#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214663.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_7214663
loop_
_publ_author_name
'Earl, Lyndsey D.'
'Patrick, Brian O.'
'Wolf, Michael O.'
_publ_section_title
;
 Synthesis, structure, and luminescent properties of
 oligothiophene-containing metal--organic frameworks
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5801
_journal_paper_doi               10.1039/c2ce25529d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C201 H257 N15 O32 S12 Zn6'
_chemical_formula_weight         4172.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.737(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.138(2)
_cell_length_b                   39.627(2)
_cell_length_c                   22.721(2)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.22
_cell_volume                     23843(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16035
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.72
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1385
_refine_ls_number_reflns         16035
_refine_ls_number_restraints     1977
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                10893
_reflns_number_total             16035
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce25529d.txt
_cod_data_source_block           5
_cod_original_cell_volume        23844(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.57469(19) 0.01076(12) 0.9584(3) 0.0324(12) Uani 1 1 d U . .
C2 C 0.6213(2) 0.03182(12) 1.0001(3) 0.0393(13) Uani 1 1 d DU A .
C3 C 0.6596(3) 0.02768(15) 1.0641(3) 0.077(2) Uani 1 1 d DU A .
H3 H 0.6615 0.0099 1.0921 0.093 Uiso 1 1 calc R . .
C4 C 0.6982(2) 0.05299(16) 1.0868(3) 0.088(3) Uani 1 1 d DU . .
C5 C 0.68586(19) 0.07620(12) 1.0365(3) 0.0413(14) Uani 1 1 d DU A .
C6 C 0.71151(18) 0.10787(12) 1.0411(3) 0.0388(13) Uani 1 1 d U . .
C7 C 0.72829(18) 0.12049(13) 1.0003(3) 0.0400(13) Uani 1 1 d U A .
C8 C 0.74831(18) 0.15345(12) 1.0220(3) 0.0371(13) Uani 1 1 d U . .
H8 H 0.7614 0.1660 1.0005 0.045 Uiso 1 1 calc R A .
C9 C 0.74662(18) 0.16503(12) 1.0769(3) 0.0351(13) Uani 1 1 d U A .
C10 C 0.76238(18) 0.19785(12) 1.1132(3) 0.0369(13) Uani 1 1 d U . .
C11 C 0.3995(2) -0.01516(13) 0.8155(3) 0.0360(13) Uani 1 1 d U . .
C12 C 0.35893(18) 0.00999(11) 0.7960(3) 0.0339(12) Uani 1 1 d U . .
C13 C 0.3082(2) 0.00528(13) 0.7593(3) 0.0500(15) Uani 1 1 d U . .
H13 H 0.2934 -0.0155 0.7405 0.060 Uiso 1 1 calc R . .
C14 C 0.27936(19) 0.03485(13) 0.7516(3) 0.0526(16) Uani 1 1 d U . .
C15 C 0.31059(18) 0.06207(12) 0.7826(3) 0.0400(13) Uani 1 1 d U . .
C16 C 0.29754(17) 0.09696(12) 0.7863(3) 0.0370(13) Uani 1 1 d U B .
C17 C 0.27809(19) 0.10996(13) 0.8234(3) 0.0454(14) Uani 1 1 d U . .
C18 C 0.27316(18) 0.14577(12) 0.8164(3) 0.0402(14) Uani 1 1 d U B .
H18 H 0.2603 0.1588 0.8377 0.048 Uiso 1 1 calc R . .
C19 C 0.28885(17) 0.15893(12) 0.7761(3) 0.0351(13) Uani 1 1 d U . .
C20 C 0.78759(17) 0.30594(13) 1.2546(3) 0.0356(13) Uani 1 1 d U . .
C21 C 0.69397(19) 0.27482(12) 1.0890(3) 0.0366(13) Uani 1 1 d U . .
C22 C 0.64509(17) 0.28681(12) 1.0306(3) 0.0367(13) Uani 1 1 d U . .
C23 C 0.63560(17) 0.30085(12) 0.9696(3) 0.0400(14) Uani 1 1 d U . .
H23 H 0.6605 0.3048 0.9596 0.048 Uiso 1 1 calc R . .
C24 C 0.58386(19) 0.30874(12) 0.9235(3) 0.0406(14) Uani 1 1 d U . .
C25 C 0.55540(18) 0.29976(12) 0.9506(3) 0.0374(13) Uani 1 1 d U . .
C26 C 0.49981(17) 0.30082(12) 0.9181(3) 0.0346(12) Uani 1 1 d U C .
C27 C 0.4716(2) 0.31401(14) 0.9427(3) 0.0444(14) Uani 1 1 d U . .
C28 C 0.41977(18) 0.30660(13) 0.8991(3) 0.0402(13) Uani 1 1 d U C .
H28 H 0.3953 0.3137 0.9080 0.048 Uiso 1 1 calc R . .
C29 C 0.40925(17) 0.28776(12) 0.8423(3) 0.0337(12) Uani 1 1 d U . .
C30 C 0.85972(18) 0.22536(12) 1.2866(3) 0.0345(13) Uani 1 1 d U . .
C31 C 0.50439(17) -0.06221(11) 1.0248(3) 0.0289(12) Uani 1 1 d U . .
H31 H 0.5267 -0.0447 1.0492 0.035 Uiso 1 1 calc R . .
C32 C 0.45336(19) -0.09008(12) 0.9239(3) 0.0415(14) Uani 1 1 d U . .
H32 H 0.4390 -0.0918 0.8763 0.050 Uiso 1 1 calc R . .
C33 C 0.49324(17) -0.08528(12) 1.0610(3) 0.0312(12) Uani 1 1 d U . .
H33 H 0.5075 -0.0828 1.1084 0.037 Uiso 1 1 calc R . .
C34 C 0.4415(2) -0.11410(13) 0.9555(3) 0.0472(15) Uani 1 1 d U . .
H34 H 0.4206 -0.1320 0.9300 0.057 Uiso 1 1 calc R . .
C35 C 0.46094(17) -0.11187(11) 1.0264(3) 0.0307(12) Uani 1 1 d U . .
C36 C 0.44651(17) -0.13482(12) 1.0625(3) 0.0355(13) Uani 1 1 d U . .
H36 H 0.4586 -0.1305 1.1089 0.043 Uiso 1 1 calc R . .
C37 C 0.41705(17) -0.16175(12) 1.0336(3) 0.0363(13) Uani 1 1 d U . .
H37 H 0.4099 -0.1684 0.9901 0.044 Uiso 1 1 calc R . .
C38 C 0.39505(18) -0.18164(12) 1.0661(3) 0.0378(13) Uani 1 1 d U . .
C39 C 0.4064(2) -0.17667(15) 1.1330(3) 0.0595(18) Uani 1 1 d U . .
H39 H 0.4319 -0.1617 1.1620 0.071 Uiso 1 1 calc R . .
C40 C 0.35862(17) -0.20583(12) 1.0274(3) 0.0347(12) Uani 1 1 d U . .
H40 H 0.3510 -0.2112 0.9831 0.042 Uiso 1 1 calc R . .
C41 C 0.8802(2) 0.30625(15) 1.1568(3) 0.0586(18) Uani 1 1 d U . .
H41 H 0.8882 0.3101 1.2019 0.070 Uiso 1 1 calc R . .
C42 C 0.83409(18) 0.27828(12) 1.0547(3) 0.0356(13) Uani 1 1 d U . .
H42 H 0.8095 0.2624 1.0275 0.043 Uiso 1 1 calc R . .
C43 C 0.6950(2) 0.22552(15) 1.2928(3) 0.0614(18) Uani 1 1 d U . .
H43 H 0.6983 0.2487 1.3009 0.074 Uiso 1 1 calc R . .
C44 C 0.7100(3) 0.17931(16) 1.2482(4) 0.075(2) Uani 1 1 d U . .
H44 H 0.7247 0.1694 1.2260 0.090 Uiso 1 1 calc R . .
C45 C 0.6701(2) 0.20734(15) 1.3164(4) 0.0676(19) Uani 1 1 d U . .
H45 H 0.6589 0.2178 1.3426 0.081 Uiso 1 1 calc R . .
C46 C 0.6837(3) 0.15856(16) 1.2689(4) 0.072(2) Uani 1 1 d U . .
H46 H 0.6812 0.1354 1.2607 0.087 Uiso 1 1 calc R . .
C47 C 0.6615(2) 0.17343(15) 1.3016(3) 0.0567(16) Uani 1 1 d U . .
C48 C 0.6326(2) 0.15342(15) 1.3236(3) 0.0634(18) Uani 1 1 d U . .
H48 H 0.6240 0.1640 1.3526 0.076 Uiso 1 1 calc R . .
C49 C 0.6180(2) 0.12258(15) 1.3065(3) 0.0579(17) Uani 1 1 d U . .
H49 H 0.6272 0.1118 1.2784 0.070 Uiso 1 1 calc R . .
C50 C 0.5878(2) 0.10272(13) 1.3276(3) 0.0450(14) Uani 1 1 d U . .
C51 C 0.57518(18) 0.07015(13) 1.3044(3) 0.0389(13) Uani 1 1 d U . .
H51 H 0.5841 0.0612 1.2744 0.047 Uiso 1 1 calc R . .
C52 C 0.5742(2) 0.11463(14) 1.3726(3) 0.0576(17) Uani 1 1 d U . .
H52 H 0.5823 0.1365 1.3897 0.069 Uiso 1 1 calc R . .
C53 C 0.54902(17) -0.05085(12) 0.8260(3) 0.0326(12) Uani 1 1 d U . .
H53 H 0.5407 -0.0288 0.8099 0.039 Uiso 1 1 calc R . .
C54 C 0.5487(2) -0.09380(13) 0.8918(3) 0.0503(16) Uani 1 1 d U . .
H54 H 0.5402 -0.1021 0.9227 0.060 Uiso 1 1 calc R . .
C55 C 0.7537(3) 0.0479(3) 1.1469(5) 0.068(4) Uani 0.577(8) 1 d PDU A 1
H55A H 0.7699 0.0699 1.1585 0.081 Uiso 0.577(8) 1 calc PR A 1
H55B H 0.7531 0.0401 1.1869 0.081 Uiso 0.577(8) 1 calc PR A 1
C56 C 0.7875(3) 0.0237(3) 1.1361(7) 0.089(6) Uani 0.577(8) 1 d PDU A 1
H56A H 0.7716 0.0016 1.1246 0.107 Uiso 0.577(8) 1 calc PR A 1
H56B H 0.7887 0.0315 1.0965 0.107 Uiso 0.577(8) 1 calc PR A 1
C57 C 0.8417(3) 0.0198(4) 1.1975(6) 0.098(5) Uani 0.577(8) 1 d PDU A 1
H57A H 0.8421 0.0029 1.2286 0.118 Uiso 0.577(8) 1 calc PR A 1
H57B H 0.8524 0.0410 1.2225 0.118 Uiso 0.577(8) 1 calc PR A 1
C58 C 0.8802(6) 0.0097(8) 1.1778(10) 0.258(12) Uani 0.577(8) 1 d PDU A 1
H58A H 0.8824 0.0277 1.1505 0.310 Uiso 0.577(8) 1 calc PR A 1
H58B H 0.8681 -0.0104 1.1490 0.310 Uiso 0.577(8) 1 calc PR A 1
C59 C 0.9334(6) 0.0026(8) 1.2409(13) 0.313(15) Uani 0.577(8) 1 d PDU A 1
H59A H 0.9567 0.0192 1.2418 0.376 Uiso 0.577(8) 1 calc PR A 1
H59B H 0.9326 0.0054 1.2827 0.376 Uiso 0.577(8) 1 calc PR A 1
C60 C 0.9536(11) -0.0329(8) 1.241(2) 0.43(2) Uani 0.577(8) 1 d PDU A 1
H60A H 0.9874 -0.0351 1.2805 0.643 Uiso 0.577(8) 1 calc PR A 1
H60B H 0.9536 -0.0363 1.1995 0.643 Uiso 0.577(8) 1 calc PR A 1
H60C H 0.9323 -0.0495 1.2442 0.643 Uiso 0.577(8) 1 calc PR A 1
C61 C 0.7272(2) 0.10244(14) 0.9424(3) 0.0500(15) Uani 1 1 d U . .
H61A H 0.7014 0.1126 0.8991 0.060 Uiso 1 1 calc R A .
H61B H 0.7175 0.0792 0.9425 0.060 Uiso 1 1 calc R . .
C62 C 0.7769(2) 0.10284(15) 0.9451(3) 0.0566(16) Uani 1 1 d U A .
H62A H 0.7723 0.0917 0.9041 0.068 Uiso 1 1 calc R . .
H62B H 0.7864 0.1261 0.9441 0.068 Uiso 1 1 calc R . .
C63 C 0.8195(2) 0.08573(16) 1.0083(4) 0.0676(19) Uani 1 1 d U . .
H63A H 0.8126 0.0617 1.0057 0.081 Uiso 1 1 calc R A .
H63B H 0.8211 0.0945 1.0492 0.081 Uiso 1 1 calc R . .
C64 C 0.8702(3) 0.0910(2) 1.0152(5) 0.112(3) Uani 1 1 d U A .
H64A H 0.8768 0.1150 1.0168 0.135 Uiso 1 1 calc R . .
H64B H 0.8688 0.0818 0.9747 0.135 Uiso 1 1 calc R . .
C65 C 0.9143(3) 0.0741(3) 1.0806(6) 0.163(5) Uani 1 1 d U . .
H65A H 0.9077 0.0501 1.0790 0.196 Uiso 1 1 calc R A .
H65B H 0.9156 0.0832 1.1212 0.196 Uiso 1 1 calc R . .
C66 C 0.9664(4) 0.0795(4) 1.0881(9) 0.281(10) Uani 1 1 d U A .
H66A H 0.9922 0.0687 1.1295 0.422 Uiso 1 1 calc R . .
H66B H 0.9734 0.1032 1.0905 0.422 Uiso 1 1 calc R . .
H66C H 0.9657 0.0700 1.0488 0.422 Uiso 1 1 calc R . .
C67 C 0.2219(2) 0.03635(17) 0.7111(5) 0.091(3) Uani 1 1 d U . .
H67A H 0.2113 0.0596 0.6980 0.109 Uiso 1 1 calc R . .
H67B H 0.2100 0.0290 0.7409 0.109 Uiso 1 1 calc R . .
C68 C 0.1971(2) 0.0144(2) 0.6458(4) 0.102(3) Uani 1 1 d U . .
H68A H 0.2072 0.0226 0.6146 0.122 Uiso 1 1 calc R . .
H68B H 0.2093 -0.0086 0.6585 0.122 Uiso 1 1 calc R . .
C69 C 0.1400(3) 0.0142(3) 0.6082(5) 0.132(4) Uani 1 1 d U . .
H69A H 0.1270 0.0364 0.5890 0.159 Uiso 1 1 calc R . .
H69B H 0.1295 0.0089 0.6404 0.159 Uiso 1 1 calc R . .
C70 C 0.1176(4) -0.0133(4) 0.5471(6) 0.194(6) Uani 1 1 d U . .
H70A H 0.1239 -0.0064 0.5113 0.232 Uiso 1 1 calc R . .
H70B H 0.1333 -0.0350 0.5649 0.232 Uiso 1 1 calc R . .
C71 C 0.0606(5) -0.0155(5) 0.5175(9) 0.260(8) Uani 1 1 d U . .
H71A H 0.0448 0.0063 0.5002 0.311 Uiso 1 1 calc R . .
H71B H 0.0541 -0.0229 0.5528 0.311 Uiso 1 1 calc R . .
C72 C 0.0393(7) -0.0424(6) 0.4559(10) 0.368(14) Uani 1 1 d U . .
H72A H 0.0034 -0.0443 0.4346 0.551 Uiso 1 1 calc R . .
H72B H 0.0548 -0.0639 0.4741 0.551 Uiso 1 1 calc R . .
H72C H 0.0469 -0.0350 0.4222 0.551 Uiso 1 1 calc R . .
C73 C 0.2696(7) 0.0897(5) 0.8783(5) 0.055(4) Uani 0.619(7) 1 d PDU B 1
H73A H 0.2336 0.0889 0.8607 0.066 Uiso 0.619(7) 1 calc PR B 1
H73B H 0.2812 0.0667 0.8817 0.066 Uiso 0.619(7) 1 calc PR B 1
C74 C 0.2967(4) 0.1053(2) 0.9510(5) 0.083(4) Uani 0.619(7) 1 d PDU B 1
H74A H 0.3329 0.1037 0.9712 0.099 Uiso 0.619(7) 1 calc PR B 1
H74B H 0.2879 0.1290 0.9475 0.099 Uiso 0.619(7) 1 calc PR B 1
C75 C 0.2828(5) 0.0877(2) 0.9989(5) 0.095(4) Uani 0.619(7) 1 d PDU B 1
H75A H 0.2956 0.1011 1.0406 0.114 Uiso 0.619(7) 1 calc PR B 1
H75B H 0.2464 0.0868 0.9760 0.114 Uiso 0.619(7) 1 calc PR B 1
C76 C 0.3039(6) 0.0521(3) 1.0187(7) 0.086(6) Uani 0.619(7) 1 d PDU B 1
H76A H 0.3402 0.0527 1.0397 0.103 Uiso 0.619(7) 1 calc PR B 1
H76B H 0.2896 0.0382 0.9776 0.103 Uiso 0.619(7) 1 calc PR B 1
C77 C 0.2911(4) 0.0366(3) 1.0705(6) 0.079(4) Uani 0.619(7) 1 d PDU B 1
H77A H 0.3062 0.0502 1.1122 0.095 Uiso 0.619(7) 1 calc PR B 1
H77B H 0.2548 0.0367 1.0500 0.095 Uiso 0.619(7) 1 calc PR B 1
C78 C 0.3110(6) 0.0003(3) 1.0891(7) 0.068(4) Uani 0.619(7) 1 d PDU B 1
H78A H 0.3025 -0.0089 1.1208 0.102 Uiso 0.619(7) 1 calc PR B 1
H78B H 0.3470 0.0003 1.1103 0.102 Uiso 0.619(7) 1 calc PR B 1
H78C H 0.2958 -0.0132 1.0479 0.102 Uiso 0.619(7) 1 calc PR B 1
C79 C 0.56409(19) 0.32487(14) 0.8535(3) 0.0487(15) Uani 1 1 d U . .
H79A H 0.5444 0.3083 0.8179 0.058 Uiso 1 1 calc R . .
H79B H 0.5416 0.3432 0.8479 0.058 Uiso 1 1 calc R . .
C80 C 0.60470(19) 0.33846(13) 0.8427(3) 0.0453(14) Uani 1 1 d U . .
H80A H 0.6248 0.3197 0.8429 0.054 Uiso 1 1 calc R . .
H80B H 0.6268 0.3530 0.8813 0.054 Uiso 1 1 calc R . .
C81 C 0.5848(2) 0.35823(14) 0.7757(3) 0.0506(16) Uani 1 1 d U . .
H81A H 0.5599 0.3446 0.7373 0.061 Uiso 1 1 calc R . .
H81B H 0.5680 0.3785 0.7776 0.061 Uiso 1 1 calc R . .
C82 C 0.6260(2) 0.36815(16) 0.7625(3) 0.0646(18) Uani 1 1 d U . .
H82A H 0.6508 0.3818 0.8010 0.078 Uiso 1 1 calc R . .
H82B H 0.6429 0.3479 0.7610 0.078 Uiso 1 1 calc R . .
C83 C 0.6070(3) 0.38769(19) 0.6960(4) 0.083(2) Uani 1 1 d U . .
H83A H 0.5956 0.4098 0.7003 0.100 Uiso 1 1 calc R . .
H83B H 0.5784 0.3759 0.6582 0.100 Uiso 1 1 calc R . .
C84 C 0.6495(3) 0.3917(2) 0.6793(4) 0.135(4) Uani 1 1 d U . .
H84A H 0.6794 0.4006 0.7191 0.203 Uiso 1 1 calc R . .
H84B H 0.6383 0.4069 0.6411 0.203 Uiso 1 1 calc R . .
H84C H 0.6569 0.3701 0.6676 0.203 Uiso 1 1 calc R . .
C85 C 0.492(2) 0.3355(5) 1.0045(15) 0.067(2) Uani 0.525(6) 1 d PDU C 1
H85A H 0.4748 0.3572 0.9909 0.080 Uiso 0.525(6) 1 calc PR C 1
H85B H 0.5273 0.3393 1.0233 0.080 Uiso 0.525(6) 1 calc PR C 1
C86 C 0.4849(5) 0.3204(3) 1.0623(6) 0.088(5) Uani 0.525(6) 1 d PDU C 1
H86A H 0.5069 0.3009 1.0806 0.106 Uiso 0.525(6) 1 calc PR C 1
H86B H 0.4505 0.3121 1.0400 0.106 Uiso 0.525(6) 1 calc PR C 1
C87 C 0.4946(6) 0.3422(4) 1.1258(6) 0.123(6) Uani 0.525(6) 1 d PDU C 1
H87A H 0.5272 0.3529 1.1442 0.148 Uiso 0.525(6) 1 calc PR C 1
H87B H 0.4696 0.3601 1.1076 0.148 Uiso 0.525(6) 1 calc PR C 1
C88 C 0.4943(8) 0.3266(4) 1.1884(7) 0.126(6) Uani 0.525(6) 1 d PDU C 1
H88A H 0.5211 0.3100 1.2086 0.152 Uiso 0.525(6) 1 calc PR C 1
H88B H 0.4628 0.3143 1.1695 0.152 Uiso 0.525(6) 1 calc PR C 1
C89 C 0.5000 0.3483(5) 1.2500 0.266(12) Uani 0.525(6) 2 d SPDU C 1
H89C H 0.4815 0.3691 1.2302 0.320 Uiso 0.525(6) 1 calc PR C 1
H89D H 0.4825 0.3363 1.2685 0.320 Uiso 0.525(6) 1 calc PR C 1
C90 C 0.5529(7) 0.3584(17) 1.313(2) 0.67(4) Uani 0.525(6) 1 d PDU C 1
H90D H 0.5486 0.3735 1.3426 1.010 Uiso 0.525(6) 1 calc PR C 1
H90E H 0.5721 0.3694 1.2966 1.010 Uiso 0.525(6) 1 calc PR C 1
H90F H 0.5704 0.3385 1.3384 1.010 Uiso 0.525(6) 1 calc PR C 1
C91 C 0.4704(4) 0.2068(2) 0.9680(4) 0.133(4) Uani 1 1 d U . .
H91A H 0.4789 0.2234 0.9449 0.200 Uiso 1 1 calc R . .
H91B H 0.5007 0.1976 1.0065 0.200 Uiso 1 1 calc R . .
H91C H 0.4508 0.2173 0.9844 0.200 Uiso 1 1 calc R . .
N5 N 0.4406(2) 0.17952(13) 0.9191(3) 0.0670(15) Uani 1 1 d U . .
C92 C 0.4341(2) 0.18182(17) 0.8529(3) 0.0670(19) Uani 1 1 d U . .
H92A H 0.4171 0.1620 0.8267 0.101 Uiso 1 1 calc R . .
H92B H 0.4665 0.1837 0.8576 0.101 Uiso 1 1 calc R . .
H92C H 0.4142 0.2014 0.8295 0.101 Uiso 1 1 calc R . .
C93 C 0.4240(3) 0.15393(18) 0.9381(4) 0.0686(19) Uani 1 1 d U . .
H93 H 0.4086 0.1365 0.9062 0.082 Uiso 1 1 calc R . .
O13 O 0.4267(2) 0.15063(13) 0.9937(3) 0.1015(17) Uani 1 1 d U . .
C94 C 0.5452(4) 0.2381(2) 0.2048(6) 0.152(5) Uani 1 1 d U . .
H94A H 0.5205 0.2326 0.2163 0.228 Uiso 1 1 calc R . .
H94B H 0.5354 0.2584 0.1779 0.228 Uiso 1 1 calc R . .
H94C H 0.5775 0.2413 0.2465 0.228 Uiso 1 1 calc R . .
C95 C 0.5231(4) 0.1783(2) 0.1548(5) 0.149(4) Uani 1 1 d U . .
H95A H 0.5009 0.1800 0.1721 0.223 Uiso 1 1 calc R . .
H95B H 0.5476 0.1610 0.1795 0.223 Uiso 1 1 calc R . .
H95C H 0.5038 0.1729 0.1064 0.223 Uiso 1 1 calc R . .
C96 C 0.5810(4) 0.2138(2) 0.1427(4) 0.103(3) Uani 1 1 d U . .
H96 H 0.5981 0.2342 0.1511 0.124 Uiso 1 1 calc R . .
C97 C 0.1592(3) 0.1400(2) 0.6494(4) 0.100(3) Uani 1 1 d U . .
H97A H 0.1749 0.1585 0.6405 0.150 Uiso 1 1 calc R . .
H97B H 0.1299 0.1329 0.6068 0.150 Uiso 1 1 calc R . .
H97C H 0.1827 0.1216 0.6692 0.150 Uiso 1 1 calc R . .
C98 C 0.1308(4) 0.1247(3) 0.7335(6) 0.167(5) Uani 1 1 d U . .
H98A H 0.1298 0.1027 0.7151 0.251 Uiso 1 1 calc R . .
H98B H 0.0983 0.1300 0.7263 0.251 Uiso 1 1 calc R . .
H98C H 0.1557 0.1250 0.7821 0.251 Uiso 1 1 calc R . .
C99 C 0.1479(3) 0.1832(3) 0.7146(5) 0.107(3) Uani 1 1 d U . .
H99 H 0.1586 0.1986 0.6941 0.128 Uiso 1 1 calc R . .
C103 C 0.4661(4) 0.0612(3) 0.7433(9) 0.038(5) Uani 0.50 1 d PDU . .
H10A H 0.4459 0.0803 0.7399 0.056 Uiso 0.50 1 calc PR . .
H10B H 0.4719 0.0472 0.7813 0.056 Uiso 0.50 1 calc PR . .
H10C H 0.4488 0.0484 0.7011 0.056 Uiso 0.50 1 calc PR . .
C104 C 0.5235(4) 0.1054(3) 0.7595(5) 0.043(3) Uani 0.50 1 d PDU . .
H104 H 0.5544 0.1117 0.7660 0.052 Uiso 0.50 1 calc PR . .
C105 C 0.5486(6) 0.0466(3) 0.7624(9) 0.041(4) Uani 0.50 1 d PDU . .
H10D H 0.5784 0.0568 0.7679 0.062 Uiso 0.50 1 calc PR . .
H10E H 0.5331 0.0324 0.7221 0.062 Uiso 0.50 1 calc PR . .
H10F H 0.5575 0.0332 0.8025 0.062 Uiso 0.50 1 calc PR . .
N1 N 0.48431(13) -0.06413(9) 0.9566(2) 0.0258(9) Uani 1 1 d U . .
N2 N 0.84341(14) 0.28419(10) 1.1175(2) 0.0338(10) Uani 1 1 d U . .
N3 N 0.71478(15) 0.21223(11) 1.2589(2) 0.0411(11) Uani 1 1 d U A .
N4 N 0.53517(14) -0.06220(9) 0.8687(2) 0.0298(10) Uani 1 1 d U . .
N6 N 0.5487(3) 0.21054(18) 0.1647(4) 0.101(2) Uani 1 1 d U . .
N7 N 0.1445(2) 0.15060(19) 0.6970(4) 0.094(2) Uani 1 1 d U . .
O1 O 0.54933(12) 0.01468(8) 0.8946(2) 0.0390(9) Uani 1 1 d U . .
O2 O 0.56413(13) -0.00963(8) 0.99058(19) 0.0422(9) Uani 1 1 d U . .
O3 O 0.78592(12) 0.21778(8) 1.09740(17) 0.0378(9) Uani 1 1 d U A .
O4 O 0.75051(12) 0.20322(8) 1.15752(18) 0.0381(9) Uani 1 1 d U A .
O5 O 0.44425(12) -0.00283(7) 0.85170(18) 0.0363(9) Uani 1 1 d U . .
O6 O 0.38901(13) -0.04475(9) 0.79771(19) 0.0451(9) Uani 1 1 d U . .
O7 O 0.80558(12) 0.30038(8) 1.21709(18) 0.0396(9) Uani 1 1 d U . .
O8 O 0.76755(12) 0.28423(8) 1.27326(18) 0.0426(9) Uani 1 1 d U A .
O9 O 0.73196(12) 0.27769(8) 1.08359(18) 0.0422(9) Uani 1 1 d U . .
O10 O 0.69364(12) 0.26239(8) 1.13973(18) 0.0407(9) Uani 1 1 d U A .
O11 O 0.85981(11) 0.23923(8) 1.23665(17) 0.0359(8) Uani 1 1 d U . .
O12 O 0.82266(12) 0.22176(9) 1.29424(17) 0.0403(9) Uani 1 1 d U A .
O14 O 0.1372(3) 0.1941(2) 0.7578(5) 0.169(3) Uani 1 1 d U . .
O15 O 0.5899(2) 0.19105(15) 0.1114(3) 0.115(2) Uani 1 1 d U . .
S1 S 0.63047(5) 0.06610(3) 0.96213(7) 0.0373(3) Uani 1 1 d DU . .
S2 S 0.71906(5) 0.13629(3) 1.10323(7) 0.0403(4) Uani 1 1 d U A .
S3 S 0.37336(5) 0.05117(3) 0.82121(7) 0.0368(3) Uani 1 1 d U . .
S4 S 0.31088(5) 0.12807(3) 0.74543(7) 0.0349(3) Uani 1 1 d U B .
S5 S 0.59099(5) 0.28196(3) 1.03168(7) 0.0392(3) Uani 1 1 d U . .
S6 S 0.46290(4) 0.27906(3) 0.84198(7) 0.0334(3) Uani 1 1 d U C .
Zn1 Zn 0.50362(2) -0.030389(12) 0.90658(3) 0.02616(16) Uani 1 1 d U . .
Zn2 Zn 0.752335(19) 0.238737(14) 1.22454(3) 0.03117(17) Uani 1 1 d U . .
Zn3 Zn 0.803071(19) 0.262179(13) 1.15207(3) 0.02997(17) Uani 1 1 d U A .
C73B C 0.2591(8) 0.0897(8) 0.8526(10) 0.056(6) Uani 0.381(7) 1 d PDU B 2
H73C H 0.2433 0.0703 0.8228 0.068 Uiso 0.381(7) 1 calc PR B 2
H73D H 0.2331 0.1019 0.8550 0.068 Uiso 0.381(7) 1 calc PR B 2
C74B C 0.2987(6) 0.0771(3) 0.9255(8) 0.051(4) Uani 0.381(7) 1 d PDU B 2
H74C H 0.3264 0.0667 0.9243 0.061 Uiso 0.381(7) 1 calc PR B 2
H74D H 0.3120 0.0962 0.9567 0.061 Uiso 0.381(7) 1 calc PR B 2
C75B C 0.2769(5) 0.0516(4) 0.9536(7) 0.060(5) Uani 0.381(7) 1 d PDU B 2
H75C H 0.2478 0.0615 0.9519 0.072 Uiso 0.381(7) 1 calc PR B 2
H75D H 0.2654 0.0319 0.9238 0.072 Uiso 0.381(7) 1 calc PR B 2
C76B C 0.3147(7) 0.0404(5) 1.0276(7) 0.058(5) Uani 0.381(7) 1 d PDU B 2
H76C H 0.3214 0.0592 1.0587 0.070 Uiso 0.381(7) 1 calc PR B 2
H76D H 0.3462 0.0343 1.0313 0.070 Uiso 0.381(7) 1 calc PR B 2
C77B C 0.2956(7) 0.0103(4) 1.0500(8) 0.062(5) Uani 0.381(7) 1 d PDU B 2
H77C H 0.2630 0.0159 1.0434 0.074 Uiso 0.381(7) 1 calc PR B 2
H77D H 0.2909 -0.0089 1.0206 0.074 Uiso 0.381(7) 1 calc PR B 2
C78B C 0.3318(8) 0.0003(6) 1.1257(9) 0.068(7) Uani 0.381(7) 1 d PDU B 2
H78D H 0.3175 -0.0180 1.1375 0.101 Uiso 0.381(7) 1 calc PR B 2
H78E H 0.3372 0.0192 1.1551 0.101 Uiso 0.381(7) 1 calc PR B 2
H78F H 0.3635 -0.0067 1.1319 0.101 Uiso 0.381(7) 1 calc PR B 2
C85B C 0.494(2) 0.3343(5) 1.0121(16) 0.067(2) Uani 0.475(6) 1 d PDU C 2
H85C H 0.4742 0.3297 1.0331 0.080 Uiso 0.475(6) 1 calc PR C 2
H85D H 0.5284 0.3274 1.0443 0.080 Uiso 0.475(6) 1 calc PR C 2
C86B C 0.4923(10) 0.3724(4) 0.9972(8) 0.188(11) Uani 0.475(6) 1 d PDU C 2
H86C H 0.4576 0.3794 0.9655 0.225 Uiso 0.475(6) 1 calc PR C 2
H86D H 0.5114 0.3769 0.9754 0.225 Uiso 0.475(6) 1 calc PR C 2
C87B C 0.5149(11) 0.3931(4) 1.0652(9) 0.213(13) Uani 0.475(6) 1 d PDU C 2
H87C H 0.4957 0.3887 1.0870 0.255 Uiso 0.475(6) 1 calc PR C 2
H87D H 0.5495 0.3862 1.0969 0.255 Uiso 0.475(6) 1 calc PR C 2
C88B C 0.5136(17) 0.4314(4) 1.0509(11) 0.307(18) Uani 0.475(6) 1 d PDU C 2
H88C H 0.4793 0.4380 1.0162 0.369 Uiso 0.475(6) 1 calc PR C 2
H88D H 0.5349 0.4361 1.0326 0.369 Uiso 0.475(6) 1 calc PR C 2
C89B C 0.5318(17) 0.4523(7) 1.1173(13) 0.34(2) Uani 0.475(6) 1 d PDU C 2
H89A H 0.5624 0.4424 1.1551 0.405 Uiso 0.475(6) 1 calc PR C 2
H89B H 0.5063 0.4519 1.1295 0.405 Uiso 0.475(6) 1 calc PR C 2
C90B C 0.5424(19) 0.4895(7) 1.1069(18) 0.37(3) Uani 0.475(6) 1 d PDU C 2
H90A H 0.5473 0.5029 1.1451 0.560 Uiso 0.475(6) 1 calc PR C 2
H90B H 0.5143 0.4981 1.0647 0.560 Uiso 0.475(6) 1 calc PR C 2
H90C H 0.5723 0.4904 1.1046 0.560 Uiso 0.475(6) 1 calc PR C 2
N9 N 0.5133(3) 0.0727(3) 0.7547(8) 0.034(5) Uani 0.50 1 d PDU . .
O17 O 0.495(2) 0.12795(17) 0.756(3) 0.051(9) Uani 0.50 1 d PU . .
O20 O 0.6818(4) 0.0853(2) 1.2092(6) 0.104(4) Uani 0.50 1 d PU . .
C55B C 0.7293(5) 0.0599(3) 1.1681(8) 0.068(5) Uani 0.423(8) 1 d PDU A 2
H55C H 0.7452 0.0819 1.1793 0.081 Uiso 0.423(8) 1 calc PR A 2
H55D H 0.7085 0.0575 1.1880 0.081 Uiso 0.423(8) 1 calc PR A 2
C56B C 0.7685(5) 0.0310(4) 1.1908(7) 0.084(6) Uani 0.423(8) 1 d PDU A 2
H56C H 0.7509 0.0096 1.1761 0.101 Uiso 0.423(8) 1 calc PR A 2
H56D H 0.7896 0.0307 1.2409 0.101 Uiso 0.423(8) 1 calc PR A 2
C57B C 0.8026(6) 0.0349(5) 1.1600(11) 0.104(7) Uani 0.423(8) 1 d PDU A 2
H57C H 0.7868 0.0509 1.1219 0.124 Uiso 0.423(8) 1 calc PR A 2
H57D H 0.8348 0.0443 1.1952 0.124 Uiso 0.423(8) 1 calc PR A 2
C58B C 0.8120(8) 0.0015(7) 1.1337(11) 0.257(14) Uani 0.423(8) 1 d PDU A 2
H58C H 0.7900 -0.0157 1.1342 0.309 Uiso 0.423(8) 1 calc PR A 2
H58D H 0.8027 0.0045 1.0860 0.309 Uiso 0.423(8) 1 calc PR A 2
C59B C 0.8670(8) -0.0113(9) 1.176(2) 0.225(14) Uani 0.423(8) 1 d PDU A 2
H59C H 0.8794 -0.0088 1.2251 0.270 Uiso 0.423(8) 1 calc PR A 2
H59D H 0.8878 0.0026 1.1659 0.270 Uiso 0.423(8) 1 calc PR A 2
C60B C 0.8726(14) -0.0488(10) 1.161(3) 0.44(3) Uani 0.423(8) 1 d PDU A 2
H60D H 0.9077 -0.0546 1.1846 0.653 Uiso 0.423(8) 1 calc PR A 2
H60E H 0.8574 -0.0520 1.1123 0.653 Uiso 0.423(8) 1 calc PR A 2
H60F H 0.8560 -0.0631 1.1775 0.653 Uiso 0.423(8) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 C1 O2 124.4(5) . .
O1 C1 C2 118.5(4) . .
O2 C1 C2 117.1(5) . .
O1 C1 Zn1 70.7(3) . .
O2 C1 Zn1 53.8(2) . .
C2 C1 Zn1 170.4(4) . .
C3 C2 C1 129.8(5) . .
C3 C2 S1 111.1(4) . .
C1 C2 S1 119.0(4) . .
C2 C3 C4 114.2(5) . .
C5 C4 C3 111.0(5) . .
C5 C4 C55 121.2(7) . .
C3 C4 C55 124.1(7) . .
C5 C4 C55B 126.2(7) . .
C3 C4 C55B 114.9(7) . .
C55 C4 C55B 44.4(6) . .
C4 C5 C6 128.3(5) . .
C4 C5 S1 111.4(4) . .
C6 C5 S1 120.1(4) . .
C7 C6 C5 130.5(5) . .
C7 C6 S2 112.2(4) . .
C5 C6 S2 117.1(4) . .
C6 C7 C8 110.6(5) . .
C6 C7 C61 125.7(5) . .
C8 C7 C61 123.7(5) . .
C9 C8 C7 114.2(4) . .
C8 C9 C10 130.4(5) . .
C8 C9 S2 111.4(4) . .
C10 C9 S2 118.1(4) . .
O3 C10 O4 125.8(5) . .
O3 C10 C9 117.9(5) . .
O4 C10 C9 116.3(4) . .
O6 C11 O5 125.9(4) . .
O6 C11 C12 120.4(5) . .
O5 C11 C12 113.8(4) . .
C13 C12 C11 128.7(5) . .
C13 C12 S3 110.7(4) . .
C11 C12 S3 120.6(4) . .
C12 C13 C14 114.6(5) . .
C15 C14 C13 110.6(5) . .
C15 C14 C67 124.7(5) . .
C13 C14 C67 124.6(5) . .
C14 C15 C16 129.2(4) . .
C14 C15 S3 111.8(4) . .
C16 C15 S3 119.0(4) . .
C17 C16 C15 128.3(5) . .
C17 C16 S4 111.9(4) . .
C15 C16 S4 119.7(4) . .
C73B C17 C16 121.6(15) . .
C73B C17 C18 126.4(15) . .
C16 C17 C18 111.2(5) . .
C73B C17 C73 16.5(11) . .
C16 C17 C73 126.4(8) . .
C18 C17 C73 121.7(8) . .
C19 C18 C17 113.8(5) . .
C18 C19 C20 129.5(5) . 8_455
C18 C19 S4 111.4(4) . .
C20 C19 S4 119.1(4) 8_455 .
O8 C20 O7 125.6(5) . .
O8 C20 C19 117.9(5) . 8_556
O7 C20 C19 116.5(5) . 8_556
O9 C21 O10 125.9(5) . .
O9 C21 C22 117.5(5) . .
O10 C21 C22 116.6(5) . .
C23 C22 C21 127.6(5) . .
C23 C22 S5 111.7(4) . .
C21 C22 S5 120.7(4) . .
C22 C23 C24 113.1(5) . .
C25 C24 C23 111.2(5) . .
C25 C24 C79 125.7(5) . .
C23 C24 C79 123.1(5) . .
C24 C25 C26 129.2(5) . .
C24 C25 S5 112.6(4) . .
C26 C25 S5 118.1(4) . .
C27 C26 C25 129.7(5) . .
C27 C26 S6 111.6(4) . .
C25 C26 S6 118.3(4) . .
C26 C27 C28 112.2(5) . .
C26 C27 C85 125(2) . .
C28 C27 C85 123(2) . .
C26 C27 C85B 125(2) . .
C28 C27 C85B 123(2) . .
C85 C27 C85B 4.5(14) . .
C29 C28 C27 113.1(5) . .
C28 C29 C30 128.3(5) . 8_455
C28 C29 S6 111.3(4) . .
C30 C29 S6 120.4(4) 8_455 .
O12 C30 O11 127.4(5) . .
O12 C30 C29 117.4(5) . 8_556
O11 C30 C29 115.3(5) . 8_556
N1 C31 C33 122.7(4) . .
N1 C32 C34 124.3(5) . .
C35 C33 C31 119.9(5) . .
C32 C34 C35 119.6(5) . .
C33 C35 C34 116.7(4) . .
C33 C35 C36 120.5(5) . .
C34 C35 C36 122.7(4) . .
C37 C36 C35 124.2(5) . .
C36 C37 C38 124.2(5) . .
C39 C38 C40 116.5(4) . .
C39 C38 C37 123.9(4) . .
C40 C38 C37 119.5(5) . .
C41 C39 C38 120.2(5) 3_445 .
C42 C40 C38 119.8(5) 3_445 .
N2 C41 C39 122.3(5) . 3
N2 C42 C40 123.5(4) . 3
N3 C43 C45 123.8(6) . .
N3 C44 C46 123.2(6) . .
C43 C45 C47 120.0(6) . .
C47 C46 C44 118.2(6) . .
C45 C47 C46 117.3(5) . .
C45 C47 C48 121.2(6) . .
C46 C47 C48 121.4(6) . .
C49 C48 C47 126.1(6) . .
C48 C49 C50 125.9(6) . .
C51 C50 C52 117.9(5) . .
C51 C50 C49 118.5(5) . .
C52 C50 C49 123.5(5) . .
C50 C51 C53 119.2(5) . 6_556
C54 C52 C50 119.1(5) 6_556 .
N4 C53 C51 123.4(4) . 6
N4 C54 C52 123.8(5) . 6
C56 C55 C4 118.6(7) . .
C57 C56 C55 115.9(9) . .
C56 C57 C58 114.6(11) . .
C57 C58 C59 113.4(12) . .
C60 C59 C58 114.1(12) . .
C7 C61 C62 114.3(5) . .
C63 C62 C61 113.6(5) . .
C62 C63 C64 112.5(6) . .
C63 C64 C65 112.9(8) . .
C64 C65 C66 113.0(11) . .
C14 C67 C68 113.3(6) . .
C69 C68 C67 113.0(7) . .
C68 C69 C70 109.7(8) . .
C71 C70 C69 107.1(11) . .
C70 C71 C72 105.9(15) . .
C74 C73 C17 114.3(10) . .
C75 C74 C73 112.5(7) . .
C76 C75 C74 113.2(7) . .
C75 C76 C77 110.5(9) . .
C78 C77 C76 110.8(8) . .
C80 C79 C24 114.2(4) . .
C79 C80 C81 114.3(4) . .
C82 C81 C80 112.9(4) . .
C83 C82 C81 113.6(5) . .
C82 C83 C84 110.8(6) . .
C27 C85 C86 114.0(13) . .
C85 C86 C87 121.4(9) . .
C88 C87 C86 122.3(11) . .
C87 C88 C89 123.1(10) . .
C90 C89 C88 121.8(11) . .
C93 N5 C92 122.7(6) . .
C93 N5 C91 121.3(6) . .
C92 N5 C91 115.9(6) . .
O13 C93 N5 126.6(7) . .
O15 C96 N6 124.5(8) . .
O14 C99 N7 123.1(11) . .
O17 C104 N9 125.1(19) . .
C31 N1 C32 116.7(4) . .
C31 N1 Zn1 121.0(3) . .
C32 N1 Zn1 122.2(3) . .
C42 N2 C41 117.5(4) . .
C42 N2 Zn3 121.5(3) . .
C41 N2 Zn3 121.0(4) . .
C44 N3 C43 117.2(5) . .
C44 N3 Zn2 118.6(4) . .
C43 N3 Zn2 124.2(4) . .
C53 N4 C54 116.6(4) . .
C53 N4 Zn1 120.7(3) . .
C54 N4 Zn1 122.2(3) . .
C96 N6 C95 119.0(8) . .
C96 N6 C94 118.3(8) . .
C95 N6 C94 122.3(9) . .
C99 N7 C97 119.7(8) . .
C99 N7 C98 119.5(9) . .
C97 N7 C98 120.4(8) . .
C1 O1 Zn1 79.9(3) . .
C1 O2 Zn1 96.5(3) . .
C10 O3 Zn3 111.8(3) . .
C10 O4 Zn2 143.5(3) . .
C11 O5 Zn1 123.0(3) . .
C20 O7 Zn3 137.7(3) . .
C20 O8 Zn2 115.9(3) . .
C21 O9 Zn3 127.2(3) . .
C21 O10 Zn2 127.3(3) . .
C30 O11 Zn3 129.6(3) . .
C30 O12 Zn2 123.1(3) . .
C5 S1 C2 92.1(3) . .
C9 S2 C6 91.5(3) . .
C12 S3 C15 92.3(2) . .
C19 S4 C16 91.7(2) . .
C22 S5 C25 91.3(3) . .
C29 S6 C26 91.9(2) . .
O5 Zn1 O2 118.63(14) . .
O5 Zn1 N1 105.52(14) . .
O2 Zn1 N1 98.18(15) . .
O5 Zn1 N4 125.78(15) . .
O2 Zn1 N4 103.44(15) . .
N1 Zn1 N4 100.23(14) . .
O5 Zn1 O1 85.94(12) . .
O2 Zn1 O1 59.16(13) . .
N1 Zn1 O1 157.26(15) . .
N4 Zn1 O1 88.07(13) . .
O5 Zn1 C1 104.21(15) . .
O2 Zn1 C1 29.78(15) . .
N1 Zn1 C1 127.96(17) . .
N4 Zn1 C1 95.64(15) . .
O1 Zn1 C1 29.41(13) . .
N3 Zn2 O12 97.66(16) . .
N3 Zn2 O8 105.55(17) . .
O12 Zn2 O8 91.28(14) . .
N3 Zn2 O4 97.75(16) . .
O12 Zn2 O4 87.08(14) . .
O8 Zn2 O4 156.64(14) . .
N3 Zn2 O10 100.96(16) . .
O12 Zn2 O10 161.11(14) . .
O8 Zn2 O10 86.78(14) . .
O4 Zn2 O10 87.32(14) . .
N3 Zn2 Zn3 165.30(14) . .
O12 Zn2 Zn3 82.28(10) . .
O8 Zn2 Zn3 89.14(10) . .
O4 Zn2 Zn3 67.54(9) . .
O10 Zn2 Zn3 78.90(10) . .
N2 Zn3 O11 98.91(15) . .
N2 Zn3 O9 103.01(15) . .
O11 Zn3 O9 158.01(14) . .
N2 Zn3 O3 98.80(15) . .
O11 Zn3 O3 90.50(13) . .
O9 Zn3 O3 87.93(14) . .
N2 Zn3 O7 99.47(15) . .
O11 Zn3 O7 87.98(14) . .
O9 Zn3 O7 86.69(14) . .
O3 Zn3 O7 161.68(13) . .
N2 Zn3 Zn2 169.39(12) . .
O11 Zn3 Zn2 77.61(9) . .
O9 Zn3 Zn2 80.50(10) . .
O3 Zn3 Zn2 91.29(9) . .
O7 Zn3 Zn2 70.55(9) . .
C17 C73B C74B 114.2(14) . .
C75B C74B C73B 112.6(10) . .
C76B C75B C74B 113.5(11) . .
C75B C76B C77B 112.6(12) . .
C78B C77B C76B 112.9(12) . .
C86B C85B C27 109.6(13) . .
C85B C86B C87B 110.7(12) . .
C88B C87B C86B 111.1(14) . .
C87B C88B C89B 111.5(15) . .
C88B C89B C90B 111.1(15) . .
C104 N9 C103 120.3(9) . .
C104 N9 C105 123.7(12) . .
C103 N9 C105 115.9(14) . .
C56B C55B C4 98.8(9) . .
C55B C56B C57B 112.2(11) . .
C58B C57B C56B 113.6(13) . .
C59B C58B C57B 114.4(14) . .
C58B C59B C60B 113.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.242(6) .
C1 O2 1.245(6) .
C1 C2 1.501(7) .
C1 Zn1 2.490(5) .
C2 C3 1.319(8) .
C2 S1 1.712(5) .
C3 C4 1.436(8) .
C4 C5 1.357(7) .
C4 C55 1.553(5) .
C4 C55B 1.594(16) .
C5 C6 1.461(7) .
C5 S1 1.710(5) .
C6 C7 1.377(7) .
C6 S2 1.722(5) .
C7 C8 1.419(7) .
C7 C61 1.481(7) .
C8 C9 1.356(7) .
C9 C10 1.478(7) .
C9 S2 1.712(5) .
C10 O3 1.252(6) .
C10 O4 1.260(6) .
C11 O6 1.227(6) .
C11 O5 1.284(6) .
C11 C12 1.483(7) .
C12 C13 1.356(7) .
C12 S3 1.710(5) .
C13 C14 1.431(7) .
C14 C15 1.373(7) .
C14 C67 1.524(8) .
C15 C16 1.456(7) .
C15 S3 1.724(5) .
C16 C17 1.372(7) .
C16 S4 1.720(5) .
C17 C73B 1.36(2) .
C17 C18 1.427(7) .
C17 C73 1.618(15) .
C18 C19 1.350(7) .
C19 C20 1.469(7) 8_455
C19 S4 1.719(5) .
C20 O8 1.259(6) .
C20 O7 1.262(6) .
C20 C19 1.469(7) 8_556
C21 O9 1.257(6) .
C21 O10 1.259(6) .
C21 C22 1.475(7) .
C22 C23 1.373(7) .
C22 S5 1.708(5) .
C23 C24 1.420(7) .
C24 C25 1.367(7) .
C24 C79 1.511(7) .
C25 C26 1.483(7) .
C25 S5 1.723(5) .
C26 C27 1.369(7) .
C26 S6 1.722(5) .
C27 C28 1.410(7) .
C27 C85 1.47(2) .
C27 C85B 1.57(2) .
C28 C29 1.374(7) .
C29 C30 1.482(7) 8_455
C29 S6 1.709(5) .
C30 O12 1.262(6) .
C30 O11 1.263(6) .
C30 C29 1.482(7) 8_556
C31 N1 1.335(6) .
C31 C33 1.390(6) .
C32 N1 1.336(6) .
C32 C34 1.355(7) .
C33 C35 1.381(6) .
C34 C35 1.394(7) .
C35 C36 1.446(6) .
C36 C37 1.334(6) .
C37 C38 1.472(6) .
C38 C39 1.381(7) .
C38 C40 1.389(6) .
C39 C41 1.372(7) 3_445
C40 C42 1.364(6) 3_445
C41 N2 1.341(6) .
C41 C39 1.372(7) 3
C42 N2 1.319(6) .
C42 C40 1.364(7) 3
C43 N3 1.323(7) .
C43 C45 1.357(8) .
C44 N3 1.321(7) .
C44 C46 1.404(8) .
C45 C47 1.377(8) .
C46 C47 1.384(8) .
C47 C48 1.472(8) .
C48 C49 1.291(8) .
C49 C50 1.485(7) .
C50 C51 1.371(7) .
C50 C52 1.381(7) .
C51 C53 1.382(6) 6_556
C52 C54 1.367(7) 6_556
C53 N4 1.331(6) .
C53 C51 1.382(6) 6
C54 N4 1.337(6) .
C54 C52 1.367(7) 6
C55 C56 1.536(5) .
C56 C57 1.532(9) .
C57 C58 1.536(10) .
C58 C59 1.543(10) .
C59 C60 1.538(10) .
C61 C62 1.519(7) .
C62 C63 1.509(8) .
C63 C64 1.517(9) .
C64 C65 1.547(12) .
C65 C66 1.556(14) .
C67 C68 1.534(10) .
C68 C69 1.514(9) .
C69 C70 1.608(14) .
C70 C71 1.532(14) .
C71 C72 1.60(2) .
C73 C74 1.534(4) .
C74 C75 1.530(7) .
C75 C76 1.520(8) .
C76 C77 1.553(9) .
C77 C78 1.534(8) .
C79 C80 1.509(7) .
C80 C81 1.525(7) .
C81 C82 1.515(8) .
C82 C83 1.514(8) .
C83 C84 1.566(10) .
C85 C86 1.552(4) .
C86 C87 1.567(8) .
C87 C88 1.555(9) .
C88 C89 1.571(8) .
C89 C90 1.561(7) .
C91 N5 1.477(9) .
N5 C93 1.311(8) .
N5 C92 1.411(7) .
C93 O13 1.228(7) .
C94 N6 1.462(10) .
C95 N6 1.458(10) .
C96 O15 1.267(10) .
C96 N6 1.344(11) .
C97 N7 1.443(10) .
C98 N7 1.512(10) .
C99 O14 1.266(10) .
C99 N7 1.341(10) .
C103 N9 1.425(9) .
C104 O17 1.23(3) .
C104 N9 1.325(15) .
C105 N9 1.449(8) .
N1 Zn1 2.039(4) .
N2 Zn3 1.999(4) .
N3 Zn2 2.010(4) .
N4 Zn1 2.046(4) .
O1 Zn1 2.387(3) .
O2 Zn1 2.021(3) .
O3 Zn3 2.056(3) .
O4 Zn2 2.052(4) .
O5 Zn1 1.934(3) .
O7 Zn3 2.088(4) .
O8 Zn2 2.037(3) .
O9 Zn3 2.019(3) .
O10 Zn2 2.056(3) .
O11 Zn3 2.017(3) .
O12 Zn2 2.027(3) .
Zn2 Zn3 2.9676(8) .
C73B C74B 1.537(5) .
C74B C75B 1.529(9) .
C75B C76B 1.525(10) .
C76B C77B 1.535(10) .
C77B C78B 1.531(9) .
C85B C86B 1.542(5) .
C86B C87B 1.553(10) .
C87B C88B 1.545(10) .
C88B C89B 1.545(11) .
C89B C90B 1.552(11) .
C55B C56B 1.551(5) .
C56B C57B 1.556(10) .
C57B C58B 1.545(10) .
C58B C59B 1.545(10) .
C59B C60B 1.557(10) .
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 0.000 0.269 0.250 49 3 ' '
2 0.000 0.731 0.750 49 3 ' '
3 0.250 0.250 1.000 694 144 ' '
4 0.250 0.750 0.500 694 144 ' '
5 0.500 0.231 0.750 49 3 ' '
6 0.500 0.769 0.250 49 3 ' '
7 0.750 0.250 0.500 694 144 ' '
8 0.750 0.750 1.000 694 144 ' '
