##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'from SHELXL-2014/6 with form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2015-06-08
_journal_date_accepted     2015-07-08
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2015
_journal_volume     71
_journal_issue      8
_journal_page_first     690
_journal_page_last     694
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229615013145
_journal_coeditor_code     FA3372
_publ_contact_author_name     'Marina A. Petrukhina'
_publ_contact_author_address
;
Department of Chemistry
University at Albany
Albany
NY 12222
USA
;
_publ_contact_author_email     mpetrukhina@albany.edu
_publ_contact_author_fax     '(518) 442-3464'
_publ_contact_author_phone     '(518) 442-4406'
_publ_section_title
;
Monoreduced 1,2-dihydrocorannulene versus the parent corannulene
;
loop_
    _publ_author_name
    _publ_author_address
    'Sarah N. Spisak'
;
Department of Chemistry
University at Albany
Albany, NY 12222
USA
;
    'Gabrielle C. Hoover'
;
Department of Chemistry
University at Albany
Albany, NY 12222
USA
;
    'Zheng Wei'
;
Department of Chemistry
University at Albany
Albany, NY 12222
USA
;
    'Alexander V. Zabula'
;
Department of Chemistry
University of Wisconsin
Madison, WI, 53706
USA
;
    'Alexander S. Filatov'
;
Department of Chemistry
University at Albany
Albany, NY 12222
USA
;
    'Marina A. Petrukhina'
;
Department of Chemistry
University at Albany
Albany, NY 12222
USA
;
_publ_section_synopsis
;
The monoreduced 1,2-dihydrocorannulene has been isolated in the form of
potassium salt and structurally characterized for the first time.
;
data_I
_database_code_depnum_ccdc_archive     'CCDC 1405179'
_chemical_name_systematic
;\
Tris[1-methoxy-2-(2-methoxyethoxy)ethane-\
κ³O,O',O'']potassium
hexacyclo[11.5.2.0^4,17^.0^7,16^.0^10,15^.0^14,18^]icosa-\
1,3,5,7(16),8,10(15),11,13,17-nonaenide
;
_chemical_name_common
;\
Tris(diglyme-κ³O,O',O'')potassium
1,2-dihydrocorannulenide
;
_chemical_formula_moiety     'C18 H42 K O9 +, C20 H12 -'
_chemical_formula_sum     'C38 H54 K O9'
_chemical_formula_iupac     '[K (C6 H14 O3)3] (C20 H12)'
_chemical_formula_weight     693.91
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21'
_space_group_name_Hall     'P 2yb'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     9.5274(8)
_cell_length_b     15.4463(13)
_cell_length_c     12.7366(11)
_cell_angle_alpha     90
_cell_angle_beta     98.7310(10)
_cell_angle_gamma     90
_cell_volume     1852.6(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5340
_cell_measurement_theta_min     2.16
_cell_measurement_theta_max     24.67
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.180
_exptl_crystal_size_mid     0.080
_exptl_crystal_size_min     0.040
_exptl_crystal_density_diffrn     1.244
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     746
_exptl_absorpt_coefficient_mu     0.196
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_shelx_estimated_absorpt_T_min     0.966
_shelx_estimated_absorpt_T_max     0.992
_exptl_absorpt_correction_T_min     0.837060
_exptl_absorpt_correction_T_max     1
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method     '0.30° ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     16228
_diffrn_reflns_av_R_equivalents     0.0332
_diffrn_reflns_theta_min     1.618
_diffrn_reflns_theta_max     28.280
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.947
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     8319
_reflns_number_gt     5599
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1038
_refine_ls_R_factor_gt     0.0666
_refine_ls_wR_factor_gt     0.1560
_refine_ls_wR_factor_ref     0.1774
_refine_ls_goodness_of_fit_ref     1.027
_refine_ls_restrained_S_all     1.027
_refine_ls_number_reflns     8319
_refine_ls_number_parameters     515
_refine_ls_number_restraints     326
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0870P)²+0.4677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.459
_refine_diff_density_min     -0.342
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
_refine_ls_abs_structure_details
;
Flack x determined using 2042 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack     0.01(8)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'K' 'K' 0.2009 0.2494
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2003)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2003)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    K K1 0.63006(8) 0.39880(5) 0.68407(6) 0.0376(2) Uani d . 1 1 . .
    C C1 1.2701(4) 0.3280(3) 0.1432(3) 0.0432(9) Uani d . 1 1 . .
    H H1 1.3504 0.3041 0.1177 0.052 Uiso calc R 1 1 . .
    C C2 1.1792(4) 0.2728(3) 0.1886(3) 0.0455(9) Uani d . 1 1 . .
    H H2 1.2012 0.2128 0.1938 0.055 Uiso calc R 1 1 . .
    C C3 1.0532(4) 0.3034(3) 0.2277(3) 0.0417(9) Uani d . 1 1 . .
    C C4 0.9258(5) 0.2579(3) 0.2429(4) 0.0599(13) Uani d . 1 1 . .
    H H4 0.9288 0.1973 0.2557 0.072 Uiso calc R 1 1 . .
    C C5 0.7956(5) 0.3035(3) 0.2387(4) 0.0548(11) Uani d . 1 1 . .
    H H5 0.7110 0.2713 0.2401 0.066 Uiso calc R 1 1 . .
    C C6 0.7860(4) 0.3947(3) 0.2323(3) 0.0443(9) Uani d . 1 1 . .
    C C7 0.6596(4) 0.4489(3) 0.1948(4) 0.0558(12) Uani d . 1 1 . .
    H H7A 0.6107 0.4229 0.1280 0.067 Uiso calc R 1 1 . .
    H H7B 0.5942 0.4441 0.2479 0.067 Uiso calc R 1 1 . .
    C C8 0.6793(5) 0.5414(4) 0.1748(4) 0.0675(14) Uani d . 1 1 . .
    H H8A 0.6051 0.5585 0.1153 0.081 Uiso calc R 1 1 . .
    H H8B 0.6595 0.5733 0.2383 0.081 Uiso calc R 1 1 . .
    C C9 0.8156(4) 0.5731(3) 0.1497(3) 0.0469(10) Uani d . 1 1 . .
    C C10 0.8501(5) 0.6362(3) 0.0782(4) 0.0516(11) Uani d . 1 1 . .
    H H10 0.7786 0.6760 0.0490 0.062 Uiso calc R 1 1 . .
    C C11 0.9864(5) 0.6431(3) 0.0477(4) 0.0537(11) Uani d . 1 1 . .
    H H11 1.0042 0.6885 0.0012 0.064 Uiso calc R 1 1 . .
    C C12 1.0963(4) 0.5846(3) 0.0842(3) 0.0438(9) Uani d . 1 1 . .
    C C13 1.2236(4) 0.5610(3) 0.0432(3) 0.0492(10) Uani d . 1 1 . .
    H H13 1.2618 0.6012 -0.0014 0.059 Uiso calc R 1 1 . .
    C C14 1.2939(4) 0.4827(3) 0.0654(3) 0.0453(10) Uani d . 1 1 . .
    H H14 1.3764 0.4711 0.0342 0.054 Uiso calc R 1 1 . .
    C C15 1.2457(4) 0.4188(3) 0.1339(3) 0.0404(10) Uani d . 1 1 . .
    C C16 1.1341(4) 0.4482(2) 0.1862(3) 0.0341(8) Uani d . 1 1 . .
    C C17 1.0442(3) 0.3925(3) 0.2324(3) 0.0359(8) Uani d . 1 1 . .
    C C18 0.9152(4) 0.4387(3) 0.2367(3) 0.0412(9) Uani d . 1 1 . .
    C C19 0.9288(4) 0.5210(3) 0.1949(3) 0.0396(9) Uani d . 1 1 . .
    C C20 1.0649(4) 0.5272(2) 0.1627(3) 0.0387(9) Uani d . 1 1 . .
    O O1 0.7798(3) 0.5223(2) 0.5734(3) 0.0611(8) Uani d . 1 1 A .
    O O2 0.8447(3) 0.3430(2) 0.5659(3) 0.0617(8) Uani d . 1 1 A .
    O O3 0.7117(4) 0.2206(2) 0.6725(3) 0.0715(10) Uani d . 1 1 A .
    C C21 0.7164(6) 0.6034(4) 0.5475(5) 0.0737(15) Uani d . 1 1 . .
    H H21A 0.6778 0.6263 0.6090 0.111 Uiso calc R 1 1 A .
    H H21B 0.6395 0.5968 0.4876 0.111 Uiso calc R 1 1 . .
    H H21C 0.7877 0.6436 0.5279 0.111 Uiso calc R 1 1 . .
    C C22 0.8373(7) 0.4858(3) 0.4888(4) 0.0693(14) Uani d . 1 1 . .
    H H22A 0.8990 0.5289 0.4607 0.083 Uiso calc R 1 1 A .
    H H22B 0.7595 0.4707 0.4310 0.083 Uiso calc R 1 1 . .
    C C23 0.9209(5) 0.4074(4) 0.5217(5) 0.0779(16) Uani d . 1 1 A .
    H H23A 0.9572 0.3831 0.4590 0.093 Uiso calc R 1 1 . .
    H H23B 1.0040 0.4240 0.5743 0.093 Uiso calc R 1 1 . .
    C C24 0.9132(6) 0.2751(4) 0.6097(6) 0.0829(18) Uani d . 1 1 . .
    H H24A 0.9706 0.2943 0.6771 0.099 Uiso calc R 1 1 A .
    H H24B 0.9806 0.2563 0.5622 0.099 Uiso calc R 1 1 . .
    C C25 0.8351(5) 0.2020(3) 0.6324(5) 0.0660(14) Uani d . 1 1 A .
    H H25A 0.8105 0.1678 0.5664 0.079 Uiso calc R 1 1 . .
    H H25B 0.8963 0.1654 0.6843 0.079 Uiso calc R 1 1 . .
    C C26 0.6253(6) 0.1516(4) 0.6907(4) 0.0697(14) Uani d . 1 1 . .
    H H26A 0.5419 0.1733 0.7189 0.105 Uiso calc R 1 1 A .
    H H26B 0.6784 0.1119 0.7421 0.105 Uiso calc R 1 1 . .
    H H26C 0.5946 0.1208 0.6238 0.105 Uiso calc R 1 1 . .
    O O4 0.8862(6) 0.4349(5) 0.8253(4) 0.0605(14) Uani d PDU 0.70 1 A 1
    O O5 0.6621(6) 0.3536(3) 0.9046(5) 0.0545(12) Uani d PDU 0.70 1 A 1
    O O6 0.4139(6) 0.3011(4) 0.7618(4) 0.0519(14) Uani d PDU 0.70 1 A 1
    C C27 0.981(2) 0.5023(9) 0.8150(8) 0.078(3) Uani d PDU 0.70 1 A 1
    H H27A 0.9701 0.5205 0.7405 0.117 Uiso calc PR 0.70 1 A 1
    H H27B 1.0780 0.4824 0.8381 0.117 Uiso calc PR 0.70 1 A 1
    H H27C 0.9598 0.5513 0.8590 0.117 Uiso calc PR 0.70 1 A 1
    C C28 0.8991(8) 0.4068(5) 0.9336(5) 0.0562(14) Uani d PDU 0.70 1 A 1
    H H28A 0.8738 0.4550 0.9784 0.067 Uiso calc PR 0.70 1 A 1
    H H28B 0.9987 0.3901 0.9592 0.067 Uiso calc PR 0.70 1 A 1
    C C29 0.8036(8) 0.3314(5) 0.9427(5) 0.0625(14) Uani d PDU 0.70 1 A 1
    H H29A 0.8327 0.2821 0.9013 0.075 Uiso calc PR 0.70 1 A 1
    H H29B 0.8119 0.3134 1.0180 0.075 Uiso calc PR 0.70 1 A 1
    C C30 0.5658(11) 0.2938(5) 0.9314(6) 0.0651(16) Uani d PDU 0.70 1 A 1
    H H30A 0.5651 0.2950 1.0091 0.078 Uiso calc PR 0.70 1 A 1
    H H30B 0.5933 0.2349 0.9116 0.078 Uiso calc PR 0.70 1 A 1
    C C31 0.4164(9) 0.3161(6) 0.8720(6) 0.0651(16) Uani d PDU 0.70 1 A 1
    H H31A 0.3441 0.2797 0.8988 0.078 Uiso calc PR 0.70 1 A 1
    H H31B 0.3942 0.3776 0.8842 0.078 Uiso calc PR 0.70 1 A 1
    C C32 0.2775(7) 0.2923(6) 0.7078(7) 0.064(2) Uani d PDU 0.70 1 A 1
    H H32A 0.2812 0.2821 0.6323 0.096 Uiso calc PR 0.70 1 A 1
    H H32B 0.2237 0.3454 0.7158 0.096 Uiso calc PR 0.70 1 A 1
    H H32C 0.2309 0.2432 0.7369 0.096 Uiso calc PR 0.70 1 A 1
    O O4X 0.9198(16) 0.4319(10) 0.7939(9) 0.063(3) Uani d PDU 0.30 1 A 2
    O O5X 0.7037(12) 0.3780(9) 0.9181(12) 0.059(2) Uani d PDU 0.30 1 A 2
    O O6X 0.4492(15) 0.3169(11) 0.7945(10) 0.055(3) Uani d PDU 0.30 1 A 2
    C C27X 0.977(5) 0.5122(19) 0.786(2) 0.075(5) Uani d PDU 0.30 1 A 2
    H H27D 0.9456 0.5357 0.7147 0.112 Uiso calc PR 0.30 1 A 2
    H H27E 1.0812 0.5079 0.7979 0.112 Uiso calc PR 0.30 1 A 2
    H H27F 0.9467 0.5507 0.8392 0.112 Uiso calc PR 0.30 1 A 2
    C C28X 0.9469(16) 0.3830(11) 0.8841(11) 0.059(2) Uani d PDU 0.30 1 A 2
    H H28C 1.0433 0.3982 0.9200 0.071 Uiso calc PR 0.30 1 A 2
    H H28D 0.9497 0.3216 0.8623 0.071 Uiso calc PR 0.30 1 A 2
    C C29X 0.8508(15) 0.3892(16) 0.9627(11) 0.055(2) Uani d PDU 0.30 1 A 2
    H H29C 0.8773 0.3446 1.0179 0.066 Uiso calc PR 0.30 1 A 2
    H H29D 0.8629 0.4466 0.9975 0.066 Uiso calc PR 0.30 1 A 2
    C C30X 0.664(2) 0.2945(11) 0.9330(14) 0.063(2) Uani d PDU 0.30 1 A 2
    H H30C 0.6927 0.2773 1.0080 0.075 Uiso calc PR 0.30 1 A 2
    H H30D 0.7097 0.2549 0.8873 0.075 Uiso calc PR 0.30 1 A 2
    C C31X 0.496(2) 0.2904(14) 0.9023(12) 0.059(2) Uani d PDU 0.30 1 A 2
    H H31C 0.4636 0.2304 0.9120 0.070 Uiso calc PR 0.30 1 A 2
    H H31D 0.4520 0.3283 0.9509 0.070 Uiso calc PR 0.30 1 A 2
    C C32X 0.3063(17) 0.3147(13) 0.7691(14) 0.060(3) Uani d PDU 0.30 1 A 2
    H H32D 0.2790 0.3326 0.6950 0.091 Uiso calc PR 0.30 1 A 2
    H H32E 0.2639 0.3543 0.8157 0.091 Uiso calc PR 0.30 1 A 2
    H H32F 0.2724 0.2557 0.7784 0.091 Uiso calc PR 0.30 1 A 2
    O O7 0.4973(4) 0.5355(3) 0.7858(3) 0.0920(14) Uani d . 1 1 A .
    O O8 0.3742(4) 0.5004(3) 0.5814(3) 0.0816(12) Uani d . 1 1 A .
    O O9 0.4653(3) 0.3545(2) 0.4845(2) 0.0672(10) Uani d . 1 1 A .
    C C33 0.5811(5) 0.5675(3) 0.8780(4) 0.0584(12) Uani d . 1 1 . .
    H H33A 0.6573 0.5262 0.9022 0.088 Uiso calc R 1 1 A .
    H H33B 0.5218 0.5753 0.9339 0.088 Uiso calc R 1 1 . .
    H H33C 0.6224 0.6232 0.8624 0.088 Uiso calc R 1 1 . .
    C C34 0.3904(6) 0.5809(4) 0.7414(5) 0.090(2) Uani d . 1 1 . .
    H H34A 0.4272 0.6384 0.7247 0.108 Uiso calc R 1 1 A .
    H H34B 0.3270 0.5902 0.7951 0.108 Uiso calc R 1 1 . .
    C C35 0.3055(5) 0.5499(4) 0.6480(3) 0.0580(12) Uani d . 1 1 A .
    H H35A 0.2272 0.5151 0.6692 0.070 Uiso calc R 1 1 . .
    H H35B 0.2622 0.6003 0.6074 0.070 Uiso calc R 1 1 . .
    C C36 0.3013(5) 0.4680(3) 0.4912(3) 0.0532(11) Uani d . 1 1 . .
    H H36A 0.2653 0.5171 0.4448 0.064 Uiso calc R 1 1 A .
    H H36B 0.2177 0.4365 0.5094 0.064 Uiso calc R 1 1 . .
    C C37 0.3768(7) 0.4110(4) 0.4315(4) 0.0839(18) Uani d . 1 1 A .
    H H37A 0.3061 0.3782 0.3819 0.101 Uiso calc R 1 1 . .
    H H37B 0.4317 0.4470 0.3877 0.101 Uiso calc R 1 1 . .
    C C38 0.5271(5) 0.2934(3) 0.4248(3) 0.0513(11) Uani d . 1 1 . .
    H H38A 0.5899 0.2556 0.4726 0.077 Uiso calc R 1 1 A .
    H H38B 0.5823 0.3232 0.3768 0.077 Uiso calc R 1 1 . .
    H H38C 0.4525 0.2587 0.3832 0.077 Uiso calc R 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    K1 O6X . 2.698(14) ?
    K1 O6 . 2.849(6) ?
    K1 O2 . 2.850(3) ?
    K1 O4 . 2.858(6) ?
    K1 O9 . 2.860(3) ?
    K1 O5 . 2.865(6) ?
    K1 O7 . 2.869(3) ?
    K1 O3 . 2.871(4) ?
    K1 O1 . 2.876(3) ?
    K1 O4X . 2.944(15) ?
    K1 O5X . 2.974(15) ?
    K1 O8 . 3.025(3) ?
    C1 C2 . 1.401(6) y
    C1 C15 . 1.423(6) y
    C1 H1 . 0.9500 ?
    C2 C3 . 1.447(6) y
    C2 H2 . 0.9500 ?
    C3 C17 . 1.382(6) y
    C3 C4 . 1.441(6) y
    C4 C5 . 1.421(6) y
    C4 H4 . 0.9500 ?
    C5 C6 . 1.413(6) y
    C5 H5 . 0.9500 ?
    C6 C18 . 1.400(5) y
    C6 C7 . 1.484(6) y
    C7 C8 . 1.469(8) y
    C7 H7A . 0.9900 ?
    C7 H7B . 0.9900 ?
    C8 C9 . 1.467(7) y
    C8 H8A . 0.9900 ?
    C8 H8B . 0.9900 ?
    C9 C19 . 1.398(6) y
    C9 C10 . 1.407(6) y
    C10 C11 . 1.414(7) y
    C10 H10 . 0.9500 ?
    C11 C12 . 1.407(6) y
    C11 H11 . 0.9500 ?
    C12 C20 . 1.403(5) y
    C12 C13 . 1.438(6) y
    C13 C14 . 1.390(6) y
    C13 H13 . 0.9500 ?
    C14 C15 . 1.438(6) y
    C14 H14 . 0.9500 ?
    C15 C16 . 1.412(5) y
    C16 C20 . 1.397(6) y
    C16 C17 . 1.405(5) y
    C17 C18 . 1.430(5) y
    C18 C19 . 1.391(6) y
    C19 C20 . 1.422(5) y
    O1 C22 . 1.400(6) ?
    O1 C21 . 1.409(6) ?
    O2 C24 . 1.314(6) ?
    O2 C23 . 1.399(6) ?
    O3 C25 . 1.381(6) ?
    O3 C26 . 1.387(6) ?
    C21 H21A . 0.9800 ?
    C21 H21B . 0.9800 ?
    C21 H21C . 0.9800 ?
    C22 C23 . 1.474(8) ?
    C22 H22A . 0.9900 ?
    C22 H22B . 0.9900 ?
    C23 H23A . 0.9900 ?
    C23 H23B . 0.9900 ?
    C24 C25 . 1.406(8) ?
    C24 H24A . 0.9900 ?
    C24 H24B . 0.9900 ?
    C25 H25A . 0.9900 ?
    C25 H25B . 0.9900 ?
    C26 H26A . 0.9800 ?
    C26 H26B . 0.9800 ?
    C26 H26C . 0.9800 ?
    O4 C27 . 1.395(11) ?
    O4 C28 . 1.432(8) ?
    O5 C30 . 1.381(10) ?
    O5 C29 . 1.404(9) ?
    O6 C32 . 1.382(8) ?
    O6 C31 . 1.419(9) ?
    C27 H27A . 0.9800 ?
    C27 H27B . 0.9800 ?
    C27 H27C . 0.9800 ?
    C28 C29 . 1.493(11) ?
    C28 H28A . 0.9900 ?
    C28 H28B . 0.9900 ?
    C29 H29A . 0.9900 ?
    C29 H29B . 0.9900 ?
    C30 C31 . 1.546(12) ?
    C30 H30A . 0.9900 ?
    C30 H30B . 0.9900 ?
    C31 H31A . 0.9900 ?
    C31 H31B . 0.9900 ?
    C32 H32A . 0.9800 ?
    C32 H32B . 0.9800 ?
    C32 H32C . 0.9800 ?
    O4X C27X . 1.368(16) ?
    O4X C28X . 1.366(15) ?
    O5X C30X . 1.364(16) ?
    O5X C29X . 1.440(15) ?
    O6X C32X . 1.351(16) ?
    O6X C31X . 1.438(16) ?
    C27X H27D . 0.9800 ?
    C27X H27E . 0.9800 ?
    C27X H27F . 0.9800 ?
    C28X C29X . 1.458(14) ?
    C28X H28C . 0.9900 ?
    C28X H28D . 0.9900 ?
    C29X H29C . 0.9900 ?
    C29X H29D . 0.9900 ?
    C30X C31X . 1.590(18) ?
    C30X H30C . 0.9900 ?
    C30X H30D . 0.9900 ?
    C31X H31C . 0.9900 ?
    C31X H31D . 0.9900 ?
    C32X H32D . 0.9800 ?
    C32X H32E . 0.9800 ?
    C32X H32F . 0.9800 ?
    O7 C34 . 1.294(6) ?
    O7 C33 . 1.406(6) ?
    O8 C36 . 1.346(6) ?
    O8 C35 . 1.379(5) ?
    O9 C37 . 1.325(6) ?
    O9 C38 . 1.397(5) ?
    C33 H33A . 0.9800 ?
    C33 H33B . 0.9800 ?
    C33 H33C . 0.9800 ?
    C34 C35 . 1.416(7) ?
    C34 H34A . 0.9900 ?
    C34 H34B . 0.9900 ?
    C35 H35A . 0.9900 ?
    C35 H35B . 0.9900 ?
    C36 C37 . 1.427(7) ?
    C36 H36A . 0.9900 ?
    C36 H36B . 0.9900 ?
    C37 H37A . 0.9900 ?
    C37 H37B . 0.9900 ?
    C38 H38A . 0.9800 ?
    C38 H38B . 0.9800 ?
    C38 H38C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O6X K1 O6 . . 11.0(3) ?
    O6X K1 O2 . . 134.4(4) ?
    O6 K1 O2 . . 129.63(15) ?
    O6X K1 O4 . . 108.4(3) ?
    O6 K1 O4 . . 118.52(16) ?
    O2 K1 O4 . . 77.22(12) ?
    O6X K1 O9 . . 92.5(3) ?
    O6 K1 O9 . . 81.61(13) ?
    O2 K1 O9 . . 78.44(9) ?
    O4 K1 O9 . . 155.09(12) ?
    O6X K1 O5 . . 49.9(3) ?
    O6 K1 O5 . . 60.34(15) ?
    O2 K1 O5 . . 117.75(14) ?
    O4 K1 O5 . . 58.45(15) ?
    O9 K1 O5 . . 140.82(13) ?
    O6X K1 O7 . . 75.5(4) ?
    O6 K1 O7 . . 80.89(17) ?
    O2 K1 O7 . . 149.48(13) ?
    O4 K1 O7 . . 87.99(14) ?
    O9 K1 O7 . . 110.92(10) ?
    O5 K1 O7 . . 74.07(15) ?
    O6X K1 O3 . . 77.1(4) ?
    O6 K1 O3 . . 74.06(15) ?
    O2 K1 O3 . . 57.41(10) ?
    O4 K1 O3 . . 90.42(16) ?
    O9 K1 O3 . . 80.88(10) ?
    O5 K1 O3 . . 80.04(14) ?
    O7 K1 O3 . . 150.50(13) ?
    O6X K1 O1 . . 165.9(4) ?
    O6 K1 O1 . . 163.78(14) ?
    O2 K1 O1 . . 59.51(10) ?
    O4 K1 O1 . . 74.90(14) ?
    O9 K1 O1 . . 88.25(11) ?
    O5 K1 O1 . . 130.92(13) ?
    O7 K1 O1 . . 91.06(13) ?
    O3 K1 O1 . . 116.91(10) ?
    O6X K1 O4X . . 117.4(3) ?
    O6 K1 O4X . . 127.0(3) ?
    O2 K1 O4X . . 66.8(3) ?
    O4 K1 O4X . . 10.8(2) ?
    O9 K1 O4X . . 144.3(3) ?
    O5 K1 O4X . . 67.9(2) ?
    O7 K1 O4X . . 95.9(3) ?
    O3 K1 O4X . . 87.1(3) ?
    O1 K1 O4X . . 67.6(3) ?
    O6X K1 O5X . . 60.0(3) ?
    O6 K1 O5X . . 70.6(2) ?
    O2 K1 O5X . . 114.7(3) ?
    O4 K1 O5X . . 48.8(2) ?
    O9 K1 O5X . . 151.5(2) ?
    O5 K1 O5X . . 10.7(2) ?
    O7 K1 O5X . . 71.4(3) ?
    O3 K1 O5X . . 85.6(3) ?
    O1 K1 O5X . . 120.2(2) ?
    O4X K1 O5X . . 58.7(3) ?
    O6X K1 O8 . . 86.1(3) ?
    O6 K1 O8 . . 81.24(16) ?
    O2 K1 O8 . . 121.62(10) ?
    O4 K1 O8 . . 136.56(16) ?
    O9 K1 O8 . . 56.09(9) ?
    O5 K1 O8 . . 120.62(14) ?
    O7 K1 O8 . . 55.39(10) ?
    O3 K1 O8 . . 133.01(11) ?
    O1 K1 O8 . . 82.60(11) ?
    O4X K1 O8 . . 138.7(3) ?
    O5X K1 O8 . . 122.8(3) ?
    C2 C1 C15 . . 122.1(4) ?
    C2 C1 H1 . . 119.0 ?
    C15 C1 H1 . . 119.0 ?
    C1 C2 C3 . . 122.7(4) ?
    C1 C2 H2 . . 118.6 ?
    C3 C2 H2 . . 118.6 ?
    C17 C3 C4 . . 114.9(4) ?
    C17 C3 C2 . . 113.6(4) ?
    C4 C3 C2 . . 130.3(4) ?
    C5 C4 C3 . . 120.1(4) ?
    C5 C4 H4 . . 119.9 ?
    C3 C4 H4 . . 119.9 ?
    C6 C5 C4 . . 123.1(4) ?
    C6 C5 H5 . . 118.5 ?
    C4 C5 H5 . . 118.5 ?
    C18 C6 C5 . . 115.6(4) ?
    C18 C6 C7 . . 113.9(4) ?
    C5 C6 C7 . . 128.5(4) ?
    C8 C7 C6 . . 119.0(4) ?
    C8 C7 H7A . . 107.6 ?
    C6 C7 H7A . . 107.6 ?
    C8 C7 H7B . . 107.6 ?
    C6 C7 H7B . . 107.6 ?
    H7A C7 H7B . . 107.0 ?
    C9 C8 C7 . . 120.2(4) ?
    C9 C8 H8A . . 107.3 ?
    C7 C8 H8A . . 107.3 ?
    C9 C8 H8B . . 107.3 ?
    C7 C8 H8B . . 107.3 ?
    H8A C8 H8B . . 106.9 ?
    C19 C9 C10 . . 115.1(4) ?
    C19 C9 C8 . . 111.8(4) ?
    C10 C9 C8 . . 132.3(4) ?
    C9 C10 C11 . . 123.0(4) ?
    C9 C10 H10 . . 118.5 ?
    C11 C10 H10 . . 118.5 ?
    C12 C11 C10 . . 122.0(4) ?
    C12 C11 H11 . . 119.0 ?
    C10 C11 H11 . . 119.0 ?
    C20 C12 C11 . . 114.4(4) ?
    C20 C12 C13 . . 112.4(4) ?
    C11 C12 C13 . . 132.0(4) ?
    C14 C13 C12 . . 123.6(4) ?
    C14 C13 H13 . . 118.2 ?
    C12 C13 H13 . . 118.2 ?
    C13 C14 C15 . . 122.2(4) ?
    C13 C14 H14 . . 118.9 ?
    C15 C14 H14 . . 118.9 ?
    C16 C15 C1 . . 113.7(4) ?
    C16 C15 C14 . . 113.4(4) ?
    C1 C15 C14 . . 131.6(4) ?
    C20 C16 C17 . . 109.0(3) ?
    C20 C16 C15 . . 123.0(4) ?
    C17 C16 C15 . . 123.5(4) ?
    C3 C17 C16 . . 123.1(3) ?
    C3 C17 C18 . . 124.0(4) ?
    C16 C17 C18 . . 107.1(4) ?
    C19 C18 C6 . . 124.1(4) ?
    C19 C18 C17 . . 108.1(3) ?
    C6 C18 C17 . . 120.8(4) ?
    C18 C19 C9 . . 124.9(4) ?
    C18 C19 C20 . . 108.3(3) ?
    C9 C19 C20 . . 121.6(4) ?
    C16 C20 C12 . . 124.0(4) ?
    C16 C20 C19 . . 107.5(3) ?
    C12 C20 C19 . . 123.4(4) ?
    C22 O1 C21 . . 112.5(4) ?
    C22 O1 K1 . . 113.0(3) ?
    C21 O1 K1 . . 118.5(3) ?
    C24 O2 C23 . . 118.9(4) ?
    C24 O2 K1 . . 111.5(3) ?
    C23 O2 K1 . . 117.1(3) ?
    C25 O3 C26 . . 117.5(4) ?
    C25 O3 K1 . . 118.1(3) ?
    C26 O3 K1 . . 123.8(3) ?
    O1 C21 H21A . . 109.5 ?
    O1 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    O1 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    O1 C22 C23 . . 111.7(4) ?
    O1 C22 H22A . . 109.3 ?
    C23 C22 H22A . . 109.3 ?
    O1 C22 H22B . . 109.3 ?
    C23 C22 H22B . . 109.3 ?
    H22A C22 H22B . . 107.9 ?
    O2 C23 C22 . . 114.0(4) ?
    O2 C23 H23A . . 108.8 ?
    C22 C23 H23A . . 108.8 ?
    O2 C23 H23B . . 108.8 ?
    C22 C23 H23B . . 108.8 ?
    H23A C23 H23B . . 107.6 ?
    O2 C24 C25 . . 119.0(5) ?
    O2 C24 H24A . . 107.6 ?
    C25 C24 H24A . . 107.6 ?
    O2 C24 H24B . . 107.6 ?
    C25 C24 H24B . . 107.6 ?
    H24A C24 H24B . . 107.0 ?
    O3 C25 C24 . . 114.6(4) ?
    O3 C25 H25A . . 108.6 ?
    C24 C25 H25A . . 108.6 ?
    O3 C25 H25B . . 108.6 ?
    C24 C25 H25B . . 108.6 ?
    H25A C25 H25B . . 107.6 ?
    O3 C26 H26A . . 109.5 ?
    O3 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    O3 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    C27 O4 C28 . . 110.7(6) ?
    C27 O4 K1 . . 125.9(6) ?
    C28 O4 K1 . . 119.2(4) ?
    C30 O5 C29 . . 113.0(6) ?
    C30 O5 K1 . . 115.5(4) ?
    C29 O5 K1 . . 110.6(4) ?
    C32 O6 C31 . . 112.4(6) ?
    C32 O6 K1 . . 123.6(4) ?
    C31 O6 K1 . . 110.6(4) ?
    O4 C27 H27A . . 109.5 ?
    O4 C27 H27B . . 109.5 ?
    H27A C27 H27B . . 109.5 ?
    O4 C27 H27C . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
    O4 C28 C29 . . 110.3(5) ?
    O4 C28 H28A . . 109.6 ?
    C29 C28 H28A . . 109.6 ?
    O4 C28 H28B . . 109.6 ?
    C29 C28 H28B . . 109.6 ?
    H28A C28 H28B . . 108.1 ?
    O5 C29 C28 . . 110.4(6) ?
    O5 C29 H29A . . 109.6 ?
    C28 C29 H29A . . 109.6 ?
    O5 C29 H29B . . 109.6 ?
    C28 C29 H29B . . 109.6 ?
    H29A C29 H29B . . 108.1 ?
    O5 C30 C31 . . 109.0(6) ?
    O5 C30 H30A . . 109.9 ?
    C31 C30 H30A . . 109.9 ?
    O5 C30 H30B . . 109.9 ?
    C31 C30 H30B . . 109.9 ?
    H30A C30 H30B . . 108.3 ?
    O6 C31 C30 . . 108.9(6) ?
    O6 C31 H31A . . 109.9 ?
    C30 C31 H31A . . 109.9 ?
    O6 C31 H31B . . 109.9 ?
    C30 C31 H31B . . 109.9 ?
    H31A C31 H31B . . 108.3 ?
    O6 C32 H32A . . 109.5 ?
    O6 C32 H32B . . 109.5 ?
    H32A C32 H32B . . 109.5 ?
    O6 C32 H32C . . 109.5 ?
    H32A C32 H32C . . 109.5 ?
    H32B C32 H32C . . 109.5 ?
    C27X O4X C28X . . 122.5(16) ?
    C27X O4X K1 . . 118.7(19) ?
    C28X O4X K1 . . 110.3(9) ?
    C30X O5X C29X . . 109.4(15) ?
    C30X O5X K1 . . 102.3(10) ?
    C29X O5X K1 . . 116.7(9) ?
    C32X O6X C31X . . 112.1(13) ?
    C32X O6X K1 . . 126.0(10) ?
    C31X O6X K1 . . 120.1(9) ?
    O4X C27X H27D . . 109.5 ?
    O4X C27X H27E . . 109.5 ?
    H27D C27X H27E . . 109.5 ?
    O4X C27X H27F . . 109.5 ?
    H27D C27X H27F . . 109.5 ?
    H27E C27X H27F . . 109.5 ?
    O4X C28X C29X . . 118.9(14) ?
    O4X C28X H28C . . 107.6 ?
    C29X C28X H28C . . 107.6 ?
    O4X C28X H28D . . 107.6 ?
    C29X C28X H28D . . 107.6 ?
    H28C C28X H28D . . 107.0 ?
    O5X C29X C28X . . 113.3(13) ?
    O5X C29X H29C . . 108.9 ?
    C28X C29X H29C . . 108.9 ?
    O5X C29X H29D . . 108.9 ?
    C28X C29X H29D . . 108.9 ?
    H29C C29X H29D . . 107.7 ?
    O5X C30X C31X . . 107.1(14) ?
    O5X C30X H30C . . 110.3 ?
    C31X C30X H30C . . 110.3 ?
    O5X C30X H30D . . 110.3 ?
    C31X C30X H30D . . 110.3 ?
    H30C C30X H30D . . 108.5 ?
    O6X C31X C30X . . 112.2(12) ?
    O6X C31X H31C . . 109.2 ?
    C30X C31X H31C . . 109.2 ?
    O6X C31X H31D . . 109.2 ?
    C30X C31X H31D . . 109.2 ?
    H31C C31X H31D . . 107.9 ?
    O6X C32X H32D . . 109.5 ?
    O6X C32X H32E . . 109.5 ?
    H32D C32X H32E . . 109.5 ?
    O6X C32X H32F . . 109.5 ?
    H32D C32X H32F . . 109.5 ?
    H32E C32X H32F . . 109.5 ?
    C34 O7 C33 . . 119.0(4) ?
    C34 O7 K1 . . 125.0(3) ?
    C33 O7 K1 . . 113.8(3) ?
    C36 O8 C35 . . 120.0(4) ?
    C36 O8 K1 . . 117.0(3) ?
    C35 O8 K1 . . 116.6(3) ?
    C37 O9 C38 . . 117.1(4) ?
    C37 O9 K1 . . 121.1(3) ?
    C38 O9 K1 . . 115.2(2) ?
    O7 C33 H33A . . 109.5 ?
    O7 C33 H33B . . 109.5 ?
    H33A C33 H33B . . 109.5 ?
    O7 C33 H33C . . 109.5 ?
    H33A C33 H33C . . 109.5 ?
    H33B C33 H33C . . 109.5 ?
    O7 C34 C35 . . 119.7(5) ?
    O7 C34 H34A . . 107.4 ?
    C35 C34 H34A . . 107.4 ?
    O7 C34 H34B . . 107.4 ?
    C35 C34 H34B . . 107.4 ?
    H34A C34 H34B . . 106.9 ?
    O8 C35 C34 . . 116.1(4) ?
    O8 C35 H35A . . 108.3 ?
    C34 C35 H35A . . 108.3 ?
    O8 C35 H35B . . 108.3 ?
    C34 C35 H35B . . 108.3 ?
    H35A C35 H35B . . 107.4 ?
    O8 C36 C37 . . 116.6(4) ?
    O8 C36 H36A . . 108.1 ?
    C37 C36 H36A . . 108.1 ?
    O8 C36 H36B . . 108.1 ?
    C37 C36 H36B . . 108.1 ?
    H36A C36 H36B . . 107.3 ?
    O9 C37 C36 . . 117.8(4) ?
    O9 C37 H37A . . 107.8 ?
    C36 C37 H37A . . 107.8 ?
    O9 C37 H37B . . 107.8 ?
    C36 C37 H37B . . 107.8 ?
    H37A C37 H37B . . 107.2 ?
    O9 C38 H38A . . 109.5 ?
    O9 C38 H38B . . 109.5 ?
    H38A C38 H38B . . 109.5 ?
    O9 C38 H38C . . 109.5 ?
    H38A C38 H38C . . 109.5 ?
    H38B C38 H38C . . 109.5 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C15 C1 C2 C3 . . . . 1.0(6) ?
    C1 C2 C3 C17 . . . . -10.1(6) ?
    C1 C2 C3 C4 . . . . 156.5(5) ?
    C17 C3 C4 C5 . . . . 13.2(6) ?
    C2 C3 C4 C5 . . . . -153.3(5) ?
    C3 C4 C5 C6 . . . . -7.6(7) ?
    C4 C5 C6 C18 . . . . -3.6(6) ?
    C4 C5 C6 C7 . . . . 159.2(4) ?
    C18 C6 C7 C8 . . . . -4.8(6) ?
    C5 C6 C7 C8 . . . . -167.8(4) ?
    C6 C7 C8 C9 . . . . 24.6(6) ?
    C7 C8 C9 C19 . . . . -28.1(6) ?
    C7 C8 C9 C10 . . . . 140.9(5) ?
    C19 C9 C10 C11 . . . . 4.3(6) ?
    C8 C9 C10 C11 . . . . -164.5(5) ?
    C9 C10 C11 C12 . . . . 2.5(7) ?
    C10 C11 C12 C20 . . . . -7.9(6) ?
    C10 C11 C12 C13 . . . . 158.4(4) ?
    C20 C12 C13 C14 . . . . 10.3(5) ?
    C11 C12 C13 C14 . . . . -156.2(4) ?
    C12 C13 C14 C15 . . . . -1.4(6) ?
    C2 C1 C15 C16 . . . . 7.5(5) ?
    C2 C1 C15 C14 . . . . -158.5(4) ?
    C13 C14 C15 C16 . . . . -7.9(5) ?
    C13 C14 C15 C1 . . . . 158.2(4) ?
    C1 C15 C16 C20 . . . . -160.6(3) ?
    C14 C15 C16 C20 . . . . 8.0(5) ?
    C1 C15 C16 C17 . . . . -7.1(5) ?
    C14 C15 C16 C17 . . . . 161.6(3) ?
    C4 C3 C17 C16 . . . . -158.0(4) ?
    C2 C3 C17 C16 . . . . 10.8(5) ?
    C4 C3 C17 C18 . . . . -8.5(6) ?
    C2 C3 C17 C18 . . . . 160.3(4) ?
    C20 C16 C17 C3 . . . . 154.3(3) ?
    C15 C16 C17 C3 . . . . -2.4(6) ?
    C20 C16 C17 C18 . . . . 0.4(4) ?
    C15 C16 C17 C18 . . . . -156.3(3) ?
    C5 C6 C18 C19 . . . . 155.7(4) ?
    C7 C6 C18 C19 . . . . -9.7(5) ?
    C5 C6 C18 C17 . . . . 8.6(5) ?
    C7 C6 C18 C17 . . . . -156.7(4) ?
    C3 C17 C18 C19 . . . . -154.3(4) ?
    C16 C17 C18 C19 . . . . -0.7(4) ?
    C3 C17 C18 C6 . . . . -2.5(6) ?
    C16 C17 C18 C6 . . . . 151.1(3) ?
    C6 C18 C19 C9 . . . . 4.7(6) ?
    C17 C18 C19 C9 . . . . 155.3(4) ?
    C6 C18 C19 C20 . . . . -149.9(4) ?
    C17 C18 C19 C20 . . . . 0.7(4) ?
    C10 C9 C19 C18 . . . . -156.8(4) ?
    C8 C9 C19 C18 . . . . 14.3(6) ?
    C10 C9 C19 C20 . . . . -5.3(5) ?
    C8 C9 C19 C20 . . . . 165.8(4) ?
    C17 C16 C20 C12 . . . . -155.5(3) ?
    C15 C16 C20 C12 . . . . 1.3(5) ?
    C17 C16 C20 C19 . . . . 0.0(4) ?
    C15 C16 C20 C19 . . . . 156.9(3) ?
    C11 C12 C20 C16 . . . . 158.7(4) ?
    C13 C12 C20 C16 . . . . -10.3(5) ?
    C11 C12 C20 C19 . . . . 6.9(5) ?
    C13 C12 C20 C19 . . . . -162.1(4) ?
    C18 C19 C20 C16 . . . . -0.4(4) ?
    C9 C19 C20 C16 . . . . -156.1(3) ?
    C18 C19 C20 C12 . . . . 155.3(4) ?
    C9 C19 C20 C12 . . . . -0.4(6) ?
    O6X K1 O1 C22 . . . . -147.1(11) ?
    O6 K1 O1 C22 . . . . -105.0(6) ?
    O2 K1 O1 C22 . . . . 23.7(3) ?
    O4 K1 O1 C22 . . . . 107.6(4) ?
    O9 K1 O1 C22 . . . . -53.9(3) ?
    O5 K1 O1 C22 . . . . 125.6(4) ?
    O7 K1 O1 C22 . . . . -164.8(3) ?
    O3 K1 O1 C22 . . . . 25.0(4) ?
    O4X K1 O1 C22 . . . . 99.2(5) ?
    O5X K1 O1 C22 . . . . 126.3(5) ?
    O8 K1 O1 C22 . . . . -109.9(3) ?
    O6X K1 O1 C21 . . . . -12.3(12) ?
    O6 K1 O1 C21 . . . . 29.8(7) ?
    O2 K1 O1 C21 . . . . 158.5(4) ?
    O4 K1 O1 C21 . . . . -117.7(4) ?
    O9 K1 O1 C21 . . . . 80.9(4) ?
    O5 K1 O1 C21 . . . . -99.7(4) ?
    O7 K1 O1 C21 . . . . -30.0(4) ?
    O3 K1 O1 C21 . . . . 159.7(3) ?
    O4X K1 O1 C21 . . . . -126.0(5) ?
    O5X K1 O1 C21 . . . . -99.0(5) ?
    O8 K1 O1 C21 . . . . 24.9(4) ?
    O6X K1 O2 C24 . . . . -36.1(6) ?
    O6 K1 O2 C24 . . . . -49.4(4) ?
    O4 K1 O2 C24 . . . . 67.2(4) ?
    O9 K1 O2 C24 . . . . -118.1(4) ?
    O5 K1 O2 C24 . . . . 23.7(4) ?
    O7 K1 O2 C24 . . . . 130.1(4) ?
    O3 K1 O2 C24 . . . . -31.7(4) ?
    O1 K1 O2 C24 . . . . 147.0(4) ?
    O4X K1 O2 C24 . . . . 70.3(5) ?
    O5X K1 O2 C24 . . . . 35.2(5) ?
    O8 K1 O2 C24 . . . . -155.5(4) ?
    O6X K1 O2 C23 . . . . -178.0(5) ?
    O6 K1 O2 C23 . . . . 168.7(3) ?
    O4 K1 O2 C23 . . . . -74.7(4) ?
    O9 K1 O2 C23 . . . . 100.0(3) ?
    O5 K1 O2 C23 . . . . -118.1(3) ?
    O7 K1 O2 C23 . . . . -11.8(4) ?
    O3 K1 O2 C23 . . . . -173.5(4) ?
    O1 K1 O2 C23 . . . . 5.2(3) ?
    O4X K1 O2 C23 . . . . -71.5(4) ?
    O5X K1 O2 C23 . . . . -106.7(4) ?
    O8 K1 O2 C23 . . . . 62.6(4) ?
    O6X K1 O3 C25 . . . . -170.1(5) ?
    O6 K1 O3 C25 . . . . 179.0(4) ?
    O2 K1 O3 C25 . . . . 13.2(4) ?
    O4 K1 O3 C25 . . . . -61.3(4) ?
    O9 K1 O3 C25 . . . . 95.2(4) ?
    O5 K1 O3 C25 . . . . -119.1(4) ?
    O7 K1 O3 C25 . . . . -148.0(4) ?
    O1 K1 O3 C25 . . . . 11.9(4) ?
    O4X K1 O3 C25 . . . . -51.1(4) ?
    O5X K1 O3 C25 . . . . -109.9(4) ?
    O8 K1 O3 C25 . . . . 117.9(4) ?
    O6X K1 O3 C26 . . . . 19.3(4) ?
    O6 K1 O3 C26 . . . . 8.4(4) ?
    O2 K1 O3 C26 . . . . -157.5(4) ?
    O4 K1 O3 C26 . . . . 128.0(4) ?
    O9 K1 O3 C26 . . . . -75.4(4) ?
    O5 K1 O3 C26 . . . . 70.2(4) ?
    O7 K1 O3 C26 . . . . 41.4(5) ?
    O1 K1 O3 C26 . . . . -158.7(4) ?
    O4X K1 O3 C26 . . . . 138.3(4) ?
    O5X K1 O3 C26 . . . . 79.4(4) ?
    O8 K1 O3 C26 . . . . -52.7(4) ?
    C21 O1 C22 C23 . . . . 171.8(5) ?
    K1 O1 C22 C23 . . . . -50.7(5) ?
    C24 O2 C23 C22 . . . . -171.7(5) ?
    K1 O2 C23 C22 . . . . -32.8(6) ?
    O1 C22 C23 O2 . . . . 57.0(7) ?
    C23 O2 C24 C25 . . . . -165.8(5) ?
    K1 O2 C24 C25 . . . . 53.1(7) ?
    C26 O3 C25 C24 . . . . 176.3(5) ?
    K1 O3 C25 C24 . . . . 5.0(7) ?
    O2 C24 C25 O3 . . . . -40.4(8) ?
    O6X K1 O4 C27 . . . . -153.2(11) ?
    O6 K1 O4 C27 . . . . -157.7(10) ?
    O2 K1 O4 C27 . . . . 73.9(10) ?
    O9 K1 O4 C27 . . . . 61.4(11) ?
    O5 K1 O4 C27 . . . . -151.7(10) ?
    O7 K1 O4 C27 . . . . -79.2(10) ?
    O3 K1 O4 C27 . . . . 130.2(10) ?
    O1 K1 O4 C27 . . . . 12.4(10) ?
    O4X K1 O4 C27 . . . . 58(2) ?
    O5X K1 O4 C27 . . . . -146.0(11) ?
    O8 K1 O4 C27 . . . . -49.0(10) ?
    O6X K1 O4 C28 . . . . 1.7(7) ?
    O6 K1 O4 C28 . . . . -2.8(6) ?
    O2 K1 O4 C28 . . . . -131.2(6) ?
    O9 K1 O4 C28 . . . . -143.7(5) ?
    O5 K1 O4 C28 . . . . 3.2(5) ?
    O7 K1 O4 C28 . . . . 75.7(5) ?
    O3 K1 O4 C28 . . . . -74.8(5) ?
    O1 K1 O4 C28 . . . . 167.4(6) ?
    O4X K1 O4 C28 . . . . -147(2) ?
    O5X K1 O4 C28 . . . . 9.0(6) ?
    O8 K1 O4 C28 . . . . 106.0(6) ?
    O6X K1 O5 C30 . . . . 15.3(7) ?
    O6 K1 O5 C30 . . . . 11.1(6) ?
    O2 K1 O5 C30 . . . . -110.9(6) ?
    O4 K1 O5 C30 . . . . -162.9(6) ?
    O9 K1 O5 C30 . . . . -4.2(7) ?
    O7 K1 O5 C30 . . . . 99.5(6) ?
    O3 K1 O5 C30 . . . . -66.2(6) ?
    O1 K1 O5 C30 . . . . 176.7(5) ?
    O4X K1 O5 C30 . . . . -157.1(7) ?
    O5X K1 O5 C30 . . . . 173(2) ?
    O8 K1 O5 C30 . . . . 68.3(6) ?
    O6X K1 O5 C29 . . . . 145.2(7) ?
    O6 K1 O5 C29 . . . . 141.0(5) ?
    O2 K1 O5 C29 . . . . 19.0(5) ?
    O4 K1 O5 C29 . . . . -33.0(4) ?
    O9 K1 O5 C29 . . . . 125.7(4) ?
    O7 K1 O5 C29 . . . . -130.6(5) ?
    O3 K1 O5 C29 . . . . 63.7(4) ?
    O1 K1 O5 C29 . . . . -53.4(5) ?
    O4X K1 O5 C29 . . . . -27.1(5) ?
    O5X K1 O5 C29 . . . . -56.9(19) ?
    O8 K1 O5 C29 . . . . -161.8(4) ?
    O6X K1 O6 C32 . . . . 145(3) ?
    O2 K1 O6 C32 . . . . -94.5(6) ?
    O4 K1 O6 C32 . . . . 168.4(6) ?
    O9 K1 O6 C32 . . . . -27.2(6) ?
    O5 K1 O6 C32 . . . . 162.5(7) ?
    O7 K1 O6 C32 . . . . 85.7(6) ?
    O3 K1 O6 C32 . . . . -110.0(6) ?
    O1 K1 O6 C32 . . . . 24.7(9) ?
    O4X K1 O6 C32 . . . . 176.4(7) ?
    O5X K1 O6 C32 . . . . 159.1(7) ?
    O8 K1 O6 C32 . . . . 29.6(6) ?
    O6X K1 O6 C31 . . . . 8(2) ?
    O2 K1 O6 C31 . . . . 127.7(5) ?
    O4 K1 O6 C31 . . . . 30.7(6) ?
    O9 K1 O6 C31 . . . . -164.9(6) ?
    O5 K1 O6 C31 . . . . 24.8(5) ?
    O7 K1 O6 C31 . . . . -52.0(6) ?
    O3 K1 O6 C31 . . . . 112.3(6) ?
    O1 K1 O6 C31 . . . . -113.0(6) ?
    O4X K1 O6 C31 . . . . 38.6(7) ?
    O5X K1 O6 C31 . . . . 21.3(6) ?
    O8 K1 O6 C31 . . . . -108.1(6) ?
    C27 O4 C28 C29 . . . . -176.8(10) ?
    K1 O4 C28 C29 . . . . 24.7(8) ?
    C30 O5 C29 C28 . . . . -166.9(6) ?
    K1 O5 C29 C28 . . . . 61.9(6) ?
    O4 C28 C29 O5 . . . . -58.1(8) ?
    C29 O5 C30 C31 . . . . -171.4(6) ?
    K1 O5 C30 C31 . . . . -42.6(8) ?
    C32 O6 C31 C30 . . . . 160.5(7) ?
    K1 O6 C31 C30 . . . . -56.7(7) ?
    O5 C30 C31 O6 . . . . 68.4(8) ?
    O6X K1 O4X C27X . . . . -134(2) ?
    O6 K1 O4X C27X . . . . -140.1(19) ?
    O2 K1 O4X C27X . . . . 96.8(19) ?
    O4 K1 O4X C27X . . . . -100(3) ?
    O9 K1 O4X C27X . . . . 82(2) ?
    O5 K1 O4X C27X . . . . -127(2) ?
    O7 K1 O4X C27X . . . . -57.0(19) ?
    O3 K1 O4X C27X . . . . 152.4(19) ?
    O1 K1 O4X C27X . . . . 31.6(19) ?
    O5X K1 O4X C27X . . . . -121(2) ?
    O8 K1 O4X C27X . . . . -15(2) ?
    O6X K1 O4X C28X . . . . 15.1(12) ?
    O6 K1 O4X C28X . . . . 8.8(12) ?
    O2 K1 O4X C28X . . . . -114.3(11) ?
    O4 K1 O4X C28X . . . . 49.2(18) ?
    O9 K1 O4X C28X . . . . -128.6(9) ?
    O5 K1 O4X C28X . . . . 21.7(10) ?
    O7 K1 O4X C28X . . . . 91.9(11) ?
    O3 K1 O4X C28X . . . . -58.7(11) ?
    O1 K1 O4X C28X . . . . -179.5(11) ?
    O5X K1 O4X C28X . . . . 27.9(10) ?
    O8 K1 O4X C28X . . . . 133.5(10) ?
    O6X K1 O5X C30X . . . . 42.8(11) ?
    O6 K1 O5X C30X . . . . 39.8(10) ?
    O2 K1 O5X C30X . . . . -85.8(10) ?
    O4 K1 O5X C30X . . . . -129.3(12) ?
    O9 K1 O5X C30X . . . . 26.8(14) ?
    O5 K1 O5X C30X . . . . 23.4(17) ?
    O7 K1 O5X C30X . . . . 126.4(10) ?
    O3 K1 O5X C30X . . . . -34.9(10) ?
    O1 K1 O5X C30X . . . . -153.6(9) ?
    O4X K1 O5X C30X . . . . -124.1(12) ?
    O8 K1 O5X C30X . . . . 105.0(10) ?
    O6X K1 O5X C29X . . . . 162.2(15) ?
    O6 K1 O5X C29X . . . . 159.2(14) ?
    O2 K1 O5X C29X . . . . 33.6(14) ?
    O4 K1 O5X C29X . . . . -9.9(12) ?
    O9 K1 O5X C29X . . . . 146.2(12) ?
    O5 K1 O5X C29X . . . . 143(3) ?
    O7 K1 O5X C29X . . . . -114.2(14) ?
    O3 K1 O5X C29X . . . . 84.5(14) ?
    O1 K1 O5X C29X . . . . -34.2(15) ?
    O4X K1 O5X C29X . . . . -4.7(13) ?
    O8 K1 O5X C29X . . . . -135.6(13) ?
    O6 K1 O6X C32X . . . . -45(2) ?
    O2 K1 O6X C32X . . . . -113.8(15) ?
    O4 K1 O6X C32X . . . . 156.3(15) ?
    O9 K1 O6X C32X . . . . -37.6(16) ?
    O5 K1 O6X C32X . . . . 154.6(18) ?
    O7 K1 O6X C32X . . . . 73.4(16) ?
    O3 K1 O6X C32X . . . . -117.6(16) ?
    O1 K1 O6X C32X . . . . 55(2) ?
    O4X K1 O6X C32X . . . . 162.6(15) ?
    O5X K1 O6X C32X . . . . 150.0(17) ?
    O8 K1 O6X C32X . . . . 18.2(15) ?
    O6 K1 O6X C31X . . . . 152(4) ?
    O2 K1 O6X C31X . . . . 82.9(16) ?
    O4 K1 O6X C31X . . . . -7.0(16) ?
    O9 K1 O6X C31X . . . . 159.1(15) ?
    O5 K1 O6X C31X . . . . -8.7(13) ?
    O7 K1 O6X C31X . . . . -89.9(15) ?
    O3 K1 O6X C31X . . . . 79.1(15) ?
    O1 K1 O6X C31X . . . . -108.2(16) ?
    O4X K1 O6X C31X . . . . -0.7(17) ?
    O5X K1 O6X C31X . . . . -13.3(14) ?
    O8 K1 O6X C31X . . . . -145.1(15) ?
    C27X O4X C28X C29X . . . . 93(3) ?
    K1 O4X C28X C29X . . . . -54.9(17) ?
    C30X O5X C29X C28X . . . . 98(2) ?
    K1 O5X C29X C28X . . . . -18(2) ?
    O4X C28X C29X O5X . . . . 51(2) ?
    C29X O5X C30X C31X . . . . 169.6(13) ?
    K1 O5X C30X C31X . . . . -66.0(13) ?
    C32X O6X C31X C30X . . . . -179.0(16) ?
    K1 O6X C31X C30X . . . . -14(2) ?
    O5X C30X C31X O6X . . . . 59(2) ?
    O6X K1 O7 C34 . . . . -97.4(6) ?
    O6 K1 O7 C34 . . . . -87.7(6) ?
    O2 K1 O7 C34 . . . . 92.7(6) ?
    O4 K1 O7 C34 . . . . 153.0(6) ?
    O9 K1 O7 C34 . . . . -10.3(6) ?
    O5 K1 O7 C34 . . . . -149.3(6) ?
    O3 K1 O7 C34 . . . . -119.7(6) ?
    O1 K1 O7 C34 . . . . 78.2(6) ?
    O4X K1 O7 C34 . . . . 145.7(6) ?
    O5X K1 O7 C34 . . . . -160.1(6) ?
    O8 K1 O7 C34 . . . . -2.1(5) ?
    O6X K1 O7 C33 . . . . 100.2(5) ?
    O6 K1 O7 C33 . . . . 109.9(4) ?
    O2 K1 O7 C33 . . . . -69.7(4) ?
    O4 K1 O7 C33 . . . . -9.4(4) ?
    O9 K1 O7 C33 . . . . -172.8(3) ?
    O5 K1 O7 C33 . . . . 48.3(4) ?
    O3 K1 O7 C33 . . . . 77.9(4) ?
    O1 K1 O7 C33 . . . . -84.2(4) ?
    O4X K1 O7 C33 . . . . -16.7(4) ?
    O5X K1 O7 C33 . . . . 37.4(4) ?
    O8 K1 O7 C33 . . . . -164.5(4) ?
    O6X K1 O8 C36 . . . . -90.9(5) ?
    O6 K1 O8 C36 . . . . -81.0(4) ?
    O2 K1 O8 C36 . . . . 50.5(4) ?
    O4 K1 O8 C36 . . . . 156.3(3) ?
    O9 K1 O8 C36 . . . . 4.8(3) ?
    O5 K1 O8 C36 . . . . -128.7(3) ?
    O7 K1 O8 C36 . . . . -165.9(4) ?
    O3 K1 O8 C36 . . . . -22.6(4) ?
    O1 K1 O8 C36 . . . . 97.6(4) ?
    O4X K1 O8 C36 . . . . 140.6(5) ?
    O5X K1 O8 C36 . . . . -141.0(4) ?
    O6X K1 O8 C35 . . . . 61.1(5) ?
    O6 K1 O8 C35 . . . . 71.0(4) ?
    O2 K1 O8 C35 . . . . -157.4(3) ?
    O4 K1 O8 C35 . . . . -51.6(4) ?
    O9 K1 O8 C35 . . . . 156.8(4) ?
    O5 K1 O8 C35 . . . . 23.3(4) ?
    O7 K1 O8 C35 . . . . -13.9(3) ?
    O3 K1 O8 C35 . . . . 129.4(3) ?
    O1 K1 O8 C35 . . . . -110.4(4) ?
    O4X K1 O8 C35 . . . . -67.4(5) ?
    O5X K1 O8 C35 . . . . 11.0(5) ?
    O6X K1 O9 C37 . . . . 99.7(6) ?
    O6 K1 O9 C37 . . . . 101.2(4) ?
    O2 K1 O9 C37 . . . . -125.3(4) ?
    O4 K1 O9 C37 . . . . -112.9(5) ?
    O5 K1 O9 C37 . . . . 114.6(5) ?
    O7 K1 O9 C37 . . . . 24.3(5) ?
    O3 K1 O9 C37 . . . . 176.3(4) ?
    O1 K1 O9 C37 . . . . -66.1(4) ?
    O4X K1 O9 C37 . . . . -111.9(7) ?
    O5X K1 O9 C37 . . . . 113.6(8) ?
    O8 K1 O9 C37 . . . . 16.1(4) ?
    O6X K1 O9 C38 . . . . -109.6(5) ?
    O6 K1 O9 C38 . . . . -108.2(3) ?
    O2 K1 O9 C38 . . . . 25.3(3) ?
    O4 K1 O9 C38 . . . . 37.7(5) ?
    O5 K1 O9 C38 . . . . -94.8(4) ?
    O7 K1 O9 C38 . . . . 174.9(3) ?
    O3 K1 O9 C38 . . . . -33.1(3) ?
    O1 K1 O9 C38 . . . . 84.5(3) ?
    O4X K1 O9 C38 . . . . 38.7(6) ?
    O5X K1 O9 C38 . . . . -95.8(7) ?
    O8 K1 O9 C38 . . . . 166.7(4) ?
    C33 O7 C34 C35 . . . . 179.6(5) ?
    K1 O7 C34 C35 . . . . 18.0(9) ?
    C36 O8 C35 C34 . . . . 179.6(6) ?
    K1 O8 C35 C34 . . . . 28.5(6) ?
    O7 C34 C35 O8 . . . . -31.5(9) ?
    C35 O8 C36 C37 . . . . -174.5(5) ?
    K1 O8 C36 C37 . . . . -23.4(6) ?
    C38 O9 C37 C36 . . . . 173.5(5) ?
    K1 O9 C37 C36 . . . . -36.4(7) ?
    O8 C36 C37 O9 . . . . 40.0(8) ?
_shelxl_version_number     2014/6
