#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:27:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178783 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/37/4103786.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_4103786
loop_
_publ_author_name
'Andrew P. Nelson'
'Omar K. Farha'
'Karen L. Mulfort'
'Joseph T. Hupp'
_publ_contact_author             'Joseph T. Hupp'
_publ_contact_author_email       j-hupp@northwestern.edu
_publ_section_title
;
 Supercritical Processing as a Route to High Internal Surface Areas and
 Permanent Microporosity in Metal-Organic Framework Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              458
_journal_page_last               460
_journal_paper_doi               10.1021/ja808853q
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C106 H83 N8 O29 Zn4'
_chemical_formula_weight         2194.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 117.409(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.275(4)
_cell_length_b                   25.486(4)
_cell_length_c                   49.521(7)
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.29
_cell_volume                     26078(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1842
_diffrn_reflns_av_sigmaI/netI    0.4321
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            241409
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.9135
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    0.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             4508
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.074
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.563
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1340
_refine_ls_number_reflns         63399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.563
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                12538
_reflns_number_total             63399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808853q_si_002.cif
_cod_data_source_block           INSERTSTRUCTURENAMEHERE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4103786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C -0.1006(6) 0.9054(4) 0.8651(3) 0.373(10) Uani 1 1 d .
H1A H -0.1419 0.9214 0.8614 0.560 Uiso 1 1 calc R
H1B H -0.0815 0.8878 0.8850 0.560 Uiso 1 1 calc R
H1C H -0.1079 0.8796 0.8492 0.560 Uiso 1 1 calc R
C2 C -0.1383(4) 0.9945(4) 0.81897(19) 0.236(5) Uani 1 1 d .
H2A H -0.1725 0.9856 0.8248 0.284 Uiso 1 1 calc R
H2B H -0.1576 0.9935 0.7965 0.284 Uiso 1 1 calc R
C3 C -0.1101(4) 1.0561(3) 0.8315(2) 0.272(5) Uani 1 1 d .
H3A H -0.0761 1.0543 0.8527 0.407 Uiso 1 1 calc R
H3B H -0.1456 1.0781 0.8303 0.407 Uiso 1 1 calc R
H3C H -0.0922 1.0712 0.8188 0.407 Uiso 1 1 calc R
C4 C -0.0539(7) 0.9483(4) 0.8650(3) 0.317(8) Uani 1 1 d .
H4A H -0.0558 0.9807 0.8757 0.380 Uiso 1 1 calc R
H4B H -0.0087 0.9359 0.8733 0.380 Uiso 1 1 calc R
C6 C 0.0281(3) 0.97343(17) 0.76943(9) 0.102(2) Uani 1 1 d .
H6 H 0.0658 0.9610 0.7687 0.122 Uiso 1 1 calc R
C7 C 0.0528(5) 1.0555(3) 0.7513(2) 0.266(6) Uani 1 1 d .
H7A H 0.0879 1.0701 0.7702 0.320 Uiso 1 1 calc R
H7B H 0.0732 1.0300 0.7433 0.320 Uiso 1 1 calc R
C8 C 0.0307(5) 1.0941(4) 0.73163(15) 0.345(7) Uani 1 1 d .
H8A H 0.0656 1.1192 0.7357 0.517 Uiso 1 1 calc R
H8B H -0.0046 1.1118 0.7336 0.517 Uiso 1 1 calc R
H8C H 0.0145 1.0801 0.7110 0.517 Uiso 1 1 calc R
C9 C -0.0450(9) 1.0544(4) 0.7670(4) 0.502(16) Uani 1 1 d .
H9A H -0.0312 1.0904 0.7651 0.602 Uiso 1 1 calc R
H9B H -0.0808 1.0474 0.7465 0.602 Uiso 1 1 calc R
C10 C -0.0754(7) 1.0668(7) 0.7758(5) 0.82(3) Uani 1 1 d .
H10A H -0.1118 1.0864 0.7602 1.225 Uiso 1 1 calc R
H10B H -0.0514 1.0896 0.7934 1.225 Uiso 1 1 calc R
H10C H -0.0919 1.0363 0.7821 1.225 Uiso 1 1 calc R
C11 C 0.2253(3) 0.8094(2) 0.90116(13) 0.137(3) Uani 1 1 d .
C12 C 0.2824(3) 0.7931(2) 0.92961(13) 0.138(3) Uani 1 1 d .
C13 C 0.3057(3) 0.8299(2) 0.95545(12) 0.130(2) Uani 1 1 d .
H13 H 0.2844 0.8624 0.9538 0.155 Uiso 1 1 calc R
C14 C 0.3582(3) 0.8164(3) 0.98162(14) 0.161(3) Uani 1 1 d .
C15 C 0.3859(3) 0.7670(3) 0.98570(15) 0.134(3) Uani 1 1 d .
C16 C 0.3656(4) 0.7329(3) 0.96281(18) 0.169(3) Uani 1 1 d .
C17 C 0.3107(3) 0.7425(2) 0.93632(17) 0.217(5) Uani 1 1 d .
H17 H 0.2912 0.7148 0.9222 0.260 Uiso 1 1 calc R
C18 C 0.3894(3) 0.8637(3) 1.00443(13) 0.232(4) Uani 1 1 d .
H18A H 0.3588 0.8931 0.9984 0.349 Uiso 1 1 calc R
H18B H 0.4292 0.8750 1.0039 0.349 Uiso 1 1 calc R
H18C H 0.3997 0.8525 1.0251 0.349 Uiso 1 1 calc R
C19 C 0.3943(4) 0.6739(3) 0.96127(17) 0.283(6) Uani 1 1 d .
H19A H 0.4407 0.6766 0.9674 0.424 Uiso 1 1 calc R
H19B H 0.3716 0.6604 0.9405 0.424 Uiso 1 1 calc R
H19C H 0.3877 0.6501 0.9751 0.424 Uiso 1 1 calc R
C20 C 0.5002(4) 0.7667(3) 1.02032(15) 0.150(3) Uani 1 1 d .
C21 C 0.5545(3) 0.7583(3) 1.05082(13) 0.118(2) Uani 1 1 d .
C22 C 0.5390(3) 0.7352(2) 1.07407(16) 0.113(2) Uani 1 1 d .
C23 C 0.4793(4) 0.7212(3) 1.06550(16) 0.143(3) Uani 1 1 d .
C24 C 0.4210(4) 0.7297(4) 1.0344(2) 0.170(4) Uani 1 1 d .
C25 C 0.6142(3) 0.7739(3) 1.05739(11) 0.132(2) Uani 1 1 d .
H25 H 0.6234 0.7886 1.0421 0.159 Uiso 1 1 calc R
C26 C 0.6637(3) 0.7682(2) 1.08773(10) 0.117(2) Uani 1 1 d .
H26 H 0.7064 0.7798 1.0930 0.141 Uiso 1 1 calc R
C27 C 0.6503(3) 0.7464(2) 1.10932(12) 0.0978(18) Uani 1 1 d .
C28 C 0.5888(3) 0.7286(2) 1.10316(13) 0.103(2) Uani 1 1 d .
C29 C 0.5751(3) 0.7074(2) 1.12543(14) 0.110(2) Uani 1 1 d .
C30 C 0.5152(3) 0.6900(2) 1.11936(14) 0.141(2) Uani 1 1 d .
H30 H 0.5051 0.6746 1.1342 0.170 Uiso 1 1 calc R
C31 C 0.4664(3) 0.6978(3) 1.0865(2) 0.196(4) Uani 1 1 d .
H31 H 0.4237 0.6853 1.0802 0.235 Uiso 1 1 calc R
C32 C 0.7015(3) 0.7415(2) 1.14091(12) 0.0879(18) Uani 1 1 d .
C33 C 0.6298(3) 0.6994(2) 1.15758(15) 0.106(2) Uani 1 1 d .
C34 C 0.7442(2) 0.71108(19) 1.19275(9) 0.0734(15) Uani 1 1 d .
C35 C 0.7583(2) 0.75040(19) 1.21382(11) 0.0823(15) Uani 1 1 d .
C36 C 0.8191(2) 0.74116(18) 1.24194(9) 0.0743(14) Uani 1 1 d .
H36 H 0.8323 0.7661 1.2579 0.089 Uiso 1 1 calc R
C37 C 0.8558(2) 0.69938(16) 1.24566(9) 0.0672(14) Uani 1 1 d .
C38 C 0.8368(2) 0.65996(17) 1.22532(9) 0.0799(15) Uani 1 1 d .
H38 H 0.8615 0.6287 1.2294 0.096 Uiso 1 1 calc R
C39 C 0.7767(2) 0.66628(18) 1.19661(10) 0.0772(15) Uani 1 1 d .
C40 C 0.7217(2) 0.80040(16) 1.20849(10) 0.114(2) Uani 1 1 d .
H40A H 0.7109 0.8137 1.1881 0.171 Uiso 1 1 calc R
H40B H 0.7483 0.8263 1.2238 0.171 Uiso 1 1 calc R
H40C H 0.6818 0.7942 1.2101 0.171 Uiso 1 1 calc R
C41 C 0.7550(2) 0.62076(16) 1.17333(10) 0.1099(19) Uani 1 1 d .
H41A H 0.7106 0.6106 1.1683 0.165 Uiso 1 1 calc R
H41B H 0.7839 0.5907 1.1821 0.165 Uiso 1 1 calc R
H41C H 0.7567 0.6322 1.1548 0.165 Uiso 1 1 calc R
C42 C 0.1144(2) 0.82209(18) 0.77512(8) 0.0711(15) Uani 1 1 d .
C43 C 0.1162(2) 0.81571(17) 0.74487(10) 0.0817(15) Uani 1 1 d .
C44 C 0.1266(2) 0.76403(17) 0.73734(9) 0.0890(16) Uani 1 1 d .
H44 H 0.1374 0.7362 0.7516 0.107 Uiso 1 1 calc R
C45 C 0.1201(2) 0.75490(18) 0.70707(10) 0.0860(16) Uani 1 1 d .
C46 C 0.1059(2) 0.79908(18) 0.68780(9) 0.0697(14) Uani 1 1 d .
C47 C 0.0985(2) 0.84855(18) 0.69688(10) 0.0760(14) Uani 1 1 d .
C48 C 0.1053(2) 0.85765(15) 0.72563(8) 0.0779(16) Uani 1 1 d .
H48 H 0.1024 0.8923 0.7320 0.093 Uiso 1 1 calc R
C49 C 0.1213(3) 0.69783(17) 0.69719(10) 0.124(2) Uani 1 1 d .
H49A H 0.0769 0.6847 0.6860 0.186 Uiso 1 1 calc R
H49B H 0.1454 0.6760 0.7152 0.186 Uiso 1 1 calc R
H49C H 0.1424 0.6965 0.6840 0.186 Uiso 1 1 calc R
C50 C 0.0882(2) 0.89525(15) 0.67463(9) 0.1050(19) Uani 1 1 d .
H50A H 0.1288 0.9025 0.6739 0.158 Uiso 1 1 calc R
H50B H 0.0749 0.9265 0.6818 0.158 Uiso 1 1 calc R
H50C H 0.0546 0.8860 0.6542 0.158 Uiso 1 1 calc R
C51 C 0.0359(4) 0.7727(2) 0.63699(12) 0.0860(18) Uani 1 1 d .
C52 C 0.0216(3) 0.76778(16) 0.60419(10) 0.0771(15) Uani 1 1 d .
C53 C 0.0704(3) 0.7805(2) 0.59638(12) 0.0933(18) Uani 1 1 d .
C54 C 0.1322(4) 0.7948(3) 0.61771(11) 0.118(2) Uani 1 1 d .
C55 C 0.1452(4) 0.8005(2) 0.65095(12) 0.103(2) Uani 1 1 d .
C56 C -0.0409(3) 0.75380(18) 0.58215(11) 0.0911(16) Uani 1 1 d .
H56 H -0.0744 0.7491 0.5878 0.109 Uiso 1 1 calc R
C57 C -0.0537(3) 0.7470(2) 0.55245(11) 0.106(2) Uani 1 1 d .
H57 H -0.0956 0.7369 0.5374 0.127 Uiso 1 1 calc R
C58 C -0.0059(3) 0.7549(2) 0.54507(11) 0.1024(19) Uani 1 1 d .
C59 C 0.0581(3) 0.7734(2) 0.56550(11) 0.1014(18) Uani 1 1 d .
C60 C 0.1075(4) 0.7844(2) 0.55803(15) 0.124(2) Uani 1 1 d .
C61 C 0.1664(3) 0.8056(3) 0.57799(14) 0.166(3) Uani 1 1 d .
H61 H 0.1966 0.8178 0.5715 0.200 Uiso 1 1 calc R
C62 C 0.1796(3) 0.8084(3) 0.61003(12) 0.158(3) Uani 1 1 d .
H62 H 0.2208 0.8195 0.6253 0.189 Uiso 1 1 calc R
C63 C -0.0175(4) 0.7477(3) 0.51216(13) 0.122(2) Uani 1 1 d .
C64 C 0.0933(4) 0.7804(3) 0.52596(12) 0.127(3) Uani 1 1 d .
C65 C 0.0246(3) 0.7370(3) 0.47562(11) 0.1049(19) Uani 1 1 d .
C66 C -0.0007(3) 0.7752(2) 0.45230(12) 0.118(2) Uani 1 1 d .
C67 C -0.0004(3) 0.75913(19) 0.42418(10) 0.1022(19) Uani 1 1 d .
H67 H -0.0131 0.7832 0.4078 0.123 Uiso 1 1 calc R
C68 C 0.0181(3) 0.70935(19) 0.42133(9) 0.0828(16) Uani 1 1 d .
C69 C 0.0408(3) 0.67528(19) 0.44573(11) 0.115(2) Uani 1 1 d .
H69 H 0.0583 0.6425 0.4440 0.138 Uiso 1 1 calc R
C70 C 0.0387(3) 0.6872(2) 0.47266(12) 0.111(2) Uani 1 1 d .
C71 C -0.0203(3) 0.8319(2) 0.45429(12) 0.177(3) Uani 1 1 d .
H71A H -0.0503 0.8323 0.4631 0.266 Uiso 1 1 calc R
H71B H -0.0415 0.8473 0.4339 0.266 Uiso 1 1 calc R
H71C H 0.0183 0.8524 0.4672 0.266 Uiso 1 1 calc R
C72 C 0.0593(3) 0.6477(2) 0.49723(12) 0.168(3) Uani 1 1 d .
H72A H 0.0519 0.6124 0.4884 0.251 Uiso 1 1 calc R
H72B H 0.0341 0.6523 0.5084 0.251 Uiso 1 1 calc R
H72C H 0.1054 0.6523 0.5112 0.251 Uiso 1 1 calc R
C73 C 0.0849(3) 0.68375(18) 0.83723(10) 0.075(2) Uani 1 1 d .
C74 C 0.0961(3) 0.62657(18) 0.84241(9) 0.0721(17) Uani 1 1 d .
C75 C 0.1407(3) 0.60104(17) 0.83787(10) 0.0920(19) Uani 1 1 d .
H75 H 0.1669 0.6215 0.8318 0.110 Uiso 1 1 calc R
C76 C 0.1532(3) 0.54559(19) 0.84125(12) 0.099(2) Uani 1 1 d .
C77 C 0.1128(4) 0.51925(17) 0.84824(10) 0.087(2) Uani 1 1 d .
C78 C 0.0658(3) 0.54070(18) 0.85449(10) 0.0862(19) Uani 1 1 d .
C79 C 0.0591(3) 0.59733(16) 0.85078(8) 0.0826(17) Uani 1 1 d .
H79 H 0.0271 0.6144 0.8544 0.099 Uiso 1 1 calc R
C80 C 0.2014(3) 0.51864(18) 0.83476(15) 0.157(3) Uani 1 1 d .
H80A H 0.2270 0.5447 0.8304 0.236 Uiso 1 1 calc R
H80B H 0.1792 0.4956 0.8171 0.236 Uiso 1 1 calc R
H80C H 0.2301 0.4976 0.8524 0.236 Uiso 1 1 calc R
C81 C 0.0206(3) 0.5111(2) 0.86420(13) 0.155(3) Uani 1 1 d .
H81A H -0.0085 0.4884 0.8475 0.232 Uiso 1 1 calc R
H81B H -0.0049 0.5364 0.8691 0.232 Uiso 1 1 calc R
H81C H 0.0466 0.4896 0.8821 0.232 Uiso 1 1 calc R
C82 C 0.0766(3) 0.43552(15) 0.82103(9) 0.101(2) Uani 1 1 d .
C83 C 0.0783(2) 0.37766(13) 0.82100(8) 0.0580(13) Uani 1 1 d .
C84 C 0.1136(2) 0.35073(14) 0.84889(8) 0.0649(14) Uani 1 1 d .
C85 C 0.1495(3) 0.37867(15) 0.87661(10) 0.1016(19) Uani 1 1 d .
C86 C 0.1489(3) 0.43615(16) 0.87695(10) 0.111(2) Uani 1 1 d .
C87 C 0.0469(2) 0.35021(14) 0.79519(9) 0.0856(17) Uani 1 1 d .
H87 H 0.0230 0.3684 0.7766 0.103 Uiso 1 1 calc R
C88 C 0.0486(2) 0.29468(13) 0.79510(8) 0.0676(14) Uani 1 1 d .
H88 H 0.0267 0.2758 0.7766 0.081 Uiso 1 1 calc R
C89 C 0.0813(2) 0.26911(13) 0.82140(8) 0.0593(13) Uani 1 1 d .
C90 C 0.1167(2) 0.29588(14) 0.84768(8) 0.0601(13) Uani 1 1 d .
C91 C 0.1527(2) 0.26770(14) 0.87633(8) 0.0750(15) Uani 1 1 d .
C92 C 0.1883(2) 0.29610(15) 0.90313(8) 0.0972(19) Uani 1 1 d .
H92 H 0.2154 0.2783 0.9215 0.117 Uiso 1 1 calc R
C93 C 0.1838(3) 0.35106(16) 0.90274(8) 0.115(2) Uani 1 1 d .
H93 H 0.2055 0.3697 0.9214 0.138 Uiso 1 1 calc R
C94 C 0.0762(2) 0.21176(14) 0.82081(9) 0.0666(14) Uani 1 1 d .
C95 C 0.1543(2) 0.21099(15) 0.87622(9) 0.0787(16) Uani 1 1 d .
C96 C 0.1168(2) 0.12756(14) 0.85048(9) 0.0648(14) Uani 1 1 d .
C97 C 0.1837(3) 0.12693(19) 0.82216(13) 0.134(2) Uani 1 1 d .
H97A H 0.1714 0.1107 0.8023 0.201 Uiso 1 1 calc R
H97B H 0.2304 0.1231 0.8350 0.201 Uiso 1 1 calc R
H97C H 0.1723 0.1643 0.8194 0.201 Uiso 1 1 calc R
C98 C 0.1436(3) 0.04540(17) 0.83722(9) 0.0910(18) Uani 1 1 d .
H98 H 0.1618 0.0253 0.8269 0.109 Uiso 1 1 calc R
C99 C 0.0489(2) 0.13446(16) 0.87756(10) 0.0931(16) Uani 1 1 d .
H99A H 0.0796 0.1571 0.8938 0.140 Uiso 1 1 calc R
H99B H 0.0282 0.1105 0.8859 0.140 Uiso 1 1 calc R
H99C H 0.0158 0.1562 0.8617 0.140 Uiso 1 1 calc R
C100 C 0.0851(2) 0.04875(15) 0.86404(8) 0.0758(16) Uani 1 1 d .
H100 H 0.0633 0.0312 0.8736 0.091 Uiso 1 1 calc R
C101 C 0.0845(2) 0.10319(16) 0.86413(8) 0.0621(13) Uani 1 1 d .
C102 C 0.1477(2) 0.09991(17) 0.83742(9) 0.0694(14) Uani 1 1 d .
C103 C 0.1130(2) 0.02009(14) 0.85192(9) 0.0627(14) Uani 1 1 d .
C104 C 0.1159(3) 0.96186(15) 0.85437(10) 0.0785(16) Uani 1 1 d .
C105 C -0.0800(3) 0.80585(18) 0.77401(10) 0.0759(16) Uani 1 1 d .
C106 C 0.0254(3) 0.8052(2) 0.89297(11) 0.0742(15) Uani 1 1 d .
C107 C -0.0678(4) 0.9320(3) 0.81536(17) 0.163(3) Uani 1 1 d .
H107 H -0.0915 0.9382 0.7941 0.196 Uiso 1 1 calc R
N1 N 0.4396(3) 0.7521(2) 1.01446(12) 0.134(2) Uani 1 1 d .
N2 N 0.6874(2) 0.71939(15) 1.16267(9) 0.0761(12) Uani 1 1 d .
N3 N 0.0954(3) 0.79030(16) 0.65730(9) 0.0885(14) Uani 1 1 d .
N4 N 0.0329(3) 0.75756(18) 0.50526(9) 0.1127(16) Uani 1 1 d .
N5 N 0.1138(2) 0.46158(11) 0.84867(7) 0.1032(16) Uani 1 1 d .
N6 N 0.11772(18) 0.18513(10) 0.84922(7) 0.0662(11) Uani 1 1 d .
N7 N 0.0101(3) 1.02583(17) 0.75992(9) 0.1176(17) Uani 1 1 d .
N8 N -0.0846(3) 0.9546(3) 0.83234(12) 0.145(2) Uani 1 1 d .
O1 O 0.07715(14) 0.82393(8) 0.83584(5) 0.0747(9) Uani 1 1 d .
O2 O 0.21367(19) 0.77939(14) 0.87709(10) 0.205(3) Uani 1 1 d .
O3 O 0.19324(16) 0.84840(11) 0.90052(6) 0.0930(11) Uani 1 1 d .
O4 O 0.5107(2) 0.7842(2) 0.99960(9) 0.189(2) Uani 1 1 d .
O5 O 0.3642(3) 0.7190(2) 1.02821(11) 0.198(2) Uani 1 1 d .
O6 O 0.7585(2) 0.75738(13) 1.14867(7) 0.1055(13) Uani 1 1 d .
O7 O 0.6188(2) 0.67940(18) 1.17604(9) 0.1451(18) Uani 1 1 d .
O8 O 0.14228(17) 0.78638(10) 0.79513(6) 0.1007(12) Uani 1 1 d .
O9 O 0.08949(14) 0.86413(10) 0.77848(5) 0.0662(9) Uani 1 1 d .
O10 O -0.0053(2) 0.76186(13) 0.64452(7) 0.1074(14) Uani 1 1 d .
O11 O 0.1985(2) 0.81379(18) 0.66979(8) 0.1398(17) Uani 1 1 d .
O12 O -0.0714(2) 0.73121(16) 0.49225(7) 0.1286(15) Uani 1 1 d .
O13 O 0.1310(2) 0.7844(2) 0.51744(8) 0.172(2) Uani 1 1 d .
O14 O 0.0362(2) 0.70471(11) 0.83753(7) 0.0907(13) Uani 1 1 d .
O15 O 0.12872(17) 0.70854(12) 0.83406(6) 0.0833(11) Uani 1 1 d .
O16 O 0.1825(2) 0.46277(11) 0.89929(6) 0.157(2) Uani 1 1 d .
O17 O 0.04164(17) 0.46106(9) 0.79768(6) 0.1051(13) Uani 1 1 d .
O18 O 0.18852(15) 0.18467(10) 0.89913(6) 0.0886(11) Uani 1 1 d .
O19 O 0.04306(14) 0.18521(9) 0.79856(5) 0.0773(10) Uani 1 1 d .
O20 O -0.00315(15) 0.77747(10) 0.87015(6) 0.0817(10) Uani 1 1 d .
O21 O 0.06110(17) 0.84547(12) 0.89561(6) 0.0924(12) Uani 1 1 d .
O22 O -0.03948(15) 0.83752(12) 0.77306(5) 0.0766(10) Uani 1 1 d .
O23 O -0.07185(13) 0.77875(10) 0.79784(6) 0.0748(9) Uani 1 1 d .
O24 O 0.12051(18) 0.93572(10) 0.83308(7) 0.1099(13) Uani 1 1 d .
O25 O 0.10663(16) 0.94085(10) 0.87448(6) 0.0895(11) Uani 1 1 d .
O26 O 0.00118(19) 0.94235(13) 0.77850(8) 0.1173(15) Uani 1 1 d .
O27 O -0.01867(18) 0.89957(12) 0.82515(6) 0.0945(11) Uani 1 1 d .
O29 O 0.2215(3) 0.8499(4) 0.84169(13) 0.356(5) Uani 1 1 d .
Zn1 Zn 0.14907(3) 0.784155(17) 0.835574(9) 0.06937(19) Uani 1 1 d .
Zn2 Zn 0.03948(3) 0.877623(16) 0.801955(9) 0.06340(17) Uani 1 1 d .
Zn3 Zn 0.01174(3) 0.777221(17) 0.833943(9) 0.07028(19) Uani 1 1 d .
Zn4 Zn 0.10521(3) 0.865290(16) 0.872418(9) 0.06876(19) Uani 1 1 d .
O28 O 0.2664(6) 0.7164(5) 0.84735(19) 0.663(12) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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_3
C4 C1 H1A 109.5 .
C4 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C4 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
N8 C2 C3 111.0(7) .
N8 C2 H2A 109.4 .
C3 C2 H2A 109.4 .
N8 C2 H2B 109.4 .
C3 C2 H2B 109.4 .
H2A C2 H2B 108.0 .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
N8 C4 C1 95.6(11) .
N8 C4 H4A 112.6 .
C1 C4 H4A 112.6 .
N8 C4 H4B 112.6 .
C1 C4 H4B 112.6 .
H4A C4 H4B 110.1 .
O26 C6 N7 127.8(6) .
O26 C6 H6 116.1 .
N7 C6 H6 116.1 .
C8 C7 N7 121.2(10) .
C8 C7 H7A 107.0 .
N7 C7 H7A 107.0 .
C8 C7 H7B 107.0 .
N7 C7 H7B 107.0 .
H7A C7 H7B 106.8 .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C10 C9 N7 167.0(18) .
C10 C9 H9A 94.0 .
N7 C9 H9A 94.0 .
C10 C9 H9B 94.0 .
N7 C9 H9B 94.0 .
H9A C9 H9B 103.1 .
C9 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C9 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
O3 C11 O2 124.5(5) .
O3 C11 C12 121.1(5) .
O2 C11 C12 114.4(5) .
C17 C12 C13 115.4(5) .
C17 C12 C11 126.4(5) .
C13 C12 C11 117.3(5) .
C14 C13 C12 118.7(6) .
C14 C13 H13 120.7 .
C12 C13 H13 120.7 .
C13 C14 C15 121.6(6) .
C13 C14 C18 113.9(7) .
C15 C14 C18 124.0(6) .
C16 C15 C14 120.6(6) .
C16 C15 N1 118.4(7) .
C14 C15 N1 120.9(6) .
C15 C16 C17 120.7(7) .
C15 C16 C19 129.5(7) .
C17 C16 C19 109.6(7) .
C16 C17 C12 121.0(6) .
C16 C17 H17 119.5 .
C12 C17 H17 119.5 .
C14 C18 H18A 109.5 .
C14 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C14 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C16 C19 H19A 109.5 .
C16 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C16 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
O4 C20 N1 120.2(6) .
O4 C20 C21 119.8(8) .
N1 C20 C21 119.9(7) .
C25 C21 C20 120.8(7) .
C25 C21 C22 122.0(6) .
C20 C21 C22 117.0(7) .
C23 C22 C28 124.2(8) .
C23 C22 C21 117.5(7) .
C28 C22 C21 118.2(6) .
C22 C23 C31 116.9(8) .
C22 C23 C24 127.5(8) .
C31 C23 C24 115.5(8) .
O5 C24 N1 124.5(9) .
O5 C24 C23 124.7(9) .
N1 C24 C23 110.8(7) .
C21 C25 C26 118.3(6) .
C21 C25 H25 120.9 .
C26 C25 H25 120.9 .
C27 C26 C25 120.4(6) .
C27 C26 H26 119.8 .
C25 C26 H26 119.8 .
C26 C27 C28 122.9(5) .
C26 C27 C32 120.2(6) .
C28 C27 C32 116.9(5) .
C22 C28 C29 119.1(7) .
C22 C28 C27 118.1(6) .
C29 C28 C27 122.6(6) .
C30 C29 C28 122.5(6) .
C30 C29 C33 117.7(6) .
C28 C29 C33 119.6(6) .
C29 C30 C31 112.4(6) .
C29 C30 H30 123.8 .
C31 C30 H30 123.8 .
C23 C31 C30 124.5(7) .
C23 C31 H31 117.7 .
C30 C31 H31 117.7 .
O6 C32 N2 119.0(5) .
O6 C32 C27 121.2(6) .
N2 C32 C27 119.8(5) .
O7 C33 N2 125.1(6) .
O7 C33 C29 119.6(7) .
N2 C33 C29 115.2(6) .
C39 C34 C35 126.5(4) .
C39 C34 N2 116.8(4) .
C35 C34 N2 116.8(4) .
C34 C35 C36 113.0(4) .
C34 C35 C40 125.0(4) .
C36 C35 C40 121.7(4) .
C37 C36 C35 122.4(4) .
C37 C36 H36 118.8 .
C35 C36 H36 118.8 .
C36 C37 C38 121.8(4) .
C36 C37 C105 119.9(4) 4_676
C38 C37 C105 118.3(4) 4_676
C37 C38 C39 118.7(4) .
C37 C38 H38 120.6 .
C39 C38 H38 120.6 .
C34 C39 C38 117.1(4) .
C34 C39 C41 124.5(4) .
C38 C39 C41 118.4(4) .
C35 C40 H40A 109.5 .
C35 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C35 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C39 C41 H41A 109.5 .
C39 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C39 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
O9 C42 O8 126.9(3) .
O9 C42 C43 116.1(4) .
O8 C42 C43 116.7(4) .
C48 C43 C44 122.6(4) .
C48 C43 C42 121.1(4) .
C44 C43 C42 116.2(4) .
C43 C44 C45 118.0(4) .
C43 C44 H44 121.0 .
C45 C44 H44 121.0 .
C46 C45 C44 116.7(4) .
C46 C45 C49 124.8(4) .
C44 C45 C49 118.1(4) .
C47 C46 C45 122.3(4) .
C47 C46 N3 120.1(4) .
C45 C46 N3 117.5(4) .
C46 C47 C48 121.4(4) .
C46 C47 C50 117.9(4) .
C48 C47 C50 120.5(4) .
C43 C48 C47 118.8(4) .
C43 C48 H48 120.6 .
C47 C48 H48 120.6 .
C45 C49 H49A 109.5 .
C45 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C45 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C47 C50 H50A 109.5 .
C47 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C47 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
O10 C51 N3 122.0(5) .
O10 C51 C52 120.0(6) .
N3 C51 C52 118.0(5) .
C53 C52 C56 121.9(5) .
C53 C52 C51 118.4(5) .
C56 C52 C51 119.7(6) .
C54 C53 C52 122.8(5) .
C54 C53 C59 118.3(6) .
C52 C53 C59 118.6(6) .
C62 C54 C53 122.8(5) .
C62 C54 C55 119.2(6) .
C53 C54 C55 117.7(6) .
O11 C55 N3 123.9(5) .
O11 C55 C54 118.6(7) .
N3 C55 C54 117.5(6) .
C57 C56 C52 120.1(5) .
C57 C56 H56 120.0 .
C52 C56 H56 120.0 .
C58 C57 C56 118.5(6) .
C58 C57 H57 120.7 .
C56 C57 H57 120.7 .
C57 C58 C59 125.4(5) .
C57 C58 C63 120.7(6) .
C59 C58 C63 113.9(6) .
C60 C59 C53 118.5(6) .
C60 C59 C58 126.4(6) .
C53 C59 C58 115.1(6) .
C61 C60 C59 124.0(6) .
C61 C60 C64 117.2(6) .
C59 C60 C64 118.2(7) .
C60 C61 C62 115.9(6) .
C60 C61 H61 122.0 .
C62 C61 H61 122.0 .
C54 C62 C61 119.5(6) .
C54 C62 H62 120.2 .
C61 C62 H62 120.2 .
O12 C63 N4 121.2(5) .
O12 C63 C58 119.8(6) .
N4 C63 C58 118.9(5) .
O13 C64 N4 116.2(6) .
O13 C64 C60 124.5(7) .
N4 C64 C60 117.4(6) .
C70 C65 C66 126.6(5) .
C70 C65 N4 121.1(5) .
C66 C65 N4 112.3(5) .
C65 C66 C67 113.7(5) .
C65 C66 C71 128.4(5) .
C67 C66 C71 117.4(5) .
C68 C67 C66 120.0(4) .
C68 C67 H67 120.0 .
C66 C67 H67 120.0 .
C67 C68 C69 120.3(4) .
C67 C68 C106 119.4(4) 4_575
C69 C68 C106 119.3(5) 4_575
C70 C69 C68 122.3(5) .
C70 C69 H69 118.8 .
C68 C69 H69 118.8 .
C65 C70 C69 115.5(5) .
C65 C70 C72 124.0(5) .
C69 C70 C72 120.1(5) .
C66 C71 H71A 109.5 .
C66 C71 H71B 109.5 .
H71A C71 H71B 109.5 .
C66 C71 H71C 109.5 .
H71A C71 H71C 109.5 .
H71B C71 H71C 109.5 .
C70 C72 H72A 109.5 .
C70 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C70 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
O15 C73 O14 124.7(5) .
O15 C73 C74 115.1(6) .
O14 C73 C74 120.1(6) .
C75 C74 C79 116.3(5) .
C75 C74 C73 122.8(5) .
C79 C74 C73 120.9(6) .
C74 C75 C76 126.5(6) .
C74 C75 H75 116.8 .
C76 C75 H75 116.8 .
C77 C76 C75 113.4(6) .
C77 C76 C80 121.7(5) .
C75 C76 C80 124.6(6) .
C76 C77 C78 126.1(5) .
C76 C77 N5 120.1(6) .
C78 C77 N5 113.8(6) .
C77 C78 C79 114.5(5) .
C77 C78 C81 127.0(5) .
C79 C78 C81 118.5(6) .
C74 C79 C78 123.0(5) .
C74 C79 H79 118.5 .
C78 C79 H79 118.5 .
C76 C80 H80A 109.5 .
C76 C80 H80B 109.5 .
H80A C80 H80B 109.5 .
C76 C80 H80C 109.5 .
H80A C80 H80C 109.5 .
H80B C80 H80C 109.5 .
C78 C81 H81A 109.5 .
C78 C81 H81B 109.5 .
H81A C81 H81B 109.5 .
C78 C81 H81C 109.5 .
H81A C81 H81C 109.5 .
H81B C81 H81C 109.5 .
O17 C82 N5 120.2(3) .
O17 C82 C83 121.8(3) .
N5 C82 C83 118.0(3) .
C87 C83 C84 119.6(3) .
C87 C83 C82 121.3(3) .
C84 C83 C82 119.1(3) .
C90 C84 C85 121.3(3) .
C90 C84 C83 117.3(3) .
C85 C84 C83 121.1(3) .
C93 C85 C84 118.9(3) .
C93 C85 C86 120.7(4) .
C84 C85 C86 120.4(4) .
O16 C86 N5 118.6(4) .
O16 C86 C85 124.0(4) .
N5 C86 C85 116.9(4) .
C83 C87 C88 121.4(4) .
C83 C87 H87 119.3 .
C88 C87 H87 119.3 .
C89 C88 C87 119.2(4) .
C89 C88 H88 120.4 .
C87 C88 H88 120.4 .
C88 C89 C90 120.7(3) .
C88 C89 C94 117.5(3) .
C90 C89 C94 121.8(3) .
C89 C90 C84 121.4(3) .
C89 C90 C91 120.4(3) .
C84 C90 C91 117.8(3) .
C92 C91 C95 121.0(4) .
C92 C91 C90 119.4(3) .
C95 C91 C90 119.5(3) .
C91 C92 C93 119.7(3) .
C91 C92 H92 120.2 .
C93 C92 H92 120.2 .
C85 C93 C92 122.4(4) .
C85 C93 H93 118.8 .
C92 C93 H93 118.8 .
O19 C94 C89 125.7(3) .
O19 C94 N6 118.5(3) .
C89 C94 N6 115.7(3) .
O18 C95 N6 118.6(3) .
O18 C95 C91 122.9(4) .
N6 C95 C91 118.4(3) .
C101 C96 C102 121.9(4) .
C101 C96 N6 119.7(4) .
C102 C96 N6 118.3(4) .
C102 C97 H97A 109.5 .
C102 C97 H97B 109.5 .
H97A C97 H97B 109.5 .
C102 C97 H97C 109.5 .
H97A C97 H97C 109.5 .
H97B C97 H97C 109.5 .
C103 C98 C102 120.7(4) .
C103 C98 H98 119.7 .
C102 C98 H98 119.7 .
C101 C99 H99A 109.5 .
C101 C99 H99B 109.5 .
H99A C99 H99B 109.5 .
C101 C99 H99C 109.5 .
H99A C99 H99C 109.5 .
H99B C99 H99C 109.5 .
C103 C100 C101 125.0(5) .
C103 C100 H100 117.5 .
C101 C100 H100 117.5 .
C96 C101 C100 116.3(4) .
C96 C101 C99 121.1(4) .
C100 C101 C99 122.7(4) .
C96 C102 C98 117.9(4) .
C96 C102 C97 122.1(4) .
C98 C102 C97 119.9(5) .
C100 C103 C98 117.9(4) .
C100 C103 C104 122.6(4) 1_545
C98 C103 C104 119.4(4) 1_545
O25 C104 O24 123.1(4) .
O25 C104 C103 118.7(4) 1_565
O24 C104 C103 117.7(4) 1_565
O22 C105 O23 125.1(4) .
O22 C105 C37 117.3(4) 4_475
O23 C105 C37 117.6(4) 4_475
O20 C106 O21 126.8(5) .
O20 C106 C68 117.3(5) 4_576
O21 C106 C68 115.9(4) 4_576
N8 C107 O27 123.0(7) .
N8 C107 H107 118.5 .
O27 C107 H107 118.5 .
C20 N1 C24 127.1(6) .
C20 N1 C15 118.9(6) .
C24 N1 C15 113.6(7) .
C33 N2 C32 125.6(5) .
C33 N2 C34 119.0(4) .
C32 N2 C34 114.9(4) .
C51 N3 C55 125.4(5) .
C51 N3 C46 116.9(5) .
C55 N3 C46 117.7(5) .
C63 N4 C64 124.2(5) .
C63 N4 C65 116.1(5) .
C64 N4 C65 119.4(5) .
C82 N5 C86 124.4(3) .
C82 N5 C77 117.4(3) .
C86 N5 C77 118.1(3) .
C95 N6 C94 123.6(3) .
C95 N6 C96 116.8(3) .
C94 N6 C96 119.3(3) .
C6 N7 C7 116.6(6) .
C6 N7 C9 119.2(6) .
C7 N7 C9 122.4(6) .
C107 N8 C4 124.6(8) .
C107 N8 C2 118.6(6) .
C4 N8 C2 116.6(7) .
Zn3 O1 Zn4 107.79(14) .
Zn3 O1 Zn1 110.04(10) .
Zn4 O1 Zn1 111.53(13) .
Zn3 O1 Zn2 110.54(13) .
Zn4 O1 Zn2 103.81(10) .
Zn1 O1 Zn2 112.87(13) .
C11 O2 Zn1 131.3(3) .
C11 O3 Zn4 129.0(3) .
C42 O8 Zn1 126.3(3) .
C42 O9 Zn2 129.8(3) .
C73 O14 Zn3 129.6(4) .
C73 O15 Zn1 132.3(3) .
C106 O20 Zn3 125.9(3) .
C106 O21 Zn4 130.1(3) .
C105 O22 Zn2 138.9(3) .
C105 O23 Zn3 120.7(3) .
C104 O24 Zn2 121.3(3) .
C104 O25 Zn4 113.3(3) .
C6 O26 Zn2 126.1(4) .
C107 O27 Zn2 127.3(4) .
O2 Zn1 O8 139.8(2) .
O2 Zn1 O1 106.06(16) .
O8 Zn1 O1 109.16(11) .
O2 Zn1 O15 92.00(15) .
O8 Zn1 O15 94.89(12) .
O1 Zn1 O15 108.27(13) .
O2 Zn1 O29 74.8(2) .
O8 Zn1 O29 79.66(17) .
O1 Zn1 O29 101.5(2) .
O15 Zn1 O29 149.9(2) .
O2 Zn1 O28 64.35(19) .
O8 Zn1 O28 81.60(18) .
O1 Zn1 O28 169.17(18) .
O15 Zn1 O28 68.5(2) .
O29 Zn1 O28 81.4(3) .
O26 Zn2 O22 89.36(14) .
O26 Zn2 O9 91.57(14) .
O22 Zn2 O9 94.82(11) .
O26 Zn2 O1 162.99(13) .
O22 Zn2 O1 98.70(11) .
O9 Zn2 O1 102.57(11) .
O26 Zn2 O27 82.88(14) .
O22 Zn2 O27 85.47(12) .
O9 Zn2 O27 174.44(11) .
O1 Zn2 O27 82.86(12) .
O26 Zn2 O24 82.39(13) .
O22 Zn2 O24 170.99(11) .
O9 Zn2 O24 89.05(12) .
O1 Zn2 O24 88.36(9) .
O27 Zn2 O24 89.89(12) .
O26 Zn2 Zn4 126.75(11) .
O22 Zn2 Zn4 124.22(8) .
O9 Zn2 Zn4 120.81(7) .
O1 Zn2 Zn4 37.02(6) .
O27 Zn2 Zn4 63.01(8) .
O24 Zn2 Zn4 59.56(7) .
O1 Zn3 O14 113.73(15) .
O1 Zn3 O23 118.21(11) .
O14 Zn3 O23 103.46(13) .
O1 Zn3 O20 115.09(11) .
O14 Zn3 O20 95.01(13) .
O23 Zn3 O20 108.36(13) .
O1 Zn3 Zn4 36.44(7) .
O14 Zn3 Zn4 123.19(11) .
O23 Zn3 Zn4 132.35(8) .
O20 Zn3 Zn4 78.83(9) .
O21 Zn4 O3 101.10(14) .
O21 Zn4 O25 103.36(14) .
O3 Zn4 O25 101.46(13) .
O21 Zn4 O1 111.90(12) .
O3 Zn4 O1 110.14(12) .
O25 Zn4 O1 125.81(10) .
O21 Zn4 Zn3 76.14(9) .
O3 Zn4 Zn3 119.74(9) .
O25 Zn4 Zn3 138.32(9) .
O1 Zn4 Zn3 35.77(9) .
O21 Zn4 Zn2 124.92(10) .
O3 Zn4 Zn2 130.08(10) .
O25 Zn4 Zn2 86.92(8) .
O1 Zn4 Zn2 39.16(6) .
Zn3 Zn4 Zn2 62.617(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C4 1.544(15) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 N8 1.508(7) .
C2 C3 1.704(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 N8 1.444(11) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C6 O26 1.217(6) .
C6 N7 1.414(5) .
C6 H6 0.9500 .
C7 C8 1.310(8) .
C7 N7 1.462(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.04(3) .
C9 N7 1.647(11) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 O3 1.235(5) .
C11 O2 1.335(6) .
C11 C12 1.482(6) .
C12 C17 1.417(7) .
C12 C13 1.473(6) .
C13 C14 1.353(7) .
C13 H13 0.9500 .
C14 C15 1.386(7) .
C14 C18 1.583(7) .
C15 C16 1.330(8) .
C15 N1 1.448(7) .
C16 C17 1.367(7) .
C16 C19 1.662(9) .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O4 1.242(7) .
C20 N1 1.354(8) .
C20 C21 1.472(7) .
C21 C25 1.334(7) .
C21 C22 1.478(7) .
C22 C23 1.303(8) .
C22 C28 1.381(7) .
C23 C31 1.349(8) .
C23 C24 1.528(10) .
C24 O5 1.242(8) .
C24 N1 1.373(8) .
C25 C26 1.418(6) .
C25 H25 0.9500 .
C26 C27 1.363(6) .
C26 H26 0.9500 .
C27 C28 1.396(7) .
C27 C32 1.471(6) .
C28 C29 1.390(7) .
C29 C30 1.359(7) .
C29 C33 1.527(7) .
C30 C31 1.507(8) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 O6 1.266(5) .
C32 N2 1.382(6) .
C33 O7 1.174(6) .
C33 N2 1.346(6) .
C34 C39 1.334(5) .
C34 C35 1.373(5) .
C34 N2 1.482(5) .
C35 C36 1.477(5) .
C35 C40 1.487(5) .
C36 C37 1.324(5) .
C36 H36 0.9500 .
C37 C38 1.345(5) .
C37 C105 1.513(6) 4_676
C38 C39 1.474(5) .
C38 H38 0.9500 .
C39 C41 1.547(5) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 O9 1.265(5) .
C42 O8 1.281(4) .
C42 C43 1.527(5) .
C43 C48 1.375(5) .
C43 C44 1.419(5) .
C44 C45 1.455(5) .
C44 H44 0.9500 .
C45 C46 1.413(5) .
C45 C49 1.539(5) .
C46 C47 1.376(5) .
C46 N3 1.432(5) .
C47 C48 1.378(5) .
C47 C50 1.564(5) .
C48 H48 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 O10 1.212(6) .
C51 N3 1.360(6) .
C51 C52 1.505(6) .
C52 C53 1.396(6) .
C52 C56 1.405(6) .
C53 C54 1.385(7) .
C53 C59 1.432(6) .
C54 C62 1.367(7) .
C54 C55 1.537(7) .
C55 O11 1.208(6) .
C55 N3 1.357(6) .
C56 C57 1.371(6) .
C56 H56 0.9500 .
C57 C58 1.337(6) .
C57 H57 0.9500 .
C58 C59 1.442(7) .
C58 C63 1.535(7) .
C59 C60 1.389(7) .
C60 C61 1.379(7) .
C60 C64 1.469(7) .
C61 C62 1.472(7) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 O12 1.258(6) .
C63 N4 1.389(6) .
C64 O13 1.140(6) .
C64 N4 1.428(6) .
C65 C70 1.336(6) .
C65 C66 1.415(6) .
C65 N4 1.485(6) .
C66 C67 1.455(6) .
C66 C71 1.532(6) .
C67 C68 1.368(5) .
C67 H67 0.9500 .
C68 C69 1.380(5) .
C68 C106 1.536(6) 4_575
C69 C70 1.389(6) .
C69 H69 0.9500 .
C70 C72 1.478(6) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 O15 1.269(6) .
C73 O14 1.261(6) .
C73 C74 1.482(6) .
C74 C75 1.329(6) .
C74 C79 1.341(6) .
C75 C76 1.437(6) .
C75 H75 0.9500 .
C76 C77 1.326(7) .
C76 C80 1.471(7) .
C77 C78 1.379(7) .
C77 N5 1.470(5) .
C78 C79 1.454(5) .
C78 C81 1.539(7) .
C79 H79 0.9500 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 O17 1.248(4) .
C82 N5 1.405(4) .
C82 C83 1.475(5) .
C83 C87 1.340(4) .
C83 C84 1.418(4) .
C84 C90 1.403(4) .
C84 C85 1.426(5) .
C85 C93 1.362(5) .
C85 C86 1.465(5) .
C86 O16 1.224(4) .
C86 N5 1.412(5) .
C87 C88 1.416(4) .
C87 H87 0.9500 .
C88 C89 1.337(4) .
C88 H88 0.9500 .
C89 C90 1.360(4) .
C89 C94 1.466(5) .
C90 C91 1.462(4) .
C91 C92 1.400(4) .
C91 C95 1.446(5) .
C92 C93 1.404(5) .
C92 H92 0.9500 .
C93 H93 0.9500 .
C94 O19 1.218(4) .
C94 N6 1.457(4) .
C95 O18 1.241(4) .
C95 N6 1.378(4) .
C96 C101 1.370(5) .
C96 C102 1.364(5) .
C96 N6 1.469(4) .
C97 C102 1.526(6) .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 C103 1.389(6) .
C98 C102 1.392(5) .
C98 H98 0.9500 .
C99 C101 1.505(5) .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 C103 1.294(5) .
C100 C101 1.388(5) .
C100 H100 0.9500 .
C103 C104 1.488(5) 1_545
C104 O25 1.234(4) .
C104 O24 1.293(4) .
C104 C103 1.488(5) 1_565
C105 O22 1.259(5) .
C105 O23 1.303(4) .
C105 C37 1.513(6) 4_475
C106 O20 1.236(5) .
C106 O21 1.288(5) .
C106 C68 1.536(6) 4_576
C107 N8 1.223(6) .
C107 O27 1.309(6) .
C107 H107 0.9500 .
O1 Zn3 1.900(3) .
O1 Zn4 1.931(2) .
O1 Zn1 1.962(3) .
O1 Zn2 2.026(2) .
O2 Zn1 1.912(4) .
O3 Zn4 1.922(3) .
O8 Zn1 1.936(3) .
O9 Zn2 2.017(3) .
O14 Zn3 1.918(3) .
O15 Zn1 1.978(3) .
O20 Zn3 1.977(3) .
O21 Zn4 1.927(3) .
O22 Zn2 2.012(3) .
O23 Zn3 1.944(3) .
O24 Zn2 2.334(3) .
O25 Zn4 1.928(2) .
O26 Zn2 1.978(3) .
O27 Zn2 2.213(4) .
O29 Zn1 2.296(7) .
Zn1 O28 3.052(15) .
Zn2 Zn4 3.1146(7) .
Zn3 Zn4 3.0959(7) .
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
1 -0.015 -0.007 -0.006 18172.0 6280.8
