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -65
_diffrn_reflns_limit_l_max        65
_diffrn_reflns_theta_min          0.545
_diffrn_reflns_theta_max          28.227
_diffrn_reflns_theta_full         24.835
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              29739
_reflns_number_gt                 20951
_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.
;

_diffrn_standards_number 0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_% 0
 
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
 
_refine_special_details
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq. Anisotropic thermal motion modeling has been applied
to atoms with occupancy greater than 50%. Geometric and thermal 
restrains (DFIX, DANG, SADI, FLAT, DELU and SIMU) have been used for 
disordered 3T fragments.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0896P)²+17.6080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          29739
_refine_ls_number_parameters      1903
_refine_ls_number_restraints      512
_refine_ls_R_factor_all           0.0908
_refine_ls_R_factor_gt            0.0631
_refine_ls_wR_factor_ref          0.1909
_refine_ls_wR_factor_gt           0.1687
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_restrained_S_all       1.069
_refine_ls_shift/su_max           0.023
_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
C3B_1 C 0.37710(8) -0.1109(6) 0.12349(9) 0.0348(7) Uani 0.9 1 d D . P A 2
H3B_1 H 0.381945 -0.238758 0.136686 0.042 Uiso 0.9 1 calc R U P A 2
C2B_1 C 0.38948(11) -0.0753(9) 0.09900(10) 0.0499(10) Uani 0.9 1 d D . P A 2
H2B_1 H 0.403750 -0.182640 0.094180 0.060 Uiso 0.9 1 calc R U P A 2
C1B_1 C 0.37904(10) 0.1248(7) 0.08336(9) 0.0540(8) Uani 0.9 1 d D . P A 2
H1B_1 H 0.385371 0.171761 0.066977 0.065 Uiso 0.9 1 calc R U P A 2
S1B_1 S 0.35365(3) 0.2768(2) 0.09675(3) 0.0530(3) Uani 0.9 1 d D . P A 2
C4B_1 C 0.35656(9) 0.0787(7) 0.12413(9) 0.0525(7) Uani 0.9 1 d D . P A 2
C5B_1 C 0.33908(8) 0.1134(6) 0.14512(8) 0.0360(8) Uani 0.9 1 d D . P A 2
S2B_1 S 0.33901(2) -0.10014(15) 0.17079(2) 0.03450(19) Uani 0.9 1 d D . P A 2
C6B_1 C 0.32064(9) 0.3019(6) 0.14799(9) 0.0414(9) Uani 0.9 1 d D . P A 2
H6B_1 H 0.317539 0.436364 0.135836 0.050 Uiso 0.9 1 calc R U P A 2
C7B_1 C 0.30675(9) 0.2761(6) 0.17082(9) 0.0424(9) Uani 0.9 1 d D . P A 2
H7B_1 H 0.293424 0.391441 0.175594 0.051 Uiso 0.9 1 calc R U P A 2
C8B_1 C 0.31450(8) 0.0672(6) 0.18540(8) 0.0369(8) Uani 0.9 1 d D . P A 2
C9B_1 C 0.30463(12) -0.0153(7) 0.20981(10) 0.0386(8) Uani 0.65 1 d D U P A 2
S3B_1 S 0.27689(7) 0.1294(5) 0.22196(7) 0.0436(5) Uani 0.65 1 d D U P A 2
C12B_1 C 0.27857(15) -0.0759(13) 0.24869(16) 0.0381(13) Uani 0.65 1 d D . P A 2
H12B_1 H 0.266121 -0.070009 0.261833 0.046 Uiso 0.65 1 calc R U P A 2
C11B_1 C 0.30013(16) -0.2475(12) 0.24836(16) 0.0418(15) Uani 0.65 1 d D . P A 2
H11B_1 H 0.304177 -0.370951 0.262184 0.050 Uiso 0.65 1 calc R U P A 2
C10B_1 C 0.3150(2) -0.239(2) 0.2288(3) 0.066(5) Uani 0.65 1 d D . P A 2
H10B_1 H 0.329982 -0.351639 0.226411 0.079 Uiso 0.65 1 calc R U P A 2
C3A_1 C 0.3463(9) 0.295(4) 0.1098(7) 0.0539(13) Uiso 0.1 1 d D U P B 1
H3A_1 H 0.332315 0.405644 0.114494 0.065 Uiso 0.1 1 calc R U P B 1
C2A_1 C 0.3612(9) 0.315(4) 0.0863(7) 0.0527(13) Uiso 0.1 1 d D U P B 1
H2A_1 H 0.358668 0.449453 0.074112 0.063 Uiso 0.1 1 calc R U P B 1
C1A_1 C 0.37904(10) 0.1248(7) 0.08336(9) 0.0540(8) Uani 0.1 1 d D U P B 1
H1A_1 H 0.388395 0.104546 0.068075 0.065 Uiso 0.1 1 calc R U P B 1
S1A_1 S 0.3822(3) -0.0651(19) 0.1098(3) 0.0523(10) Uiso 0.1 1 d D U P B 1
C4A_1 C 0.35656(9) 0.0787(7) 0.12413(9) 0.0525(7) Uani 0.1 1 d D U P B 1
S2A_1 S 0.3196(2) 0.1264(15) 0.16198(18) 0.0418(18) Uiso 0.1 1 d D . P B 1
C5A_1 C 0.3455(6) -0.021(4) 0.1470(5) 0.034(6) Uiso 0.1 1 d D . P B 1
C6A_1 C 0.3553(7) -0.231(4) 0.1611(6) 0.046(8) Uiso 0.1 1 d D . P B 1
H6A_1 H 0.369155 -0.339085 0.155701 0.056 Uiso 0.1 1 calc R U P B 1
C7A_1 C 0.3426(6) -0.267(3) 0.1843(5) 0.032(6) Uiso 0.1 1 d D . P B 1
H7A_1 H 0.346836 -0.402861 0.196198 0.038 Uiso 0.1 1 calc R U P B 1
C8A_1 C 0.3232(5) -0.086(3) 0.1882(4) 0.025(5) Uiso 0.1 1 d D . P B 1
C9A_1 C 0.3073(11) -0.074(6) 0.2108(8) 0.030(3) Uiso 0.1 1 d D U P B 1
S3A_1 S 0.2826(3) 0.133(2) 0.2151(3) 0.040(3) Uiso 0.1 1 d D . P B 1
C12A_1 C 0.277(3) 0.003(16) 0.246(2) 0.09(5) Uiso 0.1 1 d D . P B 1
H12A_1 H 0.262716 0.058929 0.255827 0.114 Uiso 0.1 1 calc R U P B 1
C11A_1 C 0.296(2) -0.190(12) 0.2529(15) 0.06(5) Uiso 0.1 1 d D . P B 1
H11A_1 H 0.297797 -0.266669 0.270789 0.072 Uiso 0.1 1 calc R U P B 1
C10A_1 C 0.3104(15) -0.269(8) 0.2352(10) 0.052(3) Uiso 0.1 1 d D U P B 1
H10A_1 H 0.321118 -0.415256 0.236571 0.062 Uiso 0.1 1 calc R U P B 1
C9C_1 C 0.30463(12) -0.0153(7) 0.20981(10) 0.0386(8) Uani 0.25 1 d D . P C 3
S3C_1 S 0.3185(2) -0.2391(16) 0.22924(18) 0.053(2) Uiso 0.25 1 d D U P C 3
C12C_1 C 0.2938(9) -0.204(6) 0.2517(7) 0.042(12) Uiso 0.25 1 d D . P C 3
H12C_1 H 0.292658 -0.307274 0.266809 0.050 Uiso 0.25 1 calc R U P C 3
C11C_1 C 0.2767(9) -0.004(5) 0.2437(7) 0.049(10) Uiso 0.25 1 d D . P C 3
H11C_1 H 0.265033 0.060036 0.255696 0.059 Uiso 0.25 1 calc R U P C 3
C10C_1 C 0.2764(7) 0.100(5) 0.2197(6) 0.0414(12) Uiso 0.25 1 d D U P C 3
H10C_1 H 0.262212 0.220425 0.210053 0.050 Uiso 0.25 1 calc R U P C 3
C3A_2 C 0.44804(7) 0.8067(6) 0.19546(7) 0.0303(6) Uani 0.95 1 d D . P D 1
H3A_2 H 0.449887 0.923698 0.209873 0.036 Uiso 0.95 1 calc R U P D 1
C2A_2 C 0.46259(8) 0.8136(7) 0.17178(8) 0.0394(8) Uani 0.95 1 d D . P D 1
H2A_2 H 0.475642 0.939957 0.169124 0.047 Uiso 0.95 1 calc R U P D 1
C1A_2 C 0.45585(8) 0.6236(7) 0.15384(8) 0.0455(8) Uani 0.95 1 d D . P D 1
H1A_2 H 0.463589 0.604674 0.137526 0.055 Uiso 0.95 1 calc R U P D 1
S1A_2 S 0.43226(2) 0.42532(18) 0.16374(2) 0.0425(2) Uani 0.95 1 d D U P D 1
C4A_2 C 0.43032(8) 0.5892(6) 0.19295(7) 0.0370(7) Uani 0.95 1 d D . P D 1
C5A_2 C 0.41341(7) 0.5045(6) 0.21270(7) 0.0345(7) Uani 0.95 1 d D . P D 1
S2A_2 S 0.41284(2) 0.66110(15) 0.24319(2) 0.03474(18) Uani 0.95 1 d D U P D 1
C6A_2 C 0.39715(8) 0.2960(7) 0.21145(8) 0.0389(8) Uani 0.95 1 d D . P D 1
H6A_2 H 0.395014 0.183865 0.196441 0.047 Uiso 0.95 1 calc R U P D 1
C7A_2 C 0.38396(8) 0.2646(6) 0.23461(7) 0.0361(7) Uani 0.95 1 d D . P D 1
H7A_2 H 0.371894 0.130284 0.236612 0.043 Uiso 0.95 1 calc R U P D 1
C8A_2 C 0.39029(7) 0.4475(6) 0.25392(7) 0.0313(6) Uani 0.95 1 d D . P D 1
C9A_2 C 0.38043(7) 0.4775(5) 0.27980(7) 0.0321(6) Uani 0.95 1 d D . P D 1
S3A_2 S 0.35635(2) 0.27173(16) 0.28957(2) 0.0399(2) Uani 0.95 1 d D . P D 1
C12A_2 C 0.35543(8) 0.4316(6) 0.31921(8) 0.0412(7) Uani 0.95 1 d D . P D 1
H12A_2 H 0.344098 0.385223 0.332362 0.049 Uiso 0.95 1 calc R U P D 1
C11A_2 C 0.37257(8) 0.6305(6) 0.32180(8) 0.0364(7) Uani 0.95 1 d D . P D 1
H11A_2 H 0.374651 0.739083 0.337173 0.044 Uiso 0.95 1 calc R U P D 1
C10A_2 C 0.38754(7) 0.6643(6) 0.29911(7) 0.0316(6) Uani 0.95 1 d D . P D 1
H10A_2 H 0.400401 0.795356 0.297610 0.038 Uiso 0.95 1 calc R U P D 1
C3B_2 C 0.4212(13) 0.389(6) 0.1729(9) 0.0354(14) Uiso 0.05 1 d D U P E 2
H3B_2 H 0.407615 0.262335 0.174111 0.042 Uiso 0.05 1 calc R U P E 2
C2B_2 C 0.4375(14) 0.427(7) 0.1504(9) 0.0414(12) Uiso 0.05 1 d D U P E 2
H2B_2 H 0.435252 0.321103 0.134707 0.050 Uiso 0.05 1 calc R U P E 2
C1B_2 C 0.45585(8) 0.6236(7) 0.15384(8) 0.0455(8) Uani 0.05 1 d D . P E 2
H1B_2 H 0.468375 0.667042 0.141562 0.055 Uiso 0.05 1 calc R U P E 2
S1B_2 S 0.4534(4) 0.782(3) 0.1832(3) 0.042(4) Uiso 0.05 1 d D . P E 2
C4B_2 C 0.43032(8) 0.5892(6) 0.19295(7) 0.0370(7) Uani 0.05 1 d D U P E 2
C5B_2 C 0.4178(13) 0.617(6) 0.2177(9) 0.0343(11) Uiso 0.05 1 d D U P E 2
S2B_2 S 0.3938(3) 0.413(2) 0.2281(2) 0.024(2) Uiso 0.05 1 d D . P E 2
C6B_2 C 0.4217(13) 0.815(5) 0.2349(8) 0.0345(11) Uiso 0.05 1 d D U P E 2
H6B_2 H 0.431871 0.954338 0.231393 0.041 Uiso 0.05 1 calc R U P E 2
C7B_2 C 0.4088(16) 0.788(6) 0.2584(10) 0.06(2) Uiso 0.05 1 d D . P E 2
H7B_2 H 0.410215 0.905414 0.272714 0.068 Uiso 0.05 1 calc R U P E 2
C8B_2 C 0.3943(7) 0.576(4) 0.2586(4) 0.08(3) Uiso 0.05 1 d D . P E 2
C9B_2 C 0.38043(7) 0.4775(5) 0.27980(7) 0.0321(6) Uani 0.05 1 d D . P E 2
S3B_2 S 0.3772(6) 0.648(3) 0.3085(4) 0.059(6) Uiso 0.05 1 d D . P E 2
C12B_2 C 0.35543(8) 0.4316(6) 0.31921(8) 0.0412(7) Uani 0.05 1 d D . P E 2
H12B_2 H 0.349047 0.438724 0.336378 0.049 Uiso 0.05 1 calc R U P E 2
C11B_2 C 0.3487(12) 0.254(5) 0.3007(7) 0.027(9) Uiso 0.05 1 d D U P E 2
H11B_2 H 0.338672 0.113237 0.304106 0.032 Uiso 0.05 1 calc R U P E 2
C10B_2 C 0.3580(10) 0.295(6) 0.2747(6) 0.026(9) Uiso 0.05 1 d D U P E 2
H10B_2 H 0.350231 0.211020 0.256994 0.031 Uiso 0.05 1 calc R U P E 2
C3B_3 C 0.48713(9) 1.2727(7) 0.25046(8) 0.0311(7) Uani 0.9 1 d D . P F 2
H3B_3 H 0.471799 1.375189 0.254428 0.037 Uiso 0.9 1 calc R U P F 2
C2B_3 C 0.50340(9) 1.3113(7) 0.22846(9) 0.0400(8) Uani 0.9 1 d D . P F 2
H2B_3 H 0.499711 1.445025 0.216166 0.048 Uiso 0.9 1 calc R U P F 2
C1B_3 C 0.52436(18) 1.1380(10) 0.22714(10) 0.0399(15) Uani 0.9 1 d D . P F 2
H1B_3 H 0.536892 1.138799 0.214057 0.048 Uiso 0.9 1 calc R U P F 2
S1B_3 S 0.52562(2) 0.92055(18) 0.25148(2) 0.0397(2) Uani 0.9 1 d D . P F 2
C4B_3 C 0.49773(7) 1.0594(7) 0.26495(12) 0.0301(12) Uani 0.9 1 d D . P F 2
C5B_3 C 0.48862(7) 0.9580(6) 0.28892(7) 0.0295(6) Uani 0.9 1 d D . P F 2
S2B_3 S 0.46284(2) 1.11095(14) 0.30373(2) 0.03092(17) Uani 0.9 1 d D . P F 2
C6B_3 C 0.49830(8) 0.7532(6) 0.30342(8) 0.0347(7) Uani 0.9 1 d D . P F 2
H6B_3 H 0.512263 0.644899 0.298308 0.042 Uiso 0.9 1 calc R U P F 2
C7B_3 C 0.48545(8) 0.7175(6) 0.32695(8) 0.0328(7) Uani 0.9 1 d D . P F 2
H7B_3 H 0.489990 0.583873 0.339238 0.039 Uiso 0.9 1 calc R U P F 2
C8B_3 C 0.46579(7) 0.8971(6) 0.32996(7) 0.0293(6) Uani 0.9 1 d D . P F 2
C9B_3 C 0.44975(13) 0.9214(9) 0.35216(11) 0.0311(8) Uani 0.7 1 d D . P F 2
S3B_3 S 0.45439(9) 0.7220(6) 0.37893(8) 0.0363(6) Uani 0.7 1 d D . P F 2
C12B_3 C 0.43011(18) 0.8686(14) 0.39457(14) 0.0376(16) Uani 0.7 1 d D . P F 2
H12B_3 H 0.425454 0.817218 0.411613 0.045 Uiso 0.7 1 calc R U P F 2
C11B_3 C 0.41794(16) 1.0692(15) 0.3800(2) 0.0360(12) Uani 0.7 1 d D . P F 2
H11B_3 H 0.403709 1.170943 0.385745 0.043 Uiso 0.7 1 calc R U P F 2
C10B_3 C 0.4290(4) 1.113(3) 0.3544(3) 0.039(3) Uani 0.7 1 d D . P F 2
H10B_3 H 0.423501 1.243083 0.341698 0.047 Uiso 0.7 1 calc R U P F 2
C3A_3 C 0.5183(9) 0.870(5) 0.2659(7) 0.065(12) Uiso 0.1 1 d D . P G 1
H3A_3 H 0.522825 0.730576 0.277084 0.078 Uiso 0.1 1 calc R U P G 1
C2A_3 C 0.5321(6) 0.934(4) 0.2425(5) 0.020(6) Uiso 0.1 1 d D . P G 1
H2A_3 H 0.548644 0.846656 0.238190 0.024 Uiso 0.1 1 calc R U P G 1
C1A_3 C 0.5189(19) 1.129(10) 0.2278(14) 0.08(4) Uiso 0.1 1 d D . P G 1
H1A_3 H 0.522766 1.178929 0.210327 0.093 Uiso 0.1 1 calc R U P G 1
S1A_3 S 0.4950(2) 1.2716(16) 0.2437(2) 0.032(2) Uiso 0.1 1 d D . P G 1
C4A_3 C 0.4974(6) 1.049(4) 0.2692(4) 0.07(3) Uiso 0.1 1 d D . P G 1
C5A_3 C 0.4793(6) 1.069(4) 0.2898(5) 0.032(6) Uiso 0.1 1 d D . P G 1
S2A_3 S 0.4794(2) 0.8546(15) 0.31529(18) 0.0407(18) Uiso 0.1 1 d D . P G 1
C6A_3 C 0.4598(8) 1.252(4) 0.2924(6) 0.051(9) Uiso 0.1 1 d D . P G 1
H6A_3 H 0.455095 1.380815 0.279418 0.062 Uiso 0.1 1 calc R U P G 1
C7A_3 C 0.4473(7) 1.231(4) 0.3160(6) 0.043(8) Uiso 0.1 1 d D . P G 1
H7A_3 H 0.434788 1.348732 0.321522 0.052 Uiso 0.1 1 calc R U P G 1
C8A_3 C 0.4555(6) 1.019(4) 0.3302(5) 0.031(5) Uiso 0.1 1 d D U P G 1
C9A_3 C 0.4450(15) 0.942(8) 0.3544(10) 0.029(5) Uiso 0.1 1 d D U P G 1
S3A_3 S 0.4204(3) 1.096(2) 0.3672(3) 0.042(2) Uiso 0.1 1 d D . P G 1
C12A_3 C 0.4222(9) 0.909(6) 0.3950(6) 0.020(9) Uiso 0.1 1 d D . P G 1
H12A_3 H 0.410578 0.929507 0.408601 0.024 Uiso 0.1 1 calc R U P G 1
C11A_3 C 0.4425(11) 0.728(6) 0.3954(8) 0.063(13) Uiso 0.1 1 d D . P G 1
H11A_3 H 0.446845 0.608942 0.409783 0.076 Uiso 0.1 1 calc R U P G 1
C10A_3 C 0.4571(12) 0.731(6) 0.3715(9) 0.028(6) Uiso 0.1 1 d D U P G 1
H10A_3 H 0.471513 0.618586 0.367861 0.034 Uiso 0.1 1 calc R U P G 1
C9C_3 C 0.44975(13) 0.9214(9) 0.35216(11) 0.0311(8) Uani 0.2 1 d D . P H 3
S3C_3 S 0.4257(4) 1.128(2) 0.3548(3) 0.034(3) Uiso 0.2 1 d D . P H 3
C12C_3 C 0.4193(9) 1.023(5) 0.3859(6) 0.052(12) Uiso 0.2 1 d D . P H 3
H12C_3 H 0.407013 1.100884 0.396457 0.062 Uiso 0.2 1 calc R U P H 3
C11C_3 C 0.4344(9) 0.814(5) 0.3934(6) 0.037(8) Uiso 0.2 1 d D . P H 3
H11C_3 H 0.432105 0.722238 0.409089 0.044 Uiso 0.2 1 calc R U P H 3
C10C_3 C 0.4545(15) 0.742(8) 0.3752(10) 0.031(11) Uiso 0.2 1 d D . P H 3
H10C_3 H 0.467812 0.606777 0.377684 0.038 Uiso 0.2 1 calc R U P H 3
C3_4 C 0.59363(6) 0.7169(5) 0.33862(6) 0.0236(5) Uani 1 1 d . . . . .
H3_4 H 0.596820 0.834227 0.353164 0.028 Uiso 1 1 calc R U . . .
C2_4 C 0.60681(7) 0.7164(6) 0.31400(7) 0.0364(7) Uani 1 1 d . . . . .
H2_4 H 0.620299 0.837706 0.310812 0.044 Uiso 1 1 calc R U . . .
C1_4 C 0.59816(8) 0.5279(7) 0.29603(7) 0.0392(7) Uani 1 1 d . . . . .
H1_4 H 0.604901 0.505645 0.279211 0.047 Uiso 1 1 calc R U . . .
S1_4 S 0.57423(2) 0.33830(16) 0.30679(2) 0.03912(18) Uani 1 1 d . . . . .
C4_4 C 0.57477(7) 0.5043(5) 0.33662(6) 0.0289(6) Uani 1 1 d . . . . .
C5_4 C 0.55771(6) 0.4293(5) 0.35667(6) 0.0275(6) Uani 1 1 d . . . . .
S2_4 S 0.55748(2) 0.60410(12) 0.38596(2) 0.02747(14) Uani 1 1 d . . . . .
C6_4 C 0.54062(7) 0.2258(5) 0.35639(6) 0.0297(6) Uani 1 1 d . . . . .
H6_4 H 0.538148 0.106875 0.342112 0.036 Uiso 1 1 calc R U . . .
C7_4 C 0.52717(7) 0.2127(5) 0.37961(6) 0.0291(6) Uani 1 1 d . . . . .
H7_4 H 0.514664 0.083765 0.382513 0.035 Uiso 1 1 calc R U . . .
C8_4 C 0.53394(6) 0.4046(5) 0.39756(6) 0.0260(5) Uani 1 1 d . . . . .
C9_4 C 0.52381(6) 0.4550(5) 0.42307(6) 0.0259(5) Uani 1 1 d . . . . .
S3_4 S 0.49815(2) 0.26971(14) 0.43359(2) 0.03378(16) Uani 1 1 d . . . . .
C12_4 C 0.49764(7) 0.4472(6) 0.46194(7) 0.0332(6) Uani 1 1 d . . . . .
H12_4 H 0.485733 0.414217 0.475084 0.040 Uiso 1 1 calc R U . . .
C11_4 C 0.51622(7) 0.6414(6) 0.46357(7) 0.0321(6) Uani 1 1 d . . . . .
H11_4 H 0.518800 0.757721 0.478177 0.039 Uiso 1 1 calc R U . . .
C10_4 C 0.53159(6) 0.6533(5) 0.44100(6) 0.0268(5) Uani 1 1 d . . . . .
H10_4 H 0.545079 0.777570 0.438584 0.032 Uiso 1 1 calc R U . . .
C3_5 C 0.63298(6) 1.2088(5) 0.39171(6) 0.0272(5) Uani 1 1 d . . . . .
H3_5 H 0.618428 1.320665 0.395214 0.033 Uiso 1 1 calc R U . . .
C2_5 C 0.64861(8) 1.2319(6) 0.36992(7) 0.0378(7) Uani 1 1 d . . . . .
H2_5 H 0.645355 1.360579 0.356865 0.045 Uiso 1 1 calc R U . . .
C1_5 C 0.66884(8) 1.0496(6) 0.36968(7) 0.0385(7) Uani 1 1 d . . . . .
H1_5 H 0.681311 1.038890 0.356582 0.046 Uiso 1 1 calc R U . . .
S1_5 S 0.66931(2) 0.84516(15) 0.39518(2) 0.03814(18) Uani 1 1 d . . . . .
C4_5 C 0.64181(6) 0.9981(5) 0.40756(6) 0.0295(6) Uani 1 1 d . . . . .
C5_5 C 0.63200(6) 0.9137(5) 0.43196(6) 0.0290(6) Uani 1 1 d . . . . .
S2_5 S 0.60704(2) 1.08308(13) 0.44580(2) 0.02918(15) Uani 1 1 d D . . . .
C6_5 C 0.64038(7) 0.7099(5) 0.44744(7) 0.0319(6) Uani 1 1 d . . . . .
H6_5 H 0.653782 0.593477 0.443011 0.038 Uiso 1 1 calc R U . . .
C7_5 C 0.62697(7) 0.6911(6) 0.47070(7) 0.0318(6) Uani 1 1 d D . . . .
H7_5 H 0.630433 0.560328 0.483457 0.038 Uiso 1 1 calc R U . . .
C8_5 C 0.60854(7) 0.8799(5) 0.47301(6) 0.0285(6) Uani 1 1 d D . . . .
C9A_5 C 0.59183(7) 0.9221(5) 0.49451(7) 0.0309(6) Uani 0.75 1 d D . P I 1
S3A_5 S 0.59473(6) 0.7364(3) 0.52203(5) 0.0375(3) Uani 0.75 1 d D U P I 1
C12A_5 C 0.57056(17) 0.9068(12) 0.53633(13) 0.0402(14) Uani 0.75 1 d D . P I 1
H12A_5 H 0.564999 0.870261 0.553432 0.048 Uiso 0.75 1 calc R U P I 1
C11A_5 C 0.56038(15) 1.1034(12) 0.51957(17) 0.0386(13) Uani 0.75 1 d D . P I 1
H11A_5 H 0.546730 1.218468 0.523900 0.046 Uiso 0.75 1 calc R U P I 1
C10A_5 C 0.5712(3) 1.1166(18) 0.4972(2) 0.038(2) Uani 0.75 1 d D . P I 1
H10A_5 H 0.566159 1.242742 0.483785 0.045 Uiso 0.75 1 calc R U P I 1
C9B_5 C 0.59183(7) 0.9221(5) 0.49451(7) 0.0309(6) Uani 0.25 1 d D . P I 2
S3B_5 S 0.5699(2) 1.1501(14) 0.49426(18) 0.0261(13) Uiso 0.25 1 d D . P I 2
C12B_5 C 0.5606(5) 1.056(3) 0.5257(4) 0.028(5) Uiso 0.25 1 d D . P I 2
H12B_5 H 0.547533 1.140020 0.534930 0.034 Uiso 0.25 1 calc R U P I 2
C11B_5 C 0.5746(5) 0.847(3) 0.5350(4) 0.032(5) Uiso 0.25 1 d D . P I 2
H11B_5 H 0.571561 0.763844 0.551019 0.039 Uiso 0.25 1 calc R U P I 2
C10B_5 C 0.5927(8) 0.770(5) 0.5197(6) 0.0364(12) Uiso 0.25 1 d D U P I 2
H10B_5 H 0.605083 0.630607 0.524205 0.044 Uiso 0.25 1 calc R U P I 2
C3_6 C 0.73796(6) 0.6628(5) 0.47979(6) 0.0277(5) Uani 1 1 d . . . . .
H3_6 H 0.741446 0.783955 0.493892 0.033 Uiso 1 1 calc R U . . .
C2_6 C 0.75160(8) 0.6536(6) 0.45578(7) 0.0373(7) Uani 1 1 d . . . . .
H2_6 H 0.765522 0.771223 0.452463 0.045 Uiso 1 1 calc R U . . .
C1_6 C 0.74279(8) 0.4629(7) 0.43849(8) 0.0422(8) Uani 1 1 d . . . . .
H1_6 H 0.749870 0.433180 0.422004 0.051 Uiso 1 1 calc R U . . .
S1_6 S 0.71773(2) 0.28348(16) 0.44958(2) 0.04012(19) Uani 1 1 d . . . . .
C4_6 C 0.71849(7) 0.4606(5) 0.47874(6) 0.0298(6) Uani 1 1 d . . . . .
C5_6 C 0.70078(7) 0.3972(5) 0.49897(6) 0.0287(6) Uani 1 1 d . . . . .
S2_6 S 0.70058(2) 0.58498(12) 0.52712(2) 0.02817(15) Uani 1 1 d . . . . .
C6_6 C 0.68338(7) 0.1979(5) 0.49962(7) 0.0313(6) Uani 1 1 d . . . . .
H6_6 H 0.680911 0.073138 0.486089 0.038 Uiso 1 1 calc R U . . .
C7_6 C 0.66950(7) 0.1989(5) 0.52274(7) 0.0318(6) Uani 1 1 d . . . . .
H7_6 H 0.656702 0.073970 0.526222 0.038 Uiso 1 1 calc R U . . .
C8_6 C 0.67627(7) 0.3973(5) 0.53963(6) 0.0282(6) Uani 1 1 d . . . . .
C9_6 C 0.66608(6) 0.4620(5) 0.56459(6) 0.0288(6) Uani 1 1 d . . . . .
S3_6 S 0.63968(2) 0.28682(16) 0.57558(2) 0.03991(19) Uani 1 1 d . . . . .
C12_6 C 0.63895(8) 0.4759(6) 0.60277(7) 0.0388(7) Uani 1 1 d . . . . .
H12_6 H 0.626696 0.450876 0.615828 0.047 Uiso 1 1 calc R U . . .
C11_6 C 0.65793(8) 0.6668(6) 0.60361(7) 0.0361(7) Uani 1 1 d . . . . .
H11_6 H 0.660295 0.787732 0.617625 0.043 Uiso 1 1 calc R U . . .
C10_6 C 0.67426(6) 0.6710(5) 0.58147(6) 0.0267(5) Uani 1 1 d . . . . .
H10_6 H 0.688022 0.791957 0.578661 0.032 Uiso 1 1 calc R U . . .
C5B_7 C 0.77472(8) -0.1057(7) 0.57338(8) 0.0306(7) Uani 0.9 1 d D . P J 2
S2B_7 S 0.75041(2) 0.07814(14) 0.58635(2) 0.03111(17) Uani 0.9 1 d D . P J 2
C6B_7 C 0.78180(8) -0.3082(6) 0.58979(8) 0.0341(7) Uani 0.9 1 d D . P J 2
H6B_7 H 0.794715 -0.431517 0.586121 0.041 Uiso 0.9 1 calc R U P J 2
C7B_7 C 0.76766(8) -0.3112(6) 0.61265(8) 0.0347(7) Uani 0.9 1 d D . P J 2
H7B_7 H 0.770115 -0.438302 0.625871 0.042 Uiso 0.9 1 calc R U P J 2
C8B_7 C 0.75021(8) -0.1157(6) 0.61403(7) 0.0326(7) Uani 0.9 1 d D . P J 2
C9B_7 C 0.73368(12) -0.0609(8) 0.63509(9) 0.0364(9) Uani 0.55 1 d D . P J 2
S3B_7 S 0.73325(9) -0.2264(5) 0.66360(7) 0.0382(6) Uani 0.55 1 d D . P J 2
C12B_7 C 0.70968(17) -0.0392(13) 0.67561(14) 0.0375(15) Uani 0.55 1 d D U P J 2
H12B_7 H 0.703071 -0.063240 0.692462 0.045 Uiso 0.55 1 calc R U P J 2
C11B_7 C 0.70149(14) 0.1520(12) 0.65758(16) 0.0302(12) Uani 0.55 1 d D . P J 2
H11B_7 H 0.688068 0.273030 0.660980 0.036 Uiso 0.55 1 calc R U P J 2
C10B_7 C 0.71484(17) 0.1600(12) 0.63220(16) 0.0167(14) Uani 0.55 1 d D . P J 2
H10B_7 H 0.711931 0.278053 0.617770 0.020 Uiso 0.55 1 calc R U P J 2
C3B_7 C 0.77688(13) 0.1669(10) 0.53276(13) 0.0278(11) Uani 0.8 1 d D . P J 2
H3B_7 H 0.762305 0.280791 0.535768 0.033 Uiso 0.8 1 calc R U P J 2
C2B_7 C 0.79316(11) 0.1834(8) 0.51071(10) 0.0318(8) Uani 0.8 1 d D . P J 2
H2B_7 H 0.790442 0.310638 0.497487 0.038 Uiso 0.8 1 calc R U P J 2
C1B_7 C 0.81274(11) -0.0020(9) 0.51087(12) 0.0355(10) Uani 0.8 1 d D . P J 2
H1B_7 H 0.824989 -0.020288 0.497690 0.043 Uiso 0.8 1 calc R U P J 2
S1B_7 S 0.81270(3) -0.1987(2) 0.53764(3) 0.0339(2) Uani 0.8 1 d D U P J 2
C4B_7 C 0.78534(8) -0.0379(9) 0.54903(8) 0.0306(8) Uani 0.8 1 d D . P J 2
C3C_7 C 0.8064(11) -0.194(7) 0.5406(11) 0.0332(12) Uiso 0.1 1 d D U P K 3
H3C_7 H 0.813513 -0.346174 0.547538 0.040 Uiso 0.1 1 calc R U P K 3
C2C_7 C 0.8140(12) -0.055(9) 0.5186(9) 0.035(12) Uiso 0.1 1 d D . P K 3
H2C_7 H 0.832492 -0.096863 0.513237 0.041 Uiso 0.1 1 calc R U P K 3
C1C_7 C 0.7968(13) 0.132(9) 0.5049(10) 0.058(19) Uiso 0.1 1 d D . P K 3
H1C_7 H 0.796890 0.207884 0.487407 0.070 Uiso 0.1 1 calc R U P K 3
S1C_7 S 0.7753(7) 0.192(4) 0.5281(6) 0.093(9) Uiso 0.1 1 d D . P K 3
C4C_7 C 0.78534(8) -0.0379(9) 0.54903(8) 0.0306(8) Uani 0.1 1 d D . P K 3
C3A_7 C 0.8027(7) -0.310(4) 0.5534(5) 0.040(7) Uiso 0.1 1 d D . P L 1
H3A_7 H 0.805351 -0.421669 0.568466 0.048 Uiso 0.1 1 calc R U P L 1
C2A_7 C 0.8162(7) -0.330(4) 0.5297(6) 0.039(7) Uiso 0.1 1 d D . P L 1
H2A_7 H 0.826832 -0.466554 0.525974 0.046 Uiso 0.1 1 calc R U P L 1
C1A_7 C 0.8122(10) -0.131(5) 0.5129(7) 0.050(11) Uiso 0.1 1 d D . P L 1
H1A_7 H 0.821124 -0.109558 0.497363 0.060 Uiso 0.1 1 calc R U P L 1
S1A_7 S 0.7893(3) 0.0714(19) 0.5234(2) 0.051(2) Uiso 0.1 1 d D . P L 1
C4A_7 C 0.7849(18) -0.099(8) 0.5510(12) 0.10(4) Uiso 0.1 1 d D . P L 1
C5A_7 C 0.7684(9) -0.024(4) 0.5713(6) 0.040(10) Uiso 0.1 1 d D . P L 1
S2A_7 S 0.76699(17) -0.1858(13) 0.60148(16) 0.0299(14) Uiso 0.1 1 d D . P L 1
C6A_7 C 0.7517(7) 0.187(4) 0.5697(5) 0.034(6) Uiso 0.1 1 d D . P L 1
H6A_7 H 0.749597 0.299397 0.554673 0.041 Uiso 0.1 1 calc R U P L 1
C7A_7 C 0.7384(8) 0.214(4) 0.5928(6) 0.046(8) Uiso 0.1 1 d D . P L 1
H7A_7 H 0.726539 0.348961 0.595132 0.055 Uiso 0.1 1 calc R U P L 1
C8A_7 C 0.7441(6) 0.028(4) 0.6116(5) 0.046(8) Uiso 0.1 1 d D . P L 1
C9A_7 C 0.7314(11) 0.002(4) 0.6359(7) 0.022(6) Uiso 0.05 1 d D . P L 1
S3A_7 S 0.7344(6) -0.226(4) 0.6575(5) 0.024(5) Uiso 0.05 1 d D U P L 1
C12A_7 C 0.7167(7) -0.098(7) 0.6799(5) 0.046(3) Uiso 0.05 1 d D U P L 1
H12A_7 H 0.712623 -0.172777 0.695962 0.055 Uiso 0.05 1 calc R U P L 1
C11A_7 C 0.7090(7) 0.132(7) 0.6718(6) 0.043(2) Uiso 0.05 1 d D U P L 1
H11A_7 H 0.698783 0.229962 0.682315 0.051 Uiso 0.05 1 calc R U P L 1
C10A_7 C 0.7174(6) 0.219(5) 0.6459(6) 0.043(2) Uiso 0.05 1 d D U P L 1
H10A_7 H 0.714584 0.371670 0.637735 0.051 Uiso 0.05 1 calc R U P L 1
C9C_7 C 0.73368(12) -0.0609(8) 0.63509(9) 0.0364(9) Uani 0.35 1 d D . P M 3
S3C_7 S 0.71343(14) 0.1724(9) 0.63818(12) 0.0427(13) Uiso 0.35 1 d D U P M 3
C12C_7 C 0.7038(3) 0.085(2) 0.6668(2) 0.036(3) Uiso 0.35 1 d D . P M 3
H12C_7 H 0.690003 0.169146 0.675207 0.043 Uiso 0.35 1 calc R U P M 3
C11C_7 C 0.7183(3) -0.125(2) 0.6773(2) 0.046(3) Uiso 0.35 1 d D U P M 3
H11C_7 H 0.715576 -0.197828 0.694093 0.055 Uiso 0.35 1 calc R U P M 3
C10C_7 C 0.7385(5) -0.229(3) 0.6605(5) 0.037(6) Uiso 0.35 1 d D . P M 3
H10C_7 H 0.751255 -0.367084 0.664579 0.044 Uiso 0.35 1 calc R U P M 3
C9D_7 C 0.7314(11) 0.002(4) 0.6359(7) 0.022(6) Uiso 0.05 1 d D U P N 4
S3D_7 S 0.7076(5) 0.198(4) 0.6498(6) 0.038(2) Uiso 0.05 1 d D U P N 4
C12D_7 C 0.7099(10) 0.034(11) 0.6774(8) 0.0366(19) Uiso 0.05 1 d D U P N 4
H12D_7 H 0.700399 0.075904 0.692060 0.044 Uiso 0.05 1 calc R U P N 4
C11D_7 C 0.7267(10) -0.172(7) 0.6782(7) 0.029(14) Uiso 0.05 1 d D . P N 4
H11D_7 H 0.729941 -0.285498 0.693250 0.035 Uiso 0.05 1 calc R U P N 4
C10D_7 C 0.7397(12) -0.197(7) 0.6514(12) 0.023(6) Uiso 0.05 1 d D U P N 4
H10D_7 H 0.751228 -0.325942 0.647045 0.028 Uiso 0.05 1 calc R U P N 4
C3_8 C 0.85959(6) 0.6813(6) 0.28148(6) 0.0283(6) Uani 1 1 d . . . . .
H3_8 H 0.853871 0.793617 0.293660 0.034 Uiso 1 1 calc R U . . .
C2_8 C 0.88706(7) 0.6955(6) 0.27101(7) 0.0377(7) Uani 1 1 d . . . . .
H2_8 H 0.902101 0.819970 0.276042 0.045 Uiso 1 1 calc R U . . .
C1_8 C 0.88975(8) 0.5155(7) 0.25325(7) 0.0410(7) Uani 1 1 d . . . . .
H1_8 H 0.906489 0.502145 0.244498 0.049 Uiso 1 1 calc R U . . .
S1_8 S 0.85962(2) 0.31782(16) 0.24862(2) 0.03999(19) Uani 1 1 d . . . . .
C4_8 C 0.84235(7) 0.4732(6) 0.27079(6) 0.0302(6) Uani 1 1 d . . . . .
C5_8 C 0.81304(7) 0.3907(5) 0.27557(6) 0.0280(6) Uani 1 1 d . . . . .
S2_8 S 0.79320(2) 0.56347(13) 0.29456(2) 0.02776(14) Uani 1 1 d D . . . .
C6_8 C 0.79685(7) 0.1856(5) 0.26667(6) 0.0313(6) Uani 1 1 d . . . . .
H6_8 H 0.804091 0.067408 0.256192 0.038 Uiso 1 1 calc R U . . .
C7_8 C 0.76830(7) 0.1669(5) 0.27460(6) 0.0301(6) Uani 1 1 d D . . . .
H7_8 H 0.754313 0.035872 0.269860 0.036 Uiso 1 1 calc R U . . .
C8_8 C 0.76296(7) 0.3592(5) 0.28995(6) 0.0266(5) Uani 1 1 d D . . . .
C9A_8 C 0.73542(7) 0.4024(5) 0.30026(6) 0.0296(6) Uani 0.7 1 d D . P O 1
S3A_8 S 0.70447(6) 0.2155(6) 0.29289(7) 0.0356(6) Uani 0.7 1 d D . P O 1
C12A_8 C 0.68360(14) 0.3881(14) 0.31015(16) 0.0355(13) Uani 0.7 1 d D . P O 1
H12A_8 H 0.662933 0.350388 0.311418 0.043 Uiso 0.7 1 calc R U P O 1
C11A_8 C 0.69999(18) 0.5859(15) 0.32188(18) 0.0426(16) Uani 0.7 1 d D . P O 1
H11A_8 H 0.691814 0.702031 0.331951 0.051 Uiso 0.7 1 calc R U P O 1
C10A_8 C 0.7296(3) 0.5984(19) 0.3175(3) 0.042(3) Uani 0.7 1 d D . P O 1
H10A_8 H 0.744460 0.720624 0.324883 0.050 Uiso 0.7 1 calc R U P O 1
C9B_8 C 0.73542(7) 0.4024(5) 0.30026(6) 0.0296(6) Uani 0.3 1 d D . P O 2
S3B_8 S 0.73060(19) 0.6337(13) 0.31783(16) 0.0331(13) Uiso 0.3 1 d D . P O 2
C12B_8 C 0.6930(4) 0.546(3) 0.3190(5) 0.035(4) Uiso 0.3 1 d D . P O 2
H12B_8 H 0.679836 0.635373 0.327577 0.042 Uiso 0.3 1 calc R U P O 2
C11B_8 C 0.6848(4) 0.332(3) 0.3059(5) 0.039(5) Uiso 0.3 1 d D . P O 2
H11B_8 H 0.665745 0.250548 0.305570 0.047 Uiso 0.3 1 calc R U P O 2
C10B_8 C 0.7067(5) 0.249(4) 0.2936(7) 0.031(6) Uiso 0.3 1 d D . P O 2
H10B_8 H 0.704139 0.110752 0.282144 0.038 Uiso 0.3 1 calc R U P O 2
C4A_9 C 0.90766(7) 0.9555(6) 0.34094(6) 0.0335(6) Uani 0.7 1 d D . P P 1
C3A_9 C 0.9101(3) 1.169(2) 0.3247(2) 0.028(2) Uani 0.7 1 d D . P P 1
H3A_9 H 0.893908 1.284801 0.318357 0.034 Uiso 0.7 1 calc R U P P 1
C2A_9 C 0.9408(2) 1.1736(18) 0.3200(2) 0.050(2) Uani 0.7 1 d D . P P 1
H2A_9 H 0.947920 1.297305 0.310216 0.060 Uiso 0.7 1 calc R U P P 1
C1A_9 C 0.95916(11) 0.9791(15) 0.33127(16) 0.0459(17) Uani 0.7 1 d D . P P 1
H1A_9 H 0.980222 0.954775 0.330164 0.055 Uiso 0.7 1 calc R U P P 1
S1A_9 S 0.94025(3) 0.7945(3) 0.34680(4) 0.0379(3) Uani 0.7 1 d D . P P 1
C4B_9 C 0.90766(7) 0.9555(6) 0.34094(6) 0.0335(6) Uani 0.3 1 d D . P P 2
C3B_9 C 0.9375(5) 0.814(5) 0.3468(7) 0.115(10) Uiso 0.3 1 d D U P P 2
H3B_9 H 0.941657 0.669928 0.357093 0.138 Uiso 0.3 1 calc R U P P 2
C2B_9 C 0.9587(5) 0.934(5) 0.3342(8) 0.113(10) Uiso 0.3 1 d D U P P 2
H2B_9 H 0.978357 0.867961 0.333333 0.135 Uiso 0.3 1 calc R U P P 2
C1B_9 C 0.9485(4) 1.150(4) 0.3235(7) 0.048(6) Uiso 0.3 1 d D . P P 2
H1B_9 H 0.960811 1.258296 0.316241 0.058 Uiso 0.3 1 calc R U P P 2
S1B_9 S 0.9113(2) 1.2005(14) 0.32481(15) 0.0339(17) Uiso 0.3 1 d D . P P 2
C5_9 C 0.88097(7) 0.8856(5) 0.35107(6) 0.0302(6) Uani 1 1 d D . . . .
S2_9 S 0.84848(2) 1.06976(13) 0.34720(2) 0.02864(15) Uani 1 1 d D . . . .
C6_9 C 0.87747(7) 0.6835(6) 0.36550(6) 0.0323(6) Uani 1 1 d D . . . .
H6_9 H 0.892743 0.560247 0.369659 0.039 Uiso 1 1 calc R U . . .
C7_9 C 0.84900(7) 0.6772(5) 0.37350(6) 0.0310(6) Uani 1 1 d . . . . .
H7_9 H 0.843171 0.549622 0.383605 0.037 Uiso 1 1 calc R U . . .
C8_9 C 0.83056(7) 0.8741(5) 0.36523(6) 0.0261(5) Uani 1 1 d . . . . .
C9_9 C 0.80066(7) 0.9335(5) 0.37053(6) 0.0270(5) Uani 1 1 d . . . . .
S3_9 S 0.78530(2) 0.76255(16) 0.39266(2) 0.03910(18) Uani 1 1 d . . . . .
C12_9 C 0.75333(8) 0.9431(7) 0.38843(7) 0.0403(7) Uani 1 1 d . . . . .
H12_9 H 0.736854 0.917088 0.397246 0.048 Uiso 1 1 calc R U . . .
C11_9 C 0.75410(7) 1.1290(6) 0.37097(7) 0.0358(7) Uani 1 1 d . . . . .
H11_9 H 0.737995 1.246352 0.366222 0.043 Uiso 1 1 calc R U . . .
C10_9 C 0.78135(6) 1.1315(5) 0.36044(6) 0.0287(6) Uani 1 1 d . . . . .
H10_9 H 0.785835 1.249940 0.348320 0.034 Uiso 1 1 calc R U . . .
C3A_10 C 1.00136(12) 0.7872(8) 0.42568(10) 0.0335(9) Uani 0.95 1 d D . P Q 1
H3A_10 H 0.994771 0.884797 0.438844 0.040 Uiso 0.95 1 calc R U P Q 1
C2A_10 C 1.02815(10) 0.8297(8) 0.41561(9) 0.0507(10) Uani 0.95 1 d D . P Q 1
H2A_10 H 1.041523 0.962995 0.421493 0.061 Uiso 0.95 1 calc R U P Q 1
C1A_10 C 1.03342(10) 0.6668(8) 0.39697(9) 0.0517(10) Uani 0.95 1 d D U P Q 1
H1A_10 H 1.050479 0.673116 0.388525 0.062 Uiso 0.95 1 calc R U P Q 1
S1A_10 S 1.00538(3) 0.4491(2) 0.39066(2) 0.0519(3) Uani 0.95 1 d D . P Q 1
C4A_10 C 0.98570(9) 0.5763(7) 0.41318(8) 0.0406(8) Uani 0.95 1 d D . P Q 1
C5A_10 C 0.95728(8) 0.4660(7) 0.41663(7) 0.0388(8) Uani 0.95 1 d D . P Q 1
S2A_10 S 0.93534(2) 0.60263(16) 0.43656(2) 0.0398(2) Uani 0.95 1 d D . P Q 1
C6A_10 C 0.94357(9) 0.2550(6) 0.40608(8) 0.0413(8) Uani 0.95 1 d D . P Q 1
H6A_10 H 0.952082 0.153225 0.394590 0.050 Uiso 0.95 1 calc R U P Q 1
C7A_10 C 0.91559(9) 0.2030(6) 0.41389(7) 0.0395(8) Uani 0.95 1 d D . P Q 1
H7A_10 H 0.903491 0.063466 0.408234 0.047 Uiso 0.95 1 calc R U P Q 1
C8A_10 C 0.90772(9) 0.3758(6) 0.43055(7) 0.0362(7) Uani 0.95 1 d D . P Q 1
C9A_10 C 0.88058(9) 0.3833(6) 0.44148(8) 0.0346(7) Uani 0.85 1 d D . P Q 1
S3A_10 S 0.85134(3) 0.1741(2) 0.43192(3) 0.0456(3) Uani 0.85 1 d D . P Q 1
C12A_10 C 0.82894(13) 0.3018(11) 0.45128(13) 0.0475(11) Uani 0.85 1 d D . P Q 1
H12A_10 H 0.808942 0.244347 0.452293 0.057 Uiso 0.85 1 calc R U P Q 1
C11A_10 C 0.84367(17) 0.4983(11) 0.46515(13) 0.0490(14) Uani 0.85 1 d D . P Q 1
H11A_10 H 0.834765 0.591157 0.477202 0.059 Uiso 0.85 1 calc R U P Q 1
C10A_10 C 0.8739(2) 0.5547(14) 0.4601(2) 0.0417(19) Uani 0.85 1 d D . P Q 1
H10A_10 H 0.887040 0.685204 0.468064 0.050 Uiso 0.85 1 calc R U P Q 1
C9B_10 C 0.88058(9) 0.3833(6) 0.44148(8) 0.0346(7) Uani 0.1 1 d D U P R 2
S3B_10 S 0.8711(4) 0.589(3) 0.4615(5) 0.035(4) Uiso 0.1 1 d D . P R 2
C12B_10 C 0.8374(4) 0.446(4) 0.4637(4) 0.032(12) Uiso 0.1 1 d D . P R 2
H12B_10 H 0.824464 0.490550 0.475583 0.039 Uiso 0.1 1 calc R U P R 2
C11B_10 C 0.8321(6) 0.255(6) 0.4453(9) 0.024(9) Uiso 0.1 1 d D . P R 2
H11B_10 H 0.812549 0.169914 0.440154 0.029 Uiso 0.1 1 calc R U P R 2
C10B_10 C 0.8590(5) 0.194(4) 0.4345(6) 0.036(3) Uiso 0.1 1 d D U P R 2
H10B_10 H 0.861503 0.053462 0.424680 0.043 Uiso 0.1 1 calc R U P R 2
C3C_10 C 0.9885(7) 0.427(5) 0.4005(7) 0.038(3) Uiso 0.05 1 d D U P S 3
H3C_10 H 0.977190 0.288356 0.392768 0.045 Uiso 0.05 1 calc R U P S 3
C2C_10 C 1.0191(7) 0.492(6) 0.3974(7) 0.039(3) Uiso 0.05 1 d D U P S 3
H2C_10 H 1.030260 0.398825 0.387252 0.046 Uiso 0.05 1 calc R U P S 3
C1C_10 C 1.0306(5) 0.699(5) 0.4103(5) 0.039(3) Uiso 0.05 1 d D U P S 3
H1C_10 H 1.050442 0.765015 0.410120 0.047 Uiso 0.05 1 calc R U P S 3
S1C_10 S 1.0053(6) 0.825(4) 0.4266(5) 0.036(3) Uiso 0.05 1 d D U P S 3
C4C_10 C 0.9776(4) 0.600(4) 0.4167(4) 0.037(3) Uiso 0.05 1 d D U P S 3
C5C_10 C 0.9488(5) 0.617(4) 0.4256(6) 0.012(8) Uiso 0.05 1 d D . P S 3
S2C_10 S 0.9226(3) 0.385(2) 0.4215(3) 0.031(3) Uiso 0.05 1 d D . P S 3
C6C_10 C 0.9418(7) 0.783(4) 0.4439(8) 0.011(7) Uiso 0.05 1 d D . P S 3
H6C_10 H 0.953848 0.922679 0.449604 0.013 Uiso 0.05 1 calc R U P S 3
C7C_10 C 0.9150(8) 0.726(5) 0.4533(10) 0.025(10) Uiso 0.05 1 d D . P S 3
H7C_10 H 0.906781 0.824878 0.465226 0.030 Uiso 0.05 1 calc R U P S 3
C8C_10 C 0.9021(6) 0.510(4) 0.4432(7) 0.027(11) Uiso 0.05 1 d D . P S 3
C9C_10 C 0.8731(4) 0.409(3) 0.4465(4) 0.008(11) Uiso 0.05 1 d D . P S 3
S3C_10 S 0.8523(4) 0.546(3) 0.4660(4) 0.027(5) Uiso 0.05 1 d D . P S 3
C12C_10 C 0.8242(10) 0.330(7) 0.4608(13) 0.026(15) Uiso 0.05 1 d D . P S 3
H12C_10 H 0.806860 0.328820 0.468884 0.032 Uiso 0.05 1 calc R U P S 3
C11C_10 C 0.8303(6) 0.159(5) 0.4431(7) 0.024(11) Uiso 0.05 1 d D . P S 3
H11C_10 H 0.816691 0.027649 0.436968 0.029 Uiso 0.05 1 calc R U P S 3
C10C_10 C 0.8590(5) 0.194(4) 0.4345(6) 0.036(3) Uiso 0.05 1 d D . P S 3
H10C_10 H 0.867044 0.089933 0.422848 0.043 Uiso 0.05 1 calc R U P S 3
C3_11 C 1.07663(12) 0.8926(9) 0.49560(15) 0.044(2) Uani 0.5 1 d D . P T -1
H3_11 H 1.073981 0.757586 0.506244 0.052 Uiso 0.5 1 calc R U P T -1
C2_11 C 1.10484(12) 0.9464(10) 0.48610(16) 0.0477(19) Uani 0.5 1 d D . P T -1
H2_11 H 1.123627 0.853147 0.491084 0.057 Uiso 0.5 1 calc R U P T -1
C1_11 C 1.1014(2) 1.145(2) 0.4693(3) 0.050(4) Uani 0.5 1 d D . P T -1
H1_11 H 1.116230 1.192551 0.459486 0.060 Uiso 0.5 1 calc R U P T -1
S1_11 S 1.06741(6) 1.2960(4) 0.46802(5) 0.0464(5) Uani 0.5 1 d D . P T -1
C4_11 C 1.05397(16) 1.0761(15) 0.4862(2) 0.040(3) Uani 0.5 1 d D . P T -1
C5_11 C 1.02293(10) 1.0954(10) 0.49109(15) 0.0347(15) Uani 0.5 1 d D . P T -1
S2_11 S 1.00921(4) 0.8717(3) 0.50875(4) 0.0380(3) Uani 0.5 1 d D . P T -1
C6_11 C 1.00043(12) 1.2683(9) 0.48230(14) 0.0420(16) Uani 0.5 1 d D . P T -1
H6_11 H 1.003696 1.407184 0.472615 0.050 Uiso 0.5 1 calc R U P T -1
C7_11 C 0.97168(11) 1.2179(10) 0.48919(15) 0.0466(17) Uani 0.5 1 d D . P T -1
H7_11 H 0.953716 1.319622 0.484394 0.056 Uiso 0.5 1 calc R U P T -1
C8_11 C 0.97237(11) 1.0060(11) 0.50360(18) 0.0436(19) Uani 0.5 1 d D . P T -1
C9_11 C 0.94825(15) 0.8981(13) 0.5143(3) 0.038(3) Uani 0.5 1 d D . P T -1
S3_11 S 0.91348(5) 1.0462(4) 0.51300(5) 0.0482(4) Uani 0.5 1 d D . P T -1
C12_11 C 0.9006(3) 0.822(2) 0.5303(5) 0.059(4) Uani 0.5 1 d D . P T -1
H12_11 H 0.880235 0.815395 0.533440 0.070 Uiso 0.5 1 calc R U P T -1
C11_11 C 0.92338(19) 0.6525(11) 0.53884(19) 0.053(2) Uani 0.5 1 d D . P T -1
H11_11 H 0.920911 0.520448 0.550038 0.064 Uiso 0.5 1 calc R U P T -1
C10_11 C 0.95090(13) 0.6884(10) 0.52982(15) 0.0462(19) Uani 0.5 1 d D . P T -1
H10_11 H 0.968654 0.584929 0.533757 0.055 Uiso 0.5 1 calc R U P T -1
 
 
_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
C3B_1 C4B_1 1.411(5) . ?
C3B_1 C2B_1 1.452(6) . ?
C3B_1 H3B_1 0.9500 . ?
C2B_1 C1B_1 1.370(6) . ?
C2B_1 H2B_1 0.9500 . ?
C1B_1 S1B_1 1.679(4) . ?
C1B_1 H1B_1 0.9500 . ?
S1B_1 C4B_1 1.715(3) . ?
C4B_1 C5B_1 1.451(5) . ?
C5B_1 C6B_1 1.374(5) . ?
C5B_1 S2B_1 1.737(4) . ?
S2B_1 C8B_1 1.731(4) . ?
C6B_1 C7B_1 1.413(6) . ?
C6B_1 H6B_1 0.9500 . ?
C7B_1 C8B_1 1.373(5) . ?
C7B_1 H7B_1 0.9500 . ?
C8B_1 C9B_1 1.447(5) . ?
C9B_1 C10B_1 1.557(13) . ?
C9B_1 S3B_1 1.707(5) . ?
S3B_1 C12B_1 1.727(9) . ?
C12B_1 C11B_1 1.362(9) . ?
C12B_1 H12B_1 0.9500 . ?
C11B_1 C10B_1 1.294(13) . ?
C11B_1 H11B_1 0.9500 . ?
C10B_1 H10B_1 0.9500 . ?
C3A_1 C4A_1 1.420(14) . ?
C3A_1 C2A_1 1.471(17) . ?
C3A_1 H3A_1 0.9500 . ?
C2A_1 C1A_1 1.366(17) . ?
C2A_1 H2A_1 0.9500 . ?
C1A_1 S1A_1 1.648(11) . ?
C1A_1 H1A_1 0.9500 . ?
S1A_1 C4A_1 1.693(10) . ?
C4A_1 C5A_1 1.444(11) . ?
S2A_1 C8A_1 1.724(14) . ?
S2A_1 C5A_1 1.729(14) . ?
C5A_1 C6A_1 1.383(16) . ?
C6A_1 C7A_1 1.406(16) . ?
C6A_1 H6A_1 0.9500 . ?
C7A_1 C8A_1 1.380(15) . ?
C7A_1 H7A_1 0.9500 . ?
C8A_1 C9A_1 1.458(13) . ?
C9A_1 C10A_1 1.595(19) . ?
C9A_1 S3A_1 1.654(14) . ?
S3A_1 C12A_1 1.733(18) . ?
C12A_1 C11A_1 1.354(18) . ?
C12A_1 H12A_1 0.9500 . ?
C11A_1 C10A_1 1.29(2) . ?
C11A_1 H11A_1 0.9500 . ?
C10A_1 H10A_1 0.9500 . ?
C9C_1 C10C_1 1.593(19) . ?
C9C_1 S3C_1 1.594(8) . ?
S3C_1 C12C_1 1.749(16) . ?
C12C_1 C11C_1 1.357(15) . ?
C12C_1 H12C_1 0.9500 . ?
C11C_1 C10C_1 1.30(2) . ?
C11C_1 H11C_1 0.9500 . ?
C10C_1 H10C_1 0.9500 . ?
C3A_2 C4A_2 1.447(5) . ?
C3A_2 C2A_2 1.463(4) . ?
C3A_2 H3A_2 0.9500 . ?
C2A_2 C1A_2 1.364(5) . ?
C2A_2 H2A_2 0.9500 . ?
C1A_2 S1A_2 1.690(4) . ?
C1A_2 H1A_2 0.9500 . ?
S1A_2 C4A_2 1.714(3) . ?
C4A_2 C5A_2 1.449(5) . ?
C5A_2 C6A_2 1.376(5) . ?
C5A_2 S2A_2 1.728(3) . ?
S2A_2 C8A_2 1.737(3) . ?
C6A_2 C7A_2 1.412(5) . ?
C6A_2 H6A_2 0.9500 . ?
C7A_2 C8A_2 1.372(4) . ?
C7A_2 H7A_2 0.9500 . ?
C8A_2 C9A_2 1.446(4) . ?
C9A_2 C10A_2 1.389(4) . ?
C9A_2 S3A_2 1.731(3) . ?
S3A_2 C12A_2 1.707(4) . ?
C12A_2 C11A_2 1.344(5) . ?
C12A_2 H12A_2 0.9500 . ?
C11A_2 C10A_2 1.444(5) . ?
C11A_2 H11A_2 0.9500 . ?
C10A_2 H10A_2 0.9500 . ?
C3B_2 C2B_2 1.475(17) . ?
C3B_2 C4B_2 1.473(15) . ?
C3B_2 H3B_2 0.9500 . ?
C2B_2 C1B_2 1.362(17) . ?
C2B_2 H2B_2 0.9500 . ?
C1B_2 S1B_2 1.712(14) . ?
C1B_2 H1B_2 0.9500 . ?
S1B_2 C4B_2 1.652(13) . ?
C4B_2 C5B_2 1.462(12) . ?
C5B_2 C6B_2 1.382(17) . ?
C5B_2 S2B_2 1.734(15) . ?
S2B_2 C8B_2 1.736(16) . ?
C6B_2 C7B_2 1.413(16) . ?
C6B_2 H6B_2 0.9500 . ?
C7B_2 C8B_2 1.367(16) . ?
C7B_2 H7B_2 0.9500 . ?
C8B_2 C9B_2 1.446(6) . ?
C9B_2 C10B_2 1.403(15) . ?
C9B_2 S3B_2 1.733(13) . ?
S3B_2 C12B_2 1.727(14) . ?
C12B_2 C11B_2 1.327(17) . ?
C12B_2 H12B_2 0.9500 . ?
C11B_2 C10B_2 1.448(18) . ?
C11B_2 H11B_2 0.9500 . ?
C10B_2 H10B_2 0.9500 . ?
C3B_3 C4B_3 1.411(6) . ?
C3B_3 C2B_3 1.458(5) . ?
C3B_3 H3B_3 0.9500 . ?
C2B_3 C1B_3 1.361(6) . ?
C2B_3 H2B_3 0.9500 . ?
C1B_3 S1B_3 1.697(5) . ?
C1B_3 H1B_3 0.9500 . ?
S1B_3 C4B_3 1.732(4) . ?
C4B_3 C5B_3 1.450(6) . ?
C5B_3 C6B_3 1.362(5) . ?
C5B_3 S2B_3 1.736(3) . ?
S2B_3 C8B_3 1.735(4) . ?
C6B_3 C7B_3 1.422(5) . ?
C6B_3 H6B_3 0.9500 . ?
C7B_3 C8B_3 1.371(4) . ?
C7B_3 H7B_3 0.9500 . ?
C8B_3 C9B_3 1.449(5) . ?
C9B_3 C10B_3 1.441(14) . ?
C9B_3 S3B_3 1.688(5) . ?
S3B_3 C12B_3 1.692(9) . ?
C12B_3 C11B_3 1.366(11) . ?
C12B_3 H12B_3 0.9500 . ?
C11B_3 C10B_3 1.472(17) . ?
C11B_3 H11B_3 0.9500 . ?
C10B_3 H10B_3 0.9500 . ?
C3A_3 C4A_3 1.405(17) . ?
C3A_3 C2A_3 1.474(17) . ?
C3A_3 H3A_3 0.9500 . ?
C2A_3 C1A_3 1.353(19) . ?
C2A_3 H2A_3 0.9500 . ?
C1A_3 S1A_3 1.678(19) . ?
C1A_3 H1A_3 0.9500 . ?
S1A_3 C4A_3 1.750(16) . ?
C4A_3 C5A_3 1.447(14) . ?
C5A_3 C6A_3 1.377(16) . ?
C5A_3 S2A_3 1.732(14) . ?
S2A_3 C8A_3 1.709(14) . ?
C6A_3 C7A_3 1.401(16) . ?
C6A_3 H6A_3 0.9500 . ?
C7A_3 C8A_3 1.387(16) . ?
C7A_3 H7A_3 0.9500 . ?
C8A_3 C9A_3 1.443(13) . ?
C9A_3 C10A_3 1.47(2) . ?
C9A_3 S3A_3 1.641(15) . ?
S3A_3 C12A_3 1.694(18) . ?
C12A_3 C11A_3 1.359(19) . ?
C12A_3 H12A_3 0.9500 . ?
C11A_3 C10A_3 1.47(2) . ?
C11A_3 H11A_3 0.9500 . ?
C10A_3 H10A_3 0.9500 . ?
C9C_3 C10C_3 1.48(2) . ?
C9C_3 S3C_3 1.605(12) . ?
S3C_3 C12C_3 1.715(18) . ?
C12C_3 C11C_3 1.357(18) . ?
C12C_3 H12C_3 0.9500 . ?
C11C_3 C10C_3 1.47(2) . ?
C11C_3 H11C_3 0.9500 . ?
C10C_3 H10C_3 0.9500 . ?
C3_4 C4_4 1.452(4) . ?
C3_4 C2_4 1.465(4) . ?
C3_4 H3_4 0.9500 . ?
C2_4 C1_4 1.362(5) . ?
C2_4 H2_4 0.9500 . ?
C1_4 S1_4 1.688(4) . ?
C1_4 H1_4 0.9500 . ?
S1_4 C4_4 1.718(3) . ?
C4_4 C5_4 1.449(4) . ?
C5_4 C6_4 1.377(4) . ?
C5_4 S2_4 1.733(3) . ?
S2_4 C8_4 1.732(3) . ?
C6_4 C7_4 1.412(4) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.373(4) . ?
C7_4 H7_4 0.9500 . ?
C8_4 C9_4 1.455(4) . ?
C9_4 C10_4 1.403(4) . ?
C9_4 S3_4 1.722(3) . ?
S3_4 C12_4 1.707(3) . ?
C12_4 C11_4 1.361(4) . ?
C12_4 H12_4 0.9500 . ?
C11_4 C10_4 1.440(4) . ?
C11_4 H11_4 0.9500 . ?
C10_4 H10_4 0.9500 . ?
C3_5 C4_5 1.415(4) . ?
C3_5 C2_5 1.418(4) . ?
C3_5 H3_5 0.9500 . ?
C2_5 C1_5 1.367(5) . ?
C2_5 H2_5 0.9500 . ?
C1_5 S1_5 1.691(4) . ?
C1_5 H1_5 0.9500 . ?
S1_5 C4_5 1.727(3) . ?
C4_5 C5_5 1.449(4) . ?
C5_5 C6_5 1.371(4) . ?
C5_5 S2_5 1.731(3) . ?
S2_5 C8_5 1.738(3) . ?
C6_5 C7_5 1.415(4) . ?
C6_5 H6_5 0.9500 . ?
C7_5 C8_5 1.368(4) . ?
C7_5 H7_5 0.9500 . ?
C8_5 C9B_5 1.454(4) . ?
C8_5 C9A_5 1.454(4) . ?
C9A_5 C10A_5 1.458(10) . ?
C9A_5 S3A_5 1.674(3) . ?
S3A_5 C12A_5 1.721(8) . ?
C12A_5 C11A_5 1.378(9) . ?
C12A_5 H12A_5 0.9500 . ?
C11A_5 C10A_5 1.302(13) . ?
C11A_5 H11A_5 0.9500 . ?
C10A_5 H10A_5 0.9500 . ?
C9B_5 C10B_5 1.485(15) . ?
C9B_5 S3B_5 1.612(7) . ?
S3B_5 C12B_5 1.770(14) . ?
C12B_5 C11B_5 1.352(14) . ?
C12B_5 H12B_5 0.9500 . ?
C11B_5 C10B_5 1.304(19) . ?
C11B_5 H11B_5 0.9500 . ?
C10B_5 H10B_5 0.9500 . ?
C3_6 C4_6 1.425(4) . ?
C3_6 C2_6 1.452(4) . ?
C3_6 H3_6 0.9500 . ?
C2_6 C1_6 1.355(5) . ?
C2_6 H2_6 0.9500 . ?
C1_6 S1_6 1.696(4) . ?
C1_6 H1_6 0.9500 . ?
S1_6 C4_6 1.725(3) . ?
C4_6 C5_6 1.459(4) . ?
C5_6 C6_6 1.372(4) . ?
C5_6 S2_6 1.732(3) . ?
S2_6 C8_6 1.735(3) . ?
C6_6 C7_6 1.418(4) . ?
C6_6 H6_6 0.9500 . ?
C7_6 C8_6 1.374(4) . ?
C7_6 H7_6 0.9500 . ?
C8_6 C9_6 1.450(4) . ?
C9_6 C10_6 1.428(4) . ?
C9_6 S3_6 1.723(3) . ?
S3_6 C12_6 1.706(4) . ?
C12_6 C11_6 1.361(5) . ?
C12_6 H12_6 0.9500 . ?
C11_6 C10_6 1.449(4) . ?
C11_6 H11_6 0.9500 . ?
C10_6 H10_6 0.9500 . ?
C5B_7 C6B_7 1.382(5) . ?
C5B_7 C4B_7 1.438(5) . ?
C5B_7 S2B_7 1.734(4) . ?
S2B_7 C8B_7 1.736(4) . ?
C6B_7 C7B_7 1.415(5) . ?
C6B_7 H6B_7 0.9500 . ?
C7B_7 C8B_7 1.362(5) . ?
C7B_7 H7B_7 0.9500 . ?
C8B_7 C9B_7 1.444(5) . ?
C9B_7 C10B_7 1.488(8) . ?
C9B_7 S3B_7 1.673(5) . ?
S3B_7 C12B_7 1.698(8) . ?
C12B_7 C11B_7 1.375(9) . ?
C12B_7 H12B_7 0.9500 . ?
C11B_7 C10B_7 1.504(11) . ?
C11B_7 H11B_7 0.9500 . ?
C10B_7 H10B_7 0.9500 . ?
C3B_7 C4B_7 1.394(8) . ?
C3B_7 C2B_7 1.447(7) . ?
C3B_7 H3B_7 0.9500 . ?
C2B_7 C1B_7 1.358(6) . ?
C2B_7 H2B_7 0.9500 . ?
C1B_7 S1B_7 1.711(6) . ?
C1B_7 H1B_7 0.9500 . ?
S1B_7 C4B_7 1.720(4) . ?
C3C_7 C2C_7 1.44(2) . ?
C3C_7 C4C_7 1.42(2) . ?
C3C_7 H3C_7 0.9500 . ?
C2C_7 C1C_7 1.360(18) . ?
C2C_7 S1C_7 2.35(6) . ?
C2C_7 H2C_7 0.9500 . ?
C1C_7 S1C_7 1.696(19) . ?
C1C_7 H1C_7 0.9500 . ?
S1C_7 C4C_7 1.633(16) . ?
C3A_7 C4A_7 1.415(17) . ?
C3A_7 C2A_7 1.439(17) . ?
C3A_7 H3A_7 0.9500 . ?
C2A_7 C1A_7 1.371(6) . ?
C2A_7 H2A_7 0.9500 . ?
C1A_7 S1A_7 1.697(16) . ?
C1A_7 H1A_7 0.9500 . ?
S1A_7 C4A_7 1.709(15) . ?
C4A_7 C5A_7 1.443(13) . ?
C5A_7 C6A_7 1.392(16) . ?
C5A_7 S2A_7 1.740(14) . ?
S2A_7 C8A_7 1.735(15) . ?
C6A_7 C7A_7 1.413(16) . ?
C6A_7 H6A_7 0.9500 . ?
C7A_7 C8A_7 1.373(16) . ?
C7A_7 H7A_7 0.9500 . ?
C8A_7 C9A_7 1.441(13) . ?
C9A_7 C10A_7 1.522(17) . ?
C9A_7 S3A_7 1.644(14) . ?
S3A_7 C12A_7 1.666(16) . ?
C12A_7 C11A_7 1.376(18) . ?
C12A_7 H12A_7 0.9500 . ?
C11A_7 C10A_7 1.485(19) . ?
C11A_7 H11A_7 0.9500 . ?
C10A_7 H10A_7 0.9500 . ?
C9C_7 C10C_7 1.523(15) . ?
C9C_7 S3C_7 1.628(7) . ?
S3C_7 C12C_7 1.635(11) . ?
C12C_7 C11C_7 1.379(14) . ?
C12C_7 H12C_7 0.9500 . ?
C11C_7 C10C_7 1.486(16) . ?
C11C_7 H11C_7 0.9500 . ?
C10C_7 H10C_7 0.9500 . ?
C9D_7 C10D_7 1.35(5) . ?
C9D_7 S3D_7 1.79(3) . ?
S3D_7 C12D_7 1.61(6) . ?
C12D_7 C11D_7 1.38(6) . ?
C12D_7 H12D_7 0.9500 . ?
C11D_7 C10D_7 1.57(6) . ?
C11D_7 H11D_7 0.9500 . ?
C10D_7 H10D_7 0.9500 . ?
C3_8 C4_8 1.420(4) . ?
C3_8 C2_8 1.437(4) . ?
C3_8 H3_8 0.9500 . ?
C2_8 C1_8 1.363(5) . ?
C2_8 H2_8 0.9500 . ?
C1_8 S1_8 1.699(4) . ?
C1_8 H1_8 0.9500 . ?
S1_8 C4_8 1.724(3) . ?
C4_8 C5_8 1.447(4) . ?
C5_8 C6_8 1.368(4) . ?
C5_8 S2_8 1.739(3) . ?
S2_8 C8_8 1.728(3) . ?
C6_8 C7_8 1.414(4) . ?
C6_8 H6_8 0.9500 . ?
C7_8 C8_8 1.379(4) . ?
C7_8 H7_8 0.9500 . ?
C8_8 C9B_8 1.454(4) . ?
C8_8 C9A_8 1.454(4) . ?
C9A_8 C10A_8 1.459(12) . ?
C9A_8 S3A_8 1.679(4) . ?
S3A_8 C12A_8 1.714(8) . ?
C12A_8 C11A_8 1.367(9) . ?
C12A_8 H12A_8 0.9500 . ?
C11A_8 C10A_8 1.373(14) . ?
C11A_8 H11A_8 0.9500 . ?
C10A_8 H10A_8 0.9500 . ?
C9B_8 C10B_8 1.487(16) . ?
C9B_8 S3B_8 1.613(7) . ?
S3B_8 C12B_8 1.737(14) . ?
C12B_8 C11B_8 1.372(14) . ?
C12B_8 H12B_8 0.9500 . ?
C11B_8 C10B_8 1.354(19) . ?
C11B_8 H11B_8 0.9500 . ?
C10B_8 H10B_8 0.9500 . ?
C4A_9 C5_9 1.447(4) . ?
C4A_9 C3A_9 1.467(13) . ?
C4A_9 S1A_9 1.651(3) . ?
C3A_9 C2A_9 1.430(14) . ?
C3A_9 H3A_9 0.9500 . ?
C2A_9 C1A_9 1.383(10) . ?
C2A_9 H2A_9 0.9500 . ?
C1A_9 S1A_9 1.647(8) . ?
C1A_9 H1A_9 0.9500 . ?
C4B_9 C5_9 1.447(4) . ?
C4B_9 C3B_9 1.492(18) . ?
C4B_9 S1B_9 1.627(8) . ?
C3B_9 C2B_9 1.42(2) . ?
C3B_9 H3B_9 0.9500 . ?
C2B_9 C1B_9 1.360(16) . ?
C2B_9 H2B_9 0.9500 . ?
C1B_9 S1B_9 1.676(16) . ?
C1B_9 H1B_9 0.9500 . ?
C5_9 C6_9 1.376(4) . ?
C5_9 S2_9 1.734(3) . ?
S2_9 C8_9 1.735(3) . ?
C6_9 C7_9 1.409(4) . ?
C6_9 H6_9 0.9500 . ?
C7_9 C8_9 1.371(4) . ?
C7_9 H7_9 0.9500 . ?
C8_9 C9_9 1.446(4) . ?
C9_9 C10_9 1.408(4) . ?
C9_9 S3_9 1.720(3) . ?
S3_9 C12_9 1.701(4) . ?
C12_9 C11_9 1.359(5) . ?
C12_9 H12_9 0.9500 . ?
C11_9 C10_9 1.427(4) . ?
C11_9 H11_9 0.9500 . ?
C10_9 H10_9 0.9500 . ?
C3A_10 C2A_10 1.416(6) . ?
C3A_10 C4A_10 1.427(6) . ?
C3A_10 H3A_10 0.9500 . ?
C2A_10 C1A_10 1.358(6) . ?
C2A_10 H2A_10 0.9500 . ?
C1A_10 S1A_10 1.709(5) . ?
C1A_10 H1A_10 0.9500 . ?
S1A_10 C4A_10 1.731(4) . ?
C4A_10 C5A_10 1.446(5) . ?
C5A_10 C6A_10 1.373(5) . ?
C5A_10 S2A_10 1.730(4) . ?
S2A_10 C8A_10 1.735(4) . ?
C6A_10 C7A_10 1.414(5) . ?
C6A_10 H6A_10 0.9500 . ?
C7A_10 C8A_10 1.376(5) . ?
C7A_10 H7A_10 0.9500 . ?
C8A_10 C9A_10 1.435(6) . ?
C9A_10 C10A_10 1.415(9) . ?
C9A_10 S3A_10 1.712(4) . ?
S3A_10 C12A_10 1.702(7) . ?
C12A_10 C11A_10 1.366(8) . ?
C12A_10 H12A_10 0.9500 . ?
C11A_10 C10A_10 1.449(11) . ?
C11A_10 H11A_10 0.9500 . ?
C10A_10 H10A_10 0.9500 . ?
C9B_10 C10B_10 1.409(16) . ?
C9B_10 S3B_10 1.647(13) . ?
S3B_10 C12B_10 1.718(18) . ?
C12B_10 C11B_10 1.379(18) . ?
C12B_10 H12B_10 0.9500 . ?
C11B_10 C10B_10 1.467(19) . ?
C11B_10 H11B_10 0.9500 . ?
C10B_10 H10B_10 0.9500 . ?
C3C_10 C4C_10 1.423(17) . ?
C3C_10 C2C_10 1.439(18) . ?
C3C_10 H3C_10 0.9500 . ?
C2C_10 C1C_10 1.356(18) . ?
C2C_10 H2C_10 0.9500 . ?
C1C_10 S1C_10 1.694(18) . ?
C1C_10 H1C_10 0.9500 . ?
S1C_10 C4C_10 1.733(17) . ?
C4C_10 C5C_10 1.449(14) . ?
C5C_10 C6C_10 1.389(16) . ?
C5C_10 S2C_10 1.725(16) . ?
S2C_10 C8C_10 1.719(15) . ?
C6C_10 C7C_10 1.411(17) . ?
C6C_10 H6C_10 0.9500 . ?
C7C_10 C8C_10 1.382(16) . ?
C7C_10 H7C_10 0.9500 . ?
C8C_10 C9C_10 1.444(14) . ?
C9C_10 C10C_10 1.421(17) . ?
C9C_10 S3C_10 1.678(14) . ?
S3C_10 C12C_10 1.708(18) . ?
C12C_10 C11C_10 1.370(19) . ?
C12C_10 H12C_10 0.9500 . ?
C11C_10 C10C_10 1.449(19) . ?
C11C_10 H11C_10 0.9500 . ?
C10C_10 H10C_10 0.9500 . ?
C3_11 C4_11 1.422(4) . ?
C3_11 C2_11 1.470(5) . ?
C3_11 H3_11 0.9500 . ?
C2_11 C1_11 1.373(5) . ?
C2_11 H2_11 0.9500 . ?
C1_11 S1_11 1.704(5) . ?
C1_11 H1_11 0.9500 . ?
S1_11 C4_11 1.727(4) . ?
C4_11 C5_11 1.450(4) . ?
C5_11 C6_11 1.370(4) . ?
C5_11 S2_11 1.734(4) . ?
S2_11 C8_11 1.738(4) . ?
C6_11 C7_11 1.423(4) . ?
C6_11 H6_11 0.9500 . ?
C7_11 C8_11 1.388(4) . ?
C7_11 H7_11 0.9500 . ?
C8_11 C9_11 1.440(4) . ?
C9_11 C10_11 1.397(5) . ?
C9_11 S3_11 1.727(4) . ?
S3_11 C12_11 1.708(5) . ?
C12_11 C11_11 1.361(5) . ?
C12_11 H12_11 0.9500 . ?
C11_11 C10_11 1.411(5) . ?
C11_11 H11_11 0.9500 . ?
C10_11 H10_11 0.9500 . ?
 
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
C4B_1 C3B_1 C2B_1 107.6(4) . . ?
C4B_1 C3B_1 H3B_1 126.2 . . ?
C2B_1 C3B_1 H3B_1 126.2 . . ?
C1B_1 C2B_1 C3B_1 115.0(5) . . ?
C1B_1 C2B_1 H2B_1 122.5 . . ?
C3B_1 C2B_1 H2B_1 122.5 . . ?
C2B_1 C1B_1 S1B_1 111.6(3) . . ?
C2B_1 C1B_1 H1B_1 124.2 . . ?
S1B_1 C1B_1 H1B_1 124.2 . . ?
C1B_1 S1B_1 C4B_1 92.80(19) . . ?
C3B_1 C4B_1 C5B_1 126.0(3) . . ?
C3B_1 C4B_1 S1B_1 113.0(3) . . ?
C5B_1 C4B_1 S1B_1 120.9(2) . . ?
C6B_1 C5B_1 C4B_1 128.4(3) . . ?
C6B_1 C5B_1 S2B_1 110.6(3) . . ?
C4B_1 C5B_1 S2B_1 121.0(2) . . ?
C8B_1 S2B_1 C5B_1 92.06(18) . . ?
C5B_1 C6B_1 C7B_1 113.3(4) . . ?
C5B_1 C6B_1 H6B_1 123.3 . . ?
C7B_1 C6B_1 H6B_1 123.3 . . ?
C8B_1 C7B_1 C6B_1 113.1(3) . . ?
C8B_1 C7B_1 H7B_1 123.5 . . ?
C6B_1 C7B_1 H7B_1 123.5 . . ?
C7B_1 C8B_1 C9B_1 127.7(4) . . ?
C7B_1 C8B_1 S2B_1 110.9(3) . . ?
C9B_1 C8B_1 S2B_1 121.4(3) . . ?
C8B_1 C9B_1 C10B_1 129.9(5) . . ?
C8B_1 C9B_1 S3B_1 122.3(3) . . ?
C10B_1 C9B_1 S3B_1 107.8(4) . . ?
C9B_1 S3B_1 C12B_1 92.9(3) . . ?
C11B_1 C12B_1 S3B_1 110.9(5) . . ?
C11B_1 C12B_1 H12B_1 124.6 . . ?
S3B_1 C12B_1 H12B_1 124.6 . . ?
C10B_1 C11B_1 C12B_1 118.5(8) . . ?
C10B_1 C11B_1 H11B_1 120.7 . . ?
C12B_1 C11B_1 H11B_1 120.7 . . ?
C11B_1 C10B_1 C9B_1 109.9(7) . . ?
C11B_1 C10B_1 H10B_1 125.1 . . ?
C9B_1 C10B_1 H10B_1 125.1 . . ?
C4A_1 C3A_1 C2A_1 107.2(11) . . ?
C4A_1 C3A_1 H3A_1 126.4 . . ?
C2A_1 C3A_1 H3A_1 126.4 . . ?
C1A_1 C2A_1 C3A_1 114.3(12) . . ?
C1A_1 C2A_1 H2A_1 122.8 . . ?
C3A_1 C2A_1 H2A_1 122.8 . . ?
C2A_1 C1A_1 S1A_1 111.3(8) . . ?
C2A_1 C1A_1 H1A_1 124.3 . . ?
S1A_1 C1A_1 H1A_1 124.3 . . ?
C1A_1 S1A_1 C4A_1 94.7(5) . . ?
C3A_1 C4A_1 C5A_1 125.6(9) . . ?
C3A_1 C4A_1 S1A_1 112.0(8) . . ?
C5A_1 C4A_1 S1A_1 122.3(7) . . ?
C8A_1 S2A_1 C5A_1 92.1(6) . . ?
C6A_1 C5A_1 C4A_1 126.1(12) . . ?
C6A_1 C5A_1 S2A_1 111.2(9) . . ?
C4A_1 C5A_1 S2A_1 122.5(10) . . ?
C5A_1 C6A_1 C7A_1 112.2(11) . . ?
C5A_1 C6A_1 H6A_1 123.9 . . ?
C7A_1 C6A_1 H6A_1 123.9 . . ?
C8A_1 C7A_1 C6A_1 113.8(11) . . ?
C8A_1 C7A_1 H7A_1 123.1 . . ?
C6A_1 C7A_1 H7A_1 123.1 . . ?
C7A_1 C8A_1 C9A_1 125.6(12) . . ?
C7A_1 C8A_1 S2A_1 110.6(9) . . ?
C9A_1 C8A_1 S2A_1 123.8(10) . . ?
C8A_1 C9A_1 C10A_1 124.5(13) . . ?
C8A_1 C9A_1 S3A_1 126.8(11) . . ?
C10A_1 C9A_1 S3A_1 108.7(9) . . ?
C9A_1 S3A_1 C12A_1 93.7(8) . . ?
C11A_1 C12A_1 S3A_1 109.8(13) . . ?
C11A_1 C12A_1 H12A_1 125.1 . . ?
S3A_1 C12A_1 H12A_1 125.1 . . ?
C10A_1 C11A_1 C12A_1 119.6(19) . . ?
C10A_1 C11A_1 H11A_1 120.2 . . ?
C12A_1 C11A_1 H11A_1 120.2 . . ?
C11A_1 C10A_1 C9A_1 107.2(14) . . ?
C11A_1 C10A_1 H10A_1 126.4 . . ?
C9A_1 C10A_1 H10A_1 126.4 . . ?
C10C_1 C9C_1 S3C_1 110.5(7) . . ?
C9C_1 S3C_1 C12C_1 94.4(7) . . ?
C11C_1 C12C_1 S3C_1 108.0(12) . . ?
C11C_1 C12C_1 H12C_1 126.0 . . ?
S3C_1 C12C_1 H12C_1 126.0 . . ?
C10C_1 C11C_1 C12C_1 120.0(16) . . ?
C10C_1 C11C_1 H11C_1 120.0 . . ?
C12C_1 C11C_1 H11C_1 120.0 . . ?
C11C_1 C10C_1 C9C_1 105.6(12) . . ?
C11C_1 C10C_1 H10C_1 127.2 . . ?
C9C_1 C10C_1 H10C_1 127.2 . . ?
C4A_2 C3A_2 C2A_2 107.6(3) . . ?
C4A_2 C3A_2 H3A_2 126.2 . . ?
C2A_2 C3A_2 H3A_2 126.2 . . ?
C1A_2 C2A_2 C3A_2 114.4(3) . . ?
C1A_2 C2A_2 H2A_2 122.8 . . ?
C3A_2 C2A_2 H2A_2 122.8 . . ?
C2A_2 C1A_2 S1A_2 112.8(3) . . ?
C2A_2 C1A_2 H1A_2 123.6 . . ?
S1A_2 C1A_2 H1A_2 123.6 . . ?
C1A_2 S1A_2 C4A_2 92.87(18) . . ?
C5A_2 C4A_2 C3A_2 126.4(3) . . ?
C5A_2 C4A_2 S1A_2 121.2(3) . . ?
C3A_2 C4A_2 S1A_2 112.4(2) . . ?
C6A_2 C5A_2 C4A_2 127.9(3) . . ?
C6A_2 C5A_2 S2A_2 110.3(3) . . ?
C4A_2 C5A_2 S2A_2 121.7(3) . . ?
C5A_2 S2A_2 C8A_2 92.50(17) . . ?
C5A_2 C6A_2 C7A_2 113.6(3) . . ?
C5A_2 C6A_2 H6A_2 123.2 . . ?
C7A_2 C6A_2 H6A_2 123.2 . . ?
C8A_2 C7A_2 C6A_2 113.3(3) . . ?
C8A_2 C7A_2 H7A_2 123.4 . . ?
C6A_2 C7A_2 H7A_2 123.4 . . ?
C7A_2 C8A_2 C9A_2 128.7(3) . . ?
C7A_2 C8A_2 S2A_2 110.4(3) . . ?
C9A_2 C8A_2 S2A_2 120.9(2) . . ?
C10A_2 C9A_2 C8A_2 127.3(3) . . ?
C10A_2 C9A_2 S3A_2 111.7(2) . . ?
C8A_2 C9A_2 S3A_2 120.9(2) . . ?
C12A_2 S3A_2 C9A_2 91.88(16) . . ?
C11A_2 C12A_2 S3A_2 112.3(3) . . ?
C11A_2 C12A_2 H12A_2 123.9 . . ?
S3A_2 C12A_2 H12A_2 123.9 . . ?
C12A_2 C11A_2 C10A_2 113.9(3) . . ?
C12A_2 C11A_2 H11A_2 123.0 . . ?
C10A_2 C11A_2 H11A_2 123.0 . . ?
C9A_2 C10A_2 C11A_2 110.2(3) . . ?
C9A_2 C10A_2 H10A_2 124.9 . . ?
C11A_2 C10A_2 H10A_2 124.9 . . ?
C2B_2 C3B_2 C4B_2 106.1(10) . . ?
C2B_2 C3B_2 H3B_2 126.9 . . ?
C4B_2 C3B_2 H3B_2 126.9 . . ?
C1B_2 C2B_2 C3B_2 115.0(11) . . ?
C1B_2 C2B_2 H2B_2 122.5 . . ?
C3B_2 C2B_2 H2B_2 122.5 . . ?
C2B_2 C1B_2 S1B_2 111.0(9) . . ?
C2B_2 C1B_2 H1B_2 124.5 . . ?
S1B_2 C1B_2 H1B_2 124.5 . . ?
C4B_2 S1B_2 C1B_2 94.3(6) . . ?
C5B_2 C4B_2 C3B_2 121.9(10) . . ?
C5B_2 C4B_2 S1B_2 124.6(8) . . ?
C3B_2 C4B_2 S1B_2 113.4(8) . . ?
C6B_2 C5B_2 C4B_2 124.9(13) . . ?
C6B_2 C5B_2 S2B_2 110.5(10) . . ?
C4B_2 C5B_2 S2B_2 124.5(11) . . ?
C5B_2 S2B_2 C8B_2 91.7(7) . . ?
C5B_2 C6B_2 C7B_2 112.8(12) . . ?
C5B_2 C6B_2 H6B_2 123.6 . . ?
C7B_2 C6B_2 H6B_2 123.6 . . ?
C8B_2 C7B_2 C6B_2 113.2(12) . . ?
C8B_2 C7B_2 H7B_2 123.4 . . ?
C6B_2 C7B_2 H7B_2 123.4 . . ?
C7B_2 C8B_2 C9B_2 129.5(14) . . ?
C7B_2 C8B_2 S2B_2 111.0(8) . . ?
C9B_2 C8B_2 S2B_2 119.5(11) . . ?
C10B_2 C9B_2 C8B_2 125.2(11) . . ?
C10B_2 C9B_2 S3B_2 110.0(9) . . ?
C8B_2 C9B_2 S3B_2 120.0(9) . . ?
C12B_2 S3B_2 C9B_2 91.1(6) . . ?
C11B_2 C12B_2 S3B_2 112.1(8) . . ?
C11B_2 C12B_2 H12B_2 124.0 . . ?
S3B_2 C12B_2 H12B_2 124.0 . . ?
C12B_2 C11B_2 C10B_2 113.6(13) . . ?
C12B_2 C11B_2 H11B_2 123.2 . . ?
C10B_2 C11B_2 H11B_2 123.2 . . ?
C9B_2 C10B_2 C11B_2 108.9(13) . . ?
C9B_2 C10B_2 H10B_2 125.6 . . ?
C11B_2 C10B_2 H10B_2 125.6 . . ?
C4B_3 C3B_3 C2B_3 109.4(4) . . ?
C4B_3 C3B_3 H3B_3 125.3 . . ?
C2B_3 C3B_3 H3B_3 125.3 . . ?
C1B_3 C2B_3 C3B_3 113.8(4) . . ?
C1B_3 C2B_3 H2B_3 123.1 . . ?
C3B_3 C2B_3 H2B_3 123.1 . . ?
C2B_3 C1B_3 S1B_3 112.5(4) . . ?
C2B_3 C1B_3 H1B_3 123.7 . . ?
S1B_3 C1B_3 H1B_3 123.7 . . ?
C1B_3 S1B_3 C4B_3 92.5(3) . . ?
C3B_3 C4B_3 C5B_3 127.7(4) . . ?
C3B_3 C4B_3 S1B_3 111.9(4) . . ?
C5B_3 C4B_3 S1B_3 120.4(3) . . ?
C6B_3 C5B_3 C4B_3 129.4(3) . . ?
C6B_3 C5B_3 S2B_3 111.1(3) . . ?
C4B_3 C5B_3 S2B_3 119.5(3) . . ?
C8B_3 S2B_3 C5B_3 91.71(16) . . ?
C5B_3 C6B_3 C7B_3 113.4(3) . . ?
C5B_3 C6B_3 H6B_3 123.3 . . ?
C7B_3 C6B_3 H6B_3 123.3 . . ?
C8B_3 C7B_3 C6B_3 112.6(3) . . ?
C8B_3 C7B_3 H7B_3 123.7 . . ?
C6B_3 C7B_3 H7B_3 123.7 . . ?
C7B_3 C8B_3 C9B_3 127.1(3) . . ?
C7B_3 C8B_3 S2B_3 111.2(3) . . ?
C9B_3 C8B_3 S2B_3 121.6(3) . . ?
C10B_3 C9B_3 C8B_3 125.4(7) . . ?
C10B_3 C9B_3 S3B_3 112.8(6) . . ?
C8B_3 C9B_3 S3B_3 121.8(3) . . ?
C9B_3 S3B_3 C12B_3 93.4(3) . . ?
C11B_3 C12B_3 S3B_3 112.5(5) . . ?
C11B_3 C12B_3 H12B_3 123.8 . . ?
S3B_3 C12B_3 H12B_3 123.8 . . ?
C12B_3 C11B_3 C10B_3 113.5(7) . . ?
C12B_3 C11B_3 H11B_3 123.2 . . ?
C10B_3 C11B_3 H11B_3 123.2 . . ?
C9B_3 C10B_3 C11B_3 107.8(10) . . ?
C9B_3 C10B_3 H10B_3 126.1 . . ?
C11B_3 C10B_3 H10B_3 126.1 . . ?
C4A_3 C3A_3 C2A_3 109.6(11) . . ?
C4A_3 C3A_3 H3A_3 125.2 . . ?
C2A_3 C3A_3 H3A_3 125.2 . . ?
C1A_3 C2A_3 C3A_3 113.4(13) . . ?
C1A_3 C2A_3 H2A_3 123.3 . . ?
C3A_3 C2A_3 H2A_3 123.3 . . ?
C2A_3 C1A_3 S1A_3 112.5(13) . . ?
C2A_3 C1A_3 H1A_3 123.7 . . ?
S1A_3 C1A_3 H1A_3 123.7 . . ?
C1A_3 S1A_3 C4A_3 93.1(8) . . ?
C3A_3 C4A_3 C5A_3 129.7(14) . . ?
C3A_3 C4A_3 S1A_3 110.6(9) . . ?
C5A_3 C4A_3 S1A_3 119.6(13) . . ?
C6A_3 C5A_3 C4A_3 127.1(13) . . ?
C6A_3 C5A_3 S2A_3 109.9(9) . . ?
C4A_3 C5A_3 S2A_3 123.0(11) . . ?
C8A_3 S2A_3 C5A_3 92.2(7) . . ?
C5A_3 C6A_3 C7A_3 114.3(12) . . ?
C5A_3 C6A_3 H6A_3 122.9 . . ?
C7A_3 C6A_3 H6A_3 122.9 . . ?
C8A_3 C7A_3 C6A_3 111.5(11) . . ?
C8A_3 C7A_3 H7A_3 124.2 . . ?
C6A_3 C7A_3 H7A_3 124.2 . . ?
C7A_3 C8A_3 C9A_3 124.4(13) . . ?
C7A_3 C8A_3 S2A_3 111.8(9) . . ?
C9A_3 C8A_3 S2A_3 123.7(11) . . ?
C8A_3 C9A_3 C10A_3 123.7(15) . . ?
C8A_3 C9A_3 S3A_3 123.0(13) . . ?
C10A_3 C9A_3 S3A_3 113.1(9) . . ?
C9A_3 S3A_3 C12A_3 94.6(8) . . ?
C11A_3 C12A_3 S3A_3 111.6(12) . . ?
C11A_3 C12A_3 H12A_3 124.2 . . ?
S3A_3 C12A_3 H12A_3 124.2 . . ?
C12A_3 C11A_3 C10A_3 114.2(13) . . ?
C12A_3 C11A_3 H11A_3 122.9 . . ?
C10A_3 C11A_3 H11A_3 122.9 . . ?
C11A_3 C10A_3 C9A_3 106.4(14) . . ?
C11A_3 C10A_3 H10A_3 126.8 . . ?
C9A_3 C10A_3 H10A_3 126.8 . . ?
C10C_3 C9C_3 S3C_3 113.5(9) . . ?
C9C_3 S3C_3 C12C_3 95.4(7) . . ?
C11C_3 C12C_3 S3C_3 110.2(12) . . ?
C11C_3 C12C_3 H12C_3 124.9 . . ?
S3C_3 C12C_3 H12C_3 124.9 . . ?
C12C_3 C11C_3 C10C_3 114.6(14) . . ?
C12C_3 C11C_3 H11C_3 122.7 . . ?
C10C_3 C11C_3 H11C_3 122.7 . . ?
C11C_3 C10C_3 C9C_3 106.1(14) . . ?
C11C_3 C10C_3 H10C_3 127.0 . . ?
C9C_3 C10C_3 H10C_3 127.0 . . ?
C4_4 C3_4 C2_4 107.1(3) . . ?
C4_4 C3_4 H3_4 126.4 . . ?
C2_4 C3_4 H3_4 126.4 . . ?
C1_4 C2_4 C3_4 114.7(3) . . ?
C1_4 C2_4 H2_4 122.7 . . ?
C3_4 C2_4 H2_4 122.7 . . ?
C2_4 C1_4 S1_4 112.9(3) . . ?
C2_4 C1_4 H1_4 123.5 . . ?
S1_4 C1_4 H1_4 123.5 . . ?
C1_4 S1_4 C4_4 92.75(16) . . ?
C5_4 C4_4 C3_4 126.5(3) . . ?
C5_4 C4_4 S1_4 121.0(2) . . ?
C3_4 C4_4 S1_4 112.5(2) . . ?
C6_4 C5_4 C4_4 128.7(3) . . ?
C6_4 C5_4 S2_4 111.0(2) . . ?
C4_4 C5_4 S2_4 120.2(2) . . ?
C8_4 S2_4 C5_4 91.88(14) . . ?
C5_4 C6_4 C7_4 112.8(3) . . ?
C5_4 C6_4 H6_4 123.6 . . ?
C7_4 C6_4 H6_4 123.6 . . ?
C8_4 C7_4 C6_4 113.4(3) . . ?
C8_4 C7_4 H7_4 123.3 . . ?
C6_4 C7_4 H7_4 123.3 . . ?
C7_4 C8_4 C9_4 129.0(3) . . ?
C7_4 C8_4 S2_4 110.9(2) . . ?
C9_4 C8_4 S2_4 120.1(2) . . ?
C10_4 C9_4 C8_4 127.1(3) . . ?
C10_4 C9_4 S3_4 111.9(2) . . ?
C8_4 C9_4 S3_4 121.0(2) . . ?
C12_4 S3_4 C9_4 92.06(15) . . ?
C11_4 C12_4 S3_4 112.4(2) . . ?
C11_4 C12_4 H12_4 123.8 . . ?
S3_4 C12_4 H12_4 123.8 . . ?
C12_4 C11_4 C10_4 113.4(3) . . ?
C12_4 C11_4 H11_4 123.3 . . ?
C10_4 C11_4 H11_4 123.3 . . ?
C9_4 C10_4 C11_4 110.3(3) . . ?
C9_4 C10_4 H10_4 124.9 . . ?
C11_4 C10_4 H10_4 124.9 . . ?
C4_5 C3_5 C2_5 111.4(3) . . ?
C4_5 C3_5 H3_5 124.3 . . ?
C2_5 C3_5 H3_5 124.3 . . ?
C1_5 C2_5 C3_5 112.9(3) . . ?
C1_5 C2_5 H2_5 123.5 . . ?
C3_5 C2_5 H2_5 123.5 . . ?
C2_5 C1_5 S1_5 112.8(3) . . ?
C2_5 C1_5 H1_5 123.6 . . ?
S1_5 C1_5 H1_5 123.6 . . ?
C1_5 S1_5 C4_5 92.48(16) . . ?
C3_5 C4_5 C5_5 128.5(3) . . ?
C3_5 C4_5 S1_5 110.4(2) . . ?
C5_5 C4_5 S1_5 121.0(2) . . ?
C6_5 C5_5 C4_5 129.0(3) . . ?
C6_5 C5_5 S2_5 111.1(2) . . ?
C4_5 C5_5 S2_5 119.9(2) . . ?
C5_5 S2_5 C8_5 91.84(15) . . ?
C5_5 C6_5 C7_5 113.0(3) . . ?
C5_5 C6_5 H6_5 123.5 . . ?
C7_5 C6_5 H6_5 123.5 . . ?
C8_5 C7_5 C6_5 113.3(3) . . ?
C8_5 C7_5 H7_5 123.3 . . ?
C6_5 C7_5 H7_5 123.3 . . ?
C7_5 C8_5 C9B_5 128.2(3) . . ?
C7_5 C8_5 C9A_5 128.2(3) . . ?
C7_5 C8_5 S2_5 110.8(2) . . ?
C9B_5 C8_5 S2_5 121.0(2) . . ?
C9A_5 C8_5 S2_5 121.0(2) . . ?
C8_5 C9A_5 C10A_5 130.0(5) . . ?
C8_5 C9A_5 S3A_5 121.7(2) . . ?
C10A_5 C9A_5 S3A_5 108.3(4) . . ?
C9A_5 S3A_5 C12A_5 92.8(2) . . ?
C11A_5 C12A_5 S3A_5 110.7(5) . . ?
C11A_5 C12A_5 H12A_5 124.6 . . ?
S3A_5 C12A_5 H12A_5 124.6 . . ?
C10A_5 C11A_5 C12A_5 113.6(7) . . ?
C10A_5 C11A_5 H11A_5 123.2 . . ?
C12A_5 C11A_5 H11A_5 123.2 . . ?
C11A_5 C10A_5 C9A_5 114.5(7) . . ?
C11A_5 C10A_5 H10A_5 122.7 . . ?
C9A_5 C10A_5 H10A_5 122.7 . . ?
C8_5 C9B_5 C10B_5 126.2(8) . . ?
C8_5 C9B_5 S3B_5 123.3(3) . . ?
C10B_5 C9B_5 S3B_5 110.4(7) . . ?
C9B_5 S3B_5 C12B_5 91.9(6) . . ?
C11B_5 C12B_5 S3B_5 110.8(11) . . ?
C11B_5 C12B_5 H12B_5 124.6 . . ?
S3B_5 C12B_5 H12B_5 124.6 . . ?
C10B_5 C11B_5 C12B_5 113.6(13) . . ?
C10B_5 C11B_5 H11B_5 123.2 . . ?
C12B_5 C11B_5 H11B_5 123.2 . . ?
C11B_5 C10B_5 C9B_5 113.1(12) . . ?
C11B_5 C10B_5 H10B_5 123.4 . . ?
C9B_5 C10B_5 H10B_5 123.4 . . ?
C4_6 C3_6 C2_6 108.8(3) . . ?
C4_6 C3_6 H3_6 125.6 . . ?
C2_6 C3_6 H3_6 125.6 . . ?
C1_6 C2_6 C3_6 114.3(3) . . ?
C1_6 C2_6 H2_6 122.8 . . ?
C3_6 C2_6 H2_6 122.8 . . ?
C2_6 C1_6 S1_6 112.5(3) . . ?
C2_6 C1_6 H1_6 123.8 . . ?
S1_6 C1_6 H1_6 123.8 . . ?
C1_6 S1_6 C4_6 92.58(17) . . ?
C3_6 C4_6 C5_6 127.2(3) . . ?
C3_6 C4_6 S1_6 111.8(2) . . ?
C5_6 C4_6 S1_6 121.0(2) . . ?
C6_6 C5_6 C4_6 128.8(3) . . ?
C6_6 C5_6 S2_6 111.3(2) . . ?
C4_6 C5_6 S2_6 119.9(2) . . ?
C5_6 S2_6 C8_6 92.12(15) . . ?
C5_6 C6_6 C7_6 112.5(3) . . ?
C5_6 C6_6 H6_6 123.8 . . ?
C7_6 C6_6 H6_6 123.8 . . ?
C8_6 C7_6 C6_6 113.8(3) . . ?
C8_6 C7_6 H7_6 123.1 . . ?
C6_6 C7_6 H7_6 123.1 . . ?
C7_6 C8_6 C9_6 129.6(3) . . ?
C7_6 C8_6 S2_6 110.3(2) . . ?
C9_6 C8_6 S2_6 120.1(2) . . ?
C10_6 C9_6 C8_6 126.8(3) . . ?
C10_6 C9_6 S3_6 112.7(2) . . ?
C8_6 C9_6 S3_6 120.4(2) . . ?
C12_6 S3_6 C9_6 92.08(16) . . ?
C11_6 C12_6 S3_6 112.3(3) . . ?
C11_6 C12_6 H12_6 123.9 . . ?
S3_6 C12_6 H12_6 123.9 . . ?
C12_6 C11_6 C10_6 114.8(3) . . ?
C12_6 C11_6 H11_6 122.6 . . ?
C10_6 C11_6 H11_6 122.6 . . ?
C9_6 C10_6 C11_6 108.2(3) . . ?
C9_6 C10_6 H10_6 125.9 . . ?
C11_6 C10_6 H10_6 125.9 . . ?
C6B_7 C5B_7 C4B_7 128.4(4) . . ?
C6B_7 C5B_7 S2B_7 110.8(3) . . ?
C4B_7 C5B_7 S2B_7 120.8(3) . . ?
C5B_7 S2B_7 C8B_7 92.05(18) . . ?
C5B_7 C6B_7 C7B_7 112.5(3) . . ?
C5B_7 C6B_7 H6B_7 123.8 . . ?
C7B_7 C6B_7 H6B_7 123.8 . . ?
C8B_7 C7B_7 C6B_7 114.0(3) . . ?
C8B_7 C7B_7 H7B_7 123.0 . . ?
C6B_7 C7B_7 H7B_7 123.0 . . ?
C7B_7 C8B_7 C9B_7 127.9(3) . . ?
C7B_7 C8B_7 S2B_7 110.7(3) . . ?
C9B_7 C8B_7 S2B_7 121.4(3) . . ?
C8B_7 C9B_7 C10B_7 119.6(4) . . ?
C8B_7 C9B_7 S3B_7 125.9(4) . . ?
C10B_7 C9B_7 S3B_7 114.5(4) . . ?
C9B_7 S3B_7 C12B_7 94.6(3) . . ?
C11B_7 C12B_7 S3B_7 110.7(5) . . ?
C11B_7 C12B_7 H12B_7 124.7 . . ?
S3B_7 C12B_7 H12B_7 124.7 . . ?
C12B_7 C11B_7 C10B_7 116.7(6) . . ?
C12B_7 C11B_7 H11B_7 121.7 . . ?
C10B_7 C11B_7 H11B_7 121.7 . . ?
C11B_7 C10B_7 C9B_7 103.5(6) . . ?
C11B_7 C10B_7 H10B_7 128.2 . . ?
C9B_7 C10B_7 H10B_7 128.2 . . ?
C4B_7 C3B_7 C2B_7 111.2(5) . . ?
C4B_7 C3B_7 H3B_7 124.4 . . ?
C2B_7 C3B_7 H3B_7 124.4 . . ?
C1B_7 C2B_7 C3B_7 113.0(5) . . ?
C1B_7 C2B_7 H2B_7 123.5 . . ?
C3B_7 C2B_7 H2B_7 123.5 . . ?
C2B_7 C1B_7 S1B_7 111.9(4) . . ?
C2B_7 C1B_7 H1B_7 124.0 . . ?
S1B_7 C1B_7 H1B_7 124.0 . . ?
C1B_7 S1B_7 C4B_7 92.7(2) . . ?
C3B_7 C4B_7 C5B_7 126.1(4) . . ?
C3B_7 C4B_7 S1B_7 111.1(3) . . ?
C5B_7 C4B_7 S1B_7 122.6(4) . . ?
C2C_7 C3C_7 C4C_7 100(3) . . ?
C2C_7 C3C_7 H3C_7 129.9 . . ?
C4C_7 C3C_7 H3C_7 129.9 . . ?
C1C_7 C2C_7 C3C_7 125(4) . . ?
C1C_7 C2C_7 S1C_7 45(2) . . ?
C3C_7 C2C_7 S1C_7 81(2) . . ?
C1C_7 C2C_7 H2C_7 117.4 . . ?
C3C_7 C2C_7 H2C_7 117.4 . . ?
S1C_7 C2C_7 H2C_7 157.8 . . ?
C2C_7 C1C_7 S1C_7 100(4) . . ?
C2C_7 C1C_7 H1C_7 130.1 . . ?
S1C_7 C1C_7 H1C_7 130.1 . . ?
C4C_7 S1C_7 C1C_7 98(2) . . ?
C4C_7 S1C_7 C2C_7 64.0(12) . . ?
C1C_7 S1C_7 C2C_7 34.8(15) . . ?
S1C_7 C4C_7 C3C_7 113.8(19) . . ?
C4A_7 C3A_7 C2A_7 110.4(11) . . ?
C4A_7 C3A_7 H3A_7 124.8 . . ?
C2A_7 C3A_7 H3A_7 124.8 . . ?
C1A_7 C2A_7 C3A_7 113.1(12) . . ?
C1A_7 C2A_7 H2A_7 123.4 . . ?
C3A_7 C2A_7 H2A_7 123.4 . . ?
C2A_7 C1A_7 S1A_7 111.7(11) . . ?
C2A_7 C1A_7 H1A_7 124.2 . . ?
S1A_7 C1A_7 H1A_7 124.2 . . ?
C1A_7 S1A_7 C4A_7 93.3(7) . . ?
C3A_7 C4A_7 C5A_7 124.9(14) . . ?
C3A_7 C4A_7 S1A_7 110.9(10) . . ?
C5A_7 C4A_7 S1A_7 123.7(13) . . ?
C6A_7 C5A_7 C4A_7 125.0(13) . . ?
C6A_7 C5A_7 S2A_7 111.2(9) . . ?
C4A_7 C5A_7 S2A_7 123.8(11) . . ?
C8A_7 S2A_7 C5A_7 91.6(7) . . ?
C5A_7 C6A_7 C7A_7 112.2(11) . . ?
C5A_7 C6A_7 H6A_7 123.9 . . ?
C7A_7 C6A_7 H6A_7 123.9 . . ?
C8A_7 C7A_7 C6A_7 113.7(12) . . ?
C8A_7 C7A_7 H7A_7 123.1 . . ?
C6A_7 C7A_7 H7A_7 123.1 . . ?
C7A_7 C8A_7 C9A_7 125.4(13) . . ?
C7A_7 C8A_7 S2A_7 111.3(9) . . ?
C9A_7 C8A_7 S2A_7 123.2(11) . . ?
C8A_7 C9A_7 C10A_7 117.6(14) . . ?
C8A_7 C9A_7 S3A_7 128.3(12) . . ?
C10A_7 C9A_7 S3A_7 113.5(9) . . ?
C9A_7 S3A_7 C12A_7 95.9(8) . . ?
C11A_7 C12A_7 S3A_7 110.7(11) . . ?
C11A_7 C12A_7 H12A_7 124.6 . . ?
S3A_7 C12A_7 H12A_7 124.7 . . ?
C12A_7 C11A_7 C10A_7 117.0(12) . . ?
C12A_7 C11A_7 H11A_7 121.5 . . ?
C10A_7 C11A_7 H11A_7 121.5 . . ?
C11A_7 C10A_7 C9A_7 102.8(11) . . ?
C11A_7 C10A_7 H10A_7 128.6 . . ?
C9A_7 C10A_7 H10A_7 128.6 . . ?
C10C_7 C9C_7 S3C_7 113.0(6) . . ?
C9C_7 S3C_7 C12C_7 96.3(5) . . ?
C11C_7 C12C_7 S3C_7 111.7(8) . . ?
C11C_7 C12C_7 H12C_7 124.1 . . ?
S3C_7 C12C_7 H12C_7 124.1 . . ?
C12C_7 C11C_7 C10C_7 115.4(10) . . ?
C12C_7 C11C_7 H11C_7 122.3 . . ?
C10C_7 C11C_7 H11C_7 122.3 . . ?
C11C_7 C10C_7 C9C_7 102.9(9) . . ?
C11C_7 C10C_7 H10C_7 128.6 . . ?
C9C_7 C10C_7 H10C_7 128.6 . . ?
C10D_7 C9D_7 S3D_7 113.8(19) . . ?
C12D_7 S3D_7 C9D_7 92.7(16) . . ?
C11D_7 C12D_7 S3D_7 115.1(17) . . ?
C11D_7 C12D_7 H12D_7 122.5 . . ?
S3D_7 C12D_7 H12D_7 122.5 . . ?
C12D_7 C11D_7 C10D_7 111.7(19) . . ?
C12D_7 C11D_7 H11D_7 124.1 . . ?
C10D_7 C11D_7 H11D_7 124.1 . . ?
C9D_7 C10D_7 C11D_7 106.5(17) . . ?
C9D_7 C10D_7 H10D_7 126.7 . . ?
C11D_7 C10D_7 H10D_7 126.7 . . ?
C4_8 C3_8 C2_8 109.3(3) . . ?
C4_8 C3_8 H3_8 125.3 . . ?
C2_8 C3_8 H3_8 125.3 . . ?
C1_8 C2_8 C3_8 114.4(3) . . ?
C1_8 C2_8 H2_8 122.8 . . ?
C3_8 C2_8 H2_8 122.8 . . ?
C2_8 C1_8 S1_8 112.0(3) . . ?
C2_8 C1_8 H1_8 124.0 . . ?
S1_8 C1_8 H1_8 124.0 . . ?
C1_8 S1_8 C4_8 92.44(17) . . ?
C3_8 C4_8 C5_8 128.0(3) . . ?
C3_8 C4_8 S1_8 111.8(2) . . ?
C5_8 C4_8 S1_8 120.2(2) . . ?
C6_8 C5_8 C4_8 129.0(3) . . ?
C6_8 C5_8 S2_8 110.8(2) . . ?
C4_8 C5_8 S2_8 120.2(2) . . ?
C8_8 S2_8 C5_8 91.91(14) . . ?
C5_8 C6_8 C7_8 113.5(3) . . ?
C5_8 C6_8 H6_8 123.3 . . ?
C7_8 C6_8 H6_8 123.3 . . ?
C8_8 C7_8 C6_8 112.7(3) . . ?
C8_8 C7_8 H7_8 123.6 . . ?
C6_8 C7_8 H7_8 123.6 . . ?
C7_8 C8_8 C9B_8 127.3(3) . . ?
C7_8 C8_8 C9A_8 127.3(3) . . ?
C7_8 C8_8 S2_8 111.1(2) . . ?
C9B_8 C8_8 S2_8 121.6(2) . . ?
C9A_8 C8_8 S2_8 121.6(2) . . ?
C8_8 C9A_8 C10A_8 128.8(5) . . ?
C8_8 C9A_8 S3A_8 121.3(2) . . ?
C10A_8 C9A_8 S3A_8 109.9(5) . . ?
C9A_8 S3A_8 C12A_8 92.6(3) . . ?
C11A_8 C12A_8 S3A_8 112.5(5) . . ?
C11A_8 C12A_8 H12A_8 123.7 . . ?
S3A_8 C12A_8 H12A_8 123.7 . . ?
C12A_8 C11A_8 C10A_8 112.6(7) . . ?
C12A_8 C11A_8 H11A_8 123.7 . . ?
C10A_8 C11A_8 H11A_8 123.7 . . ?
C11A_8 C10A_8 C9A_8 112.2(8) . . ?
C11A_8 C10A_8 H10A_8 123.9 . . ?
C9A_8 C10A_8 H10A_8 123.9 . . ?
C8_8 C9B_8 C10B_8 124.1(8) . . ?
C8_8 C9B_8 S3B_8 124.5(3) . . ?
C10B_8 C9B_8 S3B_8 111.2(7) . . ?
C9B_8 S3B_8 C12B_8 93.0(6) . . ?
C11B_8 C12B_8 S3B_8 111.5(12) . . ?
C11B_8 C12B_8 H12B_8 124.3 . . ?
S3B_8 C12B_8 H12B_8 124.3 . . ?
C10B_8 C11B_8 C12B_8 112.7(14) . . ?
C10B_8 C11B_8 H11B_8 123.7 . . ?
C12B_8 C11B_8 H11B_8 123.7 . . ?
C11B_8 C10B_8 C9B_8 111.4(12) . . ?
C11B_8 C10B_8 H10B_8 124.3 . . ?
C9B_8 C10B_8 H10B_8 124.3 . . ?
C5_9 C4A_9 C3A_9 126.7(6) . . ?
C5_9 C4A_9 S1A_9 122.2(2) . . ?
C3A_9 C4A_9 S1A_9 111.1(5) . . ?
C2A_9 C3A_9 C4A_9 108.4(9) . . ?
C2A_9 C3A_9 H3A_9 125.8 . . ?
C4A_9 C3A_9 H3A_9 125.8 . . ?
C1A_9 C2A_9 C3A_9 113.0(7) . . ?
C1A_9 C2A_9 H2A_9 123.5 . . ?
C3A_9 C2A_9 H2A_9 123.5 . . ?
C2A_9 C1A_9 S1A_9 112.2(4) . . ?
C2A_9 C1A_9 H1A_9 123.9 . . ?
S1A_9 C1A_9 H1A_9 123.9 . . ?
C1A_9 S1A_9 C4A_9 95.3(3) . . ?
C5_9 C4B_9 C3B_9 122.6(9) . . ?
C5_9 C4B_9 S1B_9 126.6(4) . . ?
C3B_9 C4B_9 S1B_9 110.6(7) . . ?
C2B_9 C3B_9 C4B_9 107.9(13) . . ?
C2B_9 C3B_9 H3B_9 126.0 . . ?
C4B_9 C3B_9 H3B_9 126.1 . . ?
C1B_9 C2B_9 C3B_9 114.3(15) . . ?
C1B_9 C2B_9 H2B_9 122.9 . . ?
C3B_9 C2B_9 H2B_9 122.9 . . ?
C2B_9 C1B_9 S1B_9 111.0(12) . . ?
C2B_9 C1B_9 H1B_9 124.5 . . ?
S1B_9 C1B_9 H1B_9 124.5 . . ?
C4B_9 S1B_9 C1B_9 95.9(7) . . ?
C6_9 C5_9 C4A_9 128.3(3) . . ?
C6_9 C5_9 C4B_9 128.3(3) . . ?
C6_9 C5_9 S2_9 110.5(2) . . ?
C4A_9 C5_9 S2_9 121.1(2) . . ?
C4B_9 C5_9 S2_9 121.1(2) . . ?
C5_9 S2_9 C8_9 92.01(14) . . ?
C5_9 C6_9 C7_9 113.4(3) . . ?
C5_9 C6_9 H6_9 123.3 . . ?
C7_9 C6_9 H6_9 123.3 . . ?
C8_9 C7_9 C6_9 113.1(3) . . ?
C8_9 C7_9 H7_9 123.4 . . ?
C6_9 C7_9 H7_9 123.4 . . ?
C7_9 C8_9 C9_9 128.8(3) . . ?
C7_9 C8_9 S2_9 110.9(2) . . ?
C9_9 C8_9 S2_9 120.2(2) . . ?
C10_9 C9_9 C8_9 127.6(3) . . ?
C10_9 C9_9 S3_9 111.3(2) . . ?
C8_9 C9_9 S3_9 121.0(2) . . ?
C12_9 S3_9 C9_9 92.31(16) . . ?
C11_9 C12_9 S3_9 112.2(3) . . ?
C11_9 C12_9 H12_9 123.9 . . ?
S3_9 C12_9 H12_9 123.9 . . ?
C12_9 C11_9 C10_9 113.7(3) . . ?
C12_9 C11_9 H11_9 123.1 . . ?
C10_9 C11_9 H11_9 123.1 . . ?
C9_9 C10_9 C11_9 110.5(3) . . ?
C9_9 C10_9 H10_9 124.8 . . ?
C11_9 C10_9 H10_9 124.8 . . ?
C2A_10 C3A_10 C4A_10 110.1(4) . . ?
C2A_10 C3A_10 H3A_10 125.0 . . ?
C4A_10 C3A_10 H3A_10 125.0 . . ?
C1A_10 C2A_10 C3A_10 115.4(4) . . ?
C1A_10 C2A_10 H2A_10 122.3 . . ?
C3A_10 C2A_10 H2A_10 122.3 . . ?
C2A_10 C1A_10 S1A_10 111.2(3) . . ?
C2A_10 C1A_10 H1A_10 124.4 . . ?
S1A_10 C1A_10 H1A_10 124.4 . . ?
C1A_10 S1A_10 C4A_10 92.7(2) . . ?
C3A_10 C4A_10 C5A_10 129.9(4) . . ?
C3A_10 C4A_10 S1A_10 110.6(3) . . ?
C5A_10 C4A_10 S1A_10 119.5(3) . . ?
C6A_10 C5A_10 C4A_10 129.5(3) . . ?
C6A_10 C5A_10 S2A_10 110.2(3) . . ?
C4A_10 C5A_10 S2A_10 120.3(3) . . ?
C5A_10 S2A_10 C8A_10 92.61(19) . . ?
C5A_10 C6A_10 C7A_10 113.8(3) . . ?
C5A_10 C6A_10 H6A_10 123.1 . . ?
C7A_10 C6A_10 H6A_10 123.1 . . ?
C8A_10 C7A_10 C6A_10 112.9(3) . . ?
C8A_10 C7A_10 H7A_10 123.5 . . ?
C6A_10 C7A_10 H7A_10 123.5 . . ?
C7A_10 C8A_10 C9A_10 127.7(3) . . ?
C7A_10 C8A_10 S2A_10 110.4(3) . . ?
C9A_10 C8A_10 S2A_10 121.9(3) . . ?
C10A_10 C9A_10 C8A_10 127.0(4) . . ?
C10A_10 C9A_10 S3A_10 112.0(4) . . ?
C8A_10 C9A_10 S3A_10 121.0(3) . . ?
C12A_10 S3A_10 C9A_10 93.5(2) . . ?
C11A_10 C12A_10 S3A_10 110.7(5) . . ?
C11A_10 C12A_10 H12A_10 124.7 . . ?
S3A_10 C12A_10 H12A_10 124.7 . . ?
C12A_10 C11A_10 C10A_10 115.1(6) . . ?
C12A_10 C11A_10 H11A_10 122.4 . . ?
C10A_10 C11A_10 H11A_10 122.4 . . ?
C9A_10 C10A_10 C11A_10 108.7(6) . . ?
C9A_10 C10A_10 H10A_10 125.6 . . ?
C11A_10 C10A_10 H10A_10 125.6 . . ?
C10B_10 C9B_10 S3B_10 114.8(8) . . ?
C9B_10 S3B_10 C12B_10 93.8(8) . . ?
C11B_10 C12B_10 S3B_10 108.9(12) . . ?
C11B_10 C12B_10 H12B_10 125.6 . . ?
S3B_10 C12B_10 H12B_10 125.6 . . ?
C12B_10 C11B_10 C10B_10 114.4(13) . . ?
C12B_10 C11B_10 H11B_10 122.8 . . ?
C10B_10 C11B_10 H11B_10 122.8 . . ?
C9B_10 C10B_10 C11B_10 106.6(11) . . ?
C9B_10 C10B_10 H10B_10 126.7 . . ?
C11B_10 C10B_10 H10B_10 126.7 . . ?
C4C_10 C3C_10 C2C_10 110.5(12) . . ?
C4C_10 C3C_10 H3C_10 124.7 . . ?
C2C_10 C3C_10 H3C_10 124.7 . . ?
C1C_10 C2C_10 C3C_10 114.2(13) . . ?
C1C_10 C2C_10 H2C_10 122.9 . . ?
C3C_10 C2C_10 H2C_10 122.9 . . ?
C2C_10 C1C_10 S1C_10 111.9(11) . . ?
C2C_10 C1C_10 H1C_10 124.0 . . ?
S1C_10 C1C_10 H1C_10 124.0 . . ?
C1C_10 S1C_10 C4C_10 93.4(8) . . ?
C3C_10 C4C_10 C5C_10 132.0(15) . . ?
C3C_10 C4C_10 S1C_10 110.0(9) . . ?
C5C_10 C4C_10 S1C_10 118.0(13) . . ?
C6C_10 C5C_10 C4C_10 127.4(14) . . ?
C6C_10 C5C_10 S2C_10 109.4(9) . . ?
C4C_10 C5C_10 S2C_10 121.5(12) . . ?
C8C_10 S2C_10 C5C_10 93.4(7) . . ?
C5C_10 C6C_10 C7C_10 113.9(12) . . ?
C5C_10 C6C_10 H6C_10 123.0 . . ?
C7C_10 C6C_10 H6C_10 123.0 . . ?
C8C_10 C7C_10 C6C_10 112.6(12) . . ?
C8C_10 C7C_10 H7C_10 123.7 . . ?
C6C_10 C7C_10 H7C_10 123.7 . . ?
C7C_10 C8C_10 C9C_10 126.5(14) . . ?
C7C_10 C8C_10 S2C_10 110.6(9) . . ?
C9C_10 C8C_10 S2C_10 122.4(12) . . ?
C10C_10 C9C_10 C8C_10 126.1(12) . . ?
C10C_10 C9C_10 S3C_10 112.8(9) . . ?
C8C_10 C9C_10 S3C_10 121.2(11) . . ?
C9C_10 S3C_10 C12C_10 94.0(8) . . ?
C11C_10 C12C_10 S3C_10 109.8(12) . . ?
C11C_10 C12C_10 H12C_10 125.1 . . ?
S3C_10 C12C_10 H12C_10 125.1 . . ?
C12C_10 C11C_10 C10C_10 115.2(13) . . ?
C12C_10 C11C_10 H11C_10 122.4 . . ?
C10C_10 C11C_10 H11C_10 122.4 . . ?
C9C_10 C10C_10 C11C_10 108.1(12) . . ?
C9C_10 C10C_10 H10C_10 125.9 . . ?
C11C_10 C10C_10 H10C_10 125.9 . . ?
C4_11 C3_11 C2_11 108.7(3) . . ?
C4_11 C3_11 H3_11 125.7 . . ?
C2_11 C3_11 H3_11 125.7 . . ?
C1_11 C2_11 C3_11 113.3(3) . . ?
C1_11 C2_11 H2_11 123.3 . . ?
C3_11 C2_11 H2_11 123.3 . . ?
C2_11 C1_11 S1_11 112.6(3) . . ?
C2_11 C1_11 H1_11 123.7 . . ?
S1_11 C1_11 H1_11 123.7 . . ?
C1_11 S1_11 C4_11 92.2(2) . . ?
C3_11 C4_11 C5_11 127.2(4) . . ?
C3_11 C4_11 S1_11 112.6(2) . . ?
C5_11 C4_11 S1_11 120.1(3) . . ?
C6_11 C5_11 C4_11 129.0(4) . . ?
C6_11 C5_11 S2_11 111.0(2) . . ?
C4_11 C5_11 S2_11 119.9(3) . . ?
C5_11 S2_11 C8_11 92.69(17) . . ?
C5_11 C6_11 C7_11 112.9(3) . . ?
C5_11 C6_11 H6_11 123.5 . . ?
C7_11 C6_11 H6_11 123.5 . . ?
C8_11 C7_11 C6_11 113.6(3) . . ?
C8_11 C7_11 H7_11 123.2 . . ?
C6_11 C7_11 H7_11 123.2 . . ?
C7_11 C8_11 C9_11 129.6(4) . . ?
C7_11 C8_11 S2_11 109.8(2) . . ?
C9_11 C8_11 S2_11 120.6(3) . . ?
C10_11 C9_11 C8_11 127.0(4) . . ?
C10_11 C9_11 S3_11 111.8(3) . . ?
C8_11 C9_11 S3_11 120.7(3) . . ?
C12_11 S3_11 C9_11 91.7(2) . . ?
C11_11 C12_11 S3_11 111.2(3) . . ?
C11_11 C12_11 H12_11 124.4 . . ?
S3_11 C12_11 H12_11 124.4 . . ?
C12_11 C11_11 C10_11 114.8(3) . . ?
C12_11 C11_11 H11_11 122.6 . . ?
C10_11 C11_11 H11_11 122.6 . . ?
C9_11 C10_11 C11_11 110.2(3) . . ?
C9_11 C10_11 H10_11 124.9 . . ?
C11_11 C10_11 H10_11 124.9 . . ?
 
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
C4B_1 C3B_1 C2B_1 C1B_1 0.6(5) . . . . ?
C3B_1 C2B_1 C1B_1 S1B_1 -0.9(5) . . . . ?
C2B_1 C1B_1 S1B_1 C4B_1 0.7(4) . . . . ?
C2B_1 C3B_1 C4B_1 C5B_1 -179.9(4) . . . . ?
C2B_1 C3B_1 C4B_1 S1B_1 0.0(5) . . . . ?
C1B_1 S1B_1 C4B_1 C3B_1 -0.4(4) . . . . ?
C1B_1 S1B_1 C4B_1 C5B_1 179.5(4) . . . . ?
C3B_1 C4B_1 C5B_1 C6B_1 174.9(4) . . . . ?
S1B_1 C4B_1 C5B_1 C6B_1 -5.0(6) . . . . ?
C3B_1 C4B_1 C5B_1 S2B_1 -6.2(6) . . . . ?
S1B_1 C4B_1 C5B_1 S2B_1 173.9(2) . . . . ?
C6B_1 C5B_1 S2B_1 C8B_1 -0.6(3) . . . . ?
C4B_1 C5B_1 S2B_1 C8B_1 -179.6(3) . . . . ?
C4B_1 C5B_1 C6B_1 C7B_1 179.5(4) . . . . ?
S2B_1 C5B_1 C6B_1 C7B_1 0.5(4) . . . . ?
C5B_1 C6B_1 C7B_1 C8B_1 -0.2(5) . . . . ?
C6B_1 C7B_1 C8B_1 C9B_1 179.7(4) . . . . ?
C6B_1 C7B_1 C8B_1 S2B_1 -0.3(4) . . . . ?
C5B_1 S2B_1 C8B_1 C7B_1 0.5(3) . . . . ?
C5B_1 S2B_1 C8B_1 C9B_1 -179.5(4) . . . . ?
C7B_1 C8B_1 C9B_1 C10B_1 -173.9(7) . . . . ?
S2B_1 C8B_1 C9B_1 C10B_1 6.0(9) . . . . ?
C7B_1 C8B_1 C9B_1 S3B_1 7.9(7) . . . . ?
S2B_1 C8B_1 C9B_1 S3B_1 -172.2(3) . . . . ?
C8B_1 C9B_1 S3B_1 C12B_1 178.6(4) . . . . ?
C10B_1 C9B_1 S3B_1 C12B_1 0.1(6) . . . . ?
C9B_1 S3B_1 C12B_1 C11B_1 0.8(5) . . . . ?
S3B_1 C12B_1 C11B_1 C10B_1 -1.8(10) . . . . ?
C12B_1 C11B_1 C10B_1 C9B_1 1.8(12) . . . . ?
C8B_1 C9B_1 C10B_1 C11B_1 -179.4(7) . . . . ?
S3B_1 C9B_1 C10B_1 C11B_1 -1.1(10) . . . . ?
C4A_1 C3A_1 C2A_1 C1A_1 3(5) . . . . ?
C3A_1 C2A_1 C1A_1 S1A_1 -7(4) . . . . ?
C2A_1 C1A_1 S1A_1 C4A_1 6(2) . . . . ?
C2A_1 C3A_1 C4A_1 C5A_1 -174(3) . . . . ?
C2A_1 C3A_1 C4A_1 S1A_1 2(4) . . . . ?
C1A_1 S1A_1 C4A_1 C3A_1 -5(2) . . . . ?
C1A_1 S1A_1 C4A_1 C5A_1 171.5(16) . . . . ?
C3A_1 C4A_1 C5A_1 C6A_1 180(3) . . . . ?
S1A_1 C4A_1 C5A_1 C6A_1 4(4) . . . . ?
C3A_1 C4A_1 C5A_1 S2A_1 -5(4) . . . . ?
S1A_1 C4A_1 C5A_1 S2A_1 179.3(14) . . . . ?
C8A_1 S2A_1 C5A_1 C6A_1 3(3) . . . . ?
C8A_1 S2A_1 C5A_1 C4A_1 -173(2) . . . . ?
C4A_1 C5A_1 C6A_1 C7A_1 174(3) . . . . ?
S2A_1 C5A_1 C6A_1 C7A_1 -2(4) . . . . ?
C5A_1 C6A_1 C7A_1 C8A_1 0(4) . . . . ?
C6A_1 C7A_1 C8A_1 C9A_1 -179(4) . . . . ?
C6A_1 C7A_1 C8A_1 S2A_1 2(4) . . . . ?
C5A_1 S2A_1 C8A_1 C7A_1 -3(2) . . . . ?
C5A_1 S2A_1 C8A_1 C9A_1 178(4) . . . . ?
C7A_1 C8A_1 C9A_1 C10A_1 1(8) . . . . ?
S2A_1 C8A_1 C9A_1 C10A_1 180(5) . . . . ?
C7A_1 C8A_1 C9A_1 S3A_1 -177(3) . . . . ?
S2A_1 C8A_1 C9A_1 S3A_1 2(6) . . . . ?
C8A_1 C9A_1 S3A_1 C12A_1 -180(7) . . . . ?
C10A_1 C9A_1 S3A_1 C12A_1 2(7) . . . . ?
C9A_1 S3A_1 C12A_1 C11A_1 4(11) . . . . ?
S3A_1 C12A_1 C11A_1 C10A_1 -10(16) . . . . ?
C12A_1 C11A_1 C10A_1 C9A_1 11(14) . . . . ?
C8A_1 C9A_1 C10A_1 C11A_1 174(7) . . . . ?
S3A_1 C9A_1 C10A_1 C11A_1 -7(8) . . . . ?
C10C_1 C9C_1 S3C_1 C12C_1 -3(2) . . . . ?
C9C_1 S3C_1 C12C_1 C11C_1 -4(4) . . . . ?
S3C_1 C12C_1 C11C_1 C10C_1 12(6) . . . . ?
C12C_1 C11C_1 C10C_1 C9C_1 -14(6) . . . . ?
S3C_1 C9C_1 C10C_1 C11C_1 10(4) . . . . ?
C4A_2 C3A_2 C2A_2 C1A_2 0.7(4) . . . . ?
C3A_2 C2A_2 C1A_2 S1A_2 -0.3(4) . . . . ?
C2A_2 C1A_2 S1A_2 C4A_2 -0.2(3) . . . . ?
C2A_2 C3A_2 C4A_2 C5A_2 176.8(3) . . . . ?
C2A_2 C3A_2 C4A_2 S1A_2 -0.8(3) . . . . ?
C1A_2 S1A_2 C4A_2 C5A_2 -177.2(3) . . . . ?
C1A_2 S1A_2 C4A_2 C3A_2 0.6(3) . . . . ?
C3A_2 C4A_2 C5A_2 C6A_2 -177.9(3) . . . . ?
S1A_2 C4A_2 C5A_2 C6A_2 -0.5(5) . . . . ?
C3A_2 C4A_2 C5A_2 S2A_2 -0.6(5) . . . . ?
S1A_2 C4A_2 C5A_2 S2A_2 176.84(18) . . . . ?
C6A_2 C5A_2 S2A_2 C8A_2 -0.7(3) . . . . ?
C4A_2 C5A_2 S2A_2 C8A_2 -178.5(3) . . . . ?
C4A_2 C5A_2 C6A_2 C7A_2 178.5(3) . . . . ?
S2A_2 C5A_2 C6A_2 C7A_2 0.9(4) . . . . ?
C5A_2 C6A_2 C7A_2 C8A_2 -0.7(4) . . . . ?
C6A_2 C7A_2 C8A_2 C9A_2 179.2(3) . . . . ?
C6A_2 C7A_2 C8A_2 S2A_2 0.1(4) . . . . ?
C5A_2 S2A_2 C8A_2 C7A_2 0.4(3) . . . . ?
C5A_2 S2A_2 C8A_2 C9A_2 -178.8(3) . . . . ?
C7A_2 C8A_2 C9A_2 C10A_2 179.3(3) . . . . ?
S2A_2 C8A_2 C9A_2 C10A_2 -1.7(5) . . . . ?
C7A_2 C8A_2 C9A_2 S3A_2 -2.2(5) . . . . ?
S2A_2 C8A_2 C9A_2 S3A_2 176.84(17) . . . . ?
C10A_2 C9A_2 S3A_2 C12A_2 0.2(3) . . . . ?
C8A_2 C9A_2 S3A_2 C12A_2 -178.6(3) . . . . ?
C9A_2 S3A_2 C12A_2 C11A_2 -0.3(3) . . . . ?
S3A_2 C12A_2 C11A_2 C10A_2 0.4(4) . . . . ?
C8A_2 C9A_2 C10A_2 C11A_2 178.7(3) . . . . ?
S3A_2 C9A_2 C10A_2 C11A_2 0.0(4) . . . . ?
C12A_2 C11A_2 C10A_2 C9A_2 -0.2(4) . . . . ?
C4B_2 C3B_2 C2B_2 C1B_2 0(8) . . . . ?
C3B_2 C2B_2 C1B_2 S1B_2 -3(7) . . . . ?
C2B_2 C1B_2 S1B_2 C4B_2 3(4) . . . . ?
C2B_2 C3B_2 C4B_2 C5B_2 178(5) . . . . ?
C2B_2 C3B_2 C4B_2 S1B_2 2(6) . . . . ?
C1B_2 S1B_2 C4B_2 C5B_2 -179(3) . . . . ?
C1B_2 S1B_2 C4B_2 C3B_2 -3(3) . . . . ?
C3B_2 C4B_2 C5B_2 C6B_2 -170(6) . . . . ?
S1B_2 C4B_2 C5B_2 C6B_2 5(8) . . . . ?
C3B_2 C4B_2 C5B_2 S2B_2 5(7) . . . . ?
S1B_2 C4B_2 C5B_2 S2B_2 -179(3) . . . . ?
C6B_2 C5B_2 S2B_2 C8B_2 -8(5) . . . . ?
C4B_2 C5B_2 S2B_2 C8B_2 175(5) . . . . ?
C4B_2 C5B_2 C6B_2 C7B_2 -176(6) . . . . ?
S2B_2 C5B_2 C6B_2 C7B_2 8(8) . . . . ?
C5B_2 C6B_2 C7B_2 C8B_2 -2(8) . . . . ?
C6B_2 C7B_2 C8B_2 C9B_2 175(5) . . . . ?
C6B_2 C7B_2 C8B_2 S2B_2 -4(5) . . . . ?
C5B_2 S2B_2 C8B_2 C7B_2 7(3) . . . . ?
C5B_2 S2B_2 C8B_2 C9B_2 -172(3) . . . . ?
C7B_2 C8B_2 C9B_2 C10B_2 160(4) . . . . ?
S2B_2 C8B_2 C9B_2 C10B_2 -21(4) . . . . ?
C7B_2 C8B_2 C9B_2 S3B_2 7(2) . . . . ?
S2B_2 C8B_2 C9B_2 S3B_2 -173.7(17) . . . . ?
C10B_2 C9B_2 S3B_2 C12B_2 16(3) . . . . ?
C8B_2 C9B_2 S3B_2 C12B_2 172.9(16) . . . . ?
C9B_2 S3B_2 C12B_2 C11B_2 -6(3) . . . . ?
S3B_2 C12B_2 C11B_2 C10B_2 -6(5) . . . . ?
C8B_2 C9B_2 C10B_2 C11B_2 -177(3) . . . . ?
S3B_2 C9B_2 C10B_2 C11B_2 -22(4) . . . . ?
C12B_2 C11B_2 C10B_2 C9B_2 18(6) . . . . ?
C4B_3 C3B_3 C2B_3 C1B_3 -0.1(5) . . . . ?
C3B_3 C2B_3 C1B_3 S1B_3 0.6(6) . . . . ?
C2B_3 C1B_3 S1B_3 C4B_3 -0.7(5) . . . . ?
C2B_3 C3B_3 C4B_3 C5B_3 177.7(3) . . . . ?
C2B_3 C3B_3 C4B_3 S1B_3 -0.4(4) . . . . ?
C1B_3 S1B_3 C4B_3 C3B_3 0.7(3) . . . . ?
C1B_3 S1B_3 C4B_3 C5B_3 -177.6(4) . . . . ?
C3B_3 C4B_3 C5B_3 C6B_3 180.0(3) . . . . ?
S1B_3 C4B_3 C5B_3 C6B_3 -2.0(5) . . . . ?
C3B_3 C4B_3 C5B_3 S2B_3 -2.7(5) . . . . ?
S1B_3 C4B_3 C5B_3 S2B_3 175.34(19) . . . . ?
C6B_3 C5B_3 S2B_3 C8B_3 0.8(3) . . . . ?
C4B_3 C5B_3 S2B_3 C8B_3 -177.0(3) . . . . ?
C4B_3 C5B_3 C6B_3 C7B_3 176.7(3) . . . . ?
S2B_3 C5B_3 C6B_3 C7B_3 -0.8(4) . . . . ?
C5B_3 C6B_3 C7B_3 C8B_3 0.4(4) . . . . ?
C6B_3 C7B_3 C8B_3 C9B_3 -177.6(4) . . . . ?
C6B_3 C7B_3 C8B_3 S2B_3 0.2(4) . . . . ?
C5B_3 S2B_3 C8B_3 C7B_3 -0.6(3) . . . . ?
C5B_3 S2B_3 C8B_3 C9B_3 177.4(4) . . . . ?
C7B_3 C8B_3 C9B_3 C10B_3 -179.5(9) . . . . ?
S2B_3 C8B_3 C9B_3 C10B_3 2.9(11) . . . . ?
C7B_3 C8B_3 C9B_3 S3B_3 1.5(8) . . . . ?
S2B_3 C8B_3 C9B_3 S3B_3 -176.1(3) . . . . ?
C10B_3 C9B_3 S3B_3 C12B_3 0.3(9) . . . . ?
C8B_3 C9B_3 S3B_3 C12B_3 179.4(5) . . . . ?
C9B_3 S3B_3 C12B_3 C11B_3 0.3(7) . . . . ?
S3B_3 C12B_3 C11B_3 C10B_3 -0.7(11) . . . . ?
C8B_3 C9B_3 C10B_3 C11B_3 -179.8(7) . . . . ?
S3B_3 C9B_3 C10B_3 C11B_3 -0.7(14) . . . . ?
C12B_3 C11B_3 C10B_3 C9B_3 0.9(14) . . . . ?
C4A_3 C3A_3 C2A_3 C1A_3 -7(6) . . . . ?
C3A_3 C2A_3 C1A_3 S1A_3 10(8) . . . . ?
C2A_3 C1A_3 S1A_3 C4A_3 -8(7) . . . . ?
C2A_3 C3A_3 C4A_3 C5A_3 -178(3) . . . . ?
C2A_3 C3A_3 C4A_3 S1A_3 2(3) . . . . ?
C1A_3 S1A_3 C4A_3 C3A_3 3(4) . . . . ?
C1A_3 S1A_3 C4A_3 C5A_3 -177(4) . . . . ?
C3A_3 C4A_3 C5A_3 C6A_3 178(4) . . . . ?
S1A_3 C4A_3 C5A_3 C6A_3 -1(4) . . . . ?
C3A_3 C4A_3 C5A_3 S2A_3 -2(3) . . . . ?
S1A_3 C4A_3 C5A_3 S2A_3 178(2) . . . . ?
C6A_3 C5A_3 S2A_3 C8A_3 -3(3) . . . . ?
C4A_3 C5A_3 S2A_3 C8A_3 177(2) . . . . ?
C4A_3 C5A_3 C6A_3 C7A_3 -175(3) . . . . ?
S2A_3 C5A_3 C6A_3 C7A_3 5(4) . . . . ?
C5A_3 C6A_3 C7A_3 C8A_3 -5(5) . . . . ?
C6A_3 C7A_3 C8A_3 C9A_3 -177(5) . . . . ?
C6A_3 C7A_3 C8A_3 S2A_3 2(4) . . . . ?
C5A_3 S2A_3 C8A_3 C7A_3 1(3) . . . . ?
C5A_3 S2A_3 C8A_3 C9A_3 180(4) . . . . ?
C7A_3 C8A_3 C9A_3 C10A_3 -172(5) . . . . ?
S2A_3 C8A_3 C9A_3 C10A_3 9(9) . . . . ?
C7A_3 C8A_3 C9A_3 S3A_3 3(8) . . . . ?
S2A_3 C8A_3 C9A_3 S3A_3 -176(4) . . . . ?
C8A_3 C9A_3 S3A_3 C12A_3 -176(6) . . . . ?
C10A_3 C9A_3 S3A_3 C12A_3 -1(6) . . . . ?
C9A_3 S3A_3 C12A_3 C11A_3 1(5) . . . . ?
S3A_3 C12A_3 C11A_3 C10A_3 -2(6) . . . . ?
C12A_3 C11A_3 C10A_3 C9A_3 1(7) . . . . ?
C8A_3 C9A_3 C10A_3 C11A_3 175(6) . . . . ?
S3A_3 C9A_3 C10A_3 C11A_3 0(7) . . . . ?
C10C_3 C9C_3 S3C_3 C12C_3 2(4) . . . . ?
C9C_3 S3C_3 C12C_3 C11C_3 -4(4) . . . . ?
S3C_3 C12C_3 C11C_3 C10C_3 6(6) . . . . ?
C12C_3 C11C_3 C10C_3 C9C_3 -4(7) . . . . ?
S3C_3 C9C_3 C10C_3 C11C_3 1(6) . . . . ?
C4_4 C3_4 C2_4 C1_4 0.9(4) . . . . ?
C3_4 C2_4 C1_4 S1_4 -0.3(4) . . . . ?
C2_4 C1_4 S1_4 C4_4 -0.3(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 178.9(3) . . . . ?
C2_4 C3_4 C4_4 S1_4 -1.1(3) . . . . ?
C1_4 S1_4 C4_4 C5_4 -179.2(3) . . . . ?
C1_4 S1_4 C4_4 C3_4 0.8(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -177.1(3) . . . . ?
S1_4 C4_4 C5_4 C6_4 2.9(4) . . . . ?
C3_4 C4_4 C5_4 S2_4 2.1(4) . . . . ?
S1_4 C4_4 C5_4 S2_4 -177.86(16) . . . . ?
C6_4 C5_4 S2_4 C8_4 -0.7(2) . . . . ?
C4_4 C5_4 S2_4 C8_4 179.9(2) . . . . ?
C4_4 C5_4 C6_4 C7_4 179.9(3) . . . . ?
S2_4 C5_4 C6_4 C7_4 0.6(3) . . . . ?
C5_4 C6_4 C7_4 C8_4 -0.1(4) . . . . ?
C6_4 C7_4 C8_4 C9_4 178.7(3) . . . . ?
C6_4 C7_4 C8_4 S2_4 -0.5(3) . . . . ?
C5_4 S2_4 C8_4 C7_4 0.7(2) . . . . ?
C5_4 S2_4 C8_4 C9_4 -178.6(2) . . . . ?
C7_4 C8_4 C9_4 C10_4 179.3(3) . . . . ?
S2_4 C8_4 C9_4 C10_4 -1.6(4) . . . . ?
C7_4 C8_4 C9_4 S3_4 -3.7(4) . . . . ?
S2_4 C8_4 C9_4 S3_4 175.43(15) . . . . ?
C10_4 C9_4 S3_4 C12_4 -0.7(2) . . . . ?
C8_4 C9_4 S3_4 C12_4 -178.2(2) . . . . ?
C9_4 S3_4 C12_4 C11_4 0.0(3) . . . . ?
S3_4 C12_4 C11_4 C10_4 0.7(4) . . . . ?
C8_4 C9_4 C10_4 C11_4 178.5(3) . . . . ?
S3_4 C9_4 C10_4 C11_4 1.2(3) . . . . ?
C12_4 C11_4 C10_4 C9_4 -1.2(4) . . . . ?
C4_5 C3_5 C2_5 C1_5 -1.2(4) . . . . ?
C3_5 C2_5 C1_5 S1_5 0.7(4) . . . . ?
C2_5 C1_5 S1_5 C4_5 0.0(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 177.9(3) . . . . ?
C2_5 C3_5 C4_5 S1_5 1.2(3) . . . . ?
C1_5 S1_5 C4_5 C3_5 -0.7(2) . . . . ?
C1_5 S1_5 C4_5 C5_5 -177.7(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 179.9(3) . . . . ?
S1_5 C4_5 C5_5 C6_5 -3.7(4) . . . . ?
C3_5 C4_5 C5_5 S2_5 -1.9(4) . . . . ?
S1_5 C4_5 C5_5 S2_5 174.50(16) . . . . ?
C6_5 C5_5 S2_5 C8_5 1.0(2) . . . . ?
C4_5 C5_5 S2_5 C8_5 -177.5(2) . . . . ?
C4_5 C5_5 C6_5 C7_5 177.7(3) . . . . ?
S2_5 C5_5 C6_5 C7_5 -0.7(3) . . . . ?
C5_5 C6_5 C7_5 C8_5 -0.2(4) . . . . ?
C6_5 C7_5 C8_5 C9B_5 -178.5(3) . . . . ?
C6_5 C7_5 C8_5 C9A_5 -178.5(3) . . . . ?
C6_5 C7_5 C8_5 S2_5 0.9(3) . . . . ?
C5_5 S2_5 C8_5 C7_5 -1.1(2) . . . . ?
C5_5 S2_5 C8_5 C9B_5 178.4(2) . . . . ?
C5_5 S2_5 C8_5 C9A_5 178.4(2) . . . . ?
C7_5 C8_5 C9A_5 C10A_5 -177.9(7) . . . . ?
S2_5 C8_5 C9A_5 C10A_5 2.7(8) . . . . ?
C7_5 C8_5 C9A_5 S3A_5 3.1(5) . . . . ?
S2_5 C8_5 C9A_5 S3A_5 -176.3(2) . . . . ?
C8_5 C9A_5 S3A_5 C12A_5 178.7(3) . . . . ?
C10A_5 C9A_5 S3A_5 C12A_5 -0.5(6) . . . . ?
C9A_5 S3A_5 C12A_5 C11A_5 0.5(5) . . . . ?
S3A_5 C12A_5 C11A_5 C10A_5 -0.3(10) . . . . ?
C12A_5 C11A_5 C10A_5 C9A_5 0.0(13) . . . . ?
C8_5 C9A_5 C10A_5 C11A_5 -178.7(6) . . . . ?
S3A_5 C9A_5 C10A_5 C11A_5 0.4(11) . . . . ?
C7_5 C8_5 C9B_5 C10B_5 3(2) . . . . ?
S2_5 C8_5 C9B_5 C10B_5 -176(2) . . . . ?
C7_5 C8_5 C9B_5 S3B_5 -178.2(5) . . . . ?
S2_5 C8_5 C9B_5 S3B_5 2.4(6) . . . . ?
C8_5 C9B_5 S3B_5 C12B_5 -180.0(9) . . . . ?
C10B_5 C9B_5 S3B_5 C12B_5 -1(2) . . . . ?
C9B_5 S3B_5 C12B_5 C11B_5 -1(2) . . . . ?
S3B_5 C12B_5 C11B_5 C10B_5 3(3) . . . . ?
C12B_5 C11B_5 C10B_5 C9B_5 -4(4) . . . . ?
C8_5 C9B_5 C10B_5 C11B_5 -178(2) . . . . ?
S3B_5 C9B_5 C10B_5 C11B_5 3(4) . . . . ?
C4_6 C3_6 C2_6 C1_6 0.5(4) . . . . ?
C3_6 C2_6 C1_6 S1_6 0.2(4) . . . . ?
C2_6 C1_6 S1_6 C4_6 -0.6(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 178.8(3) . . . . ?
C2_6 C3_6 C4_6 S1_6 -0.9(3) . . . . ?
C1_6 S1_6 C4_6 C3_6 0.8(2) . . . . ?
C1_6 S1_6 C4_6 C5_6 -178.8(3) . . . . ?
C3_6 C4_6 C5_6 C6_6 -175.7(3) . . . . ?
S1_6 C4_6 C5_6 C6_6 3.9(4) . . . . ?
C3_6 C4_6 C5_6 S2_6 3.2(4) . . . . ?
S1_6 C4_6 C5_6 S2_6 -177.13(16) . . . . ?
C6_6 C5_6 S2_6 C8_6 -1.0(2) . . . . ?
C4_6 C5_6 S2_6 C8_6 179.8(2) . . . . ?
C4_6 C5_6 C6_6 C7_6 179.9(3) . . . . ?
S2_6 C5_6 C6_6 C7_6 0.8(3) . . . . ?
C5_6 C6_6 C7_6 C8_6 -0.1(4) . . . . ?
C6_6 C7_6 C8_6 C9_6 179.0(3) . . . . ?
C6_6 C7_6 C8_6 S2_6 -0.7(3) . . . . ?
C5_6 S2_6 C8_6 C7_6 1.0(2) . . . . ?
C5_6 S2_6 C8_6 C9_6 -178.8(2) . . . . ?
C7_6 C8_6 C9_6 C10_6 179.3(3) . . . . ?
S2_6 C8_6 C9_6 C10_6 -1.0(4) . . . . ?
C7_6 C8_6 C9_6 S3_6 -4.4(4) . . . . ?
S2_6 C8_6 C9_6 S3_6 175.34(16) . . . . ?
C10_6 C9_6 S3_6 C12_6 -1.0(2) . . . . ?
C8_6 C9_6 S3_6 C12_6 -177.8(3) . . . . ?
C9_6 S3_6 C12_6 C11_6 0.2(3) . . . . ?
S3_6 C12_6 C11_6 C10_6 0.6(4) . . . . ?
C8_6 C9_6 C10_6 C11_6 178.0(3) . . . . ?
S3_6 C9_6 C10_6 C11_6 1.5(3) . . . . ?
C12_6 C11_6 C10_6 C9_6 -1.3(4) . . . . ?
C6B_7 C5B_7 S2B_7 C8B_7 0.7(3) . . . . ?
C4B_7 C5B_7 S2B_7 C8B_7 -178.1(3) . . . . ?
C4B_7 C5B_7 C6B_7 C7B_7 178.3(4) . . . . ?
S2B_7 C5B_7 C6B_7 C7B_7 -0.3(4) . . . . ?
C5B_7 C6B_7 C7B_7 C8B_7 -0.3(4) . . . . ?
C6B_7 C7B_7 C8B_7 C9B_7 -178.0(4) . . . . ?
C6B_7 C7B_7 C8B_7 S2B_7 0.8(4) . . . . ?
C5B_7 S2B_7 C8B_7 C7B_7 -0.8(3) . . . . ?
C5B_7 S2B_7 C8B_7 C9B_7 178.0(3) . . . . ?
C7B_7 C8B_7 C9B_7 C10B_7 -177.8(4) . . . . ?
S2B_7 C8B_7 C9B_7 C10B_7 3.5(6) . . . . ?
C7B_7 C8B_7 C9B_7 S3B_7 1.9(7) . . . . ?
S2B_7 C8B_7 C9B_7 S3B_7 -176.7(3) . . . . ?
C8B_7 C9B_7 S3B_7 C12B_7 179.9(5) . . . . ?
C10B_7 C9B_7 S3B_7 C12B_7 -0.4(5) . . . . ?
C9B_7 S3B_7 C12B_7 C11B_7 0.8(5) . . . . ?
S3B_7 C12B_7 C11B_7 C10B_7 -1.0(7) . . . . ?
C12B_7 C11B_7 C10B_7 C9B_7 0.7(7) . . . . ?
C8B_7 C9B_7 C10B_7 C11B_7 179.7(5) . . . . ?
S3B_7 C9B_7 C10B_7 C11B_7 -0.1(6) . . . . ?
C4B_7 C3B_7 C2B_7 C1B_7 0.0(7) . . . . ?
C3B_7 C2B_7 C1B_7 S1B_7 -0.9(6) . . . . ?
C2B_7 C1B_7 S1B_7 C4B_7 1.2(4) . . . . ?
C2B_7 C3B_7 C4B_7 C5B_7 177.3(4) . . . . ?
C2B_7 C3B_7 C4B_7 S1B_7 0.9(6) . . . . ?
C6B_7 C5B_7 C4B_7 C3B_7 178.4(4) . . . . ?
S2B_7 C5B_7 C4B_7 C3B_7 -3.0(6) . . . . ?
C6B_7 C5B_7 C4B_7 S1B_7 -5.5(6) . . . . ?
S2B_7 C5B_7 C4B_7 S1B_7 173.1(2) . . . . ?
C1B_7 S1B_7 C4B_7 C3B_7 -1.2(4) . . . . ?
C1B_7 S1B_7 C4B_7 C5B_7 -177.8(4) . . . . ?
C4C_7 C3C_7 C2C_7 C1C_7 -18(7) . . . . ?
C4C_7 C3C_7 C2C_7 S1C_7 -6(3) . . . . ?
C3C_7 C2C_7 C1C_7 S1C_7 17(7) . . . . ?
C2C_7 C1C_7 S1C_7 C4C_7 -8(4) . . . . ?
C1C_7 S1C_7 C4C_7 C3C_7 -1(4) . . . . ?
C2C_7 S1C_7 C4C_7 C3C_7 -6(3) . . . . ?
C2C_7 C3C_7 C4C_7 S1C_7 9(5) . . . . ?
C4A_7 C3A_7 C2A_7 C1A_7 8(6) . . . . ?
C3A_7 C2A_7 C1A_7 S1A_7 -5(5) . . . . ?
C2A_7 C1A_7 S1A_7 C4A_7 1(5) . . . . ?
C2A_7 C3A_7 C4A_7 C5A_7 -179(6) . . . . ?
C2A_7 C3A_7 C4A_7 S1A_7 -7(7) . . . . ?
C1A_7 S1A_7 C4A_7 C3A_7 3(6) . . . . ?
C1A_7 S1A_7 C4A_7 C5A_7 176(7) . . . . ?
C3A_7 C4A_7 C5A_7 C6A_7 178(6) . . . . ?
S1A_7 C4A_7 C5A_7 C6A_7 6(10) . . . . ?
C3A_7 C4A_7 C5A_7 S2A_7 -2(11) . . . . ?
S1A_7 C4A_7 C5A_7 S2A_7 -174(4) . . . . ?
C6A_7 C5A_7 S2A_7 C8A_7 0(3) . . . . ?
C4A_7 C5A_7 S2A_7 C8A_7 180(6) . . . . ?
C4A_7 C5A_7 C6A_7 C7A_7 -179(6) . . . . ?
S2A_7 C5A_7 C6A_7 C7A_7 0(4) . . . . ?
C5A_7 C6A_7 C7A_7 C8A_7 -1(5) . . . . ?
C6A_7 C7A_7 C8A_7 C9A_7 -175(4) . . . . ?
C6A_7 C7A_7 C8A_7 S2A_7 1(4) . . . . ?
C5A_7 S2A_7 C8A_7 C7A_7 -1(3) . . . . ?
C5A_7 S2A_7 C8A_7 C9A_7 176(4) . . . . ?
C7A_7 C8A_7 C9A_7 C10A_7 -15(6) . . . . ?
S2A_7 C8A_7 C9A_7 C10A_7 168(2) . . . . ?
C7A_7 C8A_7 C9A_7 S3A_7 174(4) . . . . ?
S2A_7 C8A_7 C9A_7 S3A_7 -2(6) . . . . ?
C8A_7 C9A_7 S3A_7 C12A_7 175(4) . . . . ?
C10A_7 C9A_7 S3A_7 C12A_7 4(3) . . . . ?
C9A_7 S3A_7 C12A_7 C11A_7 -2.3(19) . . . . ?
S3A_7 C12A_7 C11A_7 C10A_7 0.00(12) . . . . ?
C12A_7 C11A_7 C10A_7 C9A_7 3(2) . . . . ?
C8A_7 C9A_7 C10A_7 C11A_7 -176(3) . . . . ?
S3A_7 C9A_7 C10A_7 C11A_7 -4(3) . . . . ?
C10C_7 C9C_7 S3C_7 C12C_7 -7.6(13) . . . . ?
C9C_7 S3C_7 C12C_7 C11C_7 5.3(10) . . . . ?
S3C_7 C12C_7 C11C_7 C10C_7 -1.4(18) . . . . ?
C12C_7 C11C_7 C10C_7 C9C_7 -4(2) . . . . ?
S3C_7 C9C_7 C10C_7 C11C_7 7.3(18) . . . . ?
C10D_7 C9D_7 S3D_7 C12D_7 4(5) . . . . ?
C9D_7 S3D_7 C12D_7 C11D_7 -2(3) . . . . ?
S3D_7 C12D_7 C11D_7 C10D_7 0.00(14) . . . . ?
S3D_7 C9D_7 C10D_7 C11D_7 -4(5) . . . . ?
C12D_7 C11D_7 C10D_7 C9D_7 3(4) . . . . ?
C4_8 C3_8 C2_8 C1_8 1.5(4) . . . . ?
C3_8 C2_8 C1_8 S1_8 -0.8(4) . . . . ?
C2_8 C1_8 S1_8 C4_8 -0.1(3) . . . . ?
C2_8 C3_8 C4_8 C5_8 -179.1(3) . . . . ?
C2_8 C3_8 C4_8 S1_8 -1.6(3) . . . . ?
C1_8 S1_8 C4_8 C3_8 1.0(2) . . . . ?
C1_8 S1_8 C4_8 C5_8 178.7(3) . . . . ?
C3_8 C4_8 C5_8 C6_8 -176.5(3) . . . . ?
S1_8 C4_8 C5_8 C6_8 6.2(4) . . . . ?
C3_8 C4_8 C5_8 S2_8 4.6(4) . . . . ?
S1_8 C4_8 C5_8 S2_8 -172.75(16) . . . . ?
C6_8 C5_8 S2_8 C8_8 -0.7(2) . . . . ?
C4_8 C5_8 S2_8 C8_8 178.4(2) . . . . ?
C4_8 C5_8 C6_8 C7_8 -178.2(3) . . . . ?
S2_8 C5_8 C6_8 C7_8 0.9(3) . . . . ?
C5_8 C6_8 C7_8 C8_8 -0.6(4) . . . . ?
C6_8 C7_8 C8_8 C9B_8 177.0(3) . . . . ?
C6_8 C7_8 C8_8 C9A_8 177.0(3) . . . . ?
C6_8 C7_8 C8_8 S2_8 0.1(3) . . . . ?
C5_8 S2_8 C8_8 C7_8 0.4(2) . . . . ?
C5_8 S2_8 C8_8 C9B_8 -176.8(2) . . . . ?
C5_8 S2_8 C8_8 C9A_8 -176.8(2) . . . . ?
C7_8 C8_8 C9A_8 C10A_8 177.2(7) . . . . ?
S2_8 C8_8 C9A_8 C10A_8 -6.1(8) . . . . ?
C7_8 C8_8 C9A_8 S3A_8 -2.7(4) . . . . ?
S2_8 C8_8 C9A_8 S3A_8 173.9(2) . . . . ?
C8_8 C9A_8 S3A_8 C12A_8 -177.8(3) . . . . ?
C10A_8 C9A_8 S3A_8 C12A_8 2.2(7) . . . . ?
C9A_8 S3A_8 C12A_8 C11A_8 -0.8(6) . . . . ?
S3A_8 C12A_8 C11A_8 C10A_8 -1.0(11) . . . . ?
C12A_8 C11A_8 C10A_8 C9A_8 2.7(13) . . . . ?
C8_8 C9A_8 C10A_8 C11A_8 176.8(6) . . . . ?
S3A_8 C9A_8 C10A_8 C11A_8 -3.2(11) . . . . ?
C7_8 C8_8 C9B_8 C10B_8 -5.1(18) . . . . ?
S2_8 C8_8 C9B_8 C10B_8 171.5(17) . . . . ?
C7_8 C8_8 C9B_8 S3B_8 -179.3(4) . . . . ?
S2_8 C8_8 C9B_8 S3B_8 -2.6(5) . . . . ?
C8_8 C9B_8 S3B_8 C12B_8 176.9(8) . . . . ?
C10B_8 C9B_8 S3B_8 C12B_8 2.1(17) . . . . ?
C9B_8 S3B_8 C12B_8 C11B_8 1.2(19) . . . . ?
S3B_8 C12B_8 C11B_8 C10B_8 -4(3) . . . . ?
C12B_8 C11B_8 C10B_8 C9B_8 6(4) . . . . ?
C8_8 C9B_8 C10B_8 C11B_8 -179.8(17) . . . . ?
S3B_8 C9B_8 C10B_8 C11B_8 -5(3) . . . . ?
C5_9 C4A_9 C3A_9 C2A_9 177.8(6) . . . . ?
S1A_9 C4A_9 C3A_9 C2A_9 -2.2(6) . . . . ?
C4A_9 C3A_9 C2A_9 C1A_9 1.1(10) . . . . ?
C3A_9 C2A_9 C1A_9 S1A_9 0.4(11) . . . . ?
C2A_9 C1A_9 S1A_9 C4A_9 -1.5(7) . . . . ?
C5_9 C4A_9 S1A_9 C1A_9 -177.9(3) . . . . ?
C3A_9 C4A_9 S1A_9 C1A_9 2.1(3) . . . . ?
C5_9 C4B_9 C3B_9 C2B_9 -179(2) . . . . ?
S1B_9 C4B_9 C3B_9 C2B_9 -4(3) . . . . ?
C4B_9 C3B_9 C2B_9 C1B_9 7(5) . . . . ?
C3B_9 C2B_9 C1B_9 S1B_9 -7(5) . . . . ?
C5_9 C4B_9 S1B_9 C1B_9 175.3(12) . . . . ?
C3B_9 C4B_9 S1B_9 C1B_9 1(2) . . . . ?
C2B_9 C1B_9 S1B_9 C4B_9 3(3) . . . . ?
C3A_9 C4A_9 C5_9 C6_9 177.7(4) . . . . ?
S1A_9 C4A_9 C5_9 C6_9 -2.3(4) . . . . ?
C3A_9 C4A_9 C5_9 S2_9 -5.39(18) . . . . ?
S1A_9 C4A_9 C5_9 S2_9 174.60(18) . . . . ?
C3B_9 C4B_9 C5_9 C6_9 -3.9(18) . . . . ?
S1B_9 C4B_9 C5_9 C6_9 -177.9(4) . . . . ?
C3B_9 C4B_9 C5_9 S2_9 173.0(17) . . . . ?
S1B_9 C4B_9 C5_9 S2_9 -1.0(6) . . . . ?
C6_9 C5_9 S2_9 C8_9 0.3(2) . . . . ?
C4A_9 C5_9 S2_9 C8_9 -177.1(2) . . . . ?
C4B_9 C5_9 S2_9 C8_9 -177.1(2) . . . . ?
C4A_9 C5_9 C6_9 C7_9 176.9(3) . . . . ?
C4B_9 C5_9 C6_9 C7_9 176.9(3) . . . . ?
S2_9 C5_9 C6_9 C7_9 -0.3(3) . . . . ?
C5_9 C6_9 C7_9 C8_9 0.1(4) . . . . ?
C6_9 C7_9 C8_9 C9_9 -177.5(3) . . . . ?
C6_9 C7_9 C8_9 S2_9 0.2(3) . . . . ?
C5_9 S2_9 C8_9 C7_9 -0.3(2) . . . . ?
C5_9 S2_9 C8_9 C9_9 177.6(2) . . . . ?
C7_9 C8_9 C9_9 C10_9 -176.3(3) . . . . ?
S2_9 C8_9 C9_9 C10_9 6.2(4) . . . . ?
C7_9 C8_9 C9_9 S3_9 6.8(4) . . . . ?
S2_9 C8_9 C9_9 S3_9 -170.70(16) . . . . ?
C10_9 C9_9 S3_9 C12_9 1.1(2) . . . . ?
C8_9 C9_9 S3_9 C12_9 178.5(3) . . . . ?
C9_9 S3_9 C12_9 C11_9 -0.4(3) . . . . ?
S3_9 C12_9 C11_9 C10_9 -0.4(4) . . . . ?
C8_9 C9_9 C10_9 C11_9 -178.7(3) . . . . ?
S3_9 C9_9 C10_9 C11_9 -1.5(3) . . . . ?
C12_9 C11_9 C10_9 C9_9 1.3(4) . . . . ?
C4A_10 C3A_10 C2A_10 C1A_10 -0.4(6) . . . . ?
C3A_10 C2A_10 C1A_10 S1A_10 0.0(5) . . . . ?
C2A_10 C1A_10 S1A_10 C4A_10 0.3(3) . . . . ?
C2A_10 C3A_10 C4A_10 C5A_10 -178.8(4) . . . . ?
C2A_10 C3A_10 C4A_10 S1A_10 0.6(5) . . . . ?
C1A_10 S1A_10 C4A_10 C3A_10 -0.5(3) . . . . ?
C1A_10 S1A_10 C4A_10 C5A_10 178.9(3) . . . . ?
C3A_10 C4A_10 C5A_10 C6A_10 -175.1(4) . . . . ?
S1A_10 C4A_10 C5A_10 C6A_10 5.6(5) . . . . ?
C3A_10 C4A_10 C5A_10 S2A_10 4.8(6) . . . . ?
S1A_10 C4A_10 C5A_10 S2A_10 -174.51(19) . . . . ?
C6A_10 C5A_10 S2A_10 C8A_10 -0.2(3) . . . . ?
C4A_10 C5A_10 S2A_10 C8A_10 179.9(3) . . . . ?
C4A_10 C5A_10 C6A_10 C7A_10 180.0(3) . . . . ?
S2A_10 C5A_10 C6A_10 C7A_10 0.1(4) . . . . ?
C5A_10 C6A_10 C7A_10 C8A_10 0.1(4) . . . . ?
C6A_10 C7A_10 C8A_10 C9A_10 178.1(3) . . . . ?
C6A_10 C7A_10 C8A_10 S2A_10 -0.2(4) . . . . ?
C5A_10 S2A_10 C8A_10 C7A_10 0.2(3) . . . . ?
C5A_10 S2A_10 C8A_10 C9A_10 -178.2(3) . . . . ?
C7A_10 C8A_10 C9A_10 C10A_10 175.6(6) . . . . ?
S2A_10 C8A_10 C9A_10 C10A_10 -6.3(7) . . . . ?
C7A_10 C8A_10 C9A_10 S3A_10 -5.6(5) . . . . ?
S2A_10 C8A_10 C9A_10 S3A_10 172.59(19) . . . . ?
C10A_10 C9A_10 S3A_10 C12A_10 0.8(5) . . . . ?
C8A_10 C9A_10 S3A_10 C12A_10 -178.3(3) . . . . ?
C9A_10 S3A_10 C12A_10 C11A_10 -0.9(5) . . . . ?
S3A_10 C12A_10 C11A_10 C10A_10 0.9(8) . . . . ?
C8A_10 C9A_10 C10A_10 C11A_10 178.6(5) . . . . ?
S3A_10 C9A_10 C10A_10 C11A_10 -0.4(8) . . . . ?
C12A_10 C11A_10 C10A_10 C9A_10 -0.3(10) . . . . ?
C10B_10 C9B_10 S3B_10 C12B_10 0.9(19) . . . . ?
C9B_10 S3B_10 C12B_10 C11B_10 -8(3) . . . . ?
S3B_10 C12B_10 C11B_10 C10B_10 13(5) . . . . ?
S3B_10 C9B_10 C10B_10 C11B_10 6(3) . . . . ?
C12B_10 C11B_10 C10B_10 C9B_10 -12(5) . . . . ?
C4C_10 C3C_10 C2C_10 C1C_10 -0.01(19) . . . . ?
C3C_10 C2C_10 C1C_10 S1C_10 0.01(14) . . . . ?
C2C_10 C1C_10 S1C_10 C4C_10 0.00(9) . . . . ?
C2C_10 C3C_10 C4C_10 C5C_10 180.00(14) . . . . ?
C2C_10 C3C_10 C4C_10 S1C_10 0.01(17) . . . . ?
C1C_10 S1C_10 C4C_10 C3C_10 0.00(11) . . . . ?
C1C_10 S1C_10 C4C_10 C5C_10 180.00(10) . . . . ?
C3C_10 C4C_10 C5C_10 C6C_10 173(3) . . . . ?
S1C_10 C4C_10 C5C_10 C6C_10 -7(3) . . . . ?
C3C_10 C4C_10 C5C_10 S2C_10 10(2) . . . . ?
S1C_10 C4C_10 C5C_10 S2C_10 -170(2) . . . . ?
C6C_10 C5C_10 S2C_10 C8C_10 1(3) . . . . ?
C4C_10 C5C_10 S2C_10 C8C_10 167.3(18) . . . . ?
C4C_10 C5C_10 C6C_10 C7C_10 -167(3) . . . . ?
S2C_10 C5C_10 C6C_10 C7C_10 -2(5) . . . . ?
C5C_10 C6C_10 C7C_10 C8C_10 3(6) . . . . ?
C6C_10 C7C_10 C8C_10 C9C_10 -174(3) . . . . ?
C6C_10 C7C_10 C8C_10 S2C_10 -2(5) . . . . ?
C5C_10 S2C_10 C8C_10 C7C_10 0(3) . . . . ?
C5C_10 S2C_10 C8C_10 C9C_10 173(2) . . . . ?
C7C_10 C8C_10 C9C_10 C10C_10 176(4) . . . . ?
S2C_10 C8C_10 C9C_10 C10C_10 4(2) . . . . ?
C7C_10 C8C_10 C9C_10 S3C_10 -4(4) . . . . ?
S2C_10 C8C_10 C9C_10 S3C_10 -176(2) . . . . ?
C10C_10 C9C_10 S3C_10 C12C_10 1(3) . . . . ?
C8C_10 C9C_10 S3C_10 C12C_10 -179(3) . . . . ?
C9C_10 S3C_10 C12C_10 C11C_10 -2(4) . . . . ?
S3C_10 C12C_10 C11C_10 C10C_10 3(5) . . . . ?
C8C_10 C9C_10 C10C_10 C11C_10 -179.99(15) . . . . ?
S3C_10 C9C_10 C10C_10 C11C_10 0.0(2) . . . . ?
C12C_10 C11C_10 C10C_10 C9C_10 -2(4) . . . . ?
C4_11 C3_11 C2_11 C1_11 -4.4(13) . . . . ?
C3_11 C2_11 C1_11 S1_11 8.2(15) . . . . ?
C2_11 C1_11 S1_11 C4_11 -7.5(13) . . . . ?
C2_11 C3_11 C4_11 C5_11 -179.4(11) . . . . ?
C2_11 C3_11 C4_11 S1_11 -1.3(11) . . . . ?
C1_11 S1_11 C4_11 C3_11 4.9(11) . . . . ?
C1_11 S1_11 C4_11 C5_11 -176.8(11) . . . . ?
C3_11 C4_11 C5_11 C6_11 -179.7(10) . . . . ?
S1_11 C4_11 C5_11 C6_11 2.3(16) . . . . ?
C3_11 C4_11 C5_11 S2_11 -3.2(17) . . . . ?
S1_11 C4_11 C5_11 S2_11 178.8(6) . . . . ?
C6_11 C5_11 S2_11 C8_11 1.5(8) . . . . ?
C4_11 C5_11 S2_11 C8_11 -175.6(8) . . . . ?
C4_11 C5_11 C6_11 C7_11 175.3(10) . . . . ?
S2_11 C5_11 C6_11 C7_11 -1.4(9) . . . . ?
C5_11 C6_11 C7_11 C8_11 0.6(10) . . . . ?
C6_11 C7_11 C8_11 C9_11 179.2(10) . . . . ?
C6_11 C7_11 C8_11 S2_11 0.5(9) . . . . ?
C5_11 S2_11 C8_11 C7_11 -1.1(8) . . . . ?
C5_11 S2_11 C8_11 C9_11 -180.0(8) . . . . ?
C7_11 C8_11 C9_11 C10_11 -176.9(10) . . . . ?
S2_11 C8_11 C9_11 C10_11 1.7(17) . . . . ?
C7_11 C8_11 C9_11 S3_11 -6.2(17) . . . . ?
S2_11 C8_11 C9_11 S3_11 172.3(6) . . . . ?
C10_11 C9_11 S3_11 C12_11 -4.8(12) . . . . ?
C8_11 C9_11 S3_11 C12_11 -176.8(13) . . . . ?
C9_11 S3_11 C12_11 C11_11 5.5(16) . . . . ?
S3_11 C12_11 C11_11 C10_11 -5(2) . . . . ?
C8_11 C9_11 C10_11 C11_11 174.3(11) . . . . ?
S3_11 C9_11 C10_11 C11_11 2.9(12) . . . . ?
C12_11 C11_11 C10_11 C9_11 1.2(17) . . . . ?
 
_refine_diff_density_max    1.583
_refine_diff_density_min   -1.360
_refine_diff_density_rms    0.085




