#------------------------------------------------------------------------------
#$Date: 2016-03-22 20:09:53 +0100 (mar 22 de mar de 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121234.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_4121234
loop_
_publ_author_name
'Lujia Liu'
'Kristina Konstas'
'Matthew R. Hill'
'Shane G. Telfer'
_publ_section_title
;
 Programmed Pore Architectures in Modular Quaternary Metal-Organic
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17731
_journal_page_last               17734
_journal_paper_doi               10.1021/ja4100244
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C47 H26 O13 Zn4'
_chemical_formula_weight         1060.16
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   60.2324(11)
_cell_length_b                   60.2324(11)
_cell_length_c                   60.2324(11)
_cell_measurement_reflns_used    169547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.13
_cell_measurement_theta_min      6.57
_cell_volume                     218520(7)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            1694151
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.043
_diffrn_reflns_theta_min         6.573
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.387
_exptl_crystal_description       block
_exptl_crystal_F_000             25536
_exptl_crystal_size_max          1.204
_exptl_crystal_size_mid          1.115
_exptl_crystal_size_min          1.009
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         31006
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1782P)²+42.6736P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2387
_refine_ls_wR_factor_ref         0.2463
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                26849
_reflns_number_total             31006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4100244_si_002_1.cif
_cod_data_source_block           MUF-7a
_cod_original_cell_volume        218520(12)
_cod_database_code               4121234
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.472
_shelx_estimated_absorpt_t_max   0.525
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.03762(2) 0.08994(2) 0.25814(2) 0.0668(2) Uani 1 1 d . . .
Zn2 Zn 0.00867(2) 0.12409(2) 0.28669(2) 0.0729(2) Uani 1 1 d . . .
Zn3 Zn -0.01488(2) 0.08638(2) 0.25848(2) 0.0726(2) Uani 1 1 d . . .
Zn4 Zn 0.00868(2) 0.12721(2) 0.23480(2) 0.0779(2) Uani 1 1 d . . .
O1 O 0.01028(6) 0.10681(5) 0.25944(6) 0.0642(8) Uani 1 1 d . U .
O72 O 0.03457(11) 0.12022(11) 0.30401(12) 0.123(2) Uani 1 1 d . U .
O71 O 0.05612(10) 0.09594(10) 0.28336(10) 0.1120(17) Uani 1 1 d . U .
O61 O -0.03309(11) 0.09218(10) 0.23221(11) 0.1150(18) Uani 1 1 d . U .
O62 O -0.01875(12) 0.12426(13) 0.21913(14) 0.143(3) Uani 1 1 d . U .
O52 O -0.03429(13) 0.09101(14) 0.28282(13) 0.144(2) Uani 1 1 d . U .
O51 O -0.01799(11) 0.11942(11) 0.30282(13) 0.127(2) Uani 1 1 d . U .
O11 O 0.00751(13) 0.15751(8) 0.24392(11) 0.128(2) Uani 1 1 d . U .
O12 O 0.00694(11) 0.15642(8) 0.28114(10) 0.1067(16) Uani 1 1 d . U .
O22 O -0.00478(11) 0.05658(8) 0.25553(14) 0.134(2) Uani 1 1 d . U .
O21 O 0.03339(10) 0.05762(7) 0.25586(10) 0.1043(15) Uani 1 1 d . U .
O31 O 0.05474(10) 0.09734(10) 0.23188(10) 0.1093(17) Uani 1 1 d . U .
O32 O 0.03351(13) 0.12422(14) 0.21571(13) 0.143(2) Uani 1 1 d . U .
C71 C 0.05194(16) 0.10890(14) 0.30048(16) 0.109(2) Uani 1 1 d . U .
C72 C 0.07023(16) 0.11088(14) 0.31699(15) 0.115(3) Uani 1 1 d . U .
C75 C 0.10450(17) 0.11567(16) 0.34841(19) 0.135(4) Uani 1 1 d . U .
C85 C 0.12277(19) 0.11805(18) 0.36462(19) 0.140(4) Uani 1 1 d . U .
C86 C 0.12397(19) 0.13741(18) 0.37856(19) 0.143(4) Uani 1 1 d . U .
H86 H 0.1139 0.1489 0.3766 0.172 Uiso 1 1 calc R U .
C84 C 0.13772(19) 0.1014(2) 0.3675(2) 0.146(4) Uani 1 1 d . U .
H84 H 0.1368 0.0889 0.3585 0.176 Uiso 1 1 calc R U .
C83 C 0.15470(19) 0.10273(18) 0.38382(19) 0.136(4) Uani 1 1 d . U .
C65 C -0.08512(17) 0.11379(17) 0.17169(18) 0.131(4) Uani 1 1 d . U .
C62 C -0.05125(16) 0.11058(16) 0.20336(16) 0.116(3) Uani 1 1 d . U .
C61 C -0.03339(15) 0.10837(16) 0.21918(17) 0.111(2) Uani 1 1 d . U .
C51 C -0.03440(16) 0.10605(17) 0.29849(17) 0.116(3) Uani 1 1 d . U .
C52 C -0.05381(15) 0.10693(17) 0.31302(16) 0.118(3) Uani 1 1 d . U .
C57 C -0.0715(2) 0.0938(3) 0.3096(3) 0.185(5) Uani 1 1 d . U .
H57 H -0.0712 0.0832 0.2983 0.222 Uiso 1 1 calc R U .
C56 C -0.0906(2) 0.0961(2) 0.3232(2) 0.181(5) Uani 1 1 d . U .
H56 H -0.1033 0.0881 0.3194 0.217 Uiso 1 1 calc R U .
C55 C -0.09158(17) 0.10868(18) 0.34062(18) 0.136(4) Uani 1 1 d . U .
C54 C -0.0726(2) 0.1208(2) 0.3448(2) 0.165(5) Uani 1 1 d . U .
H54 H -0.0722 0.1298 0.3573 0.198 Uiso 1 1 calc R U .
C53 C -0.0546(2) 0.1200(2) 0.3316(2) 0.166(5) Uani 1 1 d . U .
H53 H -0.0423 0.1286 0.3352 0.199 Uiso 1 1 calc R U .
C81 C -0.11112(16) 0.11007(19) 0.35537(18) 0.132(4) Uani 1 1 d . U .
C82 C -0.12853(17) 0.09483(19) 0.35349(19) 0.136(4) Uani 1 1 d . U .
H82 H -0.1272 0.0837 0.3429 0.163 Uiso 1 1 calc R U .
C11 C 0.00613(15) 0.16680(10) 0.26302(15) 0.096(2) Uani 1 1 d . U .
C12 C 0.00496(18) 0.19128(11) 0.26394(17) 0.117(3) Uani 1 1 d . U .
C13 C 0.0054(3) 0.20366(16) 0.2451(2) 0.159(4) Uani 1 1 d . U .
H13 H 0.0082 0.1965 0.2317 0.190 Uiso 1 1 calc R U .
C14 C 0.0019(3) 0.22587(17) 0.2449(3) 0.175(5) Uani 1 1 d . U .
H14 H 0.0004 0.2333 0.2314 0.210 Uiso 1 1 calc R U .
C15 C 0.0006(2) 0.23760(12) 0.26442(18) 0.129(3) Uani 1 1 d . U .
C16 C 0.0019(2) 0.22521(13) 0.2839(2) 0.146(4) Uani 1 1 d . U .
H16 H 0.0022 0.2324 0.2975 0.176 Uiso 1 1 calc R U .
C17 C 0.0027(2) 0.20278(15) 0.28291(19) 0.141(4) Uani 1 1 d . U .
H17 H 0.0015 0.1949 0.2961 0.169 Uiso 1 1 calc R U .
C21 C 0.01479(15) 0.04745(10) 0.25417(15) 0.101(2) Uani 1 1 d . U .
C22 C 0.01546(14) 0.02311(10) 0.25218(16) 0.103(2) Uani 1 1 d . U .
C42 C 0.10954(18) 0.14132(18) 0.13027(18) 0.133(4) Uani 1 1 d . U .
H42 H 0.0975 0.1508 0.1321 0.160 Uiso 1 1 calc R U .
C41 C 0.11224(19) 0.12421(19) 0.14530(18) 0.137(4) Uani 1 1 d . U .
C35 C 0.09720(17) 0.12016(17) 0.16396(17) 0.132(4) Uani 1 1 d . U .
C32 C 0.06719(16) 0.11458(16) 0.19892(16) 0.121(3) Uani 1 1 d . U .
C31 C 0.05083(17) 0.11179(15) 0.21687(17) 0.114(3) Uani 1 1 d . U .
C23 C 0.03501(15) 0.01124(12) 0.25183(19) 0.117(3) Uani 1 1 d . U .
H23 H 0.0484 0.0186 0.2541 0.140 Uiso 1 1 calc R U .
C24 C -0.00455(18) 0.01146(14) 0.2510(3) 0.148(4) Uani 1 1 d . U .
H24 H -0.0179 0.0191 0.2516 0.178 Uiso 1 1 calc R U .
C37B C 0.0598(3) 0.1245(3) 0.1792(3) 0.114(5) Uani 0.598(19) 1 d . U P
H37B H 0.0451 0.1291 0.1782 0.136 Uiso 0.598(19) 1 calc R U P
C34B C 0.1035(3) 0.1097(3) 0.1825(3) 0.103(5) Uani 0.598(19) 1 d . U P
H34B H 0.1179 0.1044 0.1838 0.124 Uiso 0.598(19) 1 calc R U P
C33A C 0.0802(4) 0.0968(4) 0.1915(4) 0.105(7) Uani 0.402(19) 1 d . U P
H33A H 0.0791 0.0828 0.1978 0.125 Uiso 0.402(19) 1 calc R U P
C36B C 0.0738(3) 0.1278(3) 0.1609(3) 0.121(6) Uani 0.598(19) 1 d . U P
H36B H 0.0689 0.1344 0.1478 0.145 Uiso 0.598(19) 1 calc R U P
C34A C 0.0949(5) 0.1014(4) 0.1742(4) 0.110(8) Uani 0.402(19) 1 d . U P
H34A H 0.1040 0.0898 0.1695 0.132 Uiso 0.402(19) 1 calc R U P
C33B C 0.0882(2) 0.1066(3) 0.2003(3) 0.099(5) Uani 0.598(19) 1 d . U P
H33B H 0.0927 0.0991 0.2129 0.119 Uiso 0.598(19) 1 calc R U P
C37A C 0.0700(5) 0.1353(5) 0.1892(5) 0.124(8) Uani 0.402(19) 1 d . U P
H37A H 0.0614 0.1469 0.1945 0.148 Uiso 0.402(19) 1 calc R U P
C36A C 0.0840(5) 0.1396(5) 0.1731(5) 0.129(9) Uani 0.402(19) 1 d . U P
H36A H 0.0858 0.1539 0.1676 0.155 Uiso 0.402(19) 1 calc R U P
C67A C -0.0478(5) 0.1187(5) 0.1808(5) 0.150(9) Uani 0.474(19) 1 d . U P
H67A H -0.0335 0.1230 0.1769 0.180 Uiso 0.474(19) 1 calc R U P
C66A C -0.0626(5) 0.1203(5) 0.1663(5) 0.141(9) Uani 0.474(19) 1 d . U P
H66A H -0.0591 0.1256 0.1522 0.170 Uiso 0.474(19) 1 calc R U P
C67B C -0.0552(3) 0.1301(3) 0.1927(3) 0.103(5) Uani 0.526(19) 1 d . U P
H67B H -0.0463 0.1424 0.1957 0.123 Uiso 0.526(19) 1 calc R U P
C64A C -0.0895(5) 0.1042(4) 0.1915(4) 0.127(8) Uani 0.474(19) 1 d . U P
H64A H -0.1033 0.0981 0.1947 0.152 Uiso 0.474(19) 1 calc R U P
C63B C -0.0651(3) 0.0925(3) 0.1985(3) 0.098(5) Uani 0.526(19) 1 d . U P
H63B H -0.0632 0.0790 0.2057 0.118 Uiso 0.526(19) 1 calc R U P
C66B C -0.0722(3) 0.1321(3) 0.1776(3) 0.104(6) Uani 0.526(19) 1 d . U P
H66B H -0.0751 0.1458 0.1712 0.125 Uiso 0.526(19) 1 calc R U P
C64B C -0.0818(3) 0.0951(3) 0.1826(3) 0.101(5) Uani 0.526(19) 1 d . U P
H64B H -0.0911 0.0831 0.1796 0.122 Uiso 0.526(19) 1 calc R U P
C63A C -0.0722(6) 0.1040(5) 0.2071(6) 0.170(12) Uani 0.474(19) 1 d . U P
H63A H -0.0755 0.0988 0.2213 0.204 Uiso 0.474(19) 1 calc R U P
C77A C 0.0650(4) 0.1192(4) 0.3398(5) 0.128(7) Uani 0.62(3) 1 d . U P
H77A H 0.0504 0.1230 0.3430 0.154 Uiso 0.62(3) 1 calc R U P
C76A C 0.0802(4) 0.1215(4) 0.3555(4) 0.130(7) Uani 0.62(3) 1 d . U P
H76A H 0.0767 0.1262 0.3698 0.156 Uiso 0.62(3) 1 calc R U P
C74A C 0.1098(4) 0.1076(4) 0.3261(4) 0.122(6) Uani 0.62(3) 1 d . U P
H74A H 0.1244 0.1043 0.3225 0.147 Uiso 0.62(3) 1 calc R U P
C73A C 0.0935(4) 0.1049(4) 0.3106(4) 0.116(6) Uani 0.62(3) 1 d . U P
H73A H 0.0967 0.0996 0.2965 0.139 Uiso 0.62(3) 1 calc R U P
C74B C 0.1035(4) 0.0993(4) 0.3334(4) 0.092(7) Uani 0.38(3) 1 d . U P
H74B H 0.1148 0.0888 0.3337 0.110 Uiso 0.38(3) 1 calc R U P
C76B C 0.0875(4) 0.1296(4) 0.3481(4) 0.089(7) Uani 0.38(3) 1 d . U P
H76B H 0.0870 0.1412 0.3582 0.107 Uiso 0.38(3) 1 calc R U P
C73B C 0.0879(4) 0.0969(4) 0.3181(5) 0.093(7) Uani 0.38(3) 1 d . U P
H73B H 0.0890 0.0853 0.3079 0.111 Uiso 0.38(3) 1 calc R U P
C77B C 0.0699(5) 0.1272(5) 0.3325(4) 0.095(7) Uani 0.38(3) 1 d . U P
H77B H 0.0579 0.1369 0.3329 0.113 Uiso 0.38(3) 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O71 Zn1 O1 111.3(2) . .
O71 Zn1 O31 107.1(3) . .
O1 Zn1 O31 111.4(2) . .
O71 Zn1 O21 108.5(3) . .
O1 Zn1 O21 114.3(2) . .
O31 Zn1 O21 103.8(2) . .
O72 Zn2 O51 113.4(3) . .
O72 Zn2 O1 111.0(2) . .
O51 Zn2 O1 113.3(2) . .
O72 Zn2 O12 104.9(3) . .
O51 Zn2 O12 100.8(3) . .
O1 Zn2 O12 112.7(2) . .
O52 Zn3 O22 114.1(4) . .
O52 Zn3 O1 111.3(3) . .
O22 Zn3 O1 110.4(2) . .
O52 Zn3 O61 104.7(3) . .
O22 Zn3 O61 105.8(3) . .
O1 Zn3 O61 110.3(2) . .
O32 Zn4 O11 107.1(4) . .
O32 Zn4 O62 112.0(4) . .
O11 Zn4 O62 101.5(3) . .
O32 Zn4 O1 111.5(2) . .
O11 Zn4 O1 112.9(2) . .
O62 Zn4 O1 111.3(2) . .
Zn4 O1 Zn1 110.22(19) . .
Zn4 O1 Zn2 107.83(15) . .
Zn1 O1 Zn2 110.92(17) . .
Zn4 O1 Zn3 109.85(17) . .
Zn1 O1 Zn3 109.14(15) . .
Zn2 O1 Zn3 108.86(18) . .
C71 O72 Zn2 130.9(6) . .
C71 O71 Zn1 128.3(5) . .
C61 O61 Zn3 130.8(5) . .
C61 O62 Zn4 130.8(6) . .
C51 O52 Zn3 131.5(6) . .
C51 O51 Zn2 129.2(6) . .
C11 O11 Zn4 132.7(5) . .
C11 O12 Zn2 129.6(5) . .
C21 O22 Zn3 133.8(5) . .
C21 O21 Zn1 126.3(5) . .
C31 O31 Zn1 129.5(5) . .
C31 O32 Zn4 131.5(6) . .
O72 C71 O71 127.5(7) . .
O72 C71 C72 117.1(8) . .
O71 C71 C72 115.4(8) . .
C77B C72 C73B 115.4(15) . .
C77B C72 C71 120.4(12) . .
C73B C72 C71 124.2(12) . .
C77B C72 C77A 28.5(12) . .
C73B C72 C77A 109.3(13) . .
C71 C72 C77A 118.9(12) . .
C77B C72 C73A 111.5(14) . .
C73B C72 C73A 29.7(10) . .
C71 C72 C73A 120.1(10) . .
C77A C72 C73A 121.0(13) . .
C76B C75 C74B 114.9(14) . .
C76B C75 C74A 111.2(14) . .
C74B C75 C74A 31.2(12) . .
C76B C75 C85 121.7(11) . .
C74B C75 C85 123.4(11) . .
C74A C75 C85 118.5(12) . .
C76B C75 C76A 30.5(11) . .
C74B C75 C76A 108.1(14) . .
C74A C75 C76A 122.0(14) . .
C85 C75 C76A 119.5(12) . .
C84 C85 C86 119.3(8) . .
C84 C85 C75 120.4(8) . .
C86 C85 C75 120.1(8) . .
C81 C86 C85 120.1(8) 40_445 .
C81 C86 H86 120.0 40_445 .
C85 C86 H86 120.0 . .
C85 C84 C83 121.7(8) . .
C85 C84 H84 119.2 . .
C83 C84 H84 119.2 . .
C82 C83 C84 116.7(8) 40_445 .
C82 C83 C65 121.6(8) 40_445 30_445
C84 C83 C65 121.7(8) . 30_445
C64B C65 C64A 39.3(11) . .
C64B C65 C66B 117.6(11) . .
C64A C65 C66B 102.7(14) . .
C64B C65 C66A 101.7(14) . .
C64A C65 C66A 119.7(17) . .
C66B C65 C66A 47.2(12) . .
C64B C65 C83 122.3(10) . 36_454
C64A C65 C83 120.8(14) . 36_454
C66B C65 C83 119.9(9) . 36_454
C66A C65 C83 119.3(14) . 36_454
C63A C62 C67B 99.9(16) . .
C63A C62 C63B 41.1(11) . .
C67B C62 C63B 117.9(10) . .
C63A C62 C61 124.2(18) . .
C67B C62 C61 121.3(9) . .
C63B C62 C61 120.7(9) . .
C63A C62 C67A 113(2) . .
C67B C62 C67A 45.4(12) . .
C63B C62 C67A 98.5(14) . .
C61 C62 C67A 122.6(14) . .
O61 C61 O62 124.4(7) . .
O61 C61 C62 119.8(8) . .
O62 C61 C62 115.8(8) . .
O51 C51 O52 124.7(8) . .
O51 C51 C52 117.7(8) . .
O52 C51 C52 117.4(8) . .
C57 C52 C53 116.0(9) . .
C57 C52 C51 121.4(9) . .
C53 C52 C51 122.5(9) . .
C52 C57 C56 119.6(12) . .
C52 C57 H57 120.2 . .
C56 C57 H57 120.2 . .
C55 C56 C57 124.2(13) . .
C55 C56 H56 117.9 . .
C57 C56 H56 117.9 . .
C56 C55 C54 114.8(9) . .
C56 C55 C81 123.8(9) . .
C54 C55 C81 121.4(8) . .
C53 C54 C55 122.8(10) . .
C53 C54 H54 118.6 . .
C55 C54 H54 118.6 . .
C54 C53 C52 122.1(10) . .
C54 C53 H53 119.0 . .
C52 C53 H53 119.0 . .
C86 C81 C82 118.1(8) 15_455 .
C86 C81 C55 121.2(8) 15_455 .
C82 C81 C55 120.7(7) . .
C83 C82 C81 124.1(8) 15_455 .
C83 C82 H82 117.9 15_455 .
C81 C82 H82 117.9 . .
O12 C11 O11 124.0(6) . .
O12 C11 C12 117.7(8) . .
O11 C11 C12 118.2(8) . .
C17 C12 C13 115.5(8) . .
C17 C12 C11 123.5(9) . .
C13 C12 C11 121.0(9) . .
C14 C13 C12 123.1(12) . .
C14 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
C13 C14 C15 120.6(13) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C16 116.2(9) . .
C14 C15 C15 121.1(6) . 26_454
C16 C15 C15 122.6(5) . 26_454
C17 C16 C15 120.1(11) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C12 C17 C16 123.7(10) . .
C12 C17 H17 118.2 . .
C16 C17 H17 118.2 . .
O21 C21 O22 125.8(6) . .
O21 C21 C22 117.3(7) . .
O22 C21 C22 116.8(7) . .
C23 C22 C24 118.4(7) . .
C23 C22 C21 122.8(7) . .
C24 C22 C21 118.8(8) . .
C41 C42 C41 123.6(9) . 9
C41 C42 H42 118.2 . .
C41 C42 H42 118.2 9 .
C42 C41 C42 116.4(9) . 5
C42 C41 C35 123.7(8) . .
C42 C41 C35 119.9(8) 5 .
C34A C35 C34B 38.9(11) . .
C34A C35 C41 125.2(13) . .
C34B C35 C41 123.1(10) . .
C34A C35 C36B 103.2(14) . .
C34B C35 C36B 120.9(11) . .
C41 C35 C36B 116.0(10) . .
C34A C35 C36A 116.5(15) . .
C34B C35 C36A 102.0(13) . .
C41 C35 C36A 118.3(12) . .
C36B C35 C36A 46.6(11) . .
C33B C32 C37A 103.1(13) . .
C33B C32 C33A 39.2(9) . .
C37A C32 C33A 118.9(15) . .
C33B C32 C37B 119.9(10) . .
C37A C32 C37B 45.4(12) . .
C33A C32 C37B 103.7(12) . .
C33B C32 C31 122.8(10) . .
C37A C32 C31 119.6(12) . .
C33A C32 C31 121.5(12) . .
C37B C32 C31 117.2(10) . .
O31 C31 O32 125.8(7) . .
O31 C31 C32 118.3(8) . .
O32 C31 C32 115.9(8) . .
C23 C23 C22 121.0(4) 28_445 .
C23 C23 H23 119.5 28_445 .
C22 C23 H23 119.5 . .
C24 C24 C22 120.3(5) 28_445 .
C24 C24 H24 119.8 28_445 .
C22 C24 H24 119.8 . .
C32 C37B C36B 122.1(14) . .
C32 C37B H37B 119.0 . .
C36B C37B H37B 119.0 . .
C35 C34B C33B 120.5(13) . .
C35 C34B H34B 119.8 . .
C33B C34B H34B 119.8 . .
C34A C33A C32 116(2) . .
C34A C33A H33A 121.8 . .
C32 C33A H33A 121.8 . .
C37B C36B C35 115.5(13) . .
C37B C36B H36B 122.2 . .
C35 C36B H36B 122.2 . .
C35 C34A C33A 126(2) . .
C35 C34A H34A 116.8 . .
C33A C34A H34A 116.8 . .
C32 C33B C34B 120.9(13) . .
C32 C33B H33B 119.6 . .
C34B C33B H33B 119.6 . .
C36A C37A C32 125(2) . .
C36A C37A H37A 117.6 . .
C32 C37A H37A 117.6 . .
C37A C36A C35 117(2) . .
C37A C36A H36A 121.6 . .
C35 C36A H36A 121.6 . .
C66A C67A C62 125(3) . .
C66A C67A H67A 117.5 . .
C62 C67A H67A 117.5 . .
C67A C66A C65 119(3) . .
C67A C66A H66A 120.4 . .
C65 C66A H66A 120.4 . .
C62 C67B C66B 121.0(12) . .
C62 C67B H67B 119.5 . .
C66B C67B H67B 119.5 . .
C65 C64A C63A 117(3) . .
C65 C64A H64A 121.7 . .
C63A C64A H64A 121.7 . .
C64B C63B C62 119.1(13) . .
C64B C63B H63B 120.5 . .
C62 C63B H63B 120.5 . .
C67B C66B C65 121.1(12) . .
C67B C66B H66B 119.4 . .
C65 C66B H66B 119.4 . .
C65 C64B C63B 123.0(14) . .
C65 C64B H64B 118.5 . .
C63B C64B H64B 118.5 . .
C62 C63A C64A 126(3) . .
C62 C63A H63A 117.1 . .
C64A C63A H63A 117.1 . .
C76A C77A C72 123(2) . .
C76A C77A H77A 118.5 . .
C72 C77A H77A 118.5 . .
C77A C76A C75 115.3(19) . .
C77A C76A H76A 122.4 . .
C75 C76A H76A 122.4 . .
C73A C74A C75 120.9(19) . .
C73A C74A H74A 119.6 . .
C75 C74A H74A 119.6 . .
C74A C73A C72 117.9(17) . .
C74A C73A H73A 121.1 . .
C72 C73A H73A 121.1 . .
C73B C74B C75 125.6(19) . .
C73B C74B H74B 117.2 . .
C75 C74B H74B 117.2 . .
C75 C76B C77B 121.5(19) . .
C75 C76B H76B 119.2 . .
C77B C76B H76B 119.2 . .
C74B C73B C72 121.3(19) . .
C74B C73B H73B 119.3 . .
C72 C73B H73B 119.3 . .
C72 C77B C76B 121(2) . .
C72 C77B H77B 119.5 . .
C76B C77B H77B 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O71 1.918(6) .
Zn1 O1 1.937(3) .
Zn1 O31 1.940(5) .
Zn1 O21 1.968(4) .
Zn2 O72 1.891(6) .
Zn2 O51 1.898(6) .
Zn2 O1 1.946(4) .
Zn2 O12 1.979(5) .
Zn3 O52 1.896(7) .
Zn3 O22 1.904(5) .
Zn3 O1 1.953(4) .
Zn3 O61 1.957(6) .
Zn4 O32 1.895(7) .
Zn4 O11 1.907(5) .
Zn4 O62 1.911(6) .
Zn4 O1 1.929(4) .
O72 C71 1.267(10) .
O71 C71 1.318(11) .
O61 C61 1.251(11) .
O62 C61 1.302(11) .
O52 C51 1.309(11) .
O51 C51 1.301(11) .
O11 C11 1.282(10) .
O12 C11 1.259(9) .
O22 C21 1.303(10) .
O21 C21 1.281(9) .
O31 C31 1.277(10) .
O32 C31 1.286(11) .
C71 C72 1.489(11) .
C72 C77B 1.35(3) .
C72 C73B 1.36(3) .
C72 C77A 1.49(3) .
C72 C73A 1.50(2) .
C75 C76B 1.32(2) .
C75 C74B 1.34(2) .
C75 C74A 1.46(2) .
C75 C85 1.478(12) .
C75 C76A 1.56(3) .
C85 C84 1.358(13) .
C85 C86 1.439(12) .
C86 C81 1.367(12) 40_445
C86 H86 0.9300 .
C84 C83 1.421(13) .
C84 H84 0.9300 .
C83 C82 1.364(12) 40_445
C83 C65 1.481(13) 30_445
C65 C64B 1.320(18) .
C65 C64A 1.35(3) .
C65 C66B 1.395(17) .
C65 C66A 1.45(3) .
C65 C83 1.481(13) 36_454
C62 C63A 1.34(3) .
C62 C67B 1.362(16) .
C62 C63B 1.405(17) .
C62 C61 1.443(12) .
C62 C67A 1.46(3) .
C51 C52 1.462(11) .
C52 C57 1.343(15) .
C52 C53 1.367(14) .
C57 C56 1.422(16) .
C57 H57 0.9300 .
C56 C55 1.294(14) .
C56 H56 0.9300 .
C55 C54 1.380(14) .
C55 C81 1.477(11) .
C54 C53 1.347(15) .
C54 H54 0.9300 .
C53 H53 0.9300 .
C81 C86 1.367(12) 15_455
C81 C82 1.398(12) .
C82 C83 1.364(12) 15_455
C82 H82 0.9300 .
C11 C12 1.477(9) .
C12 C17 1.344(14) .
C12 C13 1.359(14) .
C13 C14 1.354(14) .
C13 H13 0.9300 .
C14 C15 1.375(16) .
C14 H14 0.9300 .
C15 C16 1.391(14) .
C15 C15 1.495(14) 26_454
C16 C17 1.353(12) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 C22 1.472(8) .
C22 C23 1.377(12) .
C22 C24 1.397(13) .
C42 C41 1.381(12) .
C42 C41 1.420(12) 9
C42 H42 0.9300 .
C41 C42 1.420(12) 5
C41 C35 1.464(12) .
C35 C34A 1.29(3) .
C35 C34B 1.335(18) .
C35 C36B 1.492(18) .
C35 C36A 1.52(3) .
C32 C33B 1.354(16) .
C32 C37A 1.39(3) .
C32 C33A 1.40(2) .
C32 C37B 1.404(18) .
C32 C31 1.473(11) .
C23 C23 1.372(14) 28_445
C23 H23 0.9300 .
C24 C24 1.385(16) 28_445
C24 H24 0.9300 .
C37B C36B 1.40(2) .
C37B H37B 0.9300 .
C34B C33B 1.424(19) .
C34B H34B 0.9300 .
C33A C34A 1.40(3) .
C33A H33A 0.9300 .
C36B H36B 0.9300 .
C34A H34A 0.9300 .
C33B H33B 0.9300 .
C37A C36A 1.31(3) .
C37A H37A 0.9300 .
C36A H36A 0.9300 .
C67A C66A 1.25(4) .
C67A H67A 0.9300 .
C66A H66A 0.9300 .
C67B C66B 1.38(2) .
C67B H67B 0.9300 .
C64A C63A 1.40(4) .
C64A H64A 0.9300 .
C63B C64B 1.40(2) .
C63B H63B 0.9300 .
C66B H66B 0.9300 .
C64B H64B 0.9300 .
C63A H63A 0.9300 .
C77A C76A 1.33(3) .
C77A H77A 0.9300 .
C76A H76A 0.9300 .
C74A C73A 1.36(3) .
C74A H74A 0.9300 .
C73A H73A 0.9300 .
C74B C73B 1.33(3) .
C74B H74B 0.9300 .
C76B C77B 1.42(3) .
C76B H76B 0.9300 .
C73B H73B 0.9300 .
C77B H77B 0.9300 .
