#------------------------------------------------------------------------------
#$Date: 2016-03-22 20:09:53 +0100 (mar 22 de mar de 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121235.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_4121235
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 H25 N O13 Zn4'
_chemical_formula_weight         1073.16
_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                   60.2289(7)
_cell_length_b                   60.2289(7)
_cell_length_c                   60.2289(7)
_cell_measurement_reflns_used    123774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      6.58
_cell_volume                     218482(4)
_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 0.937
_diffrn_measured_fraction_theta_max 0.995
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            241351
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.050
_diffrn_reflns_theta_min         6.574
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.392
_exptl_crystal_description       block
_exptl_crystal_F_000             25824
_exptl_crystal_size_max          0.994
_exptl_crystal_size_mid          0.841
_exptl_crystal_size_min          0.630
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.68(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         30774
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0885
_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)+(0.1955P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.2854
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                20892
_reflns_number_total             30774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4100244_si_002_2.cif
_cod_data_source_block           MUF-7b
_cod_original_cell_volume        218482(8)
_cod_database_code               4121235
#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   0.528
_shelx_estimated_absorpt_t_max   0.654
_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 0.03759(2) 0.09002(2) 0.25814(2) 0.0632(3) Uani 1 1 d . . .
Zn2 Zn 0.00889(2) 0.12407(2) 0.28742(2) 0.0739(3) Uani 1 1 d . . .
Zn3 Zn -0.01476(2) 0.08690(2) 0.25866(2) 0.0673(3) Uani 1 1 d . . .
Zn4 Zn 0.00876(2) 0.12785(2) 0.23516(2) 0.0743(3) Uani 1 1 d . . .
O1 O 0.01044(8) 0.10719(7) 0.25968(8) 0.0631(11) Uani 1 1 d . U .
O72 O 0.03539(15) 0.12062(15) 0.30366(16) 0.144(3) Uani 1 1 d . U .
O71 O 0.05671(13) 0.09567(13) 0.28318(13) 0.116(2) Uani 1 1 d . U .
O61 O -0.03358(12) 0.09267(12) 0.23268(13) 0.113(2) Uani 1 1 d . U .
O62 O -0.01913(14) 0.12481(14) 0.21975(15) 0.135(3) Uani 1 1 d . U .
O52 O -0.03440(14) 0.09047(15) 0.28349(14) 0.136(3) Uani 1 1 d . U .
O51 O -0.01907(14) 0.11941(14) 0.30174(16) 0.139(3) Uani 1 1 d . U .
O11 O 0.00750(13) 0.15857(9) 0.24452(12) 0.109(2) Uani 1 1 d . U .
O12 O 0.00706(12) 0.15640(10) 0.28159(12) 0.1000(19) Uani 1 1 d . U .
O22 O -0.00502(11) 0.05670(9) 0.25589(13) 0.105(2) Uani 1 1 d . U .
O21 O 0.03257(11) 0.05782(9) 0.25581(11) 0.0963(18) Uani 1 1 d . U .
O31 O 0.05437(12) 0.09737(11) 0.23178(11) 0.106(2) Uani 1 1 d . U .
O32 O 0.03394(15) 0.12520(15) 0.21624(14) 0.135(3) Uani 1 1 d . U .
C71 C 0.0534(2) 0.1096(2) 0.2996(2) 0.122(4) Uani 1 1 d . U .
C72 C 0.0710(2) 0.11131(17) 0.3164(2) 0.116(4) Uani 1 1 d . U .
C75 C 0.1052(2) 0.11659(19) 0.3471(2) 0.130(4) Uani 1 1 d . U .
C85 C 0.1239(2) 0.1185(2) 0.3635(2) 0.143(5) Uani 1 1 d . U .
C86 C 0.1250(2) 0.1381(2) 0.3778(2) 0.145(5) Uani 1 1 d . U .
H86 H 0.1143 0.1492 0.3764 0.174 Uiso 1 1 calc R U .
C84 C 0.1389(2) 0.1020(2) 0.3665(2) 0.140(5) Uani 1 1 d . U .
H84 H 0.1383 0.0896 0.3573 0.168 Uiso 1 1 calc R U .
C83 C 0.1556(2) 0.1031(2) 0.3830(2) 0.138(5) Uani 1 1 d . U .
C65 C -0.0851(2) 0.11479(19) 0.1723(2) 0.124(4) Uani 1 1 d . U .
C62 C -0.05156(18) 0.11147(18) 0.20398(18) 0.109(3) Uani 1 1 d . U .
C61 C -0.03397(18) 0.10918(19) 0.22010(19) 0.105(3) Uani 1 1 d . U .
C51 C -0.03477(19) 0.1054(2) 0.2985(2) 0.113(3) Uani 1 1 d . U .
C52 C -0.05342(18) 0.10628(19) 0.31364(19) 0.114(3) Uani 1 1 d . U .
C57 C -0.0711(3) 0.0925(3) 0.3115(3) 0.183(6) Uani 1 1 d . U .
H57 H -0.0709 0.0815 0.3007 0.219 Uiso 1 1 calc R U .
C56 C -0.0895(3) 0.0946(3) 0.3251(3) 0.178(6) Uani 1 1 d . U .
H56 H -0.1019 0.0860 0.3218 0.214 Uiso 1 1 calc R U .
C55 C -0.0906(2) 0.1075(2) 0.3418(2) 0.130(4) Uani 1 1 d . U .
C54 C -0.0724(3) 0.1203(3) 0.3446(3) 0.165(6) Uani 1 1 d . U .
H54 H -0.0723 0.1302 0.3565 0.199 Uiso 1 1 calc R U .
C53 C -0.0550(2) 0.1198(2) 0.3317(3) 0.170(6) Uani 1 1 d . U .
H53 H -0.0432 0.1292 0.3350 0.204 Uiso 1 1 calc R U .
C81 C -0.1097(2) 0.1082(2) 0.3568(2) 0.130(4) Uani 1 1 d . U .
C82 C -0.1277(2) 0.0938(2) 0.3546(2) 0.140(5) Uani 1 1 d . U .
H82 H -0.1265 0.0827 0.3439 0.168 Uiso 1 1 calc R U .
C11 C 0.00641(17) 0.16741(13) 0.26369(18) 0.090(2) Uani 1 1 d . U .
C12 C 0.00500(19) 0.19171(13) 0.26531(19) 0.103(3) Uani 1 1 d . U .
C13 C 0.0042(2) 0.20446(17) 0.2470(2) 0.128(4) Uani 1 1 d . U .
H13 H 0.0053 0.1979 0.2331 0.153 Uiso 1 1 calc R U .
C14 C 0.0016(2) 0.22752(18) 0.2487(2) 0.131(4) Uani 1 1 d . U .
C15 C 0.0010(2) 0.23790(16) 0.2697(2) 0.116(3) Uani 1 1 d . U .
C16 C 0.0021(3) 0.22504(18) 0.2879(2) 0.143(5) Uani 1 1 d . U .
H16 H 0.0022 0.2314 0.3019 0.172 Uiso 1 1 calc R U .
C17 C 0.0031(3) 0.20233(19) 0.2856(2) 0.137(4) Uani 1 1 d . U .
H17 H 0.0026 0.1937 0.2983 0.164 Uiso 1 1 calc R U .
C21 C 0.01395(16) 0.04754(12) 0.25440(16) 0.083(2) Uani 1 1 d . U .
C22 C 0.01442(15) 0.02314(11) 0.25241(15) 0.080(2) Uani 1 1 d . U .
C42 C 0.1094(2) 0.1416(2) 0.1303(2) 0.128(4) Uani 1 1 d . U .
H42 H 0.0970 0.1506 0.1317 0.153 Uiso 1 1 calc R U .
C41 C 0.1126(2) 0.1246(2) 0.1457(2) 0.124(4) Uani 1 1 d . U .
C35 C 0.0971(2) 0.1207(2) 0.16365(19) 0.121(4) Uani 1 1 d . U .
C32 C 0.06687(18) 0.11487(16) 0.19918(18) 0.106(3) Uani 1 1 d . U .
C31 C 0.05061(19) 0.11243(18) 0.21706(18) 0.102(3) Uani 1 1 d . U .
C23 C 0.03363(17) 0.01131(13) 0.25159(19) 0.102(3) Uani 1 1 d . U .
H23 H 0.0471 0.0187 0.2532 0.122 Uiso 1 1 calc R U .
C24 C -0.00491(19) 0.01177(15) 0.2510(2) 0.126(4) Uani 1 1 d . U .
H24 H -0.0183 0.0194 0.2512 0.151 Uiso 1 1 calc R U .
C37B C 0.0592(4) 0.1252(4) 0.1791(3) 0.107(6) Uani 0.58(2) 1 d . U P
H37B H 0.0445 0.1300 0.1779 0.128 Uiso 0.58(2) 1 calc R U P
C34B C 0.1030(3) 0.1096(3) 0.1827(3) 0.097(6) Uani 0.58(2) 1 d . U P
H34B H 0.1171 0.1036 0.1838 0.116 Uiso 0.58(2) 1 calc R U P
C33A C 0.0799(4) 0.0982(5) 0.1917(4) 0.098(8) Uani 0.42(2) 1 d . U P
H33A H 0.0795 0.0844 0.1986 0.118 Uiso 0.42(2) 1 calc R U P
C36B C 0.0743(3) 0.1281(4) 0.1608(4) 0.111(7) Uani 0.58(2) 1 d . U P
H36B H 0.0697 0.1345 0.1476 0.133 Uiso 0.58(2) 1 calc R U P
C34A C 0.0945(5) 0.1018(5) 0.1732(5) 0.109(9) Uani 0.42(2) 1 d . U P
H34A H 0.1024 0.0898 0.1678 0.131 Uiso 0.42(2) 1 calc R U P
C33B C 0.0884(3) 0.1071(3) 0.2006(3) 0.096(6) Uani 0.58(2) 1 d . U P
H33B H 0.0932 0.1002 0.2136 0.115 Uiso 0.58(2) 1 calc R U P
C37A C 0.0691(5) 0.1351(5) 0.1884(5) 0.109(9) Uani 0.42(2) 1 d . U P
H37A H 0.0597 0.1466 0.1925 0.131 Uiso 0.42(2) 1 calc R U P
C36A C 0.0843(5) 0.1390(5) 0.1722(5) 0.116(10) Uani 0.42(2) 1 d . U P
H36A H 0.0865 0.1533 0.1667 0.139 Uiso 0.42(2) 1 calc R U P
C67A C -0.0476(6) 0.1207(5) 0.1815(6) 0.127(11) Uani 0.41(2) 1 d . U P
H67A H -0.0334 0.1258 0.1782 0.152 Uiso 0.41(2) 1 calc R U P
C66A C -0.0626(6) 0.1220(5) 0.1664(6) 0.118(10) Uani 0.41(2) 1 d . U P
H66A H -0.0593 0.1273 0.1523 0.142 Uiso 0.41(2) 1 calc R U P
C67B C -0.0556(3) 0.1309(3) 0.1937(3) 0.101(6) Uani 0.59(2) 1 d . U P
H67B H -0.0473 0.1434 0.1974 0.121 Uiso 0.59(2) 1 calc R U P
C64A C -0.0886(5) 0.1044(5) 0.1922(5) 0.103(9) Uani 0.41(2) 1 d . U P
H64A H -0.1022 0.0976 0.1952 0.124 Uiso 0.41(2) 1 calc R U P
C63B C -0.0649(3) 0.0932(3) 0.1990(3) 0.102(6) Uani 0.59(2) 1 d . U P
H63B H -0.0629 0.0798 0.2064 0.122 Uiso 0.59(2) 1 calc R U P
C66B C -0.0717(3) 0.1323(3) 0.1777(3) 0.106(6) Uani 0.59(2) 1 d . U P
H66B H -0.0736 0.1458 0.1703 0.127 Uiso 0.59(2) 1 calc R U P
C64B C -0.0816(3) 0.0954(4) 0.1827(3) 0.098(6) Uani 0.59(2) 1 d . U P
H64B H -0.0903 0.0831 0.1791 0.117 Uiso 0.59(2) 1 calc R U P
C63A C -0.0721(5) 0.1039(5) 0.2078(6) 0.113(4) Uani 0.41(2) 1 d . U P
H63A H -0.0753 0.0981 0.2217 0.136 Uiso 0.41(2) 1 calc R U P
C77A C 0.0661(4) 0.1208(4) 0.3385(4) 0.116(7) Uani 0.63(3) 1 d . U P
H77A H 0.0517 0.1256 0.3415 0.140 Uiso 0.63(3) 1 calc R U P
C76A C 0.0816(4) 0.1226(4) 0.3545(4) 0.122(7) Uani 0.63(3) 1 d . U P
H76A H 0.0783 0.1272 0.3688 0.146 Uiso 0.63(3) 1 calc R U P
C74A C 0.1109(5) 0.1075(4) 0.3257(5) 0.124(8) Uani 0.63(3) 1 d . U P
H74A H 0.1255 0.1038 0.3222 0.149 Uiso 0.63(3) 1 calc R U P
C73A C 0.0936(4) 0.1046(4) 0.3103(4) 0.112(7) Uani 0.63(3) 1 d . U P
H73A H 0.0965 0.0985 0.2964 0.135 Uiso 0.63(3) 1 calc R U P
C74B C 0.1037(5) 0.0994(5) 0.3331(5) 0.078(8) Uani 0.37(3) 1 d . U P
H74B H 0.1146 0.0885 0.3340 0.093 Uiso 0.37(3) 1 calc R U P
C76B C 0.0893(5) 0.1306(5) 0.3458(5) 0.086(9) Uani 0.37(3) 1 d . U P
H76B H 0.0891 0.1426 0.3556 0.104 Uiso 0.37(3) 1 calc R U P
C73B C 0.0880(5) 0.0967(5) 0.3182(5) 0.088(9) Uani 0.37(3) 1 d . U P
H73B H 0.0885 0.0845 0.3087 0.106 Uiso 0.37(3) 1 calc R U P
C77B C 0.0722(5) 0.1284(5) 0.3302(5) 0.085(9) Uani 0.37(3) 1 d . U P
H77B H 0.0613 0.1393 0.3295 0.102 Uiso 0.37(3) 1 calc R U P
N1 N 0.0008(4) 0.23920(17) 0.2293(2) 0.258(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 0.0181 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'
N N 0.0311 0.0180 '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 O31 106.8(3) . .
O71 Zn1 O1 111.9(3) . .
O31 Zn1 O1 111.0(3) . .
O71 Zn1 O21 108.8(3) . .
O31 Zn1 O21 104.3(3) . .
O1 Zn1 O21 113.6(2) . .
O72 Zn2 O51 119.7(5) . .
O72 Zn2 O1 110.2(3) . .
O51 Zn2 O1 110.5(3) . .
O72 Zn2 O12 104.3(4) . .
O51 Zn2 O12 100.1(3) . .
O1 Zn2 O12 111.2(2) . .
O22 Zn3 O52 111.3(4) . .
O22 Zn3 O1 111.0(2) . .
O52 Zn3 O1 112.7(3) . .
O22 Zn3 O61 106.0(3) . .
O52 Zn3 O61 104.2(4) . .
O1 Zn3 O61 111.3(3) . .
O32 Zn4 O62 113.5(4) . .
O32 Zn4 O1 111.2(3) . .
O62 Zn4 O1 110.6(3) . .
O32 Zn4 O11 106.6(4) . .
O62 Zn4 O11 101.3(4) . .
O1 Zn4 O11 113.2(3) . .
Zn4 O1 Zn1 110.6(2) . .
Zn4 O1 Zn3 109.8(2) . .
Zn1 O1 Zn3 108.7(2) . .
Zn4 O1 Zn2 108.4(2) . .
Zn1 O1 Zn2 111.0(2) . .
Zn3 O1 Zn2 108.4(2) . .
C71 O72 Zn2 131.9(8) . .
C71 O71 Zn1 127.7(7) . .
C61 O61 Zn3 129.4(6) . .
C61 O62 Zn4 131.4(7) . .
C51 O52 Zn3 129.9(7) . .
C51 O51 Zn2 132.5(7) . .
C11 O11 Zn4 131.8(6) . .
C11 O12 Zn2 131.8(6) . .
C21 O22 Zn3 133.8(5) . .
C21 O21 Zn1 127.9(5) . .
C31 O31 Zn1 129.4(6) . .
C31 O32 Zn4 131.2(7) . .
O72 C71 O71 126.7(10) . .
O72 C71 C72 115.8(11) . .
O71 C71 C72 117.1(11) . .
C77B C72 C73B 114.5(19) . .
C77B C72 C71 121.9(15) . .
C73B C72 C71 123.5(16) . .
C77B C72 C73A 108.7(16) . .
C73B C72 C73A 30.7(11) . .
C71 C72 C73A 118.3(13) . .
C77B C72 C77A 31.4(13) . .
C73B C72 C77A 109.3(16) . .
C71 C72 C77A 120.5(13) . .
C73A C72 C77A 121.1(14) . .
C76B C75 C74B 115.0(17) . .
C76B C75 C74A 112.2(18) . .
C74B C75 C74A 32.9(12) . .
C76B C75 C85 123.2(15) . .
C74B C75 C85 121.8(13) . .
C74A C75 C85 116.2(14) . .
C76B C75 C76A 33.5(14) . .
C74B C75 C76A 107.5(15) . .
C74A C75 C76A 124.8(16) . .
C85 C75 C76A 118.9(13) . .
C84 C85 C86 119.1(11) . .
C84 C85 C75 121.9(10) . .
C86 C85 C75 118.9(10) . .
C81 C86 C85 120.3(11) 40_445 .
C81 C86 H86 119.9 40_445 .
C85 C86 H86 119.9 . .
C85 C84 C83 122.1(10) . .
C85 C84 H84 119.0 . .
C83 C84 H84 119.0 . .
C82 C83 C84 116.1(11) 40_445 .
C82 C83 C65 122.9(10) 40_445 30_445
C84 C83 C65 120.8(10) . 30_445
C64B C65 C66B 117.6(13) . .
C64B C65 C64A 38.4(12) . .
C66B C65 C64A 103.4(16) . .
C64B C65 C66A 102.8(16) . .
C66B C65 C66A 44.3(12) . .
C64A C65 C66A 119.1(19) . .
C64B C65 C83 120.8(11) . 36_454
C66B C65 C83 121.5(11) . 36_454
C64A C65 C83 121.7(15) . 36_454
C66A C65 C83 119.0(15) . 36_454
C63A C62 C67B 102.1(15) . .
C63A C62 C63B 40.1(11) . .
C67B C62 C63B 118.9(13) . .
C63A C62 C61 122.0(16) . .
C67B C62 C61 121.6(11) . .
C63B C62 C61 119.4(12) . .
C63A C62 C67A 116(2) . .
C67B C62 C67A 44.1(12) . .
C63B C62 C67A 101.2(16) . .
C61 C62 C67A 122.1(16) . .
O61 C61 O62 125.0(9) . .
O61 C61 C62 119.8(9) . .
O62 C61 C62 115.1(9) . .
O52 C51 O51 124.1(10) . .
O52 C51 C52 119.2(10) . .
O51 C51 C52 116.7(10) . .
C57 C52 C53 112.7(11) . .
C57 C52 C51 121.7(11) . .
C53 C52 C51 125.6(11) . .
C52 C57 C56 121.1(14) . .
C52 C57 H57 119.5 . .
C56 C57 H57 119.5 . .
C55 C56 C57 124.4(15) . .
C55 C56 H56 117.8 . .
C57 C56 H56 117.8 . .
C56 C55 C54 113.8(12) . .
C56 C55 C81 123.0(11) . .
C54 C55 C81 123.2(10) . .
C53 C54 C55 124.5(13) . .
C53 C54 H54 117.8 . .
C55 C54 H54 117.8 . .
C54 C53 C52 123.1(13) . .
C54 C53 H53 118.5 . .
C52 C53 H53 118.5 . .
C86 C81 C82 116.7(10) 15_455 .
C86 C81 C55 120.6(10) 15_455 .
C82 C81 C55 122.3(9) . .
C83 C82 C81 125.6(11) 15_455 .
C83 C82 H82 117.2 15_455 .
C81 C82 H82 117.2 . .
O12 C11 O11 123.5(7) . .
O12 C11 C12 117.8(9) . .
O11 C11 C12 118.7(9) . .
C13 C12 C17 117.1(9) . .
C13 C12 C11 121.1(10) . .
C17 C12 C11 121.6(10) . .
C12 C13 C14 120.9(11) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
N1 C14 C13 117.1(12) . .
N1 C14 C15 122.5(10) . .
C13 C14 C15 120.3(11) . .
C16 C15 C14 118.3(10) . .
C16 C15 C15 125.4(7) . 26_454
C14 C15 C15 116.3(6) . 26_454
C15 C16 C17 119.6(13) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C16 C17 C12 123.5(12) . .
C16 C17 H17 118.2 . .
C12 C17 H17 118.2 . .
O22 C21 O21 124.8(7) . .
O22 C21 C22 117.1(8) . .
O21 C21 C22 118.0(8) . .
C24 C22 C23 117.7(7) . .
C24 C22 C21 119.6(8) . .
C23 C22 C21 122.8(8) . .
C41 C42 C41 122.5(11) . 9
C41 C42 H42 118.8 . .
C41 C42 H42 118.8 9 .
C42 C41 C42 117.2(10) . 5
C42 C41 C35 122.0(10) . .
C42 C41 C35 120.3(10) 5 .
C34A C35 C34B 39.4(13) . .
C34A C35 C36A 116.7(18) . .
C34B C35 C36A 102.0(15) . .
C34A C35 C41 124.2(16) . .
C34B C35 C41 122.7(12) . .
C36A C35 C41 119.1(14) . .
C34A C35 C36B 101.9(16) . .
C34B C35 C36B 119.2(12) . .
C36A C35 C36B 45.7(12) . .
C41 C35 C36B 118.0(11) . .
C33A C32 C33B 39.0(10) . .
C33A C32 C37A 116.2(17) . .
C33B C32 C37A 103.7(14) . .
C33A C32 C37B 103.4(14) . .
C33B C32 C37B 120.2(13) . .
C37A C32 C37B 42.0(12) . .
C33A C32 C31 124.0(14) . .
C33B C32 C31 123.2(12) . .
C37A C32 C31 119.8(14) . .
C37B C32 C31 116.6(12) . .
O32 C31 O31 126.5(9) . .
O32 C31 C32 116.2(9) . .
O31 C31 C32 117.4(9) . .
C22 C23 C23 121.6(5) . 28_445
C22 C23 H23 119.2 . .
C23 C23 H23 119.2 28_445 .
C22 C24 C24 120.6(5) . 28_445
C22 C24 H24 119.7 . .
C24 C24 H24 119.7 28_445 .
C32 C37B C36B 119.4(17) . .
C32 C37B H37B 120.3 . .
C36B C37B H37B 120.3 . .
C35 C34B C33B 122.5(16) . .
C35 C34B H34B 118.8 . .
C33B C34B H34B 118.8 . .
C32 C33A C34A 120(2) . .
C32 C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C37B C36B C35 118.2(16) . .
C37B C36B H36B 120.9 . .
C35 C36B H36B 120.9 . .
C35 C34A C33A 124(2) . .
C35 C34A H34A 118.0 . .
C33A C34A H34A 118.0 . .
C32 C33B C34B 120.2(16) . .
C32 C33B H33B 119.9 . .
C34B C33B H33B 119.9 . .
C36A C37A C32 123(2) . .
C36A C37A H37A 118.3 . .
C32 C37A H37A 118.3 . .
C37A C36A C35 119(2) . .
C37A C36A H36A 120.4 . .
C35 C36A H36A 120.4 . .
C66A C67A C62 124(3) . .
C66A C67A H67A 118.1 . .
C62 C67A H67A 118.1 . .
C67A C66A C65 117(3) . .
C67A C66A H66A 121.3 . .
C65 C66A H66A 121.3 . .
C62 C67B C66B 120.4(16) . .
C62 C67B H67B 119.8 . .
C66B C67B H67B 119.8 . .
C63A C64A C65 120(3) . .
C63A C64A H64A 120.0 . .
C65 C64A H64A 120.0 . .
C62 C63B C64B 119.1(16) . .
C62 C63B H63B 120.5 . .
C64B C63B H63B 120.5 . .
C67B C66B C65 122.5(15) . .
C67B C66B H66B 118.7 . .
C65 C66B H66B 118.7 . .
C65 C64B C63B 121.3(16) . .
C65 C64B H64B 119.3 . .
C63B C64B H64B 119.3 . .
C62 C63A C64A 123(3) . .
C62 C63A H63A 118.4 . .
C64A C63A H63A 118.4 . .
C76A C77A C72 123(2) . .
C76A C77A H77A 118.7 . .
C72 C77A H77A 118.7 . .
C77A C76A C75 115(2) . .
C77A C76A H76A 122.7 . .
C75 C76A H76A 122.7 . .
C73A C74A C75 117(2) . .
C73A C74A H74A 121.3 . .
C75 C74A H74A 121.3 . .
C74A C73A C72 119.1(19) . .
C74A C73A H73A 120.4 . .
C72 C73A H73A 120.4 . .
C73B C74B C75 125(2) . .
C73B C74B H74B 117.3 . .
C75 C74B H74B 117.3 . .
C75 C76B C77B 122(2) . .
C75 C76B H76B 119.1 . .
C77B C76B H76B 119.1 . .
C74B C73B C72 121(3) . .
C74B C73B H73B 119.5 . .
C72 C73B H73B 119.5 . .
C72 C77B C76B 122(2) . .
C72 C77B H77B 118.8 . .
C76B C77B H77B 118.8 . .
N1 N1 C14 121.2(7) 26_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O71 1.928(7) .
Zn1 O31 1.933(6) .
Zn1 O1 1.937(5) .
Zn1 O21 1.968(6) .
Zn2 O72 1.884(8) .
Zn2 O51 1.913(8) .
Zn2 O1 1.958(5) .
Zn2 O12 1.982(6) .
Zn3 O22 1.918(6) .
Zn3 O52 1.919(7) .
Zn3 O1 1.949(5) .
Zn3 O61 1.964(7) .
Zn4 O32 1.904(8) .
Zn4 O62 1.928(7) .
Zn4 O1 1.934(5) .
Zn4 O11 1.936(6) .
O72 C71 1.296(14) .
O71 C71 1.311(14) .
O61 C61 1.250(12) .
O62 C61 1.298(12) .
O52 C51 1.272(12) .
O51 C51 1.284(12) .
O11 C11 1.273(11) .
O12 C11 1.267(11) .
O22 C21 1.272(10) .
O21 C21 1.284(10) .
O31 C31 1.289(11) .
O32 C31 1.266(12) .
C71 C72 1.469(15) .
C72 C77B 1.32(3) .
C72 C73B 1.36(3) .
C72 C73A 1.47(3) .
C72 C77A 1.48(3) .
C75 C76B 1.28(3) .
C75 C74B 1.34(3) .
C75 C74A 1.44(3) .
C75 C85 1.505(15) .
C75 C76A 1.53(3) .
C85 C84 1.355(15) .
C85 C86 1.461(15) .
C86 C81 1.379(15) 40_445
C86 H86 0.9300 .
C84 C83 1.413(15) .
C84 H84 0.9300 .
C83 C82 1.379(15) 40_445
C83 C65 1.483(15) 30_445
C65 C64B 1.35(2) .
C65 C66B 1.37(2) .
C65 C64A 1.37(3) .
C65 C66A 1.47(3) .
C65 C83 1.483(15) 36_454
C62 C63A 1.34(3) .
C62 C67B 1.347(19) .
C62 C63B 1.40(2) .
C62 C61 1.444(14) .
C62 C67A 1.48(4) .
C51 C52 1.449(14) .
C52 C57 1.358(18) .
C52 C53 1.364(16) .
C57 C56 1.383(18) .
C57 H57 0.9300 .
C56 C55 1.277(17) .
C56 H56 0.9300 .
C55 C54 1.350(17) .
C55 C81 1.464(14) .
C54 C53 1.303(17) .
C54 H54 0.9300 .
C53 H53 0.9300 .
C81 C86 1.379(15) 15_455
C81 C82 1.393(15) .
C82 C83 1.379(15) 15_455
C82 H82 0.9300 .
C11 C12 1.469(11) .
C12 C13 1.343(15) .
C12 C17 1.382(15) .
C13 C14 1.401(14) .
C13 H13 0.9300 .
C14 N1 1.361(15) .
C14 C15 1.412(16) .
C15 C16 1.343(16) .
C15 C15 1.462(19) 26_454
C16 C17 1.376(15) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 C22 1.474(10) .
C22 C24 1.354(13) .
C22 C23 1.360(12) .
C42 C41 1.392(14) .
C42 C41 1.430(14) 9
C42 H42 0.9300 .
C41 C42 1.429(14) 5
C41 C35 1.445(13) .
C35 C34A 1.28(3) .
C35 C34B 1.37(2) .
C35 C36A 1.44(3) .
C35 C36B 1.45(2) .
C32 C33A 1.35(3) .
C32 C33B 1.38(2) .
C32 C37A 1.39(3) .
C32 C37B 1.44(2) .
C32 C31 1.463(13) .
C23 C23 1.376(16) 28_445
C23 H23 0.9300 .
C24 C24 1.422(17) 28_445
C24 H24 0.9300 .
C37B C36B 1.44(3) .
C37B H37B 0.9300 .
C34B C33B 1.40(2) .
C34B H34B 0.9300 .
C33A C34A 1.44(4) .
C33A H33A 0.9300 .
C36B H36B 0.9300 .
C34A H34A 0.9300 .
C33B H33B 0.9300 .
C37A C36A 1.36(4) .
C37A H37A 0.9300 .
C36A H36A 0.9300 .
C67A C66A 1.29(4) .
C67A H67A 0.9300 .
C66A H66A 0.9300 .
C67B C66B 1.37(2) .
C67B H67B 0.9300 .
C64A C63A 1.37(4) .
C64A H64A 0.9300 .
C63B C64B 1.41(2) .
C63B H63B 0.9300 .
C66B H66B 0.9300 .
C64B H64B 0.9300 .
C63A H63A 0.9300 .
C77A C76A 1.34(3) .
C77A H77A 0.9300 .
C76A H76A 0.9300 .
C74A C73A 1.41(3) .
C74A H74A 0.9300 .
C73A H73A 0.9300 .
C74B C73B 1.31(4) .
C74B H74B 0.9300 .
C76B C77B 1.40(4) .
C76B H76B 0.9300 .
C73B H73B 0.9300 .
C77B H77B 0.9300 .
N1 N1 1.30(2) 26_454
