#------------------------------------------------------------------------------
#$Date: 2016-03-22 20:09:53 +0100 (mar 22 de mar de 2016) $
#$Revision: 179014 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121239.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_4121239
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            'C51 H33 N O17 Zn4'
_chemical_formula_weight         1193.26
_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                   60.2594(6)
_cell_length_b                   60.2594(6)
_cell_length_c                   60.2594(6)
_cell_measurement_reflns_used    101635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.03
_cell_measurement_theta_min      6.57
_cell_volume                     218814(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 0.939
_diffrn_measured_fraction_theta_max 0.996
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            206005
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.061
_diffrn_reflns_theta_min         6.570
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.435
_exptl_crystal_description       block
_exptl_crystal_F_000             28896
_exptl_crystal_size_max          1.323
_exptl_crystal_size_mid          1.274
_exptl_crystal_size_min          0.782
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         30770
_refine_ls_number_restraints     1550
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0897
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.2939
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                21687
_reflns_number_total             30770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4100244_si_002_6.cif
_cod_data_source_block           MUF-7f
_cod_original_cell_volume        218814(7)
_cod_database_code               4121239
#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   0.429
_shelx_estimated_absorpt_t_max   0.584
_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 -0.0996(8) 0.0999(8) 0.2410(5) 0.50(5) Uiso 0.666(10) 1 d D U P
H6A1 H -0.0984 0.0964 0.2565 0.754 Uiso 0.666(10) 1 calc R U P
H6A2 H -0.1048 0.0871 0.2330 0.754 Uiso 0.666(10) 1 calc R U P
H6A3 H -0.1098 0.1119 0.2389 0.754 Uiso 0.666(10) 1 calc R U P
Zn1 Zn 0.03755(2) 0.08970(2) 0.25846(2) 0.0662(3) Uani 1 1 d . . .
Zn2 Zn 0.00994(2) 0.12408(2) 0.28831(2) 0.0782(3) Uani 1 1 d . . .
Zn3 Zn -0.01487(2) 0.08754(2) 0.25973(2) 0.0672(3) Uani 1 1 d . . .
Zn4 Zn 0.00900(2) 0.12747(2) 0.23561(2) 0.0713(3) Uani 1 1 d . . .
O1 O 0.01030(8) 0.10725(6) 0.26034(8) 0.0657(11) Uani 1 1 d . U .
O72 O 0.0402(2) 0.12375(19) 0.2984(2) 0.188(4) Uani 1 1 d . U .
O71 O 0.05821(18) 0.09398(14) 0.28181(18) 0.162(4) Uani 1 1 d . U .
O61 O -0.03391(12) 0.09372(11) 0.23427(13) 0.115(2) Uani 1 1 d . U .
O62 O -0.01814(13) 0.12354(13) 0.21856(14) 0.124(3) Uani 1 1 d . U .
O52 O -0.03480(14) 0.09035(12) 0.28469(14) 0.125(3) Uani 1 1 d . U .
O51 O -0.02001(15) 0.12063(12) 0.30017(18) 0.152(4) Uani 1 1 d . U .
O11 O 0.00755(12) 0.15867(9) 0.24350(12) 0.1034(19) Uani 1 1 d . U .
O12 O 0.00743(11) 0.15691(9) 0.28075(12) 0.0954(17) Uani 1 1 d . U .
O22 O -0.00655(11) 0.05650(9) 0.25633(12) 0.0962(17) Uani 1 1 d . U .
O21 O 0.03084(11) 0.05731(8) 0.25622(12) 0.0960(18) Uani 1 1 d . U .
O31 O 0.05199(13) 0.09583(12) 0.22997(14) 0.122(3) Uani 1 1 d . U .
O32 O 0.03367(13) 0.12506(12) 0.21585(12) 0.115(2) Uani 1 1 d . U .
C71 C 0.0581(3) 0.1093(2) 0.2954(4) 0.200(7) Uani 1 1 d . U .
C72 C 0.0734(3) 0.1117(2) 0.3135(3) 0.198(7) Uani 1 1 d D U .
C75 C 0.1059(2) 0.1152(2) 0.3470(3) 0.192(7) Uani 1 1 d D U .
C85 C 0.1239(3) 0.1180(3) 0.3636(3) 0.193(8) Uani 1 1 d . U .
C86 C 0.1241(3) 0.1360(2) 0.3781(3) 0.174(7) Uani 1 1 d . U .
H86 H 0.1131 0.1467 0.3768 0.208 Uiso 1 1 calc R U .
C84 C 0.1401(3) 0.1021(3) 0.3659(3) 0.187(8) Uani 1 1 d . U .
H84 H 0.1397 0.0897 0.3567 0.224 Uiso 1 1 calc R U .
C83 C 0.1565(3) 0.1038(3) 0.3812(3) 0.177(8) Uani 1 1 d . U .
C65 C -0.0859(2) 0.1159(2) 0.1731(2) 0.159(6) Uani 1 1 d D U .
C62 C -0.05125(19) 0.1109(2) 0.2043(2) 0.139(5) Uani 1 1 d D U .
C61 C -0.03362(18) 0.10892(19) 0.2201(2) 0.111(3) Uani 1 1 d . U .
C51 C -0.0347(2) 0.1060(2) 0.2987(2) 0.131(4) Uani 1 1 d . U .
C52 C -0.0541(2) 0.1065(2) 0.3146(2) 0.140(4) Uani 1 1 d D U .
C57 C -0.0745(2) 0.1007(3) 0.3079(3) 0.213(8) Uani 1 1 d D U .
H57 H -0.0764 0.0959 0.2934 0.256 Uiso 1 1 calc R U .
C56 C -0.0921(3) 0.1016(3) 0.3210(3) 0.221(9) Uani 1 1 d D U .
H56 H -0.1056 0.0970 0.3152 0.266 Uiso 1 1 calc R U .
C55 C -0.0918(2) 0.1085(2) 0.3414(2) 0.157(6) Uani 1 1 d D U .
C54 C -0.0720(2) 0.1155(3) 0.3472(3) 0.184(5) Uani 1 1 d D U .
H54 H -0.0711 0.1231 0.3606 0.220 Uiso 1 1 calc R U .
C53 C -0.0528(2) 0.11307(19) 0.3358(2) 0.200(7) Uani 1 1 d D U .
C81 C -0.1114(2) 0.1098(3) 0.3557(3) 0.175(7) Uani 1 1 d . U .
C82 C -0.1277(2) 0.0936(3) 0.3546(3) 0.179(8) Uani 1 1 d . U .
H82 H -0.1264 0.0824 0.3440 0.215 Uiso 1 1 calc R U .
C11 C 0.00639(16) 0.16724(11) 0.26276(17) 0.086(2) Uani 1 1 d . U .
C12 C 0.00504(19) 0.19163(13) 0.2641(2) 0.108(3) Uani 1 1 d . U .
C13 C 0.0042(3) 0.20451(16) 0.2453(2) 0.138(4) Uani 1 1 d . U .
H13 H 0.0046 0.1979 0.2313 0.165 Uiso 1 1 calc R U .
C14 C 0.0026(3) 0.22740(15) 0.2473(2) 0.144(5) Uani 1 1 d . U .
C15 C 0.0011(2) 0.23786(15) 0.2683(2) 0.129(4) Uani 1 1 d . U .
C16 C 0.0024(3) 0.22490(16) 0.2864(2) 0.152(5) Uani 1 1 d . U .
H16 H 0.0028 0.2312 0.3005 0.183 Uiso 1 1 calc R U .
C17 C 0.0031(3) 0.20255(16) 0.2840(2) 0.142(5) Uani 1 1 d . U .
H17 H 0.0022 0.1940 0.2968 0.171 Uiso 1 1 calc R U .
C21 C 0.01194(15) 0.04718(11) 0.25513(14) 0.077(2) Uani 1 1 d . U .
C22 C 0.01261(15) 0.02310(11) 0.25249(14) 0.079(2) Uani 1 1 d . U .
C42 C 0.1068(2) 0.1386(2) 0.1273(2) 0.168(7) Uani 1 1 d . U .
H42 H 0.0946 0.1480 0.1291 0.202 Uiso 1 1 calc R U .
C41 C 0.1098(3) 0.1213(3) 0.1423(3) 0.170(7) Uani 1 1 d . U .
C35 C 0.0940(2) 0.1173(2) 0.1606(2) 0.159(6) Uani 1 1 d D U .
C32 C 0.06511(18) 0.11233(17) 0.19685(19) 0.128(4) Uani 1 1 d D U .
C31 C 0.0492(2) 0.11107(18) 0.21564(19) 0.109(3) Uani 1 1 d . U .
N1 N 0.0016(4) 0.23880(16) 0.2283(2) 0.216(8) Uani 1 1 d . U .
C23 C 0.03228(16) 0.01101(13) 0.25139(19) 0.100(3) Uani 1 1 d . U .
H23 H 0.0458 0.0184 0.2526 0.120 Uiso 1 1 calc R U .
C24 C -0.00678(18) 0.01156(14) 0.2504(2) 0.119(4) Uani 1 1 d . U .
H24 H -0.0202 0.0192 0.2496 0.143 Uiso 1 1 calc R U .
O53 O -0.0305(3) 0.1165(4) 0.3453(3) 0.273(8) Uani 1 1 d . U .
C58 C -0.0289(7) 0.1261(6) 0.3690(5) 0.38(2) Uani 1 1 d . U .
H58A H -0.0138 0.1303 0.3720 0.576 Uiso 1 1 calc R U .
H58B H -0.0336 0.1151 0.3795 0.576 Uiso 1 1 calc R U .
H58C H -0.0383 0.1389 0.3702 0.576 Uiso 1 1 calc R U .
C37B C 0.0570(4) 0.1191(3) 0.1763(3) 0.134(6) Uani 0.653(10) 1 d D U P
H37B H 0.0419 0.1221 0.1746 0.161 Uiso 0.653(10) 1 calc R U P
C34B C 0.1020(4) 0.1098(3) 0.1804(3) 0.151(7) Uani 0.653(10) 1 d D U P
H34B H 0.1169 0.1060 0.1820 0.181 Uiso 0.653(10) 1 calc R U P
C33A C 0.0768(3) 0.0949(4) 0.1883(4) 0.142(8) Uani 0.347(10) 1 d D U P
C36B C 0.0714(3) 0.1216(3) 0.1581(4) 0.151(7) Uani 0.653(10) 1 d D U P
H36B H 0.0659 0.1261 0.1444 0.181 Uiso 0.653(10) 1 calc R U P
C34A C 0.0906(5) 0.0973(5) 0.1705(5) 0.150(9) Uani 0.347(10) 1 d D U P
H34A H 0.0979 0.0849 0.1650 0.180 Uiso 0.347(10) 1 calc R U P
C33B C 0.0874(3) 0.1079(2) 0.1983(3) 0.142(7) Uani 0.653(10) 1 d D U P
C37A C 0.0679(5) 0.1326(4) 0.1869(5) 0.130(8) Uani 0.347(10) 1 d D U P
H37A H 0.0600 0.1448 0.1920 0.155 Uiso 0.347(10) 1 calc R U P
C36A C 0.0822(5) 0.1350(5) 0.1693(5) 0.145(9) Uani 0.347(10) 1 d D U P
H36A H 0.0841 0.1490 0.1631 0.174 Uiso 0.347(10) 1 calc R U P
O33B O 0.0957(5) 0.1008(4) 0.2169(4) 0.266(11) Uiso 0.653(10) 1 d D U P
O33A O 0.0744(6) 0.0748(6) 0.1988(5) 0.206(14) Uiso 0.347(10) 1 d D U P
C67A C -0.0467(4) 0.1167(3) 0.1820(3) 0.155(7) Uani 0.666(10) 1 d D U P
H67A H -0.0321 0.1191 0.1775 0.186 Uiso 0.666(10) 1 calc R U P
C66A C -0.0637(3) 0.1189(3) 0.1668(4) 0.160(7) Uani 0.666(10) 1 d D U P
H66A H -0.0604 0.1224 0.1521 0.192 Uiso 0.666(10) 1 calc R U P
C67B C -0.0572(5) 0.1310(5) 0.1954(5) 0.150(8) Uani 0.334(10) 1 d D U P
H67B H -0.0495 0.1436 0.2001 0.180 Uiso 0.334(10) 1 calc R U P
C64A C -0.0909(3) 0.1099(4) 0.1951(3) 0.160(7) Uani 0.666(10) 1 d D U P
H64A H -0.1055 0.1072 0.1994 0.192 Uiso 0.666(10) 1 calc R U P
C63B C -0.0632(3) 0.0923(4) 0.1974(3) 0.148(8) Uani 0.334(10) 1 d D U P
C66B C -0.0740(5) 0.1339(6) 0.1800(5) 0.156(8) Uani 0.334(10) 1 d D U P
H66B H -0.0771 0.1479 0.1744 0.187 Uiso 0.334(10) 1 calc R U P
C64B C -0.0805(5) 0.0955(5) 0.1823(5) 0.144(8) Uani 0.334(10) 1 d D U P
H64B H -0.0889 0.0832 0.1782 0.173 Uiso 0.334(10) 1 calc R U P
C63A C -0.0741(3) 0.1082(2) 0.2101(3) 0.162(7) Uani 0.666(10) 1 d D U P
O63B O -0.0575(6) 0.0722(6) 0.2056(6) 0.217(15) Uiso 0.334(10) 1 d D U P
O63A O -0.0779(5) 0.1063(5) 0.2325(5) 0.299(13) Uiso 0.666(10) 1 d D U P
C77A C 0.0687(5) 0.1191(4) 0.3348(4) 0.195(8) Uani 0.630(12) 1 d D U P
H77A H 0.0542 0.1234 0.3377 0.234 Uiso 0.630(12) 1 calc R U P
C76A C 0.0839(4) 0.1207(4) 0.3525(5) 0.204(9) Uani 0.630(12) 1 d D U P
H76A H 0.0798 0.1251 0.3667 0.245 Uiso 0.630(12) 1 calc R U P
C74A C 0.1115(5) 0.1078(4) 0.3258(4) 0.195(9) Uani 0.630(12) 1 d D U P
H74A H 0.1261 0.1039 0.3225 0.234 Uiso 0.630(12) 1 calc R U P
C73A C 0.0952(3) 0.1063(2) 0.3095(4) 0.200(8) Uani 0.630(12) 1 d D U P
O73A O 0.1013(5) 0.1003(5) 0.2893(5) 0.292(13) Uiso 0.630(12) 1 d D U P
C74B C 0.0989(5) 0.0966(5) 0.3385(6) 0.186(9) Uani 0.370(12) 1 d D U P
H74B H 0.1052 0.0836 0.3440 0.223 Uiso 0.370(12) 1 calc R U P
C76B C 0.0957(5) 0.1324(6) 0.3380(6) 0.195(10) Uani 0.370(12) 1 d D U P
H76B H 0.0993 0.1466 0.3428 0.234 Uiso 0.370(12) 1 calc R U P
C73B C 0.0839(4) 0.0946(5) 0.3229(4) 0.181(9) Uani 0.370(12) 1 d D U P
O73B O 0.0778(7) 0.0745(7) 0.3167(7) 0.286(19) Uiso 0.370(12) 1 d D U P
C77B C 0.0805(6) 0.1301(6) 0.3222(6) 0.197(10) Uani 0.370(12) 1 d D U P
H77B H 0.0742 0.1431 0.3169 0.236 Uiso 0.370(12) 1 calc R U P
C78B C 0.0873(12) 0.0537(6) 0.3231(12) 0.57(8) Uiso 0.370(12) 1 d D U P
H7B1 H 0.0801 0.0420 0.3150 0.852 Uiso 0.370(12) 1 calc R U P
H7B2 H 0.0852 0.0515 0.3387 0.852 Uiso 0.370(12) 1 calc R U P
H7B3 H 0.1029 0.0537 0.3197 0.852 Uiso 0.370(12) 1 calc R U P
C38B C 0.1197(6) 0.0959(7) 0.2209(6) 0.35(3) Uiso 0.653(10) 1 d D U P
H3B1 H 0.1218 0.0912 0.2359 0.520 Uiso 0.653(10) 1 calc R U P
H3B2 H 0.1283 0.1090 0.2182 0.520 Uiso 0.653(10) 1 calc R U P
H3B3 H 0.1245 0.0843 0.2110 0.520 Uiso 0.653(10) 1 calc R U P
C68B C -0.0690(10) 0.0522(5) 0.1989(10) 0.42(6) Uiso 0.334(10) 1 d D U P
H6B1 H -0.0633 0.0398 0.2071 0.630 Uiso 0.334(10) 1 calc R U P
H6B2 H -0.0667 0.0497 0.1833 0.630 Uiso 0.334(10) 1 calc R U P
H6B3 H -0.0846 0.0538 0.2018 0.630 Uiso 0.334(10) 1 calc R U P
C78A C 0.1219(8) 0.0925(7) 0.2817(6) 0.44(4) Uiso 0.630(12) 1 d D U P
H7A1 H 0.1208 0.0887 0.2663 0.665 Uiso 0.630(12) 1 calc R U P
H7A2 H 0.1261 0.0796 0.2901 0.665 Uiso 0.630(12) 1 calc R U P
H7A3 H 0.1330 0.1038 0.2836 0.665 Uiso 0.630(12) 1 calc R U P
C38A C 0.0844(9) 0.0548(5) 0.1910(8) 0.27(3) Uiso 0.347(10) 1 d D U P
H3A1 H 0.0803 0.0428 0.2006 0.407 Uiso 0.347(10) 1 calc R U P
H3A2 H 0.1002 0.0565 0.1909 0.407 Uiso 0.347(10) 1 calc R U P
H3A3 H 0.0793 0.0518 0.1762 0.407 Uiso 0.347(10) 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 O1 115.7(4) . .
O71 Zn1 O31 109.5(5) . .
O1 Zn1 O31 108.7(3) . .
O71 Zn1 O21 108.4(3) . .
O1 Zn1 O21 111.2(2) . .
O31 Zn1 O21 102.4(3) . .
O72 Zn2 O51 139.5(6) . .
O72 Zn2 O1 104.8(4) . .
O51 Zn2 O1 105.6(3) . .
O72 Zn2 O12 98.7(4) . .
O51 Zn2 O12 96.7(3) . .
O1 Zn2 O12 108.1(2) . .
O1 Zn3 O52 114.9(3) . .
O1 Zn3 O22 113.0(2) . .
O52 Zn3 O22 109.0(3) . .
O1 Zn3 O61 111.1(2) . .
O52 Zn3 O61 103.3(4) . .
O22 Zn3 O61 104.6(3) . .
O32 Zn4 O1 113.7(2) . .
O32 Zn4 O11 105.1(3) . .
O1 Zn4 O11 115.1(2) . .
O32 Zn4 O62 108.4(4) . .
O1 Zn4 O62 111.4(3) . .
O11 Zn4 O62 102.1(3) . .
Zn4 O1 Zn3 110.1(2) . .
Zn4 O1 Zn1 109.3(2) . .
Zn3 O1 Zn1 109.05(19) . .
Zn4 O1 Zn2 109.66(19) . .
Zn3 O1 Zn2 109.0(2) . .
Zn1 O1 Zn2 109.7(2) . .
C71 O72 Zn2 134.1(9) . .
C71 O71 Zn1 126.1(9) . .
C61 O61 Zn3 131.9(6) . .
C61 O62 Zn4 130.9(7) . .
C51 O52 Zn3 125.5(7) . .
C51 O51 Zn2 134.6(6) . .
C11 O11 Zn4 128.2(5) . .
C11 O12 Zn2 132.9(6) . .
C21 O22 Zn3 131.9(5) . .
C21 O21 Zn1 130.0(5) . .
C31 O31 Zn1 132.2(6) . .
C31 O32 Zn4 129.4(6) . .
O71 C71 O72 124.0(12) . .
O71 C71 C72 124.9(13) . .
O72 C71 C72 109.5(14) . .
C77B C72 C73B 109(3) . .
C77B C72 C73A 87.8(17) . .
C73B C72 C73A 56.0(10) . .
C77B C72 C77A 54.4(19) . .
C73B C72 C77A 87.3(15) . .
C73A C72 C77A 115.8(18) . .
C77B C72 C71 127(2) . .
C73B C72 C71 123.5(17) . .
C73A C72 C71 117.2(18) . .
C77A C72 C71 127.0(18) . .
C74B C75 C76B 111(3) . .
C74B C75 C76A 89.7(17) . .
C76B C75 C76A 58.2(18) . .
C74B C75 C74A 56.1(18) . .
C76B C75 C74A 89.1(18) . .
C76A C75 C74A 121.4(18) . .
C74B C75 C85 126.6(19) . .
C76B C75 C85 122.0(18) . .
C76A C75 C85 120.2(16) . .
C74A C75 C85 118.4(16) . .
C84 C85 C86 118.3(10) . .
C84 C85 C75 120.5(10) . .
C86 C85 C75 121.2(10) . .
C81 C86 C85 122.5(10) 40_445 .
C81 C86 H86 118.8 40_445 .
C85 C86 H86 118.8 . .
C83 C84 C85 122.1(11) . .
C83 C84 H84 118.9 . .
C85 C84 H84 118.9 . .
C84 C83 C82 118.3(11) . 40_445
C84 C83 C65 121.2(10) . 30_445
C82 C83 C65 120.3(9) 40_445 30_445
C66B C65 C64B 117(2) . .
C66B C65 C66A 58.6(15) . .
C64B C65 C66A 90.0(14) . .
C66B C65 C64A 91.5(15) . .
C64B C65 C64A 56.5(15) . .
C66A C65 C64A 119.5(14) . .
C66B C65 C83 119.6(16) . 36_454
C64B C65 C83 123.2(15) . 36_454
C66A C65 C83 119.9(13) . 36_454
C64A C65 C83 120.6(13) . 36_454
C67B C62 C63B 117(2) . .
C67B C62 C67A 57.5(15) . .
C63B C62 C67A 90.8(12) . .
C67B C62 C63A 86.8(14) . .
C63B C62 C63A 59.2(9) . .
C67A C62 C63A 116.7(13) . .
C67B C62 C61 121.8(15) . .
C63B C62 C61 120.9(14) . .
C67A C62 C61 120.6(12) . .
C63A C62 C61 122.7(12) . .
O61 C61 O62 124.0(9) . .
O61 C61 C62 120.3(9) . .
O62 C61 C62 115.7(9) . .
O51 C51 O52 125.2(9) . .
O51 C51 C52 119.1(10) . .
O52 C51 C52 115.6(10) . .
C53 C52 C57 114.5(12) . .
C53 C52 C51 124.5(12) . .
C57 C52 C51 120.9(12) . .
C56 C57 C52 123.1(15) . .
C56 C57 H57 118.5 . .
C52 C57 H57 118.5 . .
C55 C56 C57 124.5(15) . .
C55 C56 H56 117.8 . .
C57 C56 H56 117.8 . .
C54 C55 C56 111.6(12) . .
C54 C55 C81 124.1(12) . .
C56 C55 C81 124.2(13) . .
C55 C54 C53 127.5(14) . .
C55 C54 H54 116.2 . .
C53 C54 H54 116.2 . .
C52 C53 C54 117.7(14) . .
C52 C53 O53 117.8(12) . .
C54 C53 O53 124.5(14) . .
C86 C81 C82 116.6(10) 15_455 .
C86 C81 C55 122.9(10) 15_455 .
C82 C81 C55 120.3(9) . .
C81 C82 C83 122.1(10) . 15_455
C81 C82 H82 118.9 . .
C83 C82 H82 118.9 15_455 .
O12 C11 O11 125.8(7) . .
O12 C11 C12 116.8(9) . .
O11 C11 C12 117.3(9) . .
C17 C12 C13 116.5(9) . .
C17 C12 C11 122.1(10) . .
C13 C12 C11 121.2(10) . .
C12 C13 C14 119.5(11) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
N1 C14 C13 116.1(12) . .
N1 C14 C15 122.3(9) . .
C13 C14 C15 121.5(11) . .
C16 C15 C14 117.6(9) . .
C16 C15 C15 125.8(7) . 26_454
C14 C15 C15 116.6(6) . 26_454
C15 C16 C17 119.6(13) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C16 C17 C12 125.0(12) . .
C16 C17 H17 117.5 . .
C12 C17 H17 117.5 . .
O22 C21 O21 124.7(6) . .
O22 C21 C22 118.5(7) . .
O21 C21 C22 116.7(8) . .
C24 C22 C23 117.2(7) . .
C24 C22 C21 119.5(8) . .
C23 C22 C21 123.2(8) . .
C41 C42 C41 122.0(11) 9 .
C41 C42 H42 119.0 9 .
C41 C42 H42 119.0 . .
C42 C41 C42 118.0(10) 5 .
C42 C41 C35 120.5(10) 5 .
C42 C41 C35 121.4(10) . .
C34A C35 C34B 51.3(15) . .
C34A C35 C36A 116(2) . .
C34B C35 C36A 95.8(15) . .
C34A C35 C36B 93.8(15) . .
C34B C35 C36B 120.0(14) . .
C36A C35 C36B 53.0(14) . .
C34A C35 C41 124.6(16) . .
C34B C35 C41 118.5(13) . .
C36A C35 C41 119.3(15) . .
C36B C35 C41 121.5(13) . .
C33A C32 C37A 117.1(19) . .
C33A C32 C33B 50.8(8) . .
C37A C32 C33B 94.8(13) . .
C33A C32 C37B 94.1(12) . .
C37A C32 C37B 52.5(14) . .
C33B C32 C37B 117.4(13) . .
C33A C32 C31 125.7(14) . .
C37A C32 C31 117.2(13) . .
C33B C32 C31 125.0(12) . .
C37B C32 C31 117.6(11) . .
O32 C31 O31 125.2(9) . .
O32 C31 C32 117.0(9) . .
O31 C31 C32 117.8(9) . .
C14 N1 N1 121.0(7) . 26_454
C23 C23 C22 121.6(5) 28_445 .
C23 C23 H23 119.2 28_445 .
C22 C23 H23 119.2 . .
C22 C24 C24 120.8(5) . 28_445
C22 C24 H24 119.6 . .
C24 C24 H24 119.6 28_445 .
C53 O53 C58 118(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 120.3(17) . .
C32 C37B H37B 119.9 . .
C36B C37B H37B 119.9 . .
C35 C34B C33B 118.5(16) . .
C35 C34B H34B 120.7 . .
C33B C34B H34B 120.7 . .
C34A C33A C32 122(2) . .
C34A C33A O33A 121.1(19) . .
C32 C33A O33A 117(2) . .
C35 C36B C37B 120.1(17) . .
C35 C36B H36B 119.9 . .
C37B C36B H36B 119.9 . .
C33A C34A C35 122(3) . .
C33A C34A H34A 119.0 . .
C35 C34A H34A 119.0 . .
O33B C33B C32 119.7(18) . .
O33B C33B C34B 116.7(17) . .
C32 C33B C34B 123.5(15) . .
C32 C37A C36A 120(2) . .
C32 C37A H37A 119.8 . .
C36A C37A H37A 119.8 . .
C37A C36A C35 122(2) . .
C37A C36A H36A 118.8 . .
C35 C36A H36A 118.8 . .
C33B O33B C38B 125(2) . .
C33A O33A C38A 123(3) . .
C66A C67A C62 120.6(17) . .
C66A C67A H67A 119.7 . .
C62 C67A H67A 119.7 . .
C67A C66A C65 121.2(17) . .
C67A C66A H66A 119.4 . .
C65 C66A H66A 119.4 . .
C62 C67B C66B 124(3) . .
C62 C67B H67B 117.9 . .
C66B C67B H67B 117.9 . .
C63A C64A C65 119.1(16) . .
C63A C64A H64A 120.5 . .
C65 C64A H64A 120.5 . .
O63B C63B C64B 123(2) . .
O63B C63B C62 119(3) . .
C64B C63B C62 118(2) . .
C65 C66B C67B 119(3) . .
C65 C66B H66B 120.3 . .
C67B C66B H66B 120.3 . .
C65 C64B C63B 124(2) . .
C65 C64B H64B 118.0 . .
C63B C64B H64B 118.0 . .
C64A C63A O63A 122.5(18) . .
C64A C63A C62 122.9(16) . .
O63A C63A C62 114.2(19) . .
C63B O63B C68B 122(3) . .
C63A O63A C68A 121(2) . .
C72 C77A C76A 126(2) . .
C72 C77A H77A 117.0 . .
C76A C77A H77A 117.0 . .
C75 C76A C77A 115(2) . .
C75 C76A H76A 122.6 . .
C77A C76A H76A 122.6 . .
C73A C74A C75 120(2) . .
C73A C74A H74A 120.2 . .
C75 C74A H74A 120.2 . .
O73A C73A C72 119(2) . .
O73A C73A C74A 118(2) . .
C72 C73A C74A 122(2) . .
C73A O73A C78A 129(3) . .
C75 C74B C73B 126(3) . .
C75 C74B H74B 117.2 . .
C73B C74B H74B 117.2 . .
C75 C76B C77B 122(3) . .
C75 C76B H76B 118.8 . .
C77B C76B H76B 118.8 . .
C74B C73B O73B 119(2) . .
C74B C73B C72 124(3) . .
O73B C73B C72 117(3) . .
C73B O73B C78B 128(3) . .
C72 C77B C76B 127(3) . .
C72 C77B H77B 116.4 . .
C76B C77B H77B 116.4 . .
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 1.46(2) .
C68A H6A1 0.9600 .
C68A H6A2 0.9600 .
C68A H6A3 0.9600 .
Zn1 O71 1.896(9) .
Zn1 O1 1.957(5) .
Zn1 O31 1.960(7) .
Zn1 O21 1.998(5) .
Zn2 O72 1.924(11) .
Zn2 O51 1.952(8) .
Zn2 O1 1.967(5) .
Zn2 O12 2.036(6) .
Zn3 O1 1.927(5) .
Zn3 O52 1.932(7) .
Zn3 O22 1.947(5) .
Zn3 O61 1.952(7) .
Zn4 O32 1.910(7) .
Zn4 O1 1.926(5) .
Zn4 O11 1.942(6) .
Zn4 O62 1.946(7) .
O72 C71 1.395(19) .
O71 C71 1.234(17) .
O61 C61 1.253(12) .
O62 C61 1.286(12) .
O52 C51 1.266(13) .
O51 C51 1.251(13) .
O11 C11 1.272(11) .
O12 C11 1.252(11) .
O22 C21 1.250(10) .
O21 C21 1.294(10) .
O31 C31 1.272(12) .
O32 C31 1.258(11) .
C71 C72 1.440(18) .
C72 C77B 1.30(2) .
C72 C73B 1.33(2) .
C72 C73A 1.373(19) .
C72 C77A 1.39(2) .
C75 C74B 1.30(2) .
C75 C76B 1.32(2) .
C75 C76A 1.40(2) .
C75 C74A 1.40(2) .
C75 C85 1.485(16) .
C85 C84 1.375(15) .
C85 C86 1.393(15) .
C86 C81 1.382(14) 40_445
C86 H86 0.9300 .
C84 C83 1.354(15) .
C84 H84 0.9300 .
C83 C82 1.405(15) 40_445
C83 C65 1.483(15) 30_445
C65 C66B 1.37(2) .
C65 C64B 1.39(2) .
C65 C66A 1.401(16) .
C65 C64A 1.410(16) .
C65 C83 1.483(15) 36_454
C62 C67B 1.37(2) .
C62 C63B 1.40(2) .
C62 C67A 1.417(16) .
C62 C63A 1.432(16) .
C62 C61 1.431(14) .
C51 C52 1.512(14) .
C52 C53 1.339(14) .
C52 C57 1.345(15) .
C57 C56 1.320(14) .
C57 H57 0.9300 .
C56 C55 1.300(14) .
C56 H56 0.9300 .
C55 C54 1.307(15) .
C55 C81 1.465(15) .
C54 C53 1.356(14) .
C54 H54 0.9300 .
C53 O53 1.47(2) .
C81 C86 1.382(14) 15_455
C81 C82 1.390(15) .
C82 C83 1.405(15) 15_455
C82 H82 0.9300 .
C11 C12 1.474(10) .
C12 C17 1.371(16) .
C12 C13 1.376(15) .
C13 C14 1.388(14) .
C13 H13 0.9300 .
C14 N1 1.337(16) .
C14 C15 1.420(17) .
C15 C16 1.342(16) .
C15 C15 1.469(18) 26_454
C16 C17 1.355(14) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 C22 1.460(10) .
C22 C24 1.365(13) .
C22 C23 1.393(12) .
C42 C41 1.386(14) 9
C42 C41 1.394(14) .
C42 H42 0.9300 .
C41 C42 1.386(14) 5
C41 C35 1.478(14) .
C35 C34A 1.36(2) .
C35 C34B 1.369(16) .
C35 C36A 1.38(2) .
C35 C36B 1.390(17) .
C32 C33A 1.364(19) .
C32 C37A 1.37(2) .
C32 C33B 1.371(15) .
C32 C37B 1.391(16) .
C32 C31 1.487(13) .
N1 N1 1.364(19) 26_454
C23 C23 1.338(15) 28_445
C23 H23 0.9300 .
C24 C24 1.394(17) 28_445
C24 H24 0.9300 .
O53 C58 1.54(3) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C37B C36B 1.409(17) .
C37B H37B 0.9300 .
C34B C33B 1.397(16) .
C34B H34B 0.9300 .
C33A C34A 1.36(2) .
C33A O33A 1.38(2) .
C36B H36B 0.9300 .
C34A H34A 0.9300 .
C33B O33B 1.30(2) .
C37A C36A 1.37(2) .
C37A H37A 0.9300 .
C36A H36A 0.9300 .
O33B C38B 1.50(2) .
O33A C38A 1.42(3) .
C67A C66A 1.379(16) .
C67A H67A 0.9300 .
C66A H66A 0.9300 .
C67B C66B 1.38(2) .
C67B H67B 0.9300 .
C64A C63A 1.362(17) .
C64A H64A 0.9300 .
C63B O63B 1.35(2) .
C63B C64B 1.40(2) .
C66B H66B 0.9300 .
C64B H64B 0.9300 .
C63A O63A 1.37(2) .
O63B C68B 1.45(3) .
C77A C76A 1.412(19) .
C77A H77A 0.9300 .
C76A H76A 0.9300 .
C74A C73A 1.391(19) .
C74A H74A 0.9300 .
C73A O73A 1.32(2) .
O73A C78A 1.41(2) .
C74B C73B 1.31(2) .
C74B H74B 0.9300 .
C76B C77B 1.33(2) .
C76B H76B 0.9300 .
C73B O73B 1.32(3) .
O73B C78B 1.43(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 .
