#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:14:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179886 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/82/7018271.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_7018271
loop_
_publ_author_name
'Zhu, Chengfeng'
'Xuan, Weimin'
'Cui, Yong'
_publ_section_title
;
 Luminescent microporous metal-metallosalen frameworks with the primitive
 cubic net.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3928
_journal_page_last               3932
_journal_paper_doi               10.1039/c1dt11584g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C100 H114 N6 O24 S5 Zn7'
_chemical_formula_weight         2401.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.968(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.286(2)
_cell_length_b                   19.845(2)
_cell_length_c                   34.290(4)
_cell_measurement_reflns_used    15093
_cell_measurement_temperature    123
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      1.37
_cell_volume                     15163(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Philips PW1100/20 diffractometer'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1591
_diffrn_reflns_av_sigmaI/netI    0.1637
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            163144
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.051
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         34348
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                15093
_reflns_number_total             34348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11584g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7018271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Zn1 Zn 0.54603(3) 0.65287(3) 0.11973(2) 0.0474(2) Uani 1 1 d .
Zn2 Zn 0.26925(3) 0.32043(3) 0.46641(2) 0.04049(18) Uani 1 1 d .
Zn3 Zn 0.57607(3) 0.20300(3) 0.223679(18) 0.03274(16) Uani 1 1 d .
Zn4 Zn 0.43731(3) 0.22678(3) 0.221733(18) 0.03335(17) Uani 1 1 d .
Zn5 Zn 0.49134(3) 0.08559(3) 0.257548(19) 0.03420(17) Uani 1 1 d .
Zn6 Zn 0.48841(3) 0.11767(3) 0.167637(18) 0.03129(16) Uani 1 1 d .
Zn7 Zn 0.18526(4) 0.22597(4) -0.01840(2) 0.0544(2) Uani 1 1 d .
C1 C 0.5238(4) 0.3348(3) 0.2088(2) 0.0525(17) Uani 1 1 d .
C2 C 0.54248(19) 0.39862(16) 0.18843(12) 0.0546(18) Uani 1 1 d G
C3 C 0.50077(14) 0.4367(2) 0.16740(13) 0.0542(18) Uani 1 1 d G
H3A H 0.4609 0.4228 0.1657 0.065 Uiso 1 1 calc R
C4 C 0.51857(16) 0.49546(19) 0.14883(12) 0.0470(16) Uani 1 1 d G
C5 C 0.57809(17) 0.51619(16) 0.15130(12) 0.0420(15) Uani 1 1 d G
C6 C 0.61981(13) 0.47813(19) 0.17234(13) 0.0467(16) Uani 1 1 d G
C7 C 0.60200(17) 0.41935(19) 0.19090(12) 0.0489(16) Uani 1 1 d G
H7A H 0.6299 0.3939 0.2050 0.059 Uiso 1 1 calc R
C8 C 0.6874(3) 0.4975(3) 0.1742(2) 0.066(2) Uani 1 1 d .
C9 C 0.7146(4) 0.4968(5) 0.1320(3) 0.105(3) Uani 1 1 d .
H9A H 0.7095 0.4529 0.1207 0.157 Uiso 1 1 calc R
H9B H 0.7566 0.5075 0.1336 0.157 Uiso 1 1 calc R
H9C H 0.6942 0.5296 0.1160 0.157 Uiso 1 1 calc R
C10 C 0.6950(4) 0.5682(4) 0.1931(3) 0.098(3) Uani 1 1 d .
H10A H 0.6782 0.5679 0.2187 0.147 Uiso 1 1 calc R
H10B H 0.6745 0.6012 0.1773 0.147 Uiso 1 1 calc R
H10C H 0.7369 0.5793 0.1950 0.147 Uiso 1 1 calc R
C11 C 0.7267(3) 0.4482(4) 0.1981(3) 0.082(3) Uani 1 1 d .
H11A H 0.7128 0.4464 0.2244 0.124 Uiso 1 1 calc R
H11B H 0.7676 0.4633 0.1981 0.124 Uiso 1 1 calc R
H11C H 0.7242 0.4041 0.1866 0.124 Uiso 1 1 calc R
C12 C 0.4721(3) 0.5261(3) 0.1249(2) 0.0507(17) Uani 1 1 d .
H12A H 0.4361 0.5031 0.1216 0.061 Uiso 1 1 calc R
C13 C 0.43087(18) 0.61364(18) 0.08423(12) 0.0506(17) Uani 1 1 d G
C14 C 0.3912(2) 0.57621(15) 0.06121(14) 0.0606(19) Uani 1 1 d G
H14A H 0.3934 0.5294 0.0613 0.073 Uiso 1 1 calc R
C15 C 0.34831(19) 0.6087(2) 0.03812(14) 0.075(2) Uani 1 1 d G
H15A H 0.3218 0.5837 0.0227 0.090 Uiso 1 1 calc R
C16 C 0.34507(19) 0.6787(2) 0.03805(14) 0.073(2) Uani 1 1 d G
H16A H 0.3164 0.7004 0.0226 0.088 Uiso 1 1 calc R
C17 C 0.3847(2) 0.71611(15) 0.06106(14) 0.061(2) Uani 1 1 d G
H17A H 0.3825 0.7629 0.0610 0.073 Uiso 1 1 calc R
C18 C 0.42762(18) 0.68359(18) 0.08415(12) 0.0471(16) Uani 1 1 d G
C19 C 0.4668(3) 0.7772(3) 0.12054(19) 0.0507(17) Uani 1 1 d .
H19A H 0.4335 0.8017 0.1121 0.061 Uiso 1 1 calc R
C20 C 0.50972(17) 0.81107(17) 0.14680(11) 0.0444(15) Uani 1 1 d G
C21 C 0.49694(15) 0.87849(18) 0.15385(12) 0.0477(16) Uani 1 1 d G
H21A H 0.4655 0.8995 0.1404 0.057 Uiso 1 1 calc R
C22 C 0.53113(18) 0.91454(14) 0.18095(12) 0.0469(16) Uani 1 1 d G
C23 C 0.57810(17) 0.88316(18) 0.20101(11) 0.0521(17) Uani 1 1 d G
H23A H 0.6010 0.9073 0.2191 0.063 Uiso 1 1 calc R
C24 C 0.59088(16) 0.81574(18) 0.19397(12) 0.0514(17) Uani 1 1 d G
C25 C 0.55669(18) 0.77969(14) 0.16686(12) 0.0489(17) Uani 1 1 d G
C26 C 0.6466(3) 0.7826(3) 0.2158(2) 0.063(2) Uani 1 1 d .
C27 C 0.6251(4) 0.7225(4) 0.2394(2) 0.097(3) Uani 1 1 d .
H27A H 0.6587 0.7021 0.2528 0.146 Uiso 1 1 calc R
H27B H 0.6066 0.6901 0.2223 0.146 Uiso 1 1 calc R
H27C H 0.5964 0.7374 0.2582 0.146 Uiso 1 1 calc R
C28 C 0.6931(4) 0.7606(4) 0.1863(3) 0.098(3) Uani 1 1 d .
H28A H 0.7267 0.7404 0.1998 0.147 Uiso 1 1 calc R
H28B H 0.7065 0.7991 0.1719 0.147 Uiso 1 1 calc R
H28C H 0.6755 0.7283 0.1686 0.147 Uiso 1 1 calc R
C29 C 0.6786(5) 0.8322(4) 0.2443(3) 0.128(4) Uani 1 1 d .
H29A H 0.7119 0.8098 0.2568 0.191 Uiso 1 1 calc R
H29B H 0.6508 0.8469 0.2636 0.191 Uiso 1 1 calc R
H29C H 0.6928 0.8704 0.2300 0.191 Uiso 1 1 calc R
C30 C 0.5182(3) 0.9872(3) 0.1885(2) 0.0406(15) Uani 1 1 d .
C31 C 0.3783(3) 0.1938(3) 0.14709(18) 0.0424(15) Uani 1 1 d .
C32 C 0.33405(18) 0.2123(2) 0.11617(10) 0.0451(16) Uani 1 1 d G
C33 C 0.32373(18) 0.16949(16) 0.08467(12) 0.0492(17) Uani 1 1 d G
H33A H 0.3436 0.1284 0.0834 0.059 Uiso 1 1 calc R
C34 C 0.2837(2) 0.18815(19) 0.05509(10) 0.0484(16) Uani 1 1 d G
C35 C 0.2539(2) 0.2496(2) 0.05702(11) 0.064(2) Uani 1 1 d G
C36 C 0.2642(2) 0.29238(19) 0.08852(13) 0.079(3) Uani 1 1 d G
C37 C 0.3043(2) 0.2737(2) 0.11810(11) 0.070(2) Uani 1 1 d G
H37A H 0.3112 0.3023 0.1392 0.084 Uiso 1 1 calc R
C38 C 0.2354(9) 0.3672(7) 0.0891(4) 0.205(9) Uani 1 1 d .
C39 C 0.1681(8) 0.3619(10) 0.0862(5) 0.299(15) Uani 1 1 d .
H39A H 0.1535 0.3374 0.1083 0.449 Uiso 1 1 calc R
H39B H 0.1570 0.3387 0.0626 0.449 Uiso 1 1 calc R
H39C H 0.1510 0.4063 0.0859 0.449 Uiso 1 1 calc R
C40 C 0.2678(7) 0.4093(5) 0.0516(4) 0.172(7) Uani 1 1 d .
H40A H 0.2556 0.3892 0.0273 0.258 Uiso 1 1 calc R
H40B H 0.3107 0.4068 0.0544 0.258 Uiso 1 1 calc R
H40C H 0.2555 0.4556 0.0520 0.258 Uiso 1 1 calc R
C41 C 0.2566(9) 0.4033(7) 0.1279(4) 0.272(13) Uani 1 1 d .
H41A H 0.2388 0.3814 0.1498 0.408 Uiso 1 1 calc R
H41B H 0.2443 0.4497 0.1272 0.408 Uiso 1 1 calc R
H41C H 0.2995 0.4009 0.1303 0.408 Uiso 1 1 calc R
C42 C 0.2740(3) 0.1385(3) 0.0255(2) 0.0580(19) Uani 1 1 d .
H42A H 0.2974 0.0998 0.0274 0.070 Uiso 1 1 calc R
C43 C 0.2298(2) 0.0881(2) -0.03075(12) 0.0517(17) Uani 1 1 d G
C44 C 0.2408(2) 0.0207(2) -0.02243(13) 0.084(3) Uani 1 1 d G
H44A H 0.2563 0.0083 0.0019 0.101 Uiso 1 1 calc R
C45 C 0.2288(3) -0.02830(18) -0.05047(17) 0.099(3) Uani 1 1 d G
H45A H 0.2362 -0.0734 -0.0449 0.119 Uiso 1 1 calc R
C46 C 0.2057(3) -0.0098(2) -0.08683(15) 0.104(3) Uani 1 1 d G
H46A H 0.1977 -0.0426 -0.1056 0.125 Uiso 1 1 calc R
C47 C 0.1947(3) 0.0577(3) -0.09515(11) 0.089(3) Uani 1 1 d G
H47A H 0.1793 0.0700 -0.1195 0.107 Uiso 1 1 calc R
C48 C 0.2067(2) 0.10663(18) -0.06711(13) 0.063(2) Uani 1 1 d G
C49 C 0.1850(3) 0.2036(3) -0.1060(2) 0.0581(19) Uani 1 1 d .
H49A H 0.1916 0.1769 -0.1277 0.070 Uiso 1 1 calc R
C50 C 0.1672(2) 0.27294(16) -0.11262(11) 0.0515(17) Uani 1 1 d G
C51 C 0.15086(19) 0.28602(17) -0.15118(10) 0.0502(17) Uani 1 1 d G
H51A H 0.1568 0.2535 -0.1702 0.060 Uiso 1 1 calc R
C52 C 0.12557(18) 0.34776(19) -0.16127(8) 0.0410(15) Uani 1 1 d G
C53 C 0.11662(17) 0.39643(15) -0.13280(11) 0.0432(15) Uani 1 1 d G
H53A H 0.0997 0.4377 -0.1396 0.052 Uiso 1 1 calc R
C54 C 0.13295(19) 0.38335(18) -0.09424(10) 0.0453(16) Uani 1 1 d G
C55 C 0.1582(2) 0.3216(2) -0.08415(8) 0.0514(17) Uani 1 1 d G
C56 C 0.1260(3) 0.4392(3) -0.06267(19) 0.0526(17) Uani 1 1 d .
C57 C 0.0861(4) 0.4169(4) -0.0298(2) 0.075(2) Uani 1 1 d .
H57A H 0.1024 0.3769 -0.0179 0.113 Uiso 1 1 calc R
H57B H 0.0465 0.4077 -0.0399 0.113 Uiso 1 1 calc R
H57C H 0.0840 0.4521 -0.0106 0.113 Uiso 1 1 calc R
C58 C 0.1870(3) 0.4596(4) -0.0460(2) 0.069(2) Uani 1 1 d .
H58A H 0.2065 0.4208 -0.0348 0.103 Uiso 1 1 calc R
H58B H 0.1819 0.4932 -0.0262 0.103 Uiso 1 1 calc R
H58C H 0.2112 0.4775 -0.0665 0.103 Uiso 1 1 calc R
C59 C 0.0974(3) 0.5044(3) -0.0805(2) 0.067(2) Uani 1 1 d .
H59A H 0.0937 0.5379 -0.0605 0.100 Uiso 1 1 calc R
H59B H 0.0583 0.4940 -0.0912 0.100 Uiso 1 1 calc R
H59C H 0.1224 0.5213 -0.1008 0.100 Uiso 1 1 calc R
C60 C 0.1027(3) 0.3581(3) -0.20290(17) 0.0413(15) Uani 1 1 d .
C61 C 0.4099(3) 0.1944(3) 0.29896(18) 0.0431(15) Uani 1 1 d .
C62 C 0.37801(15) 0.20521(16) 0.33714(6) 0.0434(15) Uani 1 1 d G
C63 C 0.33879(14) 0.25881(14) 0.34231(7) 0.0504(17) Uani 1 1 d G
H63A H 0.3294 0.2872 0.3215 0.060 Uiso 1 1 calc R
C64 C 0.31361(12) 0.26995(12) 0.37856(7) 0.0408(15) Uani 1 1 d G
C65 C 0.32764(11) 0.22749(11) 0.40963(6) 0.0437(15) Uani 1 1 d G
C66 C 0.36686(9) 0.17388(10) 0.40446(6) 0.0394(15) Uani 1 1 d G
C67 C 0.39205(12) 0.16274(13) 0.36822(7) 0.0403(15) Uani 1 1 d G
H67A H 0.4183 0.1269 0.3648 0.048 Uiso 1 1 calc R
C68 C 0.37863(13) 0.12017(13) 0.43772(7) 0.0602(19) Uani 1 1 d G
C69 C 0.41537(17) 0.05905(14) 0.42429(10) 0.077(2) Uani 1 1 d G
H69A H 0.4539 0.0739 0.4157 0.116 Uiso 1 1 calc R
H69B H 0.3945 0.0369 0.4032 0.116 Uiso 1 1 calc R
H69C H 0.4206 0.0282 0.4456 0.116 Uiso 1 1 calc R
C70 C 0.31585(16) 0.09023(17) 0.45135(11) 0.082(3) Uani 1 1 d G
H70A H 0.2952 0.0703 0.4294 0.123 Uiso 1 1 calc R
H70B H 0.2918 0.1258 0.4618 0.123 Uiso 1 1 calc R
H70C H 0.3228 0.0566 0.4710 0.123 Uiso 1 1 calc R
C71 C 0.41608(18) 0.1543(2) 0.47225(8) 0.075(2) Uani 1 1 d G
H71A H 0.4532 0.1713 0.4624 0.112 Uiso 1 1 calc R
H71B H 0.4243 0.1215 0.4922 0.112 Uiso 1 1 calc R
H71C H 0.3933 0.1907 0.4830 0.112 Uiso 1 1 calc R
C72 C 0.26915(16) 0.32439(16) 0.37824(10) 0.0484(17) Uani 1 1 d G
H72A H 0.2593 0.3448 0.3546 0.058 Uiso 1 1 calc R
C73 C 0.19757(15) 0.39643(18) 0.40806(11) 0.0386(14) Uani 1 1 d G
C74 C 0.18258(17) 0.4336(2) 0.37495(9) 0.0550(18) Uani 1 1 d G
H74A H 0.2023 0.4256 0.3517 0.066 Uiso 1 1 calc R
C75 C 0.13820(18) 0.4827(2) 0.37659(10) 0.0499(17) Uani 1 1 d G
H75A H 0.1282 0.5075 0.3544 0.060 Uiso 1 1 calc R
C76 C 0.10881(16) 0.49459(18) 0.41135(12) 0.0524(17) Uani 1 1 d G
H76A H 0.0791 0.5274 0.4124 0.063 Uiso 1 1 calc R
C77 C 0.12379(16) 0.4574(2) 0.44446(10) 0.0452(16) Uani 1 1 d G
H77A H 0.1041 0.4654 0.4677 0.054 Uiso 1 1 calc R
C78 C 0.16817(16) 0.40835(18) 0.44282(9) 0.0375(14) Uani 1 1 d G
C79 C 0.1561(3) 0.3629(3) 0.50628(17) 0.0389(14) Uani 1 1 d .
H79A H 0.1181 0.3825 0.5056 0.047 Uiso 1 1 calc R
C80 C 0.17315(15) 0.32833(18) 0.54193(8) 0.0338(13) Uani 1 1 d G
C81 C 0.13312(12) 0.33691(18) 0.57218(11) 0.0402(15) Uani 1 1 d G
H81A H 0.0972 0.3598 0.5678 0.048 Uiso 1 1 calc R
C82 C 0.14677(15) 0.3113(2) 0.60901(9) 0.0407(15) Uani 1 1 d G
C83 C 0.20044(17) 0.2772(2) 0.61560(8) 0.0482(16) Uani 1 1 d G
H83A H 0.2096 0.2601 0.6402 0.058 Uiso 1 1 calc R
C84 C 0.24048(13) 0.26861(19) 0.58535(11) 0.0426(15) Uani 1 1 d G
C85 C 0.22683(14) 0.29417(19) 0.54852(9) 0.0388(14) Uani 1 1 d G
C86 C 0.3017(3) 0.2320(4) 0.5942(2) 0.076(2) Uani 1 1 d .
C87 C 0.3039(6) 0.1679(5) 0.5680(3) 0.139(5) Uani 1 1 d .
H87A H 0.3411 0.1446 0.5726 0.208 Uiso 1 1 calc R
H87B H 0.3009 0.1808 0.5410 0.208 Uiso 1 1 calc R
H87C H 0.2710 0.1387 0.5742 0.208 Uiso 1 1 calc R
C88 C 0.3542(4) 0.2780(6) 0.5834(3) 0.123(4) Uani 1 1 d .
H88A H 0.3537 0.3177 0.5994 0.184 Uiso 1 1 calc R
H88B H 0.3504 0.2908 0.5565 0.184 Uiso 1 1 calc R
H88C H 0.3913 0.2544 0.5876 0.184 Uiso 1 1 calc R
C89 C 0.3086(5) 0.2105(6) 0.6372(3) 0.149(5) Uani 1 1 d .
H89A H 0.3075 0.2497 0.6536 0.224 Uiso 1 1 calc R
H89B H 0.3462 0.1877 0.6409 0.224 Uiso 1 1 calc R
H89C H 0.2764 0.1807 0.6438 0.224 Uiso 1 1 calc R
C90 C 0.1041(3) 0.3223(3) 0.64253(19) 0.0446(16) Uani 1 1 d .
C91 C 0.6235(5) 0.5704(5) 0.0355(4) 0.147 Uani 1 1 d D
H91A H 0.6091 0.5429 0.0564 0.221 Uiso 1 1 calc R
H91B H 0.6589 0.5504 0.0250 0.221 Uiso 1 1 calc R
H91C H 0.5931 0.5737 0.0155 0.221 Uiso 1 1 calc R
C92 C 0.6675(10) 0.6963(11) 0.0151(5) 0.300 Uani 1 1 d D
H92A H 0.6764 0.7411 0.0241 0.451 Uiso 1 1 calc R
H92B H 0.6380 0.6983 -0.0056 0.451 Uiso 1 1 calc R
H92C H 0.7034 0.6757 0.0056 0.451 Uiso 1 1 calc R
C93 C 0.0369(10) 0.2531(10) 0.0526(7) 0.316 Uani 1 1 d D
H93A H 0.0647 0.2866 0.0620 0.474 Uiso 1 1 calc R
H93B H 0.0138 0.2365 0.0740 0.474 Uiso 1 1 calc R
H93C H 0.0105 0.2728 0.0334 0.474 Uiso 1 1 calc R
C94 C 0.0017(7) 0.1663(12) 0.0221(7) 0.303 Uani 1 1 d D
H94A H -0.0003 0.1216 0.0115 0.455 Uiso 1 1 calc R
H94B H -0.0151 0.1977 0.0036 0.455 Uiso 1 1 calc R
H94C H -0.0208 0.1681 0.0457 0.455 Uiso 1 1 calc R
C95 C 0.4670(4) 0.3989(12) 0.4697(6) 0.322 Uani 1 1 d D
H95A H 0.4719 0.3614 0.4523 0.484 Uiso 1 1 calc R
H95B H 0.4957 0.3957 0.4907 0.484 Uiso 1 1 calc R
H95C H 0.4731 0.4402 0.4557 0.484 Uiso 1 1 calc R
C96 C 0.4180(7) 0.4671(10) 0.5169(6) 0.312 Uani 1 1 d D
H96A H 0.3846 0.4856 0.5307 0.468 Uiso 1 1 calc R
H96B H 0.4344 0.5009 0.5001 0.468 Uiso 1 1 calc R
H96C H 0.4482 0.4525 0.5353 0.468 Uiso 1 1 calc R
C97 C 0.2914(6) 0.0763(10) 0.2073(5) 0.232(8) Uani 1 1 d D
H97A H 0.3006 0.0756 0.1801 0.349 Uiso 1 1 calc R
H97B H 0.2871 0.1221 0.2158 0.349 Uiso 1 1 calc R
H97C H 0.2546 0.0523 0.2114 0.349 Uiso 1 1 calc R
C98 C 0.3224(6) 0.0456(11) 0.2806(3) 0.237(9) Uani 1 1 d D
H98A H 0.3514 0.0264 0.2984 0.356 Uiso 1 1 calc R
H98B H 0.2851 0.0218 0.2827 0.356 Uiso 1 1 calc R
H98C H 0.3165 0.0922 0.2868 0.356 Uiso 1 1 calc R
C99 C 0.5626(4) -0.0669(6) 0.3098(4) 0.174(6) Uani 1 1 d D
C100 C 0.4645(8) -0.0923(6) 0.3416(4) 0.213(8) Uani 1 1 d D
O1 O 0.5645(2) 0.3018(2) 0.22610(14) 0.0661(13) Uani 1 1 d .
O2 O 0.4704(2) 0.3172(2) 0.20706(14) 0.0609(13) Uani 1 1 d .
O3 O 0.59543(17) 0.5736(2) 0.13514(14) 0.0549(12) Uani 1 1 d .
O4 O 0.5712(2) 0.7157(2) 0.16079(15) 0.0705(15) Uani 1 1 d .
O5 O 0.49133(19) 1.02044(19) 0.16182(13) 0.0497(11) Uani 1 1 d .
O6 O 0.53451(19) 1.0125(2) 0.22065(13) 0.0569(12) Uani 1 1 d .
O7 O 0.37743(19) 0.2245(2) 0.17923(12) 0.0555(12) Uani 1 1 d .
O8 O 0.41741(18) 0.1483(2) 0.13888(12) 0.0511(11) Uani 1 1 d .
O9 O 0.2158(2) 0.2701(3) 0.02888(13) 0.0804(17) Uani 1 1 d .
O10 O 0.1728(2) 0.3102(2) -0.04733(13) 0.0721(14) Uani 1 1 d .
O11 O 0.11821(18) 0.3143(2) -0.22826(12) 0.0509(11) Uani 1 1 d .
O12 O 0.06976(18) 0.4068(2) -0.20979(11) 0.0454(10) Uani 1 1 d .
O13 O 0.39632(19) 0.2339(2) 0.27099(12) 0.0515(11) Uani 1 1 d .
O14 O 0.4484(2) 0.1491(2) 0.29796(12) 0.0645(14) Uani 1 1 d .
O15 O 0.3091(2) 0.2403(2) 0.44534(12) 0.0556(12) Uani 1 1 d .
O16 O 0.26502(19) 0.2854(2) 0.52005(12) 0.0541(12) Uani 1 1 d .
O17 O 0.05391(19) 0.3474(2) 0.63457(12) 0.0595(13) Uani 1 1 d .
O18 O 0.12241(18) 0.3061(3) 0.67618(12) 0.0587(13) Uani 1 1 d .
O19 O 0.5845(2) 0.6786(3) 0.0686(2) 0.118(3) Uani 1 1 d D
O20 O 0.1017(3) 0.1986(4) -0.0058(2) 0.146(3) Uani 1 1 d D
O21 O 0.3334(3) 0.3898(3) 0.47080(18) 0.0987(19) Uani 1 1 d D
O22 O 0.4053(2) 0.0732(3) 0.22678(17) 0.0970(19) Uani 1 1 d D
O23 O 0.4653(2) 0.0049(3) 0.29287(17) 0.0904(17) Uani 1 1 d D
O33 O 0.49924(14) 0.15955(16) 0.21795(9) 0.0270(8) Uani 1 1 d .
N1 N 0.4717(2) 0.7161(2) 0.10814(15) 0.0446(13) Uani 1 1 d .
N2 N 0.4780(2) 0.5850(2) 0.10750(16) 0.0458(13) Uani 1 1 d .
N3 N 0.2426(2) 0.3457(2) 0.40969(14) 0.0434(13) Uani 1 1 d .
N4 N 0.18780(19) 0.3695(2) 0.47540(14) 0.0361(11) Uani 1 1 d .
N5 N 0.1923(2) 0.1762(3) -0.07219(16) 0.0539(14) Uani 1 1 d .
N6 N 0.2369(2) 0.1410(3) -0.00339(15) 0.0532(14) Uani 1 1 d .
S1 S 0.6403(2) 0.6494(2) 0.05297(14) 0.182 Uani 1 1 d D
S2 S 0.0760(4) 0.1874(5) 0.0321(3) 0.313 Uani 1 1 d D
S3 S 0.3934(4) 0.3977(5) 0.4886(3) 0.375 Uani 1 1 d D
S4 S 0.34821(18) 0.0387(2) 0.23336(12) 0.157 Uani 1 1 d D
S5B S 0.4896(4) -0.0638(4) 0.2954(2) 0.165(3) Uiso 0.50 1 d PD
S5A S 0.50284(17) -0.0210(2) 0.32667(13) 0.0722(11) Uiso 0.50 1 d PD
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
O4 Zn1 O3 99.35(18) . .
O4 Zn1 O19 109.9(3) . .
O3 Zn1 O19 100.89(19) . .
O4 Zn1 N2 139.7(2) . .
O3 Zn1 N2 86.52(18) . .
O19 Zn1 N2 107.9(3) . .
O4 Zn1 N1 88.35(18) . .
O3 Zn1 N1 161.92(18) . .
O19 Zn1 N1 91.7(2) . .
N2 Zn1 N1 77.19(19) . .
O15 Zn2 O16 95.01(16) . .
O15 Zn2 O21 105.0(2) . .
O16 Zn2 O21 102.7(2) . .
O15 Zn2 N3 88.55(18) . .
O16 Zn2 N3 159.78(19) . .
O21 Zn2 N3 95.6(2) . .
O15 Zn2 N4 146.22(19) . .
O16 Zn2 N4 88.35(17) . .
O21 Zn2 N4 107.0(2) . .
N3 Zn2 N4 77.93(18) . .
O11 Zn3 O33 115.51(16) 4_666 .
O11 Zn3 O18 116.31(19) 4_666 4_665
O33 Zn3 O18 110.85(16) . 4_665
O11 Zn3 O1 101.74(19) 4_666 .
O33 Zn3 O1 109.38(17) . .
O18 Zn3 O1 101.4(2) 4_665 .
O11 Zn3 Zn4 121.06(13) 4_666 .
O33 Zn3 Zn4 35.67(10) . .
O18 Zn3 Zn4 122.21(13) 4_665 .
O1 Zn3 Zn4 73.86(15) . .
O33 Zn4 O13 117.28(16) . .
O33 Zn4 O7 114.42(16) . .
O13 Zn4 O7 108.95(19) . .
O33 Zn4 O2 109.61(17) . .
O13 Zn4 O2 109.47(19) . .
O7 Zn4 O2 94.8(2) . .
O33 Zn4 Zn6 36.87(10) . .
O13 Zn4 Zn6 139.48(13) . .
O7 Zn4 Zn6 77.86(13) . .
O2 Zn4 Zn6 109.64(14) . .
O33 Zn4 Zn3 35.65(10) . .
O13 Zn4 Zn3 118.20(13) . .
O7 Zn4 Zn3 132.28(13) . .
O2 Zn4 Zn3 76.88(14) . .
Zn6 Zn4 Zn3 62.07(2) . .
O33 Zn5 O12 103.29(15) . 4_666
O33 Zn5 O23 167.72(18) . .
O12 Zn5 O23 88.99(19) 4_666 .
O33 Zn5 O14 93.04(15) . .
O12 Zn5 O14 89.34(18) 4_666 .
O23 Zn5 O14 86.8(2) . .
O33 Zn5 O6 92.83(15) . 1_545
O12 Zn5 O6 89.19(16) 4_666 1_545
O23 Zn5 O6 87.5(2) . 1_545
O14 Zn5 O6 174.13(17) . 1_545
O33 Zn5 O22 80.90(18) . .
O12 Zn5 O22 175.54(19) 4_666 .
O23 Zn5 O22 86.8(2) . .
O14 Zn5 O22 88.9(2) . .
O6 Zn5 O22 92.16(19) 1_545 .
O33 Zn5 Zn6 36.00(9) . .
O12 Zn5 Zn6 121.31(12) 4_666 .
O23 Zn5 Zn6 136.00(16) . .
O14 Zn5 Zn6 121.29(12) . .
O6 Zn5 Zn6 64.16(12) 1_545 .
O22 Zn5 Zn6 63.03(14) . .
O33 Zn6 O5 121.13(16) . 1_545
O33 Zn6 O8 114.04(16) . .
O5 Zn6 O8 106.63(18) 1_545 .
O33 Zn6 O17 106.17(16) . 4_665
O5 Zn6 O17 105.16(19) 1_545 4_665
O8 Zn6 O17 101.58(18) . 4_665
O33 Zn6 Zn4 36.85(10) . .
O5 Zn6 Zn4 140.68(13) 1_545 .
O8 Zn6 Zn4 77.31(12) . .
O17 Zn6 Zn4 112.40(14) 4_665 .
O33 Zn6 Zn5 37.80(10) . .
O5 Zn6 Zn5 84.23(13) 1_545 .
O8 Zn6 Zn5 124.21(13) . .
O17 Zn6 Zn5 128.75(13) 4_665 .
Zn4 Zn6 Zn5 63.53(2) . .
O9 Zn7 O10 94.7(2) . .
O9 Zn7 O20 104.8(3) . .
O10 Zn7 O20 102.6(3) . .
O9 Zn7 N5 155.3(2) . .
O10 Zn7 N5 88.2(2) . .
O20 Zn7 N5 98.4(3) . .
O9 Zn7 N6 88.55(19) . .
O10 Zn7 N6 151.7(2) . .
O20 Zn7 N6 103.7(3) . .
N5 Zn7 N6 77.8(2) . .
O2 C1 O1 124.0(6) . .
O2 C1 C2 119.1(6) . .
O1 C1 C2 116.9(6) . .
C3 C2 C7 120.0 . .
C3 C2 C1 120.6(4) . .
C7 C2 C1 119.4(4) . .
C4 C3 C2 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 C12 125.7(4) . .
C3 C4 C12 114.0(4) . .
O3 C5 C4 120.9(3) . .
O3 C5 C6 119.1(3) . .
C4 C5 C6 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 C8 121.8(4) . .
C7 C6 C8 118.2(4) . .
C6 C7 C2 120.0 . .
C11 C8 C10 107.2(7) . .
C11 C8 C6 114.0(5) . .
C10 C8 C6 109.8(6) . .
C11 C8 C9 105.0(6) . .
C10 C8 C9 110.4(7) . .
C6 C8 C9 110.3(6) . .
N2 C12 C4 123.7(5) . .
C14 C13 C18 120.0 . .
C14 C13 N2 124.1(3) . .
C18 C13 N2 115.9(3) . .
C15 C14 C13 120.0 . .
C14 C15 C16 120.0 . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 N1 125.4(3) . .
C13 C18 N1 114.6(3) . .
N1 C19 C20 125.2(6) . .
C21 C20 C25 120.0 . .
C21 C20 C19 114.5(3) . .
C25 C20 C19 125.2(3) . .
C22 C21 C20 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 C30 119.5(4) . .
C21 C22 C30 120.5(4) . .
C22 C23 C24 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 C26 118.6(3) . .
C25 C24 C26 121.3(3) . .
O4 C25 C24 117.7(3) . .
O4 C25 C20 122.3(3) . .
C24 C25 C20 120.0 . .
C27 C26 C28 110.6(6) . .
C27 C26 C29 107.9(7) . .
C28 C26 C29 106.7(7) . .
C27 C26 C24 109.1(6) . .
C28 C26 C24 109.9(6) . .
C29 C26 C24 112.5(5) . .
O6 C30 O5 123.2(5) . .
O6 C30 C22 119.0(6) . .
O5 C30 C22 117.8(5) . .
O7 C31 O8 123.4(6) . .
O7 C31 C32 119.1(5) . .
O8 C31 C32 117.5(5) . .
C33 C32 C37 120.0 . .
C33 C32 C31 120.3(4) . .
C37 C32 C31 119.7(4) . .
C32 C33 C34 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 C42 124.9(4) . .
C33 C34 C42 115.0(4) . .
O9 C35 C36 118.0(3) . .
O9 C35 C34 122.0(3) . .
C36 C35 C34 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 C38 120.6(4) . .
C37 C36 C38 119.1(5) . .
C36 C37 C32 120.0 . .
C39 C38 C41 111.8(14) . .
C39 C38 C36 109.3(14) . .
C41 C38 C36 108.4(8) . .
C39 C38 C40 114.8(11) . .
C41 C38 C40 106.8(15) . .
C36 C38 C40 105.5(10) . .
N6 C42 C34 127.6(6) . .
C44 C43 C48 120.0 . .
C44 C43 N6 124.1(4) . .
C48 C43 N6 115.8(4) . .
C45 C44 C43 120.0 . .
C44 C45 C46 120.0 . .
C47 C46 C45 120.0 . .
C48 C47 C46 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 N5 123.4(4) . .
C43 C48 N5 116.4(4) . .
N5 C49 C50 125.0(6) . .
C51 C50 C55 120.0 . .
C51 C50 C49 113.2(4) . .
C55 C50 C49 126.2(4) . .
C50 C51 C52 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 C60 118.7(4) . .
C53 C52 C60 121.0(4) . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 C56 120.0(3) . .
C55 C54 C56 119.9(3) . .
O10 C55 C54 118.9(3) . .
O10 C55 C50 121.1(3) . .
C54 C55 C50 120.0 . .
C57 C56 C58 109.3(6) . .
C57 C56 C54 112.1(5) . .
C58 C56 C54 110.5(5) . .
C57 C56 C59 107.0(6) . .
C58 C56 C59 106.5(5) . .
C54 C56 C59 111.2(5) . .
O12 C60 O11 124.6(5) . .
O12 C60 C52 118.3(5) . .
O11 C60 C52 117.0(5) . .
O14 C61 O13 125.5(5) . .
O14 C61 C62 117.4(5) . .
O13 C61 C62 117.1(5) . .
C63 C62 C67 120.0 . .
C63 C62 C61 121.5(3) . .
C67 C62 C61 118.3(3) . .
C64 C63 C62 120.0 . .
C63 C64 C65 120.0 . .
C63 C64 C72 113.2 . .
C65 C64 C72 126.6 . .
O15 C65 C66 118.2(2) . .
O15 C65 C64 121.5(2) . .
C66 C65 C64 120.0 . .
C65 C66 C67 120.0 . .
C65 C66 C68 121.4 . .
C67 C66 C68 118.3 . .
C66 C67 C62 120.0 . .
C69 C68 C66 113.5 . .
C69 C68 C71 106.5 . .
C66 C68 C71 109.2 . .
C69 C68 C70 105.5 . .
C66 C68 C70 109.1 . .
C71 C68 C70 113.1 . .
N3 C72 C64 123.2(2) . .
C74 C73 C78 120.0 . .
C74 C73 N3 124.6(3) . .
C78 C73 N3 115.4(3) . .
C73 C74 C75 120.0 . .
C76 C75 C74 120.0 . .
C75 C76 C77 120.0 . .
C78 C77 C76 120.0 . .
C77 C78 C73 120.0 . .
C77 C78 N4 123.9(3) . .
C73 C78 N4 116.0(3) . .
N4 C79 C80 127.0(5) . .
C81 C80 C85 120.0 . .
C81 C80 C79 114.2(3) . .
C85 C80 C79 125.6(3) . .
C80 C81 C82 120.0 . .
C83 C82 C81 120.0 . .
C83 C82 C90 119.7(4) . .
C81 C82 C90 120.3(4) . .
C84 C83 C82 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 C86 118.6(3) . .
C85 C84 C86 121.3(3) . .
O16 C85 C84 119.4(3) . .
O16 C85 C80 120.6(3) . .
C84 C85 C80 120.0 . .
C88 C86 C89 109.3(8) . .
C88 C86 C87 108.4(7) . .
C89 C86 C87 108.7(8) . .
C88 C86 C84 110.0(6) . .
C89 C86 C84 112.7(6) . .
C87 C86 C84 107.6(7) . .
O17 C90 O18 125.2(5) . .
O17 C90 C82 117.4(5) . .
O18 C90 C82 117.3(5) . .
S5B C99 S5A 48.2(4) . .
S5A C100 S5B 46.7(3) . .
C1 O1 Zn3 126.0(4) . .
C1 O2 Zn4 126.6(4) . .
C5 O3 Zn1 128.8(3) . .
C25 O4 Zn1 130.9(3) . .
C30 O5 Zn6 117.3(4) . 1_565
C30 O6 Zn5 131.0(4) . 1_565
C31 O7 Zn4 129.9(4) . .
C31 O8 Zn6 130.8(4) . .
C35 O9 Zn7 132.0(3) . .
C55 O10 Zn7 131.4(3) . .
C60 O11 Zn3 124.9(4) . 4_565
C60 O12 Zn5 131.1(4) . 4_565
C61 O13 Zn4 120.2(4) . .
C61 O14 Zn5 140.3(4) . .
C65 O15 Zn2 130.3(3) . .
C85 O16 Zn2 133.4(3) . .
C90 O17 Zn6 132.6(4) . 4_566
C90 O18 Zn3 128.4(4) . 4_566
S1 O19 Zn1 125.7(4) . .
S2 O20 Zn7 128.5(7) . .
S3 O21 Zn2 138.9(6) . .
S4 O22 Zn5 137.3(4) . .
S5B O23 S5A 55.9(4) . .
S5B O23 Zn5 129.7(5) . .
S5A O23 Zn5 123.4(4) . .
Zn3 O33 Zn4 108.68(16) . .
Zn3 O33 Zn6 112.49(15) . .
Zn4 O33 Zn6 106.27(16) . .
Zn3 O33 Zn5 110.26(16) . .
Zn4 O33 Zn5 112.92(15) . .
Zn6 O33 Zn5 106.20(15) . .
C19 N1 C18 123.8(5) . .
C19 N1 Zn1 124.5(4) . .
C18 N1 Zn1 111.7(3) . .
C12 N2 C13 121.9(5) . .
C12 N2 Zn1 124.3(4) . .
C13 N2 Zn1 112.6(3) . .
C72 N3 C73 121.7(4) . .
C72 N3 Zn2 124.4(3) . .
C73 N3 Zn2 113.4(3) . .
C79 N4 C78 122.3(4) . .
C79 N4 Zn2 124.3(4) . .
C78 N4 Zn2 113.2(3) . .
C49 N5 C48 122.9(5) . .
C49 N5 Zn7 125.5(5) . .
C48 N5 Zn7 111.6(4) . .
C42 N6 C43 123.2(5) . .
C42 N6 Zn7 124.4(4) . .
C43 N6 Zn7 112.2(3) . .
O19 S1 C92 111.8(9) . .
O19 S1 C91 107.7(6) . .
C92 S1 C91 108.0(10) . .
O20 S2 C93 117.5(11) . .
O20 S2 C94 104.5(10) . .
C93 S2 C94 77.1(11) . .
O21 S3 C96 125.7(8) . .
O21 S3 C95 133.6(8) . .
C96 S3 C95 84.9(5) . .
O22 S4 C97 110.6(7) . .
O22 S4 C98 114.2(6) . .
C97 S4 C98 101.5(9) . .
S5A S5B O23 63.5(4) . .
S5A S5B C99 66.9(5) . .
O23 S5B C99 113.7(7) . .
S5A S5B C100 64.9(5) . .
O23 S5B C100 103.1(7) . .
C99 S5B C100 92.5(8) . .
S5B S5A O23 60.6(4) . .
S5B S5A C99 64.9(4) . .
O23 S5A C99 110.2(5) . .
S5B S5A C100 68.4(5) . .
O23 S5A C100 103.6(6) . .
C99 S5A C100 93.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.956(5) .
Zn1 O3 1.987(4) .
Zn1 O19 2.031(6) .
Zn1 N2 2.066(5) .
Zn1 N1 2.111(5) .
Zn2 O15 1.965(4) .
Zn2 O16 1.970(4) .
Zn2 O21 1.988(6) .
Zn2 N3 2.085(5) .
Zn2 N4 2.087(4) .
Zn3 O11 1.914(4) 4_666
Zn3 O33 1.924(3) .
Zn3 O18 1.952(4) 4_665
Zn3 O1 1.980(4) .
Zn3 Zn4 3.1278(9) .
Zn4 O33 1.925(3) .
Zn4 O13 1.939(4) .
Zn4 O7 1.960(4) .
Zn4 O2 2.007(4) .
Zn4 Zn6 3.0818(9) .
Zn5 O33 2.009(3) .
Zn5 O12 2.066(4) 4_666
Zn5 O23 2.095(5) .
Zn5 O14 2.114(4) .
Zn5 O6 2.161(4) 1_545
Zn5 O22 2.186(5) .
Zn5 Zn6 3.1477(10) .
Zn6 O33 1.926(3) .
Zn6 O5 1.941(4) 1_545
Zn6 O8 1.947(4) .
Zn6 O17 1.988(4) 4_665
Zn7 O9 1.955(5) .
Zn7 O10 1.960(5) .
Zn7 O20 1.995(7) .
Zn7 N5 2.100(5) .
Zn7 N6 2.100(5) .
C1 O2 1.241(8) .
C1 O1 1.259(8) .
C1 C2 1.509(7) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C12 1.444(7) .
C5 O3 1.327(5) .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 C8 1.555(8) .
C8 C11 1.539(9) .
C8 C10 1.554(10) .
C8 C9 1.578(11) .
C12 N2 1.320(7) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C13 N2 1.426(6) .
C14 C15 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 N1 1.425(6) .
C19 N1 1.289(7) .
C19 C20 1.465(7) .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C22 C30 1.494(6) .
C23 C24 1.3900 .
C24 C25 1.3900 .
C24 C26 1.582(7) .
C25 O4 1.328(5) .
C26 C27 1.523(11) .
C26 C28 1.527(11) .
C26 C29 1.551(10) .
C30 O6 1.259(7) .
C30 O5 1.271(7) .
C31 O7 1.259(7) .
C31 O8 1.289(7) .
C31 C32 1.483(7) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C34 C42 1.429(7) .
C35 O9 1.338(5) .
C35 C36 1.3900 .
C36 C37 1.3900 .
C36 C38 1.618(10) .
C38 C39 1.50(2) .
C38 C41 1.576(14) .
C38 C40 1.70(2) .
C42 N6 1.280(8) .
C43 C44 1.3900 .
C43 C48 1.3900 .
C43 N6 1.415(6) .
C44 C45 1.3900 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C47 C48 1.3900 .
C48 N5 1.427(6) .
C49 N5 1.288(8) .
C49 C50 1.448(7) .
C50 C51 1.3900 .
C50 C55 1.3900 .
C51 C52 1.3900 .
C52 C53 1.3900 .
C52 C60 1.522(6) .
C53 C54 1.3900 .
C54 C55 1.3900 .
C54 C56 1.559(7) .
C55 O10 1.318(5) .
C56 C57 1.515(9) .
C56 C58 1.521(9) .
C56 C59 1.562(9) .
C60 O12 1.233(7) .
C60 O11 1.282(7) .
C61 O14 1.245(7) .
C61 O13 1.271(7) .
C61 C62 1.515(6) .
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C64 C72 1.4658 .
C65 O15 1.324(4) .
C65 C66 1.3900 .
C66 C67 1.3900 .
C66 C68 1.5797 .
C68 C69 1.5384 .
C68 C71 1.5888 .
C68 C70 1.5973 .
C72 N3 1.309(5) .
C73 C74 1.3900 .
C73 C78 1.3900 .
C73 N3 1.422(5) .
C74 C75 1.3900 .
C75 C76 1.3900 .
C76 C77 1.3900 .
C77 C78 1.3900 .
C78 N4 1.420(5) .
C79 N4 1.290(7) .
C79 C80 1.447(6) .
C80 C81 1.3900 .
C80 C85 1.3900 .
C81 C82 1.3900 .
C82 C83 1.3900 .
C82 C90 1.519(6) .
C83 C84 1.3900 .
C84 C85 1.3900 .
C84 C86 1.570(8) .
C85 O16 1.317(4) .
C86 C88 1.534(12) .
C86 C89 1.540(11) .
C86 C87 1.559(12) .
C90 O17 1.251(7) .
C90 O18 1.259(7) .
C91 S1 1.718(8) .
C92 S1 1.717(10) .
C93 S2 1.726(10) .
C94 S2 1.737(10) .
C95 S3 1.774(8) .
C96 S3 1.766(9) .
C97 S4 1.709(9) .
C98 S4 1.734(9) .
C99 S5B 1.695(9) .
C99 S5A 1.722(8) .
C100 S5A 1.734(8) .
C100 S5B 1.781(9) .
O5 Zn6 1.941(4) 1_565
O6 Zn5 2.161(4) 1_565
O11 Zn3 1.914(4) 4_565
O12 Zn5 2.066(4) 4_565
O17 Zn6 1.988(4) 4_566
O18 Zn3 1.952(4) 4_566
O19 S1 1.480(5) .
O20 S2 1.444(7) .
O21 S3 1.470(7) .
O22 S4 1.467(5) .
O23 S5B 1.468(7) .
O23 S5A 1.508(6) .
S5B S5A 1.394(9) .
