#------------------------------------------------------------------------------
#$Date: 2019-10-28 01:55:41 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/72/4127283.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_4127283
loop_
_publ_author_name
'Tan, Chunxia'
'Yang, Kuiwei'
'Dong, Jinqiao'
'Liu, Yuhao'
'Liu, Yan'
'Jiang, Jianwen'
'Cui, Yong'
_publ_section_title
;
 Boosting Enantioselectivity of Chiral Organocatalysts with Ultrathin
 Two-Dimensional Metal-Organic Framework Nanosheets.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b07633
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C76 H76 O25 S4 Zn4, C2 H3 N, C3 H7 N O'
_chemical_formula_sum            'C81 H86 N2 O26 S4 Zn4'
_chemical_formula_weight         1893.23
_chemical_name_systematic        T3145
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                112.7680(10)
_cell_angle_beta                 103.6510(10)
_cell_angle_gamma                91.1570(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9028(3)
_cell_length_b                   14.2795(3)
_cell_length_c                   16.7217(4)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      2.26
_cell_volume                     2951.40(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32839
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        61.695
_diffrn_reflns_theta_max         61.695
_diffrn_reflns_theta_min         4.544
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
TITL T3145-a_0m_a.res in P1
CELL   13.9028   14.2795   16.7217    112.77    103.65     91.16
SPGR P1
# Solvent Accessible Volume =      1165
# Electrons Found in S.A.V. =       241
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.152 0.728 0.184 !       6.37 eA-3
C102 0.015 0.387 0.904 !       4.30 eA-3
C103 0.156 0.535 0.027 !       3.49 eA-3
C104 0.029 0.276 0.064 !       3.35 eA-3
C105 0.982 0.612 0.466 !       3.21 eA-3
C106 0.957 0.579 0.522 !       3.14 eA-3
C107 0.015 0.328 0.239 !       3.12 eA-3
C108 0.302 0.733 0.611 !       2.65 eA-3
C109 0.608 0.582 0.510 !       2.58 eA-3
C110 0.140 0.139 0.940 !       2.52 eA-3
C111 0.046 0.595 0.575 !       2.45 eA-3
C112 0.948 0.506 0.325 !       2.41 eA-3
C113 0.392 0.899 0.455 !       2.40 eA-3
C114 0.873 0.556 0.539 !       2.39 eA-3
C115 0.173 0.245 0.029 !       2.36 eA-3
C116 0.336 0.781 0.314 !       2.30 eA-3
C117 0.997 0.548 0.397 !       2.29 eA-3
C118 0.784 0.553 0.473 !       2.25 eA-3
C119 0.095 0.378 0.970 !       2.23 eA-3
C120 0.094 0.454 0.970 !       2.22 eA-3
C121 0.893 0.616 0.479 !       2.12 eA-3
C122 0.256 0.273 0.487 !       2.10 eA-3
C123 0.621 0.518 0.581 !       2.07 eA-3
C124 0.108 0.306 0.058 !       2.03 eA-3
C125 0.280 0.512 0.717 !       2.03 eA-3
C126 0.582 0.511 0.534 !       1.99 eA-3
C127 0.206 0.373 0.343 !       1.99 eA-3
C128 0.360 0.654 0.828 !       1.98 eA-3
C129 0.286 0.200 0.455 !       1.89 eA-3
C130 0.344 0.030 0.458 !       1.78 eA-3
C131 0.286 0.150 0.580 !       1.74 eA-3
C132 0.448 0.846 0.486 !       1.71 eA-3
C133 0.415 0.346 0.643 !       1.66 eA-3
C134 0.533 0.511 0.454 !       1.64 eA-3
C135 0.184 0.465 0.655 !       1.63 eA-3
C136 0.341 0.842 0.596 !       1.60 eA-3
C137 0.303 0.133 0.503 !       1.60 eA-3
C138 0.107 0.266 0.968 !       1.57 eA-3
C139 0.349 0.871 0.373 !       1.56 eA-3
C140 0.281 0.270 0.063 !       1.54 eA-3
C141 0.309 0.203 0.563 !       1.51 eA-3
C142 0.393 0.848 0.565 !       1.50 eA-3
C143 0.339 0.292 0.596 !       1.46 eA-3
C144 0.377 0.456 0.705 !       1.44 eA-3
C145 0.296 0.809 0.661 !       1.44 eA-3
C146 0.375 0.546 0.253 !       1.44 eA-3
C147 0.341 0.950 0.390 !       1.43 eA-3
C148 0.320 0.323 0.629 !       1.42 eA-3
C149 0.236 0.377 0.610 !       1.39 eA-3
C150 0.247 0.549 0.652 !       1.38 eA-3
C151 0.287 0.588 0.785 !       1.34 eA-3
C152 0.066 0.680 0.546 !       1.34 eA-3
C153 0.576 0.623 0.624 !       1.32 eA-3
C154 0.597 0.441 0.568 !       1.29 eA-3
C155 0.454 0.544 0.150 !       1.27 eA-3
C156 0.407 0.925 0.533 !       1.24 eA-3
C157 0.402 0.528 0.207 !       1.21 eA-3
C158 0.504 0.726 0.572 !       1.18 eA-3
C159 0.386 0.291 0.280 !       1.16 eA-3
C160 0.056 0.314 0.923 !       1.16 eA-3
C161 0.384 0.025 0.497 !       1.14 eA-3
C162 0.171 0.560 0.280 !       1.14 eA-3
C163 0.276 0.346 0.392 !       1.12 eA-3
C164 0.307 0.492 0.345 !       1.07 eA-3
C165 0.586 0.644 0.574 !       1.06 eA-3
C166 0.470 0.798 0.544 !       1.06 eA-3
C167 0.274 0.640 0.224 !       1.05 eA-3
C168 0.280 0.683 0.518 !       1.05 eA-3
C169 0.499 0.436 0.455 !       1.04 eA-3
C170 0.287 0.648 0.283 !       1.03 eA-3
C171 0.361 0.688 0.655 !       1.02 eA-3
C172 0.325 0.311 0.508 !       1.01 eA-3
C173 0.390 0.812 0.390 !       1.01 eA-3
C174 0.194 0.531 0.097 !       1.00 eA-3
C175 0.361 0.359 0.076 !       0.99 eA-3
C176 0.298 0.592 0.476 !       0.99 eA-3
C177 0.458 0.441 0.377 !       0.96 eA-3
C178 0.313 0.415 0.659 !       0.93 eA-3
C179 0.300 0.894 0.309 !       0.90 eA-3
C180 0.070 0.579 0.387 !       0.90 eA-3
C181 0.065 0.238 0.017 !       0.87 eA-3
C182 0.524 0.682 0.635 !       0.85 eA-3
C183 0.346 0.748 0.691 !       0.85 eA-3
C184 0.363 0.846 0.493 !       0.84 eA-3
C185 0.261 0.557 0.498 !       0.83 eA-3
C186 0.267 0.474 0.644 !       0.82 eA-3
Q187 0.028 0.081 0.893 !       0.81 eA-3
C188 0.248 0.800 0.574 !       0.79 eA-3
Q189 0.067 0.233 0.902 !       0.76 eA-3
C190 0.152 0.599 0.587 !       0.75 eA-3
C191 0.123 0.471 0.278 !       0.75 eA-3
C192 0.340 0.639 0.708 !       0.73 eA-3
C193 0.328 0.353 0.199 !       0.71 eA-3
Q194 0.070 0.109 0.931 !       0.71 eA-3
C195 0.285 0.273 0.165 !       0.70 eA-3
C196 0.317 0.568 0.318 !       0.70 eA-3
C197 0.286 0.486 0.502 !       0.69 eA-3
C198 0.533 0.598 0.448 !       0.68 eA-3
Q199 0.205 0.061 0.593 !       0.67 eA-3
;
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 7560 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         17236
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                16173
_reflns_number_total             17236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b07633_si_002.cif
_cod_data_source_block           t3145-a_0m_sq
_cod_database_code               4127283
_shelx_shelxl_version_number     2016/4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C72(H72), C31(H31), C21(H21), C5(H5), C25(H25), C11(H11), C35(H35),
 C61(H61), C15(H15), C44(H44), C54(H54), C80(H80)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C65(H65A,H65B,H65C), C78(H78A,H78B,
 H78C), C38(H38A,H38B,H38C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C63(H63A,
 H63B,H63C), C74(H74A,H74B,H74C), C9(H9A,H9B,H9C), C76(H76A,H76B,H76C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C28(H28A,H28B,
 H28C), C19(H19A,H19B,H19C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C),
 C30(H30A,H30B,H30C)
2.c Idealised tetrahedral OH refined as rotating group:
 O16(H16), O17(H17), O22(H22), O23(H23)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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
Zn4 Zn 0.72606(3) 0.13990(3) 0.57905(3) 0.01824(11) Uani 1 1 d .
Zn3 Zn 0.93798(3) 0.20543(3) 0.59651(3) 0.01986(11) Uani 1 1 d .
S005 S 0.67174(7) -0.24765(7) 0.37584(6) 0.0186(2) Uani 1 1 d .
S006 S 0.57063(7) 0.14393(7) 0.41372(7) 0.0217(2) Uani 1 1 d .
S007 S 1.06881(7) -0.11792(7) 0.41563(7) 0.0239(2) Uani 1 1 d .
S008 S 0.96522(8) 0.26966(7) 0.44404(7) 0.0262(2) Uani 1 1 d .
O3 O 0.87212(18) -0.10820(19) 0.47639(17) 0.0211(6) Uani 1 1 d .
O14 O 0.73739(19) 0.28464(19) 0.67292(18) 0.0258(6) Uani 1 1 d .
O4 O 0.98778(19) 0.08728(19) 0.50504(17) 0.0214(6) Uani 1 1 d .
O15 O 0.89452(19) 0.3298(2) 0.67968(18) 0.0248(6) Uani 1 1 d .
O10 O 0.69109(18) -0.21451(19) 0.47251(17) 0.0209(6) Uani 1 1 d .
O9 O 1.1425(2) -0.1732(2) 0.3775(2) 0.0322(7) Uani 1 1 d .
O7 O 1.0065(2) 0.3383(2) 0.4134(2) 0.0370(7) Uani 1 1 d .
O13 O 0.4768(2) 0.1668(2) 0.37159(19) 0.0298(7) Uani 1 1 d .
O8 O 1.08705(19) -0.0831(2) 0.51251(18) 0.0257(6) Uani 1 1 d .
O19 O 1.00878(19) 0.9231(2) 0.66206(19) 0.0298(7) Uani 1 1 d .
O11 O 0.61079(19) -0.34424(19) 0.32186(18) 0.0245(6) Uani 1 1 d .
O16 O 0.95770(19) 0.5170(2) 0.7346(2) 0.0274(6) Uani 1 1 d .
H16 H 0.959857 0.455089 0.712949 0.041 Uiso 1 1 calc GR
O6 O 0.9883(2) 0.3003(2) 0.54060(18) 0.0271(6) Uani 1 1 d .
O12 O 0.59216(19) 0.1716(2) 0.50983(17) 0.0249(6) Uani 1 1 d .
O17 O 0.80892(19) 0.7437(2) 0.70951(19) 0.0276(6) Uani 1 1 d .
H17 H 0.797106 0.778142 0.679701 0.041 Uiso 1 1 calc GR
O18 O 0.85130(19) 0.8600(2) 0.63547(19) 0.0259(6) Uani 1 1 d .
O2 O 0.68089(18) -0.01086(18) 0.48261(16) 0.0187(6) Uani 1 1 d .
O5 O 0.79902(19) 0.1764(2) 0.49664(17) 0.0226(6) Uani 1 1 d .
N034 N 0.7340(6) 0.0024(5) 0.1164(5) 0.110(2) Uani 1 1 d .
C59 C 0.8113(3) 0.3500(3) 0.6987(3) 0.0219(9) Uani 1 1 d .
C26 C 0.7008(3) 0.2716(3) 0.2854(3) 0.0307(10) Uani 1 1 d .
C6 C 0.9537(3) -0.1956(3) 0.3618(3) 0.0247(9) Uani 1 1 d .
C3 C 0.7803(3) -0.3249(3) 0.2581(3) 0.0219(9) Uani 1 1 d .
H3 H 0.721660 -0.369135 0.225107 0.026 Uiso 1 1 calc R
C77 C 0.9384(3) 0.7170(3) 0.8148(3) 0.0193(8) Uani 1 1 d .
C12 C 1.0558(3) -0.0133(3) 0.3842(3) 0.0272(9) Uani 1 1 d .
C24 C 0.6660(3) 0.2032(3) 0.3892(3) 0.0240(9) Uani 1 1 d .
C72 C 1.0727(3) 0.8480(3) 0.7952(3) 0.0302(10) Uani 1 1 d .
H72 H 1.117790 0.892229 0.789240 0.036 Uiso 1 1 calc R
C36 C 0.5149(3) -0.1322(3) 0.2105(3) 0.0217(9) Uani 1 1 d .
C22 C 0.8349(3) 0.2528(3) 0.4003(3) 0.0268(9) Uani 1 1 d .
C64 C 0.7848(3) 0.6624(3) 0.8503(3) 0.0237(9) Uani 1 1 d .
C31 C 0.5210(3) -0.0286(3) 0.2667(3) 0.0208(8) Uani 1 1 d .
H31 H 0.488592 0.015270 0.243365 0.025 Uiso 1 1 calc R
C1 C 0.8702(3) -0.1811(3) 0.3996(3) 0.0182(8) Uani 1 1 d .
C2 C 0.7855(3) -0.2526(3) 0.3445(3) 0.0201(8) Uani 1 1 d .
C21 C 0.8016(3) 0.2827(3) 0.3293(3) 0.0303(10) Uani 1 1 d .
H21 H 0.848228 0.311038 0.310605 0.036 Uiso 1 1 calc R
C23 C 0.7675(3) 0.2086(3) 0.4320(3) 0.0193(8) Uani 1 1 d .
C66 C 0.8657(3) 0.6380(3) 0.8136(3) 0.0185(8) Uani 1 1 d .
C5 C 0.9473(3) -0.2686(3) 0.2756(3) 0.0233(9) Uani 1 1 d .
H5 H 1.003661 -0.274928 0.253930 0.028 Uiso 1 1 calc R
C62 C 0.7134(3) 0.5860(3) 0.8386(3) 0.0245(9) Uani 1 1 d .
C33 C 0.6270(3) -0.0493(3) 0.3995(2) 0.0163(8) Uani 1 1 d .
C34 C 0.6133(3) -0.1548(3) 0.3426(3) 0.0187(8) Uani 1 1 d .
C25 C 0.6343(3) 0.2323(3) 0.3179(3) 0.0287(10) Uani 1 1 d .
H25 H 0.566339 0.225314 0.291300 0.034 Uiso 1 1 calc R
C75 C 1.0373(3) 0.7359(3) 0.8640(3) 0.0259(9) Uani 1 1 d .
C73 C 1.1056(3) 0.8041(4) 0.8545(3) 0.0374(11) Uani 1 1 d .
C39 C 0.3643(3) -0.2421(3) 0.0958(3) 0.0299(10) Uani 1 1 d .
H39A H 0.380675 -0.297886 0.112998 0.045 Uiso 1 1 calc GR
H39B H 0.328854 -0.268657 0.033327 0.045 Uiso 1 1 calc GR
H39C H 0.323127 -0.201624 0.131305 0.045 Uiso 1 1 calc GR
C40 C 0.5271(3) -0.2411(3) 0.0563(3) 0.0336(10) Uani 1 1 d .
H40A H 0.586929 -0.199335 0.065278 0.050 Uiso 1 1 calc GR
H40B H 0.491859 -0.269719 -0.006261 0.050 Uiso 1 1 calc GR
H40C H 0.544135 -0.295349 0.075438 0.050 Uiso 1 1 calc GR
C16 C 1.0688(4) 0.0444(4) 0.2673(4) 0.0462(13) Uani 1 1 d .
C65 C 0.7742(3) 0.7736(3) 0.9007(3) 0.0311(10) Uani 1 1 d .
H65A H 0.839206 0.812224 0.929697 0.047 Uiso 1 1 calc GR
H65B H 0.739132 0.779430 0.945102 0.047 Uiso 1 1 calc GR
H65C H 0.737628 0.799790 0.859200 0.047 Uiso 1 1 calc GR
C78 C 0.7916(3) -0.0494(4) 0.2493(3) 0.0424(12) Uani 1 1 d .
H78A H 0.798621 -0.121061 0.227917 0.064 Uiso 1 1 calc GR
H78B H 0.743141 -0.035248 0.283605 0.064 Uiso 1 1 calc GR
H78C H 0.854614 -0.010343 0.286633 0.064 Uiso 1 1 calc GR
C27 C 0.6631(4) 0.3029(4) 0.2060(3) 0.0421(12) Uani 1 1 d .
C38 C 0.4360(3) -0.0918(3) 0.0785(3) 0.0299(10) Uani 1 1 d .
H38A H 0.390160 -0.052139 0.108297 0.045 Uiso 1 1 calc GR
H38B H 0.406298 -0.121964 0.014781 0.045 Uiso 1 1 calc GR
H38C H 0.496086 -0.048125 0.091390 0.045 Uiso 1 1 calc GR
C7 C 0.8558(3) -0.4088(3) 0.1240(3) 0.0351(11) Uani 1 1 d .
C10 C 0.8838(4) -0.3479(4) 0.0724(3) 0.0578(16) Uani 1 1 d .
H10A H 0.878677 -0.393791 0.011404 0.087 Uiso 1 1 calc GR
H10B H 0.950980 -0.314670 0.100744 0.087 Uiso 1 1 calc GR
H10C H 0.839132 -0.297409 0.072982 0.087 Uiso 1 1 calc GR
C8 C 0.7506(4) -0.4664(4) 0.0734(3) 0.0436(11) Uani 1 1 d .
H8A H 0.702837 -0.418220 0.078357 0.065 Uiso 1 1 calc GR
H8B H 0.735422 -0.512643 0.099163 0.065 Uiso 1 1 calc GR
H8C H 0.747705 -0.504441 0.011198 0.065 Uiso 1 1 calc GR
C79 C 0.7593(4) -0.0220(4) 0.1743(4) 0.0515(13) Uani 1 1 d .
C63 C 0.6225(3) 0.6077(4) 0.8764(3) 0.0398(12) Uani 1 1 d .
H63A H 0.644145 0.646316 0.940261 0.060 Uiso 1 1 calc GR
H63B H 0.584779 0.544154 0.863576 0.060 Uiso 1 1 calc GR
H63C H 0.581537 0.646211 0.849001 0.060 Uiso 1 1 calc GR
C74 C 1.2130(3) 0.8253(5) 0.9072(4) 0.0588(17) Uani 1 1 d .
H74A H 1.251660 0.857137 0.881895 0.088 Uiso 1 1 calc GR
H74B H 1.237431 0.762114 0.904909 0.088 Uiso 1 1 calc GR
H74C H 1.218715 0.870133 0.968654 0.088 Uiso 1 1 calc GR
C9 C 0.9310(4) -0.4864(4) 0.1283(4) 0.0492(13) Uani 1 1 d .
H9A H 0.921595 -0.539791 0.069411 0.074 Uiso 1 1 calc GR
H9B H 0.920181 -0.515522 0.168899 0.074 Uiso 1 1 calc GR
H9C H 0.997774 -0.451964 0.149135 0.074 Uiso 1 1 calc GR
C11 C 1.0810(3) -0.0278(3) 0.3054(3) 0.0352(11) Uani 1 1 d .
H11 H 1.107037 -0.087474 0.276697 0.042 Uiso 1 1 calc R
C76 C 1.0744(3) 0.6839(3) 0.9268(3) 0.0341(11) Uani 1 1 d .
H76A H 1.018541 0.654707 0.937641 0.051 Uiso 1 1 calc GR
H76B H 1.115865 0.733153 0.982693 0.051 Uiso 1 1 calc GR
H76C H 1.112390 0.630687 0.899898 0.051 Uiso 1 1 calc GR
C32 C 0.5754(3) 0.0107(3) 0.3581(2) 0.0190(8) Uani 1 1 d .
C60 C 0.8050(3) 0.4577(3) 0.7555(3) 0.0209(8) Uani 1 1 d .
C70 C 0.9736(3) 0.8291(3) 0.7429(3) 0.0232(9) Uani 1 1 d .
C69 C 0.9053(3) 0.7649(3) 0.7554(3) 0.0199(8) Uani 1 1 d .
C67 C 0.8763(3) 0.5365(3) 0.7678(3) 0.0204(8) Uani 1 1 d .
C13 C 1.0156(3) 0.0766(3) 0.4324(3) 0.0207(8) Uani 1 1 d .
C71 C 0.9434(3) 0.8740(3) 0.6760(3) 0.0230(9) Uani 1 1 d .
C35 C 0.5594(3) -0.1938(3) 0.2520(3) 0.0185(8) Uani 1 1 d .
H35 H 0.553126 -0.263930 0.218165 0.022 Uiso 1 1 calc R
C61 C 0.7239(3) 0.4839(3) 0.7902(3) 0.0219(8) Uani 1 1 d .
H61 H 0.675312 0.432465 0.781189 0.026 Uiso 1 1 calc R
C14 C 1.0083(3) 0.1495(3) 0.3948(3) 0.0273(9) Uani 1 1 d .
C37 C 0.4606(3) -0.1753(3) 0.1116(3) 0.0244(9) Uani 1 1 d .
C15 C 1.0329(3) 0.1330(3) 0.3150(3) 0.0364(11) Uani 1 1 d .
H15 H 1.024958 0.183566 0.292712 0.044 Uiso 1 1 calc R
C4 C 0.8590(3) -0.3327(3) 0.2205(3) 0.0255(9) Uani 1 1 d .
C17 C 1.0915(5) 0.0235(4) 0.1764(4) 0.0665(19) Uani 1 1 d .
C18 C 1.2002(6) 0.0003(7) 0.1852(5) 0.107(3) Uani 1 1 d .
H18A H 1.242991 0.053711 0.237628 0.160 Uiso 1 1 calc GR
H18B H 1.219600 -0.003265 0.132781 0.160 Uiso 1 1 calc GR
H18C H 1.205798 -0.063917 0.190755 0.160 Uiso 1 1 calc GR
C20 C 1.0230(6) -0.0666(7) 0.1037(5) 0.099(3) Uani 1 1 d .
H20A H 1.039335 -0.127604 0.112441 0.148 Uiso 1 1 calc GR
H20B H 1.030408 -0.072880 0.046294 0.148 Uiso 1 1 calc GR
H20C H 0.955332 -0.057263 0.105811 0.148 Uiso 1 1 calc GR
C29 C 0.7418(6) 0.2954(7) 0.1561(5) 0.115(3) Uani 1 1 d .
H29A H 0.793679 0.351798 0.190634 0.172 Uiso 1 1 calc GR
H29B H 0.712397 0.297493 0.098883 0.172 Uiso 1 1 calc GR
H29C H 0.769541 0.232219 0.147049 0.172 Uiso 1 1 calc GR
C28 C 0.6475(8) 0.4119(6) 0.2402(5) 0.118(4) Uani 1 1 d .
H28A H 0.595344 0.421500 0.270405 0.177 Uiso 1 1 calc GR
H28B H 0.628840 0.432309 0.190874 0.177 Uiso 1 1 calc GR
H28C H 0.708062 0.452704 0.281645 0.177 Uiso 1 1 calc GR
C19 C 1.0806(10) 0.1105(7) 0.1513(7) 0.168(6) Uani 1 1 d .
H19A H 1.015275 0.130807 0.152163 0.251 Uiso 1 1 calc GR
H19B H 1.089089 0.091454 0.091897 0.251 Uiso 1 1 calc GR
H19C H 1.130072 0.166540 0.193197 0.251 Uiso 1 1 calc GR
Zn2 Zn 0.98572(3) -0.00214(3) 0.57994(3) 0.02008(11) Uani 1 1 d .
O1 O 0.86434(17) 0.08134(18) 0.61618(16) 0.0194(6) Uani 1 1 d .
O20 O 0.6535(2) 0.1077(2) 0.65780(18) 0.0260(6) Uani 1 1 d .
O22 O 0.5313(2) 0.2003(2) 0.74122(19) 0.0274(6) Uani 1 1 d .
H22 H 0.569238 0.191034 0.708780 0.041 Uiso 1 1 calc GR
O21 O 0.68877(18) -0.0462(2) 0.65071(17) 0.0217(6) Uani 1 1 d .
C42 C 0.5321(3) 0.1241(3) 0.7711(3) 0.0214(9) Uani 1 1 d .
C41 C 0.6476(3) 0.0335(3) 0.6812(3) 0.0209(9) Uani 1 1 d .
C49 C 0.4692(3) 0.1282(3) 0.8273(3) 0.0209(8) Uani 1 1 d .
C43 C 0.5883(3) 0.0422(3) 0.7448(3) 0.0228(9) Uani 1 1 d .
C44 C 0.5835(3) -0.0312(3) 0.7799(3) 0.0262(9) Uani 1 1 d .
H44 H 0.620151 -0.085988 0.762893 0.031 Uiso 1 1 calc R
C47 C 0.4019(3) 0.0577(4) 0.9217(3) 0.0344(10) Uani 1 1 d .
H47A H 0.396302 0.127915 0.956370 0.052 Uiso 1 1 calc GR
H47B H 0.429714 0.025690 0.961400 0.052 Uiso 1 1 calc GR
H47C H 0.337065 0.022537 0.885379 0.052 Uiso 1 1 calc GR
C48 C 0.4684(3) 0.0532(3) 0.8623(3) 0.0250(9) Uani 1 1 d .
C45 C 0.5277(3) -0.0266(3) 0.8380(3) 0.0295(10) Uani 1 1 d .
C46 C 0.5268(4) -0.1086(4) 0.8742(4) 0.0562(16) Uani 1 1 d .
H46A H 0.551315 -0.167823 0.837051 0.084 Uiso 1 1 calc GR
H46B H 0.459804 -0.126981 0.873783 0.084 Uiso 1 1 calc GR
H46C H 0.568616 -0.083128 0.934605 0.084 Uiso 1 1 calc GR
O23 O 0.27828(19) 0.06187(19) 0.73593(19) 0.0258(6) Uani 1 1 d .
H23 H 0.219371 0.046809 0.707605 0.039 Uiso 1 1 calc GR
C51 C 0.2983(3) 0.1651(3) 0.7827(2) 0.0195(8) Uani 1 1 d .
C50 C 0.3955(3) 0.2031(3) 0.8355(3) 0.0239(9) Uani 1 1 d .
C55 C 0.3480(3) 0.3760(3) 0.8800(3) 0.0345(11) Uani 1 1 d .
C56 C 0.4205(3) 0.3094(3) 0.8855(3) 0.0256(9) Uani 1 1 d .
C52 C 0.2263(3) 0.2302(3) 0.7745(3) 0.0246(9) Uani 1 1 d .
C57 C 0.5259(3) 0.3512(4) 0.9413(3) 0.0376(11) Uani 1 1 d .
H57A H 0.558416 0.298312 0.954666 0.056 Uiso 1 1 calc GR
H57B H 0.525220 0.407180 0.996340 0.056 Uiso 1 1 calc GR
H57C H 0.561334 0.374786 0.908448 0.056 Uiso 1 1 calc GR
C54 C 0.2543(3) 0.3354(3) 0.8242(3) 0.0302(10) Uani 1 1 d .
H54 H 0.207455 0.379743 0.819072 0.036 Uiso 1 1 calc R
C58 C 0.3736(4) 0.4885(4) 0.9346(4) 0.0570(15) Uani 1 1 d .
H58A H 0.382613 0.502494 0.997072 0.085 Uiso 1 1 calc GR
H58B H 0.320585 0.523578 0.915744 0.085 Uiso 1 1 calc GR
H58C H 0.434233 0.511901 0.926215 0.085 Uiso 1 1 calc GR
O26 O 0.8884(3) 0.1426(3) 0.7930(3) 0.0606(10) Uiso 1 1 d .
N2 N 0.8244(3) 0.1274(3) 0.9001(3) 0.0459(10) Uiso 1 1 d .
C80 C 0.8708(4) 0.0961(4) 0.8351(4) 0.0502(13) Uiso 1 1 d .
H80 H 0.891701 0.031508 0.820801 0.060 Uiso 1 1 calc R
C81 C 0.7866(5) 0.2224(5) 0.9234(5) 0.0726(18) Uiso 1 1 d .
H81A H 0.825573 0.269063 0.981713 0.109 Uiso 1 1 calc GR
H81B H 0.718463 0.213168 0.924576 0.109 Uiso 1 1 calc GR
H81C H 0.790112 0.249604 0.879764 0.109 Uiso 1 1 calc GR
C82 C 0.8141(6) 0.0654(6) 0.9490(6) 0.097(2) Uiso 1 1 d .
H82A H 0.840458 0.002074 0.923672 0.146 Uiso 1 1 calc GR
H82B H 0.744896 0.051565 0.944949 0.146 Uiso 1 1 calc GR
H82C H 0.850254 0.101404 1.010988 0.146 Uiso 1 1 calc GR
C30 C 0.5738(7) 0.2292(9) 0.1382(6) 0.170(6) Uani 1 1 d .
H30A H 0.586196 0.160225 0.128477 0.255 Uiso 1 1 calc GR
H30B H 0.562623 0.237138 0.082400 0.255 Uiso 1 1 calc GR
H30C H 0.515827 0.243383 0.160659 0.255 Uiso 1 1 calc GR
Zn1 Zn 0.77305(3) -0.07099(3) 0.56163(3) 0.01828(11) Uani 1 1 d .
O24 O 0.10457(19) 0.0932(2) 0.67565(18) 0.0262(6) Uani 1 1 d .
O25 O 0.06853(19) 0.2515(2) 0.69527(19) 0.0263(6) Uani 1 1 d .
C53 C 0.1241(3) 0.1912(3) 0.7102(3) 0.0273(10) 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 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1080 0.1050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3420 1.2610 '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
Zn3 Zn4 Zn1 91.327(15) . .
O14 Zn4 Zn3 82.16(7) . .
O14 Zn4 O12 86.17(10) . .
O14 Zn4 O2 167.21(10) . .
O14 Zn4 O5 96.89(10) . .
O14 Zn4 O1 106.56(10) . .
O14 Zn4 Zn1 141.21(8) . .
O12 Zn4 Zn3 130.59(7) . .
O12 Zn4 O1 165.45(10) . .
O12 Zn4 Zn1 124.69(7) . .
O2 Zn4 Zn3 110.58(7) . .
O2 Zn4 O12 84.50(10) . .
O2 Zn4 O1 83.89(9) . .
O2 Zn4 Zn1 43.12(7) . .
O5 Zn4 Zn3 45.93(7) . .
O5 Zn4 O12 88.72(10) . .
O5 Zn4 O2 91.64(10) . .
O5 Zn4 O1 82.89(9) . .
O5 Zn4 Zn1 105.75(7) . .
O1 Zn4 Zn3 47.30(6) . .
O1 Zn4 Zn1 47.70(6) . .
O20 Zn4 Zn3 134.98(8) . .
O20 Zn4 O14 82.21(11) . .
O20 Zn4 O12 89.95(11) . .
O20 Zn4 O2 89.04(10) . .
O20 Zn4 O5 178.44(10) . .
O20 Zn4 O1 98.58(10) . .
O20 Zn4 Zn1 75.69(8) . .
O4 Zn3 Zn4 107.69(7) . .
O4 Zn3 O6 86.93(10) . .
O4 Zn3 O5 88.74(10) . .
O4 Zn3 Zn2 45.22(7) . .
O4 Zn3 O1 83.51(9) . .
O15 Zn3 Zn4 76.04(7) . .
O15 Zn3 O4 173.90(10) . .
O15 Zn3 O6 86.97(11) . .
O15 Zn3 O5 90.82(10) . .
O15 Zn3 Zn2 140.58(8) . .
O15 Zn3 O1 102.43(10) . .
O15 Zn3 O25 83.49(11) . 1_655
O6 Zn3 Zn4 126.56(8) . .
O6 Zn3 O5 86.45(10) . .
O6 Zn3 Zn2 129.66(8) . .
O6 Zn3 O1 164.33(10) . .
O5 Zn3 Zn4 44.59(6) . .
O5 Zn3 Zn2 103.83(7) . .
O5 Zn3 O1 80.96(9) . .
Zn2 Zn3 Zn4 89.014(15) . .
O1 Zn3 Zn4 46.34(6) . .
O1 Zn3 Zn2 46.32(6) . .
O25 Zn3 Zn4 136.69(8) 1_655 .
O25 Zn3 O4 96.49(11) 1_655 .
O25 Zn3 O6 89.23(11) 1_655 .
O25 Zn3 O5 173.04(10) 1_655 .
O25 Zn3 Zn2 83.13(7) 1_655 .
O25 Zn3 O1 104.14(10) 1_655 .
O10 S005 C2 110.42(17) . .
O10 S005 C34 109.86(17) . .
O11 S005 O10 116.05(15) . .
O11 S005 C2 108.28(17) . .
O11 S005 C34 107.31(16) . .
C34 S005 C2 104.22(17) . .
O13 S006 O12 116.65(16) . .
O13 S006 C24 107.79(17) . .
O13 S006 C32 107.78(17) . .
O12 S006 C24 110.09(18) . .
O12 S006 C32 109.27(17) . .
C24 S006 C32 104.57(17) . .
O9 S007 O8 116.02(17) . .
O9 S007 C6 107.78(18) . .
O9 S007 C12 107.51(18) . .
O8 S007 C6 109.71(18) . .
O8 S007 C12 110.38(18) . .
C6 S007 C12 104.82(19) . .
O7 S008 O6 116.59(18) . .
O7 S008 C22 107.35(19) . .
O7 S008 C14 107.21(18) . .
O6 S008 C22 109.01(18) . .
O6 S008 C14 108.86(18) . .
C22 S008 C14 107.48(19) . .
C1 O3 Zn2 133.6(2) . .
C1 O3 Zn1 134.5(2) . .
Zn2 O3 Zn1 90.48(10) . .
C59 O14 Zn4 123.9(2) . .
Zn3 O4 Zn2 91.10(10) . .
C13 O4 Zn3 133.4(2) . .
C13 O4 Zn2 135.4(2) . .
C59 O15 Zn3 133.3(2) . .
S005 O10 Zn1 121.01(14) . .
S007 O8 Zn2 121.27(15) . .
C71 O19 Zn2 126.6(2) . 1_565
C67 O16 H16 109.5 . .
S008 O6 Zn3 121.34(16) . .
S006 O12 Zn4 120.34(15) . .
C69 O17 H17 109.5 . .
C71 O18 Zn1 130.9(2) . 1_565
C33 O2 Zn4 132.9(2) . .
C33 O2 Zn1 133.6(2) . .
Zn1 O2 Zn4 92.73(10) . .
Zn4 O5 Zn3 89.48(9) . .
C23 O5 Zn4 132.2(2) . .
C23 O5 Zn3 133.1(2) . .
O14 C59 O15 123.9(3) . .
O14 C59 C60 119.3(3) . .
O15 C59 C60 116.9(3) . .
C21 C26 C27 122.8(4) . .
C25 C26 C21 116.5(4) . .
C25 C26 C27 120.7(4) . .
C1 C6 S007 123.2(3) . .
C5 C6 S007 114.5(3) . .
C5 C6 C1 122.1(4) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C4 C3 C2 122.0(4) . .
C75 C77 C66 122.5(3) . .
C75 C77 C69 120.2(3) . .
C69 C77 C66 116.9(3) . .
C11 C12 S007 114.6(3) . .
C11 C12 C13 122.2(4) . .
C13 C12 S007 123.0(3) . .
C23 C24 S006 121.7(3) . .
C25 C24 S006 115.0(3) . .
C25 C24 C23 122.8(4) . .
C73 C72 H72 118.6 . .
C73 C72 C70 122.7(4) . .
C70 C72 H72 118.6 . .
C31 C36 C37 122.3(3) . .
C35 C36 C31 115.7(3) . .
C35 C36 C37 122.0(4) . .
C21 C22 S008 115.1(3) . .
C21 C22 C23 121.7(4) . .
C23 C22 S008 123.2(3) . .
C66 C64 C65 119.1(3) . .
C62 C64 C66 120.5(3) . .
C62 C64 C65 120.4(3) . .
C36 C31 H31 119.3 . .
C36 C31 C32 121.3(4) . .
C32 C31 H31 119.3 . .
O3 C1 C6 123.1(3) . .
O3 C1 C2 123.6(3) . .
C2 C1 C6 113.4(3) . .
C3 C2 S005 114.5(3) . .
C3 C2 C1 123.5(3) . .
C1 C2 S005 121.6(3) . .
C26 C21 C22 122.3(4) . .
C26 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
O5 C23 C24 123.6(3) . .
O5 C23 C22 121.8(3) . .
C24 C23 C22 114.5(3) . .
C64 C66 C77 122.9(3) . .
C67 C66 C77 117.4(3) . .
C67 C66 C64 119.6(3) . .
C6 C5 H5 118.8 . .
C6 C5 C4 122.3(4) . .
C4 C5 H5 118.8 . .
C64 C62 C63 123.0(4) . .
C64 C62 C61 119.2(3) . .
C61 C62 C63 117.8(4) . .
O2 C33 C34 123.7(3) . .
O2 C33 C32 122.8(3) . .
C32 C33 C34 113.5(3) . .
C33 C34 S005 123.4(3) . .
C35 C34 S005 113.6(3) . .
C35 C34 C33 122.7(3) . .
C26 C25 C24 122.1(4) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C77 C75 C73 119.7(3) . .
C77 C75 C76 120.9(4) . .
C73 C75 C76 119.3(3) . .
C72 C73 C75 119.2(4) . .
C72 C73 C74 120.4(4) . .
C75 C73 C74 120.4(4) . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
C11 C16 C17 121.2(4) . .
C15 C16 C11 115.9(4) . .
C15 C16 C17 122.9(4) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C79 C78 H78A 109.5 . .
C79 C78 H78B 109.5 . .
C79 C78 H78C 109.5 . .
C29 C27 C26 110.2(4) . .
C29 C27 C30 105.7(7) . .
C28 C27 C26 109.8(4) . .
C28 C27 C29 105.1(6) . .
C28 C27 C30 115.4(7) . .
C30 C27 C26 110.4(4) . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
C10 C7 C9 110.0(4) . .
C10 C7 C4 108.5(4) . .
C8 C7 C10 108.0(4) . .
C8 C7 C9 109.6(4) . .
C8 C7 C4 111.1(4) . .
C4 C7 C9 109.5(4) . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N034 C79 C78 178.2(7) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C11 C16 122.2(4) . .
C12 C11 H11 118.9 . .
C16 C11 H11 118.9 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C31 C32 S006 112.0(3) . .
C33 C32 S006 124.4(3) . .
C33 C32 C31 123.6(4) . .
C67 C60 C59 120.5(3) . .
C61 C60 C59 120.7(3) . .
C61 C60 C67 118.5(4) . .
C72 C70 C69 117.8(3) . .
C72 C70 C71 120.4(3) . .
C69 C70 C71 121.7(3) . .
O17 C69 C77 117.6(3) . .
O17 C69 C70 122.1(3) . .
C77 C69 C70 120.2(3) . .
O16 C67 C66 117.1(3) . .
O16 C67 C60 122.1(3) . .
C66 C67 C60 120.8(3) . .
O4 C13 C12 121.6(3) . .
O4 C13 C14 124.2(3) . .
C14 C13 C12 114.2(4) . .
O19 C71 O18 123.6(3) . .
O19 C71 C70 119.1(3) . .
O18 C71 C70 117.3(3) . .
C36 C35 C34 122.8(4) . .
C36 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
C62 C61 H61 119.3 . .
C60 C61 C62 121.4(4) . .
C60 C61 H61 119.3 . .
C13 C14 S008 123.1(3) . .
C15 C14 S008 114.2(3) . .
C15 C14 C13 122.6(4) . .
C36 C37 C39 109.1(3) . .
C36 C37 C40 109.6(3) . .
C40 C37 C39 109.2(3) . .
C38 C37 C36 112.0(3) . .
C38 C37 C39 109.9(3) . .
C38 C37 C40 107.1(3) . .
C16 C15 C14 122.7(4) . .
C16 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C3 C4 C5 116.3(4) . .
C3 C4 C7 124.0(4) . .
C5 C4 C7 119.7(3) . .
C18 C17 C16 107.6(5) . .
C20 C17 C16 109.9(5) . .
C20 C17 C18 109.7(6) . .
C19 C17 C16 112.8(5) . .
C19 C17 C18 108.5(7) . .
C19 C17 C20 108.4(8) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Zn3 Zn2 Zn1 91.734(16) . .
O3 Zn2 Zn3 107.47(7) . .
O3 Zn2 O4 91.33(10) . .
O3 Zn2 O8 87.34(10) . .
O3 Zn2 O1 83.78(9) . .
O3 Zn2 Zn1 45.43(7) . .
O4 Zn2 Zn3 43.68(7) . .
O4 Zn2 O1 83.26(9) . .
O4 Zn2 Zn1 109.12(7) . .
O8 Zn2 Zn3 125.55(7) . .
O8 Zn2 O4 85.30(10) . .
O8 Zn2 O1 165.33(10) . .
O8 Zn2 Zn1 129.13(7) . .
O19 Zn2 Zn3 135.77(9) 1_545 .
O19 Zn2 O3 97.63(11) 1_545 .
O19 Zn2 O4 170.00(10) 1_545 .
O19 Zn2 O8 90.66(11) 1_545 .
O19 Zn2 O1 102.05(11) 1_545 .
O19 Zn2 Zn1 80.49(8) 1_545 .
O19 Zn2 O24 81.83(11) 1_545 1_655
O1 Zn2 Zn3 47.56(6) . .
O1 Zn2 Zn1 47.85(6) . .
O24 Zn2 Zn3 75.96(7) 1_655 .
O24 Zn2 O3 175.05(11) 1_655 .
O24 Zn2 O4 88.86(10) 1_655 .
O24 Zn2 O8 87.75(11) 1_655 .
O24 Zn2 O1 101.14(10) 1_655 .
O24 Zn2 Zn1 138.88(8) 1_655 .
Zn4 O1 Zn3 86.36(9) . .
Zn4 O1 Zn1 86.48(8) . .
Zn3 O1 Zn1 151.04(12) . .
Zn2 O1 Zn4 150.49(13) . .
Zn2 O1 Zn3 86.12(9) . .
Zn2 O1 Zn1 86.44(9) . .
C41 O20 Zn4 134.5(3) . .
C42 O22 H22 109.5 . .
C41 O21 Zn1 125.1(2) . .
O22 C42 C49 116.6(3) . .
O22 C42 C43 122.6(3) . .
C43 C42 C49 120.7(3) . .
O20 C41 C43 117.2(4) . .
O21 C41 O20 122.8(3) . .
O21 C41 C43 120.0(3) . .
C42 C49 C50 117.5(3) . .
C48 C49 C42 119.5(4) . .
C48 C49 C50 122.4(3) . .
C42 C43 C41 120.9(3) . .
C44 C43 C42 117.5(4) . .
C44 C43 C41 121.5(4) . .
C43 C44 H44 118.4 . .
C45 C44 C43 123.2(4) . .
C45 C44 H44 118.4 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
C49 C48 C47 119.3(4) . .
C49 C48 C45 119.2(4) . .
C45 C48 C47 121.4(4) . .
C44 C45 C48 119.8(4) . .
C44 C45 C46 120.3(4) . .
C48 C45 C46 119.9(4) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C51 O23 H23 109.5 . .
O23 C51 C50 116.6(3) . .
O23 C51 C52 121.7(3) . .
C50 C51 C52 121.6(4) . .
C51 C50 C49 116.6(4) . .
C51 C50 C56 119.0(4) . .
C56 C50 C49 124.0(4) . .
C56 C55 C58 120.1(4) . .
C54 C55 C56 118.8(4) . .
C54 C55 C58 121.1(4) . .
C50 C56 C55 120.0(4) . .
C50 C56 C57 119.4(4) . .
C55 C56 C57 120.5(4) . .
C51 C52 C54 117.6(4) . .
C51 C52 C53 122.3(4) . .
C54 C52 C53 120.0(4) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C54 C52 122.8(4) . .
C55 C54 H54 118.6 . .
C52 C54 H54 118.6 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C80 N2 C81 120.4(5) . .
C80 N2 C82 120.3(5) . .
C81 N2 C82 119.3(5) . .
O26 C80 N2 126.6(5) . .
O26 C80 H80 116.7 . .
N2 C80 H80 116.7 . .
N2 C81 H81A 109.5 . .
N2 C81 H81B 109.5 . .
N2 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N2 C82 H82A 109.5 . .
N2 C82 H82B 109.5 . .
N2 C82 H82C 109.5 . .
H82A C82 H82B 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O3 Zn1 Zn4 104.37(7) . .
O3 Zn1 Zn2 44.09(7) . .
O3 Zn1 O1 80.81(9) . .
O10 Zn1 Zn4 129.00(7) . .
O10 Zn1 O3 85.52(10) . .
O10 Zn1 Zn2 126.38(7) . .
O10 Zn1 O1 162.35(9) . .
O18 Zn1 Zn4 139.69(8) 1_545 .
O18 Zn1 O3 90.31(10) 1_545 .
O18 Zn1 O10 88.81(10) 1_545 .
O18 Zn1 O2 174.31(10) 1_545 .
O18 Zn1 Zn2 76.87(7) 1_545 .
O18 Zn1 O1 102.31(10) 1_545 .
O18 Zn1 O21 82.37(10) 1_545 .
O2 Zn1 Zn4 44.14(7) . .
O2 Zn1 O3 92.27(10) . .
O2 Zn1 O10 86.35(9) . .
O2 Zn1 Zn2 108.44(7) . .
O2 Zn1 O1 83.12(9) . .
Zn2 Zn1 Zn4 87.925(15) . .
O1 Zn1 Zn4 45.83(6) . .
O1 Zn1 Zn2 45.70(6) . .
O21 Zn1 Zn4 81.81(7) . .
O21 Zn1 O3 172.66(10) . .
O21 Zn1 O10 93.68(10) . .
O21 Zn1 O2 94.96(10) . .
O21 Zn1 Zn2 133.63(8) . .
O21 Zn1 O1 101.29(10) . .
C53 O24 Zn2 131.5(3) . 1_455
C53 O25 Zn3 122.7(3) . 1_455
O24 C53 C52 113.6(4) . .
O25 C53 C52 120.2(4) . .
O25 C53 O24 126.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn4 Zn3 2.9854(6) .
Zn4 O14 2.030(3) .
Zn4 O12 2.105(3) .
Zn4 O2 2.100(2) .
Zn4 O5 2.096(2) .
Zn4 O1 2.164(2) .
Zn4 O20 2.009(2) .
Zn4 Zn1 3.0117(6) .
Zn3 O4 2.053(3) .
Zn3 O15 1.995(3) .
Zn3 O6 2.109(3) .
Zn3 O5 2.145(3) .
Zn3 Zn2 2.9721(6) .
Zn3 O1 2.198(2) .
Zn3 O25 2.037(3) 1_655
S005 O10 1.451(3) .
S005 O11 1.436(3) .
S005 C2 1.774(4) .
S005 C34 1.768(4) .
S006 O13 1.438(3) .
S006 O12 1.451(3) .
S006 C24 1.767(4) .
S006 C32 1.776(4) .
S007 O9 1.425(3) .
S007 O8 1.454(3) .
S007 C6 1.755(4) .
S007 C12 1.764(4) .
S008 O7 1.434(3) .
S008 O6 1.451(3) .
S008 C22 1.759(4) .
S008 C14 1.778(4) .
O3 C1 1.296(5) .
O3 Zn2 2.090(3) .
O3 Zn1 2.140(3) .
O14 C59 1.247(4) .
O4 C13 1.314(5) .
O4 Zn2 2.110(2) .
O15 C59 1.280(5) .
O10 Zn1 2.112(3) .
O8 Zn2 2.097(3) .
O19 C71 1.255(5) .
O19 Zn2 2.017(3) 1_565
O16 H16 0.8200 .
O16 C67 1.362(4) .
O17 H17 0.8200 .
O17 C69 1.340(4) .
O18 C71 1.271(5) .
O18 Zn1 2.008(2) 1_565
O2 C33 1.302(4) .
O2 Zn1 2.061(2) .
O5 C23 1.320(5) .
N034 C79 1.134(7) .
C59 C60 1.480(5) .
C26 C21 1.394(6) .
C26 C25 1.384(6) .
C26 C27 1.542(6) .
C6 C1 1.430(5) .
C6 C5 1.395(6) .
C3 H3 0.9300 .
C3 C2 1.397(5) .
C3 C4 1.372(5) .
C77 C66 1.490(5) .
C77 C75 1.385(5) .
C77 C69 1.410(5) .
C12 C11 1.384(6) .
C12 C13 1.432(6) .
C24 C23 1.408(6) .
C24 C25 1.390(6) .
C72 H72 0.9300 .
C72 C73 1.364(6) .
C72 C70 1.403(5) .
C36 C31 1.400(6) .
C36 C35 1.389(5) .
C36 C37 1.512(5) .
C22 C21 1.396(6) .
C22 C23 1.424(6) .
C64 C66 1.394(5) .
C64 C62 1.383(5) .
C64 C65 1.512(5) .
C31 H31 0.9300 .
C31 C32 1.413(5) .
C1 C2 1.410(5) .
C21 H21 0.9300 .
C66 C67 1.383(5) .
C5 H5 0.9300 .
C5 C4 1.400(6) .
C62 C63 1.527(5) .
C62 C61 1.398(5) .
C33 C34 1.417(5) .
C33 C32 1.406(5) .
C34 C35 1.400(5) .
C25 H25 0.9300 .
C75 C73 1.425(6) .
C75 C76 1.511(6) .
C73 C74 1.502(6) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C39 C37 1.536(5) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C40 C37 1.536(6) .
C16 C11 1.400(6) .
C16 C15 1.385(6) .
C16 C17 1.543(7) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C78 C79 1.432(7) .
C27 C29 1.508(8) .
C27 C28 1.477(8) .
C27 C30 1.515(9) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C38 C37 1.511(5) .
C7 C10 1.542(7) .
C7 C8 1.537(6) .
C7 C9 1.548(7) .
C7 C4 1.547(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C11 H11 0.9300 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C60 C67 1.403(5) .
C60 C61 1.380(5) .
C70 C69 1.411(5) .
C70 C71 1.477(5) .
C13 C14 1.403(6) .
C35 H35 0.9300 .
C61 H61 0.9300 .
C14 C15 1.389(6) .
C15 H15 0.9300 .
C17 C18 1.539(9) .
C17 C20 1.494(10) .
C17 C19 1.457(9) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
Zn2 O19 2.017(3) 1_545
Zn2 O1 2.154(2) .
Zn2 Zn1 3.0042(6) .
Zn2 O24 2.030(3) 1_655
O1 Zn1 2.232(2) .
O20 C41 1.271(5) .
O22 H22 0.8200 .
O22 C42 1.360(4) .
O21 C41 1.265(5) .
O21 Zn1 2.037(2) .
C42 C49 1.415(5) .
C42 C43 1.404(6) .
C41 C43 1.463(5) .
C49 C48 1.406(6) .
C49 C50 1.486(5) .
C43 C44 1.393(5) .
C44 H44 0.9300 .
C44 C45 1.363(6) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C47 C48 1.493(6) .
C48 C45 1.407(6) .
C45 C46 1.513(6) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
O23 H23 0.8200 .
O23 C51 1.360(4) .
C51 C50 1.392(5) .
C51 C52 1.398(6) .
C50 C56 1.408(6) .
C55 C56 1.411(6) .
C55 C54 1.371(6) .
C55 C58 1.494(6) .
C56 C57 1.504(6) .
C52 C54 1.399(6) .
C52 C53 1.506(6) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C54 H54 0.9300 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
O26 C80 1.197(6) .
N2 C80 1.329(6) .
N2 C81 1.408(7) .
N2 C82 1.443(8) .
C80 H80 0.9300 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
Zn1 O18 2.008(2) 1_545
O24 Zn2 2.030(3) 1_455
O24 C53 1.284(5) .
O25 Zn3 2.037(3) 1_455
O25 C53 1.226(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.253 0.496 0.393 1164 247 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 3.297
-3 1 0 10.093
-1 1 0 4.422
0 1 0 3.383
4 -4 1 17.877
3 -3 1 13.376
2 -2 1 9.039
0 -1 1 3.488
1 -1 1 5.048
-3 0 1 9.584
-1 0 1 3.811
0 0 1 2.972
1 0 1 4.992
3 0 1 11.118
-1 1 1 5.600
3 1 1 12.339
-1 2 1 8.449
-1 3 1 11.627
1 -5 2 15.934
4 -5 2 20.423
3 -4 2 15.982
4 -4 2 18.314
5 -4 2 20.987
1 -3 2 10.176
3 -3 2 14.047
1 -1 2 7.015
0 0 2 5.951
-2 1 2 8.986
-1 2 2 10.468
4 -5 3 21.064
1 -4 3 13.557
3 -4 3 16.859
4 -4 3 19.243
5 -4 3 21.951
0 -3 3 10.518
-1 -1 3 8.067
4 -5 4 22.134
