#------------------------------------------------------------------------------
#$Date: 2020-01-18 00:15:36 +0200 (Sat, 18 Jan 2020) $
#$Revision: 246970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/73/4517318.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517318
loop_
_publ_author_name
'Gordillo, Monica A.'
'Benavides, Paola A.'
'Panda, Dillip K.'
'Saha, Sourav'
_publ_section_title
;
 The Advent of Electrically Conducting Double-Helical Metal-Organic
 Frameworks Featuring Butterfly-Shaped Electron-Rich π-Extended
 Tetrathiafulvalene Ligands.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b20234
_journal_year                    2020
_chemical_formula_sum            'C108 H94 O26 S8 Zn3'
_chemical_formula_weight         2260.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.207(3)
_cell_angle_beta                 114.118(3)
_cell_angle_gamma                93.054(3)
_cell_formula_units_Z            2
_cell_length_a                   16.0799(18)
_cell_length_b                   18.649(2)
_cell_length_c                   19.390(2)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.83
_cell_volume                     5123.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57424
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.586
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.051
_refine_diff_density_max         2.825
_refine_diff_density_min         -2.211
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         18475
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1270P)²+45.0362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2607
_refine_ls_wR_factor_ref         0.2887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12209
_reflns_number_total             18475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b20234_si_002.cif
_cod_data_source_block           q-0679_t_sq
_cod_database_code               4517318
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.954
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.03307(6) 0.66875(5) 0.50741(5) 0.0260(2) Uani 1 1 d . . . . .
Zn2 Zn -0.03140(6) 0.81365(5) 0.50397(5) 0.0254(2) Uani 1 1 d . . . . .
Zn3 Zn 0.3837(3) 1.18754(16) 0.50263(16) 0.0484(5) Uani 0.598(7) 1 d D U P A 1
O19W O 0.2835(13) 1.2406(12) 0.4983(13) 0.125(7) Uani 0.598(7) 1 d D U P A 1
H19A H 0.230(6) 1.224(5) 0.501(11) 0.080 Uiso 0.598(7) 1 d D U P A 1
H19B H 0.275(7) 1.287(5) 0.491(12) 0.080 Uiso 0.598(7) 1 d D U P A 1
O20W O 0.4686(13) 1.2699(10) 0.5027(10) 0.111(6) Uani 0.598(7) 1 d D U P A 1
H20A H 0.472(8) 1.3179(13) 0.526(9) 0.080 Uiso 0.598(7) 1 d D U P A 1
H20B H 0.525(5) 1.263(3) 0.504(10) 0.080 Uiso 0.598(7) 1 d D U P A 1
Zn3B Zn 0.4152(4) 1.1794(2) 0.5064(3) 0.0484(5) Uani 0.402(7) 1 d D U P A 2
O19X O 0.4005 1.2903 0.5286 0.121(10) Uani 0.402(7) 1 d D U P A 2
H19C H 0.3613 1.3059 0.4876 0.080 Uiso 0.402(7) 1 d D U P A 2
H19D H 0.4000 1.3119 0.5747 0.080 Uiso 0.402(7) 1 d D U P A 2
O20X O 0.5322 1.1978 0.4961 0.113(9) Uani 0.402(7) 1 d D U P A 2
H20C H 0.5619 1.2424 0.5032 0.080 Uiso 0.402(7) 1 d D U P A 2
H20D H 0.5805 1.1679 0.5154 0.080 Uiso 0.402(7) 1 d D U P A 2
S1 S 0.53531(12) 0.90593(11) 0.95999(12) 0.0284(5) Uani 1 1 d . . . . .
S2 S 0.65689(13) 1.03588(11) 0.97578(13) 0.0325(5) Uani 1 1 d . . . . .
S3 S 0.92784(13) 0.81922(11) 0.96116(11) 0.0257(4) Uani 1 1 d . . . . .
S4 S 0.83315(13) 0.69890(10) 0.98898(11) 0.0261(4) Uani 1 1 d . . . . .
S5 S 0.08337(13) 0.67795(10) 0.05445(11) 0.0246(4) Uani 1 1 d . . . . .
S6 S 0.18791(14) 0.80121(10) 0.03834(12) 0.0274(4) Uani 1 1 d . . . . .
S7 S 0.34992(12) 0.45393(10) 0.02049(12) 0.0270(4) Uani 1 1 d . . . . .
S8 S 0.47313(12) 0.58939(10) 0.05184(11) 0.0236(4) Uani 1 1 d . . . . .
O1 O 0.1460(4) 0.7389(4) 0.5906(4) 0.0475(16) Uani 1 1 d . . . . .
O2 O 0.0695(5) 0.6919(4) 0.4254(4) 0.0575(19) Uani 1 1 d . . . . .
O3 O 0.9818(4) 0.6801(3) 0.5896(3) 0.0377(14) Uani 1 1 d . . . . .
O4 O 0.9047(4) 0.6351(4) 0.4215(3) 0.0460(16) Uani 1 1 d . . . . .
O5 O 0.0979(4) 0.8477(4) 0.5872(4) 0.0480(16) Uani 1 1 d . . . . .
O6 O 0.0103(5) 0.7985(5) 0.4189(4) 0.063(2) Uani 1 1 d . . . . .
O7 O 0.9376(5) 0.7909(4) 0.5895(4) 0.0549(19) Uani 1 1 d . . . . .
O8 O 0.8499(5) 0.7418(4) 0.4265(5) 0.066(2) Uani 1 1 d . . . . .
O9 O 0.5050(6) 1.2386(4) 0.6701(5) 0.069(2) Uani 1 1 d . . . . .
O10 O 0.4261(10) 1.1357(5) 0.5862(5) 0.137(5) Uani 1 1 d . . . . .
O11 O 0.6400(5) 0.3424(4) 0.7502(5) 0.062(2) Uani 1 1 d D . . . .
H11A H 0.605(7) 0.296(3) 0.742(7) 0.080 Uiso 1 1 d D U . . .
O12 O 0.5960(8) 0.3806(5) 0.6413(5) 0.113(4) Uani 1 1 d . . . . .
O13 O 0.3415(6) 1.1531(4) 0.3412(5) 0.072(2) Uani 1 1 d . . . . .
O14 O 0.3401(10) 1.0921(5) 0.4238(5) 0.128(5) Uani 1 1 d . . . . .
O15 O 0.3937(6) 0.2112(4) 0.2568(5) 0.071(2) Uani 1 1 d D . . . .
H15A H 0.360(8) 0.177(5) 0.268(7) 0.090 Uiso 1 1 d D U . . .
O16 O 0.4773(8) 0.2976(6) 0.3667(6) 0.119(5) Uani 1 1 d . . . . .
O17W O 0.0794(6) 0.5744(4) 0.5211(6) 0.078(3) Uani 1 1 d D . . . .
H17A H 0.124(6) 0.557(6) 0.558(4) 0.080 Uiso 1 1 d D U . . .
H17B H 0.060(8) 0.546(5) 0.472(2) 0.080 Uiso 1 1 d D U . . .
O18W O -0.0798(6) 0.9067(4) 0.4964(5) 0.067(2) Uani 1 1 d D . . . .
H18A H -0.119(7) 0.919(5) 0.452(3) 0.080 Uiso 1 1 d D U . . .
H18B H -0.060(8) 0.949(3) 0.535(4) 0.080 Uiso 1 1 d D U . . .
C1 C 0.1570(6) 0.8073(6) 0.6158(5) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.2451(6) 0.8436(5) 0.6850(4) 0.0320(19) Uani 1 1 d . . . . .
C3 C 0.2533(6) 0.9141(5) 0.7283(5) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.2020 0.9399 0.7134 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3343(6) 0.9490(5) 0.7931(5) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.3377 0.9979 0.8222 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4112(5) 0.9119(4) 0.8155(4) 0.0267(17) Uani 1 1 d . . . . .
C6 C 0.4018(6) 0.8396(5) 0.7717(5) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.4529 0.8135 0.7856 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3194(6) 0.8052(5) 0.7084(5) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.3137 0.7552 0.6808 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4983(5) 0.9473(4) 0.8811(5) 0.0277(17) Uani 1 1 d . . . . .
C9 C 0.5539(5) 1.0079(4) 0.8881(5) 0.0287(18) Uani 1 1 d . . . . .
C10 C 0.5394(5) 1.0517(4) 0.8314(5) 0.0322(19) Uani 1 1 d . . . . .
C11 C 0.5599(6) 1.1285(5) 0.8526(6) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.5858 1.1542 0.9064 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5432(6) 1.1686(5) 0.7966(6) 0.038(2) Uani 1 1 d . . . . .
H12 H 0.5571 1.2213 0.8120 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5062(7) 1.1311(5) 0.7185(6) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.4902(8) 1.0548(6) 0.6959(7) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.4676 1.0292 0.6423 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5072(6) 1.0157(5) 0.7523(5) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.4967 0.9629 0.7368 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4803(8) 1.1728(6) 0.6572(6) 0.058(3) Uani 1 1 d . . . . .
C17 C 0.6481(5) 0.9575(4) 1.0100(5) 0.0239(16) Uani 1 1 d . . . . .
C18 C 0.7201(5) 0.9350(4) 1.0620(5) 0.0236(16) Uani 1 1 d . . . . .
C19 C 0.8149(5) 0.9718(4) 1.0886(4) 0.0252(17) Uani 1 1 d . . . . .
C20 C 0.8806(5) 0.9257(4) 1.0855(4) 0.0194(15) Uani 1 1 d . . . . .
C21 C 0.8497(5) 0.8444(4) 1.0655(4) 0.0200(15) Uani 1 1 d . . . . .
C22 C 0.7827(5) 0.8220(4) 1.0940(4) 0.0214(15) Uani 1 1 d . . . . .
C23 C 0.7123(5) 0.8668(4) 1.0873(4) 0.0235(16) Uani 1 1 d . . . . .
C24 C 0.8419(5) 1.0498(4) 1.1122(5) 0.0308(18) Uani 1 1 d . . . . .
H24 H 0.7995 1.0817 1.1174 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9305(6) 1.0796(5) 1.1277(6) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.9478 1.1320 1.1417 0.052 Uiso 1 1 calc R U . . .
C26 C 0.9945(5) 1.0335(5) 1.1231(5) 0.039(2) Uani 1 1 d . . . . .
H26 H 1.0553 1.0539 1.1340 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9678(5) 0.9573(4) 1.1022(5) 0.0290(18) Uani 1 1 d . . . . .
H27 H 1.0114 0.9258 1.0994 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6410(6) 0.8443(4) 1.1046(5) 0.0333(19) Uani 1 1 d . . . . .
H28 H 0.5937 0.8739 1.1005 0.040 Uiso 1 1 calc R U . . .
C29 C 0.6382(6) 0.7790(5) 1.1280(5) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.5872 0.7626 1.1368 0.047 Uiso 1 1 calc R U . . .
C30 C 0.7096(6) 0.7380(4) 1.1385(5) 0.0327(19) Uani 1 1 d . . . . .
H30 H 0.7098 0.6953 1.1579 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7807(5) 0.7591(4) 1.1208(4) 0.0256(17) Uani 1 1 d . . . . .
H31 H 0.8289 0.7301 1.1271 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8706(5) 0.7946(4) 1.0145(4) 0.0224(16) Uani 1 1 d . . . . .
C33 C 0.8438(5) 0.6794(4) 0.9003(4) 0.0220(16) Uani 1 1 d . . . . .
C34 C 0.8870(5) 0.7353(4) 0.8881(4) 0.0252(16) Uani 1 1 d . . . . .
C35 C 0.9044(5) 0.7350(4) 0.8191(4) 0.0240(16) Uani 1 1 d . . . . .
C36 C 0.8568(6) 0.7757(5) 0.7663(5) 0.0349(19) Uani 1 1 d . . . . .
H36 H 0.8124 0.8031 0.7751 0.042 Uiso 1 1 calc R U . . .
C37 C 0.8727(6) 0.7770(5) 0.7025(5) 0.0350(19) Uani 1 1 d . . . . .
H37 H 0.8406 0.8064 0.6688 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9343(5) 0.7364(5) 0.6862(4) 0.0295(18) Uani 1 1 d . . . . .
C39 C 0.9822(6) 0.6969(5) 0.7382(5) 0.036(2) Uani 1 1 d . . . . .
H39 H 1.0263 0.6695 0.7288 0.043 Uiso 1 1 calc R U . . .
C40 C 0.9681(6) 0.6957(5) 0.8037(5) 0.036(2) Uani 1 1 d . . . . .
H40 H 1.0023 0.6678 0.8383 0.043 Uiso 1 1 calc R U . . .
C41 C 0.9524(5) 0.7361(5) 0.6168(4) 0.0297(18) Uani 1 1 d . . . . .
C42 C 0.8006(5) 0.6039(4) 0.8496(5) 0.0291(18) Uani 1 1 d . . . . .
C43 C 0.8006(5) 0.5446(5) 0.8844(6) 0.037(2) Uani 1 1 d . . . . .
H43 H 0.8341 0.5530 0.9395 0.045 Uiso 1 1 calc R U . . .
C44 C 0.7536(6) 0.4751(5) 0.8407(6) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.7553 0.4356 0.8650 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7036(7) 0.4631(5) 0.7607(7) 0.051(3) Uani 1 1 d . . . . .
C46 C 0.7048(7) 0.5199(6) 0.7253(6) 0.059(3) Uani 1 1 d . . . . .
H46 H 0.6733 0.5100 0.6700 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7511(6) 0.5914(5) 0.7687(5) 0.045(2) Uani 1 1 d . . . . .
H47 H 0.7492 0.6305 0.7439 0.054 Uiso 1 1 calc R U . . .
C48 C 0.6418(8) 0.3896(7) 0.7106(8) 0.072(4) Uani 1 1 d . . . . .
C49 C 0.0465(6) 0.7471(7) 0.3952(5) 0.046(3) Uani 1 1 d . . . . .
C50 C 0.0664(6) 0.7484(5) 0.3263(4) 0.034(2) Uani 1 1 d . . . . .
C51 C 0.0311(6) 0.7994(6) 0.2827(5) 0.040(2) Uani 1 1 d . . . . .
H51 H -0.0049 0.8331 0.2969 0.049 Uiso 1 1 calc R U . . .
C52 C 0.0486(6) 0.8011(5) 0.2191(5) 0.035(2) Uani 1 1 d . . . . .
H52 H 0.0231 0.8355 0.1893 0.043 Uiso 1 1 calc R U . . .
C53 C 0.1020(5) 0.7541(4) 0.1975(4) 0.0283(18) Uani 1 1 d . . . . .
C54 C 0.1380(6) 0.7024(4) 0.2414(5) 0.0315(18) Uani 1 1 d . . . . .
H54 H 0.1748 0.6693 0.2274 0.038 Uiso 1 1 calc R U . . .
C55 C 0.1196(6) 0.6997(5) 0.3054(5) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.1435 0.6646 0.3346 0.049 Uiso 1 1 calc R U . . .
C56 C 0.1243(5) 0.7577(4) 0.1312(5) 0.0285(17) Uani 1 1 d . . . . .
C57 C 0.1727(5) 0.8147(4) 0.1247(5) 0.0287(18) Uani 1 1 d . . . . .
C58 C 0.2165(5) 0.8865(5) 0.1832(5) 0.0331(19) Uani 1 1 d . . . . .
C59 C 0.2167(6) 0.9523(4) 0.1594(5) 0.036(2) Uani 1 1 d . . . . .
H59 H 0.1901 0.9511 0.1054 0.043 Uiso 1 1 calc R U . . .
C60 C 0.2565(6) 1.0203(5) 0.2163(6) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.2587 1.0653 0.2011 0.047 Uiso 1 1 calc R U . . .
C61 C 0.2921(6) 1.0211(5) 0.2939(5) 0.041(2) Uani 1 1 d . . . . .
C62 C 0.2959(7) 0.9580(5) 0.3195(6) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.3225 0.9598 0.3736 0.062 Uiso 1 1 calc R U . . .
C63 C 0.2589(6) 0.8908(5) 0.2624(6) 0.045(2) Uani 1 1 d . . . . .
H63 H 0.2631 0.8459 0.2786 0.054 Uiso 1 1 calc R U . . .
C64 C 0.3283(7) 1.0945(6) 0.3558(5) 0.050(3) Uani 1 1 d . . . . .
C65 C 0.1453(5) 0.7050(4) 0.0046(4) 0.0186(15) Uani 1 1 d . . . . .
C66 C 0.1650(4) 0.6579(4) -0.0464(4) 0.0164(14) Uani 1 1 d . . . . .
C67 C 0.2326(5) 0.6822(4) -0.0737(4) 0.0197(15) Uani 1 1 d . . . . .
C68 C 0.3004(5) 0.6359(4) -0.0712(4) 0.0178(14) Uani 1 1 d . . . . .
C69 C 0.2905(4) 0.5642(3) -0.0510(4) 0.0157(14) Uani 1 1 d . . . . .
C70 C 0.1934(5) 0.5286(4) -0.0805(4) 0.0210(15) Uani 1 1 d . . . . .
C71 C 0.1301(4) 0.5769(4) -0.0728(4) 0.0158(14) Uani 1 1 d . . . . .
C72 C 0.2369(5) 0.7478(4) -0.0963(5) 0.0256(17) Uani 1 1 d . . . . .
H72 H 0.1905 0.7782 -0.0995 0.031 Uiso 1 1 calc R U . . .
C73 C 0.3074(6) 0.7692(4) -0.1141(5) 0.0328(19) Uani 1 1 d . . . . .
H73 H 0.3090 0.8139 -0.1301 0.039 Uiso 1 1 calc R U . . .
C74 C 0.3770(5) 0.7254(4) -0.1088(5) 0.0290(18) Uani 1 1 d . . . . .
H74 H 0.4267 0.7408 -0.1195 0.035 Uiso 1 1 calc R U . . .
C75 C 0.3723(5) 0.6596(4) -0.0876(4) 0.0223(16) Uani 1 1 d . . . . .
H75 H 0.4193 0.6298 -0.0842 0.027 Uiso 1 1 calc R U . . .
C76 C 0.0424(5) 0.5462(4) -0.0901(4) 0.0230(16) Uani 1 1 d . . . . .
H76 H 0.0003 0.5779 -0.0839 0.028 Uiso 1 1 calc R U . . .
C77 C 0.0133(5) 0.4701(4) -0.1164(4) 0.0245(16) Uani 1 1 d . . . . .
H77 H -0.0475 0.4499 -0.1272 0.029 Uiso 1 1 calc R U . . .
C78 C 0.0739(5) 0.4240(4) -0.1268(5) 0.0301(18) Uani 1 1 d . . . . .
H78 H 0.0543 0.3719 -0.1459 0.036 Uiso 1 1 calc R U . . .
C79 C 0.1632(5) 0.4535(4) -0.1096(4) 0.0256(17) Uani 1 1 d . . . . .
H79 H 0.2040 0.4214 -0.1180 0.031 Uiso 1 1 calc R U . . .
C80 C 0.3614(5) 0.5388(4) -0.0024(4) 0.0204(15) Uani 1 1 d . . . . .
C81 C 0.4505(5) 0.4769(4) 0.1106(5) 0.0289(18) Uani 1 1 d . . . . .
C82 C 0.5067(5) 0.5397(4) 0.1238(4) 0.0228(16) Uani 1 1 d . . . . .
C83 C 0.5934(5) 0.5735(4) 0.1930(4) 0.0279(17) Uani 1 1 d . . . . .
C84 C 0.5982(6) 0.6423(5) 0.2408(5) 0.036(2) Uani 1 1 d . . . . .
H84 H 0.5455 0.6667 0.2283 0.043 Uiso 1 1 calc R U . . .
C85 C 0.6787(6) 0.6754(5) 0.3060(5) 0.041(2) Uani 1 1 d . . . . .
H85 H 0.6815 0.7227 0.3378 0.049 Uiso 1 1 calc R U . . .
C86 C 0.7561(5) 0.6395(5) 0.3254(5) 0.0343(19) Uani 1 1 d . . . . .
C87 C 0.7515(6) 0.5723(5) 0.2773(5) 0.043(2) Uani 1 1 d . . . . .
H87 H 0.8039 0.5477 0.2893 0.051 Uiso 1 1 calc R U . . .
C88 C 0.6718(6) 0.5407(5) 0.2125(5) 0.042(2) Uani 1 1 d . . . . .
H88 H 0.6703 0.4945 0.1797 0.051 Uiso 1 1 calc R U . . .
C89 C 0.8444(6) 0.6742(5) 0.3972(5) 0.040(2) Uani 1 1 d . . . . .
C90 C 0.4572(5) 0.4240(5) 0.1586(5) 0.036(2) Uani 1 1 d . . . . .
C91 C 0.4176(6) 0.3494(4) 0.1226(6) 0.038(2) Uani 1 1 d . . . . .
H91 H 0.3927 0.3320 0.0673 0.046 Uiso 1 1 calc R U . . .
C92 C 0.4143(6) 0.3009(5) 0.1665(6) 0.047(2) Uani 1 1 d . . . . .
H92 H 0.3860 0.2506 0.1418 0.057 Uiso 1 1 calc R U . . .
C93 C 0.4524(6) 0.3265(6) 0.2463(6) 0.047(2) Uani 1 1 d . . . . .
C94 C 0.4942(7) 0.3976(7) 0.2843(6) 0.060(3) Uani 1 1 d . . . . .
H94 H 0.5222 0.4131 0.3398 0.072 Uiso 1 1 calc R U . . .
C95 C 0.4953(7) 0.4490(6) 0.2388(6) 0.050(2) Uani 1 1 d . . . . .
H95 H 0.5219 0.4996 0.2637 0.060 Uiso 1 1 calc R U . . .
C96 C 0.4411(8) 0.2787(8) 0.2976(8) 0.070(3) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O17W Zn1 O4 103.1(3) . 1_455
O17W Zn1 O1 98.1(3) . .
O4 Zn1 O1 158.8(3) 1_455 .
O17W Zn1 O2 103.1(4) . .
O4 Zn1 O2 86.7(3) 1_455 .
O1 Zn1 O2 89.0(3) . .
O17W Zn1 O3 96.6(4) . 1_455
O4 Zn1 O3 90.3(2) 1_455 1_455
O1 Zn1 O3 86.8(3) . 1_455
O2 Zn1 O3 160.3(3) . 1_455
O17W Zn1 Zn2 174.2(3) . .
O4 Zn1 Zn2 80.3(2) 1_455 .
O1 Zn1 Zn2 78.5(2) . .
O2 Zn1 Zn2 81.7(2) . .
O3 Zn1 Zn2 78.63(17) 1_455 .
O18W Zn2 O6 100.8(3) . .
O18W Zn2 O5 102.6(3) . .
O6 Zn2 O5 92.3(3) . .
O18W Zn2 O7 100.0(3) . 1_455
O6 Zn2 O7 158.9(3) . 1_455
O5 Zn2 O7 86.1(3) . 1_455
O18W Zn2 O8 98.3(3) . 1_455
O6 Zn2 O8 87.7(3) . 1_455
O5 Zn2 O8 158.6(3) . 1_455
O7 Zn2 O8 86.2(3) 1_455 1_455
O18W Zn2 Zn1 176.9(3) . .
O6 Zn2 Zn1 78.2(2) . .
O5 Zn2 Zn1 80.4(2) . .
O7 Zn2 Zn1 80.81(19) 1_455 .
O8 Zn2 Zn1 78.7(2) 1_455 .
O19W Zn3 O14 111.3(8) . .
O19W Zn3 O10 114.7(8) . .
O14 Zn3 O10 90.3(4) . .
O19W Zn3 O20W 98.2(9) . .
O14 Zn3 O20W 123.4(7) . .
O10 Zn3 O20W 120.1(7) . .
Zn3 O19W H19A 127(3) . .
Zn3 O19W H19B 129(3) . .
H19A O19W H19B 103(3) . .
Zn3 O20W H20A 123(3) . .
Zn3 O20W H20B 122(3) . .
H20A O20W H20B 108(5) . .
O10 Zn3B O14 94.3(4) . .
O10 Zn3B O20X 114.1(6) . .
O14 Zn3B O20X 107.2(4) . .
O10 Zn3B O19X 114.3(4) . .
O14 Zn3B O19X 133.1(5) . .
O20X Zn3B O19X 94.45(17) . .
Zn3B O19X H19C 116.50(13) . .
Zn3B O19X H19D 118.33(12) . .
H19C O19X H19D 114.127(7) . .
Zn3B O20X H20C 125.11(13) . .
Zn3B O20X H20D 119.67(14) . .
H20C O20X H20D 105.179(9) . .
C8 S1 C17 96.3(3) . .
C17 S2 C9 96.8(4) . .
C32 S3 C34 95.4(4) . .
C32 S4 C33 96.1(3) . .
C56 S5 C65 96.1(3) . .
C57 S6 C65 95.9(3) . .
C80 S7 C81 96.0(4) . .
C80 S8 C82 95.5(3) . .
C1 O1 Zn1 129.5(6) . .
C49 O2 Zn1 123.5(6) . .
C41 O3 Zn1 128.2(5) . 1_655
C89 O4 Zn1 127.4(6) . 1_655
C1 O5 Zn2 127.1(6) . .
C49 O6 Zn2 130.5(7) . .
C41 O7 Zn2 127.2(6) . 1_655
C89 O8 Zn2 126.2(6) . 1_655
C16 O10 Zn3B 117.6(8) . .
C16 O10 Zn3 119.6(8) . .
C48 O11 H11A 138(8) . .
C64 O14 Zn3B 115.0(7) . .
C64 O14 Zn3 115.7(7) . .
C96 O15 H15A 132(8) . .
Zn1 O17W H17A 139(7) . .
Zn1 O17W H17B 104(7) . .
H17A O17W H17B 115(5) . .
Zn2 O18W H18A 128(6) . .
Zn2 O18W H18B 126(6) . .
H18A O18W H18B 106(4) . .
O1 C1 O5 124.2(8) . .
O1 C1 C2 117.5(8) . .
O5 C1 C2 118.3(8) . .
C3 C2 C7 118.8(8) . .
C3 C2 C1 120.8(8) . .
C7 C2 C1 120.4(8) . .
C2 C3 C4 122.1(8) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C5 119.7(8) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 117.8(7) . .
C6 C5 C8 120.5(7) . .
C4 C5 C8 121.7(7) . .
C7 C6 C5 121.4(8) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C2 120.2(8) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
C9 C8 C5 127.5(7) . .
C9 C8 S1 116.6(6) . .
C5 C8 S1 115.9(5) . .
C8 C9 C10 127.3(7) . .
C8 C9 S2 115.9(6) . .
C10 C9 S2 116.7(5) . .
C11 C10 C15 117.7(8) . .
C11 C10 C9 122.8(8) . .
C15 C10 C9 119.5(7) . .
C10 C11 C12 121.1(9) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 119.4(8) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C14 C13 C12 120.7(9) . .
C14 C13 C16 118.8(9) . .
C12 C13 C16 120.4(8) . .
C13 C14 C15 119.1(10) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C14 C15 C10 121.7(9) . .
C14 C15 H15 119.1 . .
C10 C15 H15 119.1 . .
O9 C16 O10 118.9(11) . .
O9 C16 C13 124.0(10) . .
O10 C16 C13 117.0(9) . .
C18 C17 S2 124.1(5) . .
C18 C17 S1 124.0(5) . .
S2 C17 S1 111.6(4) . .
C17 C18 C19 120.9(6) . .
C17 C18 C23 123.5(6) . .
C19 C18 C23 115.0(6) . .
C20 C19 C24 119.0(6) . .
C20 C19 C18 116.9(6) . .
C24 C19 C18 124.0(7) . .
C27 C20 C19 119.4(7) . .
C27 C20 C21 124.2(7) . .
C19 C20 C21 116.4(6) . .
C32 C21 C22 121.5(6) . .
C32 C21 C20 122.4(6) . .
C22 C21 C20 115.3(6) . .
C31 C22 C23 119.4(6) . .
C31 C22 C21 124.8(6) . .
C23 C22 C21 115.7(6) . .
C28 C23 C22 118.9(7) . .
C28 C23 C18 124.0(7) . .
C22 C23 C18 117.1(6) . .
C25 C24 C19 119.8(7) . .
C25 C24 H24 120.1 . .
C19 C24 H24 120.1 . .
C24 C25 C26 120.7(7) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C27 C26 C25 118.7(7) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C20 C27 C26 122.3(7) . .
C20 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
C23 C28 C29 120.7(8) . .
C23 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 119.8(7) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C31 C30 C29 120.2(7) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C22 120.8(7) . .
C30 C31 H31 119.6 . .
C22 C31 H31 119.6 . .
C21 C32 S4 123.0(5) . .
C21 C32 S3 124.3(5) . .
S4 C32 S3 112.4(4) . .
C34 C33 C42 130.0(7) . .
C34 C33 S4 115.6(6) . .
C42 C33 S4 114.4(5) . .
C33 C34 C35 127.2(7) . .
C33 C34 S3 117.5(6) . .
C35 C34 S3 115.3(5) . .
C40 C35 C36 117.1(7) . .
C40 C35 C34 122.3(7) . .
C36 C35 C34 120.6(7) . .
C37 C36 C35 121.6(8) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C36 C37 C38 121.2(8) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C37 C38 C39 117.6(7) . .
C37 C38 C41 122.4(7) . .
C39 C38 C41 120.0(8) . .
C38 C39 C40 122.0(8) . .
C38 C39 H39 119.0 . .
C40 C39 H39 119.0 . .
C35 C40 C39 120.4(7) . .
C35 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
O7 C41 O3 124.5(7) . .
O7 C41 C38 117.2(8) . .
O3 C41 C38 118.2(7) . .
C47 C42 C43 119.2(8) . .
C47 C42 C33 121.3(8) . .
C43 C42 C33 119.1(7) . .
C44 C43 C42 121.5(9) . .
C44 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C43 C44 C45 119.2(9) . .
C43 C44 H44 120.4 . .
C45 C44 H44 120.4 . .
C46 C45 C44 120.1(9) . .
C46 C45 C48 118.4(10) . .
C44 C45 C48 121.4(9) . .
C45 C46 C47 121.7(10) . .
C45 C46 H46 119.2 . .
C47 C46 H46 119.2 . .
C46 C47 C42 118.2(9) . .
C46 C47 H47 120.9 . .
C42 C47 H47 120.9 . .
O12 C48 O11 125.5(11) . .
O12 C48 C45 120.9(10) . .
O11 C48 C45 113.4(10) . .
O6 C49 O2 125.5(8) . .
O6 C49 C50 118.7(9) . .
O2 C49 C50 115.9(9) . .
C55 C50 C51 119.5(7) . .
C55 C50 C49 120.9(9) . .
C51 C50 C49 119.5(8) . .
C52 C51 C50 120.1(8) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C51 C52 C53 121.7(8) . .
C51 C52 H52 119.2 . .
C53 C52 H52 119.2 . .
C52 C53 C54 118.5(7) . .
C52 C53 C56 122.0(8) . .
C54 C53 C56 119.5(7) . .
C55 C54 C53 120.1(8) . .
C55 C54 H54 119.9 . .
C53 C54 H54 119.9 . .
C50 C55 C54 120.0(9) . .
C50 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C57 C56 C53 127.4(7) . .
C57 C56 S5 117.5(6) . .
C53 C56 S5 115.1(6) . .
C56 C57 C58 126.9(7) . .
C56 C57 S6 116.3(6) . .
C58 C57 S6 116.7(5) . .
C63 C58 C59 118.3(8) . .
C63 C58 C57 121.4(8) . .
C59 C58 C57 120.3(8) . .
C58 C59 C60 119.3(8) . .
C58 C59 H59 120.4 . .
C60 C59 H59 120.4 . .
C61 C60 C59 119.4(8) . .
C61 C60 H60 120.3 . .
C59 C60 H60 120.3 . .
C62 C61 C60 123.0(9) . .
C62 C61 C64 117.0(9) . .
C60 C61 C64 120.0(9) . .
C61 C62 C63 116.9(9) . .
C61 C62 H62 121.6 . .
C63 C62 H62 121.6 . .
C58 C63 C62 122.9(9) . .
C58 C63 H63 118.5 . .
C62 C63 H63 118.5 . .
O13 C64 O14 121.2(9) . .
O13 C64 C61 122.8(9) . .
O14 C64 C61 116.0(9) . .
C66 C65 S5 124.2(5) . .
C66 C65 S6 124.0(5) . .
S5 C65 S6 111.5(4) . .
C65 C66 C67 121.1(6) . .
C65 C66 C71 123.3(6) . .
C67 C66 C71 115.2(6) . .
C72 C67 C68 119.3(6) . .
C72 C67 C66 125.0(7) . .
C68 C67 C66 115.6(6) . .
C75 C68 C67 118.7(6) . .
C75 C68 C69 123.6(6) . .
C67 C68 C69 117.8(6) . .
C80 C69 C70 122.4(6) . .
C80 C69 C68 123.0(6) . .
C70 C69 C68 114.1(6) . .
C79 C70 C71 119.3(6) . .
C79 C70 C69 124.5(7) . .
C71 C70 C69 116.1(6) . .
C76 C71 C70 118.5(6) . .
C76 C71 C66 124.6(6) . .
C70 C71 C66 116.8(6) . .
C73 C72 C67 120.9(7) . .
C73 C72 H72 119.6 . .
C67 C72 H72 119.6 . .
C72 C73 C74 120.3(7) . .
C72 C73 H73 119.9 . .
C74 C73 H73 119.9 . .
C75 C74 C73 119.2(7) . .
C75 C74 H74 120.4 . .
C73 C74 H74 120.4 . .
C74 C75 C68 121.6(7) . .
C74 C75 H75 119.2 . .
C68 C75 H75 119.2 . .
C71 C76 C77 121.9(7) . .
C71 C76 H76 119.1 . .
C77 C76 H76 119.1 . .
C78 C77 C76 119.1(7) . .
C78 C77 H77 120.4 . .
C76 C77 H77 120.4 . .
C77 C78 C79 120.3(7) . .
C77 C78 H78 119.8 . .
C79 C78 H78 119.8 . .
C70 C79 C78 120.7(7) . .
C70 C79 H79 119.6 . .
C78 C79 H79 119.6 . .
C69 C80 S7 123.0(5) . .
C69 C80 S8 124.3(5) . .
S7 C80 S8 112.5(4) . .
C82 C81 C90 131.2(7) . .
C82 C81 S7 115.2(6) . .
C90 C81 S7 113.6(6) . .
C81 C82 C83 127.8(7) . .
C81 C82 S8 117.5(6) . .
C83 C82 S8 114.7(5) . .
C88 C83 C84 117.7(7) . .
C88 C83 C82 122.9(7) . .
C84 C83 C82 119.4(7) . .
C85 C84 C83 120.7(8) . .
C85 C84 H84 119.7 . .
C83 C84 H84 119.7 . .
C84 C85 C86 120.0(8) . .
C84 C85 H85 120.0 . .
C86 C85 H85 120.0 . .
C87 C86 C85 119.0(8) . .
C87 C86 C89 120.1(8) . .
C85 C86 C89 120.9(8) . .
C88 C87 C86 120.2(8) . .
C88 C87 H87 119.9 . .
C86 C87 H87 119.9 . .
C87 C88 C83 122.3(9) . .
C87 C88 H88 118.8 . .
C83 C88 H88 118.8 . .
O4 C89 O8 125.7(9) . .
O4 C89 C86 119.0(8) . .
O8 C89 C86 115.2(9) . .
C95 C90 C91 119.8(9) . .
C95 C90 C81 120.0(8) . .
C91 C90 C81 120.0(8) . .
C92 C91 C90 120.8(9) . .
C92 C91 H91 119.6 . .
C90 C91 H91 119.6 . .
C93 C92 C91 118.9(9) . .
C93 C92 H92 120.6 . .
C91 C92 H92 120.6 . .
C94 C93 C92 122.8(10) . .
C94 C93 C96 115.3(10) . .
C92 C93 C96 121.6(9) . .
C93 C94 C95 118.5(10) . .
C93 C94 H94 120.7 . .
C95 C94 H94 120.7 . .
C90 C95 C94 119.2(10) . .
C90 C95 H95 120.4 . .
C94 C95 H95 120.4 . .
O16 C96 O15 123.6(11) . .
O16 C96 C93 123.2(11) . .
O15 C96 C93 112.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O17W 1.974(7) .
Zn1 O4 2.010(6) 1_455
Zn1 O1 2.018(6) .
Zn1 O2 2.019(6) .
Zn1 O3 2.052(6) 1_455
Zn1 Zn2 2.9495(13) .
Zn2 O18W 1.949(7) .
Zn2 O6 1.994(6) .
Zn2 O5 2.004(6) .
Zn2 O7 2.033(6) 1_455
Zn2 O8 2.056(7) 1_455
Zn3 O19W 1.919(17) .
Zn3 O14 1.959(9) .
Zn3 O10 1.964(10) .
Zn3 O20W 1.998(16) .
O19W H19A 0.919(19) .
O19W H19B 0.907(19) .
O20W H20A 0.90(2) .
O20W H20B 0.91(2) .
Zn3B O10 1.849(10) .
Zn3B O14 1.945(10) .
Zn3B O20X 1.991(5) .
Zn3B O19X 2.069(5) .
O19X H19C 0.90631(7) .
O19X H19D 0.90219(8) .
O20X H20C 0.89136(9) .
O20X H20D 0.97472(12) .
S1 C8 1.759(8) .
S1 C17 1.771(7) .
S2 C17 1.751(7) .
S2 C9 1.770(8) .
S3 C32 1.750(7) .
S3 C34 1.754(8) .
S4 C32 1.750(7) .
S4 C33 1.760(7) .
S5 C56 1.738(8) .
S5 C65 1.766(6) .
S6 C57 1.758(8) .
S6 C65 1.767(7) .
S7 C80 1.753(7) .
S7 C81 1.775(8) .
S8 C80 1.755(7) .
S8 C82 1.756(8) .
O1 C1 1.241(11) .
O2 C49 1.287(12) .
O3 C41 1.272(10) .
O3 Zn1 2.052(6) 1_655
O4 C89 1.241(11) .
O4 Zn1 2.010(6) 1_655
O5 C1 1.264(11) .
O6 C49 1.250(12) .
O7 C41 1.237(10) .
O7 Zn2 2.033(6) 1_655
O8 C89 1.252(11) .
O8 Zn2 2.056(7) 1_655
O9 C16 1.211(12) .
O10 C16 1.298(13) .
O11 C48 1.292(12) .
O11 H11A 0.94(2) .
O12 C48 1.208(14) .
O13 C64 1.215(12) .
O14 C64 1.264(12) .
O15 C96 1.332(14) .
O15 H15A 0.94(2) .
O16 C96 1.183(14) .
O17W H17A 0.91(2) .
O17W H17B 0.90(2) .
O18W H18A 0.92(2) .
O18W H18B 0.91(2) .
C1 C2 1.492(12) .
C2 C3 1.369(12) .
C2 C7 1.390(12) .
C3 C4 1.388(12) .
C3 H3 0.9500 .
C4 C5 1.406(12) .
C4 H4 0.9500 .
C5 C6 1.398(11) .
C5 C8 1.450(11) .
C6 C7 1.386(12) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.350(10) .
C9 C10 1.458(12) .
C10 C11 1.384(11) .
C10 C15 1.396(12) .
C11 C12 1.392(12) .
C11 H11 0.9500 .
C12 C13 1.381(13) .
C12 H12 0.9500 .
C13 C14 1.375(13) .
C13 C16 1.487(14) .
C14 C15 1.383(13) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C17 C18 1.345(11) .
C18 C19 1.469(9) .
C18 C23 1.473(10) .
C19 C20 1.408(10) .
C19 C24 1.416(10) .
C20 C27 1.371(10) .
C20 C21 1.487(9) .
C21 C32 1.366(10) .
C21 C22 1.476(9) .
C22 C31 1.383(10) .
C22 C23 1.423(10) .
C23 C28 1.387(10) .
C24 C25 1.387(11) .
C24 H24 0.9500 .
C25 C26 1.395(12) .
C25 H25 0.9500 .
C26 C27 1.384(11) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.392(11) .
C28 H28 0.9500 .
C29 C30 1.383(12) .
C29 H29 0.9500 .
C30 C31 1.382(10) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C33 C34 1.338(10) .
C33 C42 1.478(10) .
C34 C35 1.474(10) .
C35 C40 1.382(11) .
C35 C36 1.400(11) .
C36 C37 1.366(11) .
C36 H36 0.9500 .
C37 C38 1.374(12) .
C37 H37 0.9500 .
C38 C39 1.375(11) .
C38 C41 1.488(10) .
C39 C40 1.383(11) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C42 C47 1.399(12) .
C42 C43 1.412(12) .
C43 C44 1.369(12) .
C43 H43 0.9500 .
C44 C45 1.385(14) .
C44 H44 0.9500 .
C45 C46 1.382(15) .
C45 C48 1.521(15) .
C46 C47 1.395(13) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C49 C50 1.501(11) .
C50 C55 1.390(12) .
C50 C51 1.395(13) .
C51 C52 1.378(11) .
C51 H51 0.9500 .
C52 C53 1.379(11) .
C52 H52 0.9500 .
C53 C54 1.413(12) .
C53 C56 1.482(10) .
C54 C55 1.397(12) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.340(10) .
C57 C58 1.477(11) .
C58 C63 1.384(13) .
C58 C59 1.399(12) .
C59 C60 1.407(12) .
C59 H59 0.9500 .
C60 C61 1.370(13) .
C60 H60 0.9500 .
C61 C62 1.365(13) .
C61 C64 1.518(13) .
C62 C63 1.394(12) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C65 C66 1.329(10) .
C66 C67 1.478(9) .
C66 C71 1.485(9) .
C67 C72 1.392(9) .
C67 C68 1.419(10) .
C68 C75 1.392(9) .
C68 C69 1.490(9) .
C69 C80 1.333(10) .
C69 C70 1.486(9) .
C70 C79 1.372(10) .
C70 C71 1.427(10) .
C71 C76 1.371(9) .
C72 C73 1.377(10) .
C72 H72 0.9500 .
C73 C74 1.403(11) .
C73 H73 0.9500 .
C74 C75 1.381(10) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 C77 1.385(10) .
C76 H76 0.9500 .
C77 C78 1.380(11) .
C77 H77 0.9500 .
C78 C79 1.387(10) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C81 C82 1.351(10) .
C81 C90 1.473(12) .
C82 C83 1.470(10) .
C83 C88 1.376(12) .
C83 C84 1.392(11) .
C84 C85 1.380(12) .
C84 H84 0.9500 .
C85 C86 1.398(12) .
C85 H85 0.9500 .
C86 C87 1.372(12) .
C86 C89 1.509(12) .
C87 C88 1.363(12) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C90 C95 1.377(13) .
C90 C91 1.400(12) .
C91 C92 1.379(12) .
C91 H91 0.9500 .
C92 C93 1.371(14) .
C92 H92 0.9500 .
C93 C94 1.357(14) .
C93 C96 1.523(15) .
C94 C95 1.438(14) .
C94 H94 0.9500 .
C95 H95 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O19W H19A O7 0.919(19) 2.51(12) 3.21(2) 133(13) 2_676
O19W H19A O8 0.919(19) 2.29(11) 3.04(2) 139(14) 2_676
O20W H20A O12 0.90(2) 2.32(14) 2.895(19) 122(12) 1_565
O11 H11A O9 0.94(2) 1.75(8) 2.530(10) 139(10) 1_545
O15 H15A O13 0.94(2) 1.69(8) 2.517(11) 144(12) 1_545
