#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:09:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121241.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_4121241
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            'C53 H34 N O17 Zn4'
_chemical_formula_weight         1218.29
_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                   60.2419(6)
_cell_length_b                   60.2419(6)
_cell_length_c                   60.2419(6)
_cell_measurement_reflns_used    162486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.11
_cell_measurement_theta_min      6.58
_cell_volume                     218623(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 0.991
_diffrn_measured_fraction_theta_max 0.979
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            252312
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.102
_diffrn_reflns_theta_min         6.572
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.775
_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    0.444
_exptl_crystal_description       block
_exptl_crystal_F_000             29520
_exptl_crystal_size_max          1.660
_exptl_crystal_size_mid          1.500
_exptl_crystal_size_min          1.130
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.60(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         34736
_refine_ls_number_restraints     1833
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1723P)²+212.2014P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3133
_refine_ls_wR_factor_ref         0.3240
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                24673
_reflns_number_total             34736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4100244_si_002_8.cif
_cod_data_source_block           MUF-7h
_cod_original_cell_volume        218623(7)
_cod_database_code               4121241
#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   0.360
_shelx_estimated_absorpt_t_max   0.475
_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
C68A C -0.0998(9) 0.0987(8) 0.2406(6) 0.44(5) Uiso 0.549(11) 1 d D U P
H6A1 H -0.0994 0.0951 0.2561 0.654 Uiso 0.549(11) 1 calc R U P
H6A2 H -0.1059 0.0865 0.2325 0.654 Uiso 0.549(11) 1 calc R U P
H6A3 H -0.1088 0.1116 0.2384 0.654 Uiso 0.549(11) 1 calc R U P
Zn1 Zn 0.03850(2) 0.09078(2) 0.25908(2) 0.0658(3) Uani 1 1 d . U .
Zn2 Zn 0.00963(2) 0.12420(2) 0.28843(2) 0.0721(3) Uani 1 1 d . U .
Zn3 Zn -0.01391(2) 0.08674(2) 0.25974(2) 0.0640(3) Uani 1 1 d . U .
Zn4 Zn 0.00915(2) 0.12747(2) 0.23587(2) 0.0665(3) Uani 1 1 d . U .
O1 O 0.01070(8) 0.10733(7) 0.26067(8) 0.0543(10) Uani 1 1 d . U .
O72 O 0.03757(19) 0.12314(18) 0.30285(19) 0.139(2) Uani 1 1 d . U .
O71 O 0.05770(19) 0.09512(17) 0.2835(2) 0.149(3) Uani 1 1 d . U .
O61 O -0.03286(15) 0.09259(14) 0.23397(15) 0.111(3) Uani 1 1 d . U .
O62 O -0.01770(15) 0.12302(15) 0.21888(16) 0.117(3) Uani 1 1 d . U .
O52 O -0.03401(15) 0.08946(15) 0.28410(16) 0.118(3) Uani 1 1 d . U .
O51 O -0.01977(17) 0.12014(15) 0.3008(2) 0.142(4) Uani 1 1 d . U .
O11 O 0.00725(14) 0.15846(10) 0.24385(13) 0.097(2) Uani 1 1 d . U .
O12 O 0.00750(14) 0.15660(10) 0.28113(13) 0.092(2) Uani 1 1 d . U .
O22 O -0.00484(13) 0.05618(9) 0.25659(16) 0.102(2) Uani 1 1 d . U .
O21 O 0.03251(13) 0.05868(10) 0.25682(14) 0.092(2) Uani 1 1 d . U .
O31 O 0.05270(17) 0.09703(15) 0.23078(16) 0.125(3) Uani 1 1 d . U .
O32 O 0.03380(15) 0.12533(15) 0.21615(15) 0.112(3) Uani 1 1 d . U .
C71 C 0.0574(3) 0.1104(3) 0.2969(3) 0.145(3) Uani 1 1 d . U .
C72 C 0.0723(3) 0.1115(3) 0.3164(3) 0.185(7) Uani 1 1 d D U .
C75 C 0.1053(3) 0.1150(2) 0.3489(3) 0.182(7) Uani 1 1 d D U .
C85 C 0.1236(3) 0.1177(3) 0.3651(4) 0.186(8) Uani 1 1 d . U .
C86 C 0.1237(3) 0.1358(3) 0.3792(3) 0.168(8) Uani 1 1 d . U .
H86 H 0.1128 0.1466 0.3778 0.201 Uiso 1 1 calc R U .
C84 C 0.1395(3) 0.1016(3) 0.3671(3) 0.180(9) Uani 1 1 d . U .
H84 H 0.1393 0.0896 0.3574 0.216 Uiso 1 1 calc R U .
C83 C 0.1559(3) 0.1025(3) 0.3833(3) 0.179(9) Uani 1 1 d . U .
C65 C -0.0854(2) 0.1144(3) 0.1729(3) 0.157(7) Uani 1 1 d D U .
C62 C -0.0506(2) 0.1097(2) 0.2037(2) 0.134(5) Uani 1 1 d D U .
C61 C -0.0323(2) 0.1082(2) 0.2201(3) 0.113(4) Uani 1 1 d . U .
C51 C -0.0345(3) 0.1056(2) 0.2985(3) 0.129(5) Uani 1 1 d . U .
C52 C -0.0538(3) 0.1060(2) 0.3143(3) 0.141(5) Uani 1 1 d D U .
C57 C -0.0737(3) 0.0987(4) 0.3078(4) 0.220(10) Uani 1 1 d D U .
H57 H -0.0747 0.0917 0.2941 0.264 Uiso 1 1 calc R U .
C56 C -0.0924(3) 0.1009(4) 0.3199(3) 0.234(11) Uani 1 1 d D U .
H56 H -0.1060 0.0971 0.3136 0.280 Uiso 1 1 calc R U .
C55 C -0.0919(3) 0.1083(3) 0.3405(3) 0.176(8) Uani 1 1 d D U .
C54 C -0.0721(3) 0.1148(4) 0.3467(4) 0.244(11) Uani 1 1 d D U .
H54 H -0.0712 0.1220 0.3603 0.292 Uiso 1 1 calc R U .
C53 C -0.0530(3) 0.1124(2) 0.3355(3) 0.231(9) Uani 1 1 d D U .
C81 C -0.1118(3) 0.1096(3) 0.3540(3) 0.161(8) Uani 1 1 d . U .
C82 C -0.1291(3) 0.0940(3) 0.3519(3) 0.175(9) Uani 1 1 d . U .
H82 H -0.1284 0.0834 0.3407 0.210 Uiso 1 1 calc R U .
C11 C 0.00649(17) 0.16675(13) 0.2633(2) 0.082(2) Uani 1 1 d . U .
C12 C 0.0050(2) 0.19199(15) 0.2645(2) 0.102(3) Uani 1 1 d . U .
C13 C 0.0037(3) 0.20409(18) 0.2453(3) 0.140(5) Uani 1 1 d . U .
H13 H 0.0040 0.1974 0.2314 0.168 Uiso 1 1 calc R U .
C14 C 0.0019(4) 0.22758(19) 0.2480(3) 0.154(6) Uani 1 1 d . U .
C15 C 0.0006(3) 0.23799(18) 0.2687(3) 0.132(5) Uani 1 1 d . U .
C16 C 0.0018(3) 0.22504(19) 0.2867(3) 0.151(6) Uani 1 1 d . U .
H16 H 0.0013 0.2314 0.3008 0.181 Uiso 1 1 calc R U .
C17 C 0.0036(3) 0.20258(18) 0.2845(3) 0.134(5) Uani 1 1 d . U .
H17 H 0.0038 0.1940 0.2973 0.161 Uiso 1 1 calc R U .
C21 C 0.0146(2) 0.04827(13) 0.25564(19) 0.085(3) Uani 1 1 d . U .
C22 C 0.0159(2) 0.02305(14) 0.2525(2) 0.101(3) Uani 1 1 d . U .
C42 C 0.1075(3) 0.1398(3) 0.1282(3) 0.157(7) Uani 1 1 d . U .
H42 H 0.0955 0.1493 0.1301 0.188 Uiso 1 1 calc R U .
C41 C 0.1107(3) 0.1222(3) 0.1431(3) 0.160(7) Uani 1 1 d . U .
C35 C 0.0945(3) 0.1182(2) 0.1613(3) 0.159(6) Uani 1 1 d D U .
C32 C 0.0658(2) 0.1132(2) 0.1975(2) 0.135(5) Uani 1 1 d D U .
C31 C 0.0492(2) 0.1114(2) 0.2161(2) 0.109(4) Uani 1 1 d . U .
N1 N 0.0024(4) 0.23912(19) 0.2289(2) 0.209(9) Uani 1 1 d . U .
C23B C 0.0332(5) 0.0134(3) 0.2385(5) 0.120(7) Uani 0.5 1 d . U P
C23A C 0.0333(5) 0.0105(3) 0.2651(5) 0.122(7) Uani 0.5 1 d . U P
C25A C 0.0510(7) 0.0202(5) 0.2766(7) 0.208(15) Uani 0.5 1 d . U P
H25A H 0.0515 0.0355 0.2779 0.250 Uiso 0.5 1 calc R U P
C26A C 0.0676(8) 0.0077(7) 0.2860(8) 0.24(2) Uani 0.5 1 d . U P
H26A H 0.0769 0.0148 0.2961 0.291 Uiso 0.5 1 calc R U P
C26B C 0.0713(8) 0.0131(8) 0.2180(9) 0.228(18) Uani 0.5 1 d . U P
H26B H 0.0840 0.0203 0.2129 0.273 Uiso 0.5 1 calc R U P
C25B C 0.0533(7) 0.0251(5) 0.2319(7) 0.187(13) Uani 0.5 1 d . U P
H25B H 0.0553 0.0399 0.2360 0.224 Uiso 0.5 1 calc R U P
C24B C -0.0007(6) 0.0115(5) 0.2562(5) 0.103(9) Uani 0.5 1 d . U P
H24B H -0.0138 0.0187 0.2600 0.123 Uiso 0.5 1 calc R U P
C24A C -0.0008(7) 0.0118(7) 0.2450(6) 0.113(10) Uani 0.5 1 d . U P
H24A H -0.0133 0.0194 0.2402 0.135 Uiso 0.5 1 calc R U P
O53 O -0.0302(4) 0.1165(4) 0.3459(4) 0.297(10) Uani 1 1 d . U .
C58 C -0.0309(8) 0.1247(7) 0.3691(6) 0.38(2) Uani 1 1 d . U .
H58A H -0.0162 0.1291 0.3736 0.569 Uiso 1 1 calc R U .
H58B H -0.0362 0.1132 0.3787 0.569 Uiso 1 1 calc R U .
H58C H -0.0407 0.1373 0.3700 0.569 Uiso 1 1 calc R U .
C37B C 0.0575(5) 0.1197(4) 0.1769(4) 0.149(8) Uani 0.520(12) 1 d D U P
H37B H 0.0424 0.1226 0.1752 0.179 Uiso 0.520(12) 1 calc R U P
C34B C 0.1025(5) 0.1113(4) 0.1815(3) 0.150(8) Uani 0.520(12) 1 d D U P
H34B H 0.1175 0.1080 0.1830 0.181 Uiso 0.520(12) 1 calc R U P
C33A C 0.0770(3) 0.0962(4) 0.1883(3) 0.149(8) Uani 0.480(12) 1 d D U P
C36B C 0.0719(4) 0.1218(4) 0.1585(5) 0.158(8) Uani 0.520(12) 1 d D U P
H36B H 0.0663 0.1256 0.1446 0.189 Uiso 0.520(12) 1 calc R U P
C34A C 0.0910(5) 0.0986(4) 0.1705(5) 0.157(9) Uani 0.480(12) 1 d D U P
H34A H 0.0981 0.0862 0.1649 0.188 Uiso 0.480(12) 1 calc R U P
C33B C 0.0884(3) 0.1091(3) 0.2000(5) 0.154(8) Uani 0.520(12) 1 d D U P
C37A C 0.0694(5) 0.1338(4) 0.1882(5) 0.151(9) Uani 0.480(12) 1 d D U P
H37A H 0.0621 0.1462 0.1939 0.181 Uiso 0.480(12) 1 calc R U P
C36A C 0.0837(5) 0.1361(5) 0.1707(4) 0.153(9) Uani 0.480(12) 1 d D U P
H36A H 0.0861 0.1502 0.1649 0.183 Uiso 0.480(12) 1 calc R U P
O33B O 0.0964(7) 0.1025(5) 0.2198(6) 0.266(16) Uiso 0.520(12) 1 d D U P
O33A O 0.0749(6) 0.0761(6) 0.1976(6) 0.249(16) Uiso 0.480(12) 1 d D U P
C67A C -0.0443(5) 0.1154(4) 0.1813(4) 0.153(8) Uani 0.549(11) 1 d D U P
H67A H -0.0297 0.1175 0.1768 0.184 Uiso 0.549(11) 1 calc R U P
C66A C -0.0626(3) 0.1173(4) 0.1669(5) 0.159(8) Uani 0.549(11) 1 d D U P
H66A H -0.0597 0.1207 0.1522 0.191 Uiso 0.549(11) 1 calc R U P
C67B C -0.0560(4) 0.1297(5) 0.1944(5) 0.149(8) Uani 0.451(11) 1 d D U P
H67B H -0.0479 0.1421 0.1986 0.178 Uiso 0.451(11) 1 calc R U P
C64A C -0.0910(5) 0.1086(4) 0.1953(4) 0.162(9) Uani 0.549(11) 1 d D U P
H64A H -0.1057 0.1062 0.1996 0.195 Uiso 0.549(11) 1 calc R U P
C63B C -0.0630(3) 0.0915(4) 0.1974(3) 0.150(8) Uani 0.451(11) 1 d D U P
C66B C -0.0729(5) 0.1325(5) 0.1793(5) 0.161(10) Uani 0.451(11) 1 d D U P
H66B H -0.0758 0.1465 0.1733 0.193 Uiso 0.451(11) 1 calc R U P
C64B C -0.0803(4) 0.0942(5) 0.1827(5) 0.154(9) Uani 0.451(11) 1 d D U P
H64B H -0.0889 0.0819 0.1791 0.185 Uiso 0.451(11) 1 calc R U P
C63A C -0.0732(3) 0.1067(3) 0.2107(4) 0.159(8) Uani 0.549(11) 1 d D U P
O63B O -0.0577(6) 0.0718(6) 0.2062(6) 0.234(15) Uiso 0.451(11) 1 d D U P
O63A O -0.0774(7) 0.1031(5) 0.2328(5) 0.266(15) Uiso 0.549(11) 1 d D U P
C77A C 0.0679(6) 0.1189(5) 0.3381(5) 0.183(9) Uani 0.531(14) 1 d D U P
H77A H 0.0534 0.1229 0.3416 0.220 Uiso 0.531(14) 1 calc R U P
C76A C 0.0839(4) 0.1206(5) 0.3548(6) 0.184(9) Uani 0.531(14) 1 d D U P
H76A H 0.0803 0.1252 0.3690 0.220 Uiso 0.531(14) 1 calc R U P
C74A C 0.1105(6) 0.1074(4) 0.3270(4) 0.186(9) Uani 0.531(14) 1 d D U P
H74A H 0.1250 0.1033 0.3236 0.223 Uiso 0.531(14) 1 calc R U P
C73A C 0.0940(4) 0.1060(3) 0.3106(6) 0.193(9) Uani 0.531(14) 1 d D U P
O73A O 0.0991(8) 0.1005(6) 0.2893(7) 0.313(19) Uiso 0.531(14) 1 d D U P
C74B C 0.0988(5) 0.0957(5) 0.3404(5) 0.182(10) Uani 0.469(14) 1 d D U P
H74B H 0.1055 0.0828 0.3457 0.218 Uiso 0.469(14) 1 calc R U P
C76B C 0.0938(5) 0.1316(6) 0.3403(5) 0.179(10) Uani 0.469(14) 1 d D U P
H76B H 0.0971 0.1457 0.3458 0.215 Uiso 0.469(14) 1 calc R U P
C73B C 0.0831(4) 0.0937(5) 0.3246(4) 0.183(9) Uani 0.469(14) 1 d D U P
O73B O 0.0779(7) 0.0729(7) 0.3184(7) 0.31(2) Uiso 0.469(14) 1 d D U P
C77B C 0.0782(6) 0.1308(5) 0.3248(6) 0.188(10) Uani 0.469(14) 1 d D U P
H77B H 0.0714 0.1438 0.3199 0.225 Uiso 0.469(14) 1 calc R U P
C78B C 0.0890(11) 0.0528(5) 0.3248(11) 0.49(7) Uiso 0.469(14) 1 d D U P
H7B1 H 0.0824 0.0404 0.3173 0.736 Uiso 0.469(14) 1 calc R U P
H7B2 H 0.0877 0.0508 0.3405 0.736 Uiso 0.469(14) 1 calc R U P
H7B3 H 0.1044 0.0538 0.3208 0.736 Uiso 0.469(14) 1 calc R U P
C38B C 0.1208(8) 0.0994(8) 0.2230(7) 0.31(4) Uiso 0.520(12) 1 d D U P
H3B1 H 0.1236 0.0941 0.2378 0.468 Uiso 0.520(12) 1 calc R U P
H3B2 H 0.1282 0.1133 0.2208 0.468 Uiso 0.520(12) 1 calc R U P
H3B3 H 0.1262 0.0887 0.2124 0.468 Uiso 0.520(12) 1 calc R U P
C68B C -0.0693(10) 0.0515(5) 0.2006(10) 0.46(7) Uiso 0.451(11) 1 d D U P
H6B1 H -0.0635 0.0395 0.2093 0.697 Uiso 0.451(11) 1 calc R U P
H6B2 H -0.0673 0.0483 0.1851 0.697 Uiso 0.451(11) 1 calc R U P
H6B3 H -0.0849 0.0532 0.2036 0.697 Uiso 0.451(11) 1 calc R U P
C78A C 0.1204(9) 0.0932(8) 0.2824(7) 0.37(4) Uiso 0.531(14) 1 d D U P
H7A1 H 0.1199 0.0890 0.2671 0.552 Uiso 0.531(14) 1 calc R U P
H7A2 H 0.1249 0.0807 0.2912 0.552 Uiso 0.531(14) 1 calc R U P
H7A3 H 0.1309 0.1051 0.2843 0.552 Uiso 0.531(14) 1 calc R U P
C38A C 0.0846(10) 0.0559(5) 0.1897(10) 0.49(7) Uiso 0.480(12) 1 d D U P
H3A1 H 0.0796 0.0437 0.1987 0.738 Uiso 0.480(12) 1 calc R U P
H3A2 H 0.1005 0.0569 0.1905 0.738 Uiso 0.480(12) 1 calc R U P
H3A3 H 0.0802 0.0534 0.1746 0.738 Uiso 0.480(12) 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'
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
O63A C68A H6A1 109.5 . .
O63A C68A H6A2 109.5 . .
H6A1 C68A H6A2 109.5 . .
O63A C68A H6A3 109.5 . .
H6A1 C68A H6A3 109.5 . .
H6A2 C68A H6A3 109.5 . .
O71 Zn1 O31 112.7(5) . .
O71 Zn1 O1 114.6(4) . .
O31 Zn1 O1 108.8(3) . .
O71 Zn1 O21 107.6(4) . .
O31 Zn1 O21 102.1(4) . .
O1 Zn1 O21 110.3(3) . .
O72 Zn2 O51 129.2(6) . .
O72 Zn2 O1 110.2(4) . .
O51 Zn2 O1 107.0(4) . .
O72 Zn2 O12 101.0(4) . .
O51 Zn2 O12 98.5(4) . .
O1 Zn2 O12 108.7(3) . .
O52 Zn3 O22 109.7(4) . .
O52 Zn3 O1 114.1(3) . .
O22 Zn3 O1 113.4(3) . .
O52 Zn3 O61 102.9(4) . .
O22 Zn3 O61 105.0(4) . .
O1 Zn3 O61 110.8(3) . .
O32 Zn4 O1 113.7(3) . .
O32 Zn4 O11 105.5(4) . .
O1 Zn4 O11 114.7(3) . .
O32 Zn4 O62 108.2(4) . .
O1 Zn4 O62 111.3(3) . .
O11 Zn4 O62 102.5(4) . .
Zn4 O1 Zn3 110.1(2) . .
Zn4 O1 Zn1 109.0(3) . .
Zn3 O1 Zn1 109.2(2) . .
Zn4 O1 Zn2 109.5(2) . .
Zn3 O1 Zn2 109.4(3) . .
Zn1 O1 Zn2 109.6(2) . .
C71 O72 Zn2 129.0(9) . .
C71 O71 Zn1 127.5(10) . .
C61 O61 Zn3 130.2(8) . .
C61 O62 Zn4 130.9(8) . .
C51 O52 Zn3 126.2(8) . .
C51 O51 Zn2 134.0(8) . .
C11 O11 Zn4 127.6(6) . .
C11 O12 Zn2 132.5(6) . .
C21 O22 Zn3 128.7(6) . .
C21 O21 Zn1 130.8(6) . .
C31 O31 Zn1 132.5(8) . .
C31 O32 Zn4 128.6(8) . .
O71 C71 O72 124.5(13) . .
O71 C71 C72 123.4(14) . .
O72 C71 C72 105.9(14) . .
C77B C72 C73B 115(2) . .
C77B C72 C73A 92.9(18) . .
C73B C72 C73A 56.6(11) . .
C77B C72 C77A 54.1(18) . .
C73B C72 C77A 89.9(16) . .
C73A C72 C77A 119(2) . .
C77B C72 C71 120.8(18) . .
C73B C72 C71 123.2(17) . .
C73A C72 C71 111.0(19) . .
C77A C72 C71 130(2) . .
C76B C75 C74B 111(2) . .
C76B C75 C76A 54.9(18) . .
C74B C75 C76A 92.1(18) . .
C76B C75 C74A 89.9(18) . .
C74B C75 C74A 55.4(18) . .
C76A C75 C74A 121(2) . .
C76B C75 C85 124.1(18) . .
C74B C75 C85 124.7(18) . .
C76A C75 C85 119.8(19) . .
C74A C75 C85 118.8(19) . .
C84 C85 C86 119.8(12) . .
C84 C85 C75 120.0(12) . .
C86 C85 C75 120.0(12) . .
C85 C86 C81 121.2(12) . 40_445
C85 C86 H86 119.4 . .
C81 C86 H86 119.4 40_445 .
C85 C84 C83 122.3(12) . .
C85 C84 H84 118.9 . .
C83 C84 H84 118.9 . .
C84 C83 C82 118.1(12) . 40_445
C84 C83 C65 122.6(12) . 30_445
C82 C83 C65 119.2(11) 40_445 30_445
C64B C65 C66B 117(2) . .
C64B C65 C66A 90.0(15) . .
C66B C65 C66A 56.5(16) . .
C64B C65 C64A 56.1(15) . .
C66B C65 C64A 93.5(15) . .
C66A C65 C64A 119.6(18) . .
C64B C65 C83 122.7(16) . 36_454
C66B C65 C83 120.2(16) . 36_454
C66A C65 C83 119.1(16) . 36_454
C64A C65 C83 121.2(16) . 36_454
C67B C62 C63B 117.3(19) . .
C67B C62 C63A 90.1(14) . .
C63B C62 C63A 57.9(9) . .
C67B C62 C67A 58.2(15) . .
C63B C62 C67A 94.3(13) . .
C63A C62 C67A 123.6(18) . .
C67B C62 C61 120.4(15) . .
C63B C62 C61 122.3(15) . .
C63A C62 C61 119.8(15) . .
C67A C62 C61 116.4(15) . .
O62 C61 O61 126.0(11) . .
O62 C61 C62 115.9(11) . .
O61 C61 C62 118.1(11) . .
O51 C51 O52 125.2(11) . .
O51 C51 C52 118.1(12) . .
O52 C51 C52 116.7(12) . .
C57 C52 C53 114.1(14) . .
C57 C52 C51 120.4(14) . .
C53 C52 C51 125.4(15) . .
C52 C57 C56 124.2(17) . .
C52 C57 H57 117.9 . .
C56 C57 H57 117.9 . .
C55 C56 C57 121.4(19) . .
C55 C56 H56 119.3 . .
C57 C56 H56 119.3 . .
C54 C55 C56 112.8(15) . .
C54 C55 C81 125.3(14) . .
C56 C55 C81 121.8(15) . .
C55 C54 C53 127.4(16) . .
C55 C54 H54 116.3 . .
C53 C54 H54 116.3 . .
C52 C53 C54 118.6(17) . .
C52 C53 O53 118.1(14) . .
C54 C53 O53 123.3(16) . .
C82 C81 C86 117.4(12) . 15_455
C82 C81 C55 121.4(12) . .
C86 C81 C55 121.2(12) 15_455 .
C81 C82 C83 121.1(12) . 15_455
C81 C82 H82 119.4 . .
C83 C82 H82 119.4 15_455 .
O12 C11 O11 127.0(8) . .
O12 C11 C12 117.1(10) . .
O11 C11 C12 115.9(10) . .
C17 C12 C13 119.5(10) . .
C17 C12 C11 120.8(11) . .
C13 C12 C11 119.6(11) . .
C12 C13 C14 116.0(13) . .
C12 C13 H13 122.0 . .
C14 C13 H13 122.0 . .
N1 C14 C15 122.1(12) . .
N1 C14 C13 114.6(15) . .
C15 C14 C13 123.2(14) . .
C16 C15 C14 117.4(11) . .
C16 C15 C15 125.7(8) . 26_454
C14 C15 C15 116.8(7) . 26_454
C15 C16 C17 120.1(15) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C12 C17 C16 123.8(14) . .
C12 C17 H17 118.1 . .
C16 C17 H17 118.1 . .
O21 C21 O22 127.4(8) . .
O21 C21 C22 117.3(10) . .
O22 C21 C22 115.3(10) . .
C24B C22 C24A 31(2) . .
C24B C22 C23B 117.1(18) . .
C24A C22 C23B 98(2) . .
C24B C22 C23A 101(2) . .
C24A C22 C23A 117(2) . .
C23B C22 C23A 66.0(15) . .
C24B C22 C21 119.4(18) . .
C24A C22 C21 121(2) . .
C23B C22 C21 120.5(13) . .
C23A C22 C21 118.3(12) . .
C41 C42 C41 120.6(13) 9 .
C41 C42 H42 119.7 9 .
C41 C42 H42 119.7 . .
C42 C41 C42 119.4(13) 5 .
C42 C41 C35 120.0(12) 5 .
C42 C41 C35 120.4(12) . .
C34A C35 C34B 54.1(16) . .
C34A C35 C36A 116.5(19) . .
C34B C35 C36A 92.2(15) . .
C34A C35 C36B 91.8(16) . .
C34B C35 C36B 120(2) . .
C36A C35 C36B 57.5(16) . .
C34A C35 C41 124.3(16) . .
C34B C35 C41 118.2(17) . .
C36A C35 C41 119.0(15) . .
C36B C35 C41 121.9(16) . .
C33A C32 C37A 116.0(18) . .
C33A C32 C33B 54.5(9) . .
C37A C32 C33B 92.9(14) . .
C33A C32 C37B 91.3(13) . .
C37A C32 C37B 56.2(15) . .
C33B C32 C37B 119.7(19) . .
C33A C32 C31 125.9(14) . .
C37A C32 C31 118.0(14) . .
C33B C32 C31 123.8(16) . .
C37B C32 C31 116.4(15) . .
O32 C31 O31 126.0(11) . .
O32 C31 C32 116.4(11) . .
O31 C31 C32 117.4(11) . .
N1 N1 C14 120.0(10) 26_454 .
C23A C23B C22 119(2) 28_445 .
C23A C23B C25B 116(3) 28_445 .
C22 C23B C25B 124(2) . .
C25A C23A C23B 120(3) . 28_445
C25A C23A C22 125(2) . .
C23B C23A C22 115(2) 28_445 .
C26A C25A C23A 122(3) . .
C26A C25A H25A 118.9 . .
C23A C25A H25A 118.9 . .
C26B C26A C25A 125(4) 28_445 .
C26B C26A H26A 117.4 28_445 .
C25A C26A H26A 117.4 . .
C26A C26B C25B 115(4) 28_445 .
C26A C26B H26B 122.3 28_445 .
C25B C26B H26B 122.3 . .
C23B C25B C26B 120(3) . .
C23B C25B H25B 119.9 . .
C26B C25B H25B 119.9 . .
C22 C24B C24A 124(4) . 28_445
C22 C24B C24B 114(2) . 28_445
C24A C24B C24B 25(2) 28_445 28_445
C22 C24B H24B 118.1 . .
C24A C24B H24B 118.1 28_445 .
C24B C24B H24B 121.7 28_445 .
C22 C24A C24B 122(4) . 28_445
C22 C24A C24A 110(3) . 28_445
C24B C24A C24A 26.0(17) 28_445 28_445
C22 C24A H24A 118.8 . .
C24B C24A H24A 118.8 28_445 .
C24A C24A H24A 125.2 28_445 .
C58 O53 C53 114(2) . .
O53 C58 H58A 109.5 . .
O53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C32 C37B C36B 120(2) . .
C32 C37B H37B 119.9 . .
C36B C37B H37B 119.9 . .
C35 C34B C33B 121(2) . .
C35 C34B H34B 119.4 . .
C33B C34B H34B 119.4 . .
O33A C33A C32 118(2) . .
O33A C33A C34A 119(2) . .
C32 C33A C34A 123(2) . .
C35 C36B C37B 120(2) . .
C35 C36B H36B 120.2 . .
C37B C36B H36B 120.2 . .
C35 C34A C33A 122(2) . .
C35 C34A H34A 119.2 . .
C33A C34A H34A 119.2 . .
O33B C33B C32 120(2) . .
O33B C33B C34B 121(2) . .
C32 C33B C34B 119(2) . .
C36A C37A C32 120(2) . .
C36A C37A H37A 120.0 . .
C32 C37A H37A 120.0 . .
C37A C36A C35 122(2) . .
C37A C36A H36A 118.8 . .
C35 C36A H36A 118.8 . .
C33B O33B C38B 120(3) . .
C33A O33A C38A 126(3) . .
C66A C67A C62 113(2) . .
C66A C67A H67A 123.6 . .
C62 C67A H67A 123.6 . .
C67A C66A C65 126(2) . .
C67A C66A H66A 117.0 . .
C65 C66A H66A 117.0 . .
C62 C67B C66B 124(2) . .
C62 C67B H67B 118.1 . .
C66B C67B H67B 118.1 . .
C63A C64A C65 117(2) . .
C63A C64A H64A 121.4 . .
C65 C64A H64A 121.4 . .
O63B C63B C64B 123(2) . .
O63B C63B C62 118(2) . .
C64B C63B C62 119(2) . .
C67B C66B C65 119(2) . .
C67B C66B H66B 120.4 . .
C65 C66B H66B 120.4 . .
C63B C64B C65 123(2) . .
C63B C64B H64B 118.4 . .
C65 C64B H64B 118.4 . .
O63A C63A C64A 120(2) . .
O63A C63A C62 119(2) . .
C64A C63A C62 121(2) . .
C63B O63B C68B 123(3) . .
C63A O63A C68A 121(3) . .
C76A C77A C72 124(3) . .
C76A C77A H77A 117.9 . .
C72 C77A H77A 117.9 . .
C75 C76A C77A 116(3) . .
C75 C76A H76A 121.9 . .
C77A C76A H76A 121.9 . .
C73A C74A C75 121(3) . .
C73A C74A H74A 119.6 . .
C75 C74A H74A 119.6 . .
O73A C73A C72 120(3) . .
O73A C73A C74A 121(2) . .
C72 C73A C74A 118(3) . .
C73A O73A C78A 124(3) . .
C75 C74B C73B 124(3) . .
C75 C74B H74B 118.2 . .
C73B C74B H74B 118.2 . .
C75 C76B C77B 128(3) . .
C75 C76B H76B 116.0 . .
C77B C76B H76B 116.0 . .
O73B C73B C72 122(3) . .
O73B C73B C74B 116(2) . .
C72 C73B C74B 122(3) . .
C73B O73B C78B 127(3) . .
C72 C77B C76B 120(3) . .
C72 C77B H77B 120.0 . .
C76B C77B H77B 120.0 . .
O73B C78B H7B1 109.5 . .
O73B C78B H7B2 109.5 . .
H7B1 C78B H7B2 109.5 . .
O73B C78B H7B3 109.5 . .
H7B1 C78B H7B3 109.5 . .
H7B2 C78B H7B3 109.5 . .
O33B C38B H3B1 109.5 . .
O33B C38B H3B2 109.5 . .
H3B1 C38B H3B2 109.5 . .
O33B C38B H3B3 109.5 . .
H3B1 C38B H3B3 109.5 . .
H3B2 C38B H3B3 109.5 . .
O63B C68B H6B1 109.5 . .
O63B C68B H6B2 109.5 . .
H6B1 C68B H6B2 109.5 . .
O63B C68B H6B3 109.5 . .
H6B1 C68B H6B3 109.5 . .
H6B2 C68B H6B3 109.5 . .
O73A C78A H7A1 109.5 . .
O73A C78A H7A2 109.5 . .
H7A1 C78A H7A2 109.5 . .
O73A C78A H7A3 109.5 . .
H7A1 C78A H7A3 109.5 . .
H7A2 C78A H7A3 109.5 . .
O33A C38A H3A1 109.5 . .
O33A C38A H3A2 109.5 . .
H3A1 C38A H3A2 109.5 . .
O33A C38A H3A3 109.5 . .
H3A1 C38A H3A3 109.5 . .
H3A2 C38A H3A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C68A O63A 1.45(3) .
C68A H6A1 0.9600 .
C68A H6A2 0.9600 .
C68A H6A3 0.9600 .
Zn1 O71 1.888(9) .
Zn1 O31 1.944(8) .
Zn1 O1 1.951(5) .
Zn1 O21 1.972(6) .
Zn2 O72 1.895(10) .
Zn2 O51 1.936(8) .
Zn2 O1 1.958(5) .
Zn2 O12 2.005(6) .
Zn3 O52 1.909(8) .
Zn3 O22 1.930(6) .
Zn3 O1 1.934(5) .
Zn3 O61 1.959(8) .
Zn4 O32 1.906(8) .
Zn4 O1 1.927(5) .
Zn4 O11 1.931(6) .
Zn4 O62 1.932(8) .
O72 C71 1.47(2) .
O71 C71 1.224(18) .
O61 C61 1.257(15) .
O62 C61 1.257(14) .
O52 C51 1.305(15) .
O51 C51 1.253(16) .
O11 C11 1.276(13) .
O12 C11 1.236(13) .
O22 C21 1.265(13) .
O21 C21 1.250(12) .
O31 C31 1.255(14) .
O32 C31 1.249(14) .
C71 C72 1.48(2) .
C72 C77B 1.32(2) .
C72 C73B 1.35(2) .
C72 C73A 1.39(2) .
C72 C77A 1.41(2) .
C75 C76B 1.32(2) .
C75 C74B 1.33(2) .
C75 C76A 1.38(2) .
C75 C74A 1.43(2) .
C75 C85 1.479(19) .
C85 C84 1.373(19) .
C85 C86 1.381(17) .
C86 C81 1.431(18) 40_445
C86 H86 0.9300 .
C84 C83 1.390(18) .
C84 H84 0.9300 .
C83 C82 1.423(18) 40_445
C83 C65 1.458(18) 30_445
C65 C64B 1.382(19) .
C65 C66B 1.38(2) .
C65 C66A 1.43(2) .
C65 C64A 1.43(2) .
C65 C83 1.458(18) 36_454
C62 C67B 1.37(2) .
C62 C63B 1.383(19) .
C62 C63A 1.439(19) .
C62 C67A 1.44(2) .
C62 C61 1.481(17) .
C51 C52 1.503(17) .
C52 C57 1.330(16) .
C52 C53 1.335(16) .
C57 C56 1.351(16) .
C57 H57 0.9300 .
C56 C55 1.318(16) .
C56 H56 0.9300 .
C55 C54 1.310(17) .
C55 C81 1.452(19) .
C54 C53 1.341(16) .
C54 H54 0.9300 .
C53 O53 1.53(3) .
C81 C82 1.407(18) .
C81 C86 1.431(18) 15_455
C82 C83 1.423(18) 15_455
C82 H82 0.9300 .
C11 C12 1.525(12) .
C12 C17 1.364(18) .
C12 C13 1.369(18) .
C13 C14 1.428(16) .
C13 H13 0.9300 .
C14 N1 1.342(19) .
C14 C15 1.40(2) .
C15 C16 1.34(2) .
C15 C15 1.45(2) 26_454
C16 C17 1.364(16) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 C22 1.533(12) .
C22 C24B 1.24(4) .
C22 C24A 1.30(4) .
C22 C23B 1.46(3) .
C22 C23A 1.50(3) .
C42 C41 1.390(18) 9
C42 C41 1.402(17) .
C42 H42 0.9300 .
C41 C42 1.390(18) 5
C41 C35 1.484(17) .
C35 C34A 1.322(19) .
C35 C34B 1.37(2) .
C35 C36A 1.384(19) .
C35 C36B 1.39(2) .
C32 C33A 1.349(18) .
C32 C37A 1.379(19) .
C32 C33B 1.392(19) .
C32 C37B 1.40(2) .
C32 C31 1.507(16) .
N1 N1 1.34(2) 26_454
C23B C23A 1.45(3) 28_445
C23B C25B 1.46(4) .
C23A C25A 1.40(4) .
C23A C23B 1.45(3) 28_445
C25A C26A 1.37(5) .
C25A H25A 0.9300 .
C26A C26B 1.30(5) 28_445
C26A H26A 0.9300 .
C26B C26A 1.30(5) 28_445
C26B C25B 1.55(5) .
C26B H26B 0.9300 .
C25B H25B 0.9300 .
C24B C24A 1.41(2) 28_445
C24B C24B 1.58(6) 28_445
C24B H24B 0.9300 .
C24A C24B 1.41(2) 28_445
C24A C24A 1.54(9) 28_445
C24A H24A 0.9300 .
O53 C58 1.49(4) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C37B C36B 1.41(2) .
C37B H37B 0.9300 .
C34B C33B 1.41(2) .
C34B H34B 0.9300 .
C33A O33A 1.34(2) .
C33A C34A 1.37(2) .
C36B H36B 0.9300 .
C34A H34A 0.9300 .
C33B O33B 1.35(2) .
C37A C36A 1.37(2) .
C37A H37A 0.9300 .
C36A H36A 0.9300 .
O33B C38B 1.49(3) .
O33A C38A 1.43(3) .
C67A C66A 1.41(2) .
C67A H67A 0.9300 .
C66A H66A 0.9300 .
C67B C66B 1.38(2) .
C67B H67B 0.9300 .
C64A C63A 1.42(2) .
C64A H64A 0.9300 .
C63B O63B 1.34(2) .
C63B C64B 1.38(2) .
C66B H66B 0.9300 .
C64B H64B 0.9300 .
C63A O63A 1.37(2) .
O63B C68B 1.45(3) .
C77A C76A 1.40(2) .
C77A H77A 0.9300 .
C76A H76A 0.9300 .
C74A C73A 1.41(2) .
C74A H74A 0.9300 .
C73A O73A 1.36(2) .
O73A C78A 1.42(3) .
C74B C73B 1.35(2) .
C74B H74B 0.9300 .
C76B C77B 1.33(2) .
C76B H76B 0.9300 .
C73B O73B 1.35(3) .
O73B C78B 1.44(3) .
C77B H77B 0.9300 .
C78B H7B1 0.9600 .
C78B H7B2 0.9600 .
C78B H7B3 0.9600 .
C38B H3B1 0.9600 .
C38B H3B2 0.9600 .
C38B H3B3 0.9600 .
C68B H6B1 0.9600 .
C68B H6B2 0.9600 .
C68B H6B3 0.9600 .
C78A H7A1 0.9600 .
C78A H7A2 0.9600 .
C78A H7A3 0.9600 .
C38A H3A1 0.9600 .
C38A H3A2 0.9600 .
C38A H3A3 0.9600 .
