#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:33:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180267 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/53/7115365.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_7115365
loop_
_publ_author_name
'Zhiwei Yang'
'Chengfeng Zhu'
'Zijian Li'
'Yan Liu'
'Guohua Liu'
'Yong Cui'
_publ_section_title
;
 Engineering chiral Fe(salen)-based metal-organic frameworks for
 asymmetric sulfide oxidation
;
_journal_name_full               Chem.Commun.
_journal_page_first              8775
_journal_paper_doi               10.1039/C4cc03308F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C97 H97 Fe2 N8 O12 Zn2'
_chemical_formula_weight         1809.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.400(3)
_cell_length_b                   37.700(8)
_cell_length_c                   27.200(5)
_cell_measurement_temperature    293(2)
_cell_volume                     14542(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23666
_diffrn_reflns_theta_full        24.39
_diffrn_reflns_theta_max         24.39
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.562
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3772
_platon_squeeze_details
;
;
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         14901
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                8925
_reflns_number_total             14901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03308f2.cif
_cod_data_source_block           a-sr
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7115365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.70006(9) 0.40655(3) 0.24046(4) 0.0784(4) Uani 1 1 d D
Zn2 Zn -0.19687(9) 0.61673(3) 0.25875(4) 0.0782(4) Uani 1 1 d U
Fe1 Fe 0.61249(14) 0.15513(4) -0.01437(5) 0.0933(6) Uani 1 1 d .
Fe2 Fe -0.38485(13) 0.36848(4) 0.48493(5) 0.0898(5) Uani 1 1 d .
O1 O 0.6570(6) 0.1065(2) -0.0049(2) 0.109(3) Uani 1 1 d U
O2 O 0.6960(6) 0.1711(2) 0.0458(3) 0.116(3) Uani 1 1 d U
O3 O 0.5000 0.1611(3) 0.0000 0.091(3) Uani 1 2 d S
O4 O -0.3473(6) 0.41681(17) 0.49180(19) 0.090(2) Uani 1 1 d .
O5 O -0.2966(6) 0.35379(17) 0.5401(3) 0.101(2) Uani 1 1 d .
O6 O -0.5000 0.3704(3) 0.5000 0.104(4) Uani 1 2 d S
O7 O 0.5875(6) 0.4259(2) 0.2569(3) 0.1091(12) Uani 1 1 d .
O8 O 0.5309(5) 0.4291(2) 0.1771(3) 0.1091(12) Uani 1 1 d .
O9 O 0.8043(5) 0.4407(2) 0.3018(2) 0.1091(12) Uani 1 1 d DU
O10 O 0.7641(5) 0.3888(2) 0.3055(2) 0.1091(12) Uani 1 1 d DU
O11 O -0.0278(7) 0.5984(3) 0.3229(3) 0.149(4) Uani 1 1 d .
O12 O -0.0820(5) 0.59714(14) 0.24063(19) 0.0698(15) Uani 1 1 d .
O13 O -0.2819(8) 0.6261(5) 0.1920(4) 0.210(6) Uani 1 1 d U
H13 H -0.3367 0.6215 0.1942 0.315 Uiso 1 1 calc R
N1 N 0.6231(7) 0.2073(2) -0.0431(3) 0.087(3) Uani 1 1 d .
N2 N 0.5946(7) 0.1484(2) -0.0922(3) 0.090(3) Uani 1 1 d .
N5 N -0.3875(6) 0.3754(2) 0.4091(3) 0.075(2) Uani 1 1 d .
N6 N -0.3843(8) 0.3173(2) 0.4611(3) 0.106(3) Uani 1 1 d .
C1 C 0.6225(10) 0.2105(3) -0.0952(3) 0.101(4) Uani 1 1 d .
H1 H 0.6870 0.2072 -0.1014 0.121 Uiso 1 1 calc R
C2 C 0.5670(12) 0.1825(3) -0.1174(4) 0.131(5) Uani 1 1 d U
H2 H 0.5027 0.1874 -0.1120 0.158 Uiso 1 1 calc R
C3 C 0.5630(12) 0.1826(4) -0.1744(3) 0.151(6) Uani 1 1 d U
H3A H 0.6259 0.1789 -0.1817 0.181 Uiso 1 1 calc R
H3B H 0.5234 0.1633 -0.1893 0.181 Uiso 1 1 calc R
C4 C 0.5262(12) 0.2156(3) -0.1954(4) 0.139(5) Uani 1 1 d U
H4A H 0.5356 0.2160 -0.2299 0.167 Uiso 1 1 calc R
H4B H 0.4586 0.2152 -0.1961 0.167 Uiso 1 1 calc R
C5 C 0.5593(14) 0.2477(5) -0.1742(5) 0.174(7) Uani 1 1 d .
H5A H 0.5112 0.2657 -0.1834 0.208 Uiso 1 1 calc R
H5B H 0.6143 0.2548 -0.1880 0.208 Uiso 1 1 calc R
C6 C 0.5863(12) 0.2465(3) -0.1165(4) 0.134(6) Uani 1 1 d .
H6A H 0.6346 0.2642 -0.1060 0.161 Uiso 1 1 calc R
H6B H 0.5314 0.2530 -0.1022 0.161 Uiso 1 1 calc R
C7 C 0.6092(9) 0.1185(3) -0.1143(3) 0.097(3) Uani 1 1 d .
H7 H 0.6004 0.1185 -0.1490 0.116 Uiso 1 1 calc R
C12 C 0.6732(5) 0.04547(15) -0.01737(13) 0.063(2) Uani 1 1 d GDU
C13 C 0.6502(5) 0.07903(13) -0.03691(17) 0.083(3) Uani 1 1 d GU
C8 C 0.6389(6) 0.08463(13) -0.08811(18) 0.103(4) Uani 1 1 d G
C9 C 0.6506(6) 0.05667(16) -0.11978(13) 0.090(2) Uani 1 1 d G
H9 H 0.6430 0.0604 -0.1540 0.108 Uiso 1 1 calc R
C10 C 0.6736(6) 0.02310(14) -0.10024(18) 0.101(4) Uani 1 1 d GDU
C11 C 0.6849(5) 0.01751(12) -0.04904(19) 0.090(2) Uani 1 1 d GDU
H11 H 0.7003 -0.0050 -0.0360 0.108 Uiso 1 1 calc R
C16 C 0.7158(4) -0.06664(10) -0.15153(19) 0.103(2) Uani 1 1 d G
H16 H 0.7033 -0.0902 -0.1447 0.124 Uiso 1 1 calc R
C15 C 0.6909(4) -0.03972(14) -0.12138(17) 0.090(2) Uani 1 1 d GU
H15 H 0.6619 -0.0452 -0.0944 0.108 Uiso 1 1 calc R
C14 C 0.7095(5) -0.00456(12) -0.13162(17) 0.095(3) Uani 1 1 d GDU
C18 C 0.7529(5) 0.00368(10) -0.17201(19) 0.090(2) Uani 1 1 d GU
H18 H 0.7653 0.0272 -0.1789 0.108 Uiso 1 1 calc R
C17 C 0.7777(4) -0.02324(13) -0.20216(16) 0.103(2) Uani 1 1 d G
H17 H 0.8068 -0.0177 -0.2292 0.124 Uiso 1 1 calc R
N3 N 0.7592(4) -0.05840(11) -0.19192(17) 0.074(2) Uani 1 1 d G
C19 C 0.6856(11) 0.0389(3) 0.0389(4) 0.133(4) Uani 1 1 d DU
C20 C 0.6930(11) -0.0012(3) 0.0514(4) 0.152(2) Uani 1 1 d D
H20A H 0.6369 -0.0131 0.0353 0.229 Uiso 1 1 calc R
H20B H 0.6999 -0.0043 0.0869 0.229 Uiso 1 1 calc R
H20C H 0.7468 -0.0111 0.0398 0.229 Uiso 1 1 calc R
C21 C 0.7758(10) 0.0576(3) 0.0651(5) 0.152(2) Uani 1 1 d DU
H21A H 0.8301 0.0446 0.0590 0.229 Uiso 1 1 calc R
H21B H 0.7758 0.0585 0.1003 0.229 Uiso 1 1 calc R
H21C H 0.7778 0.0812 0.0522 0.229 Uiso 1 1 calc R
C22 C 0.6022(10) 0.0535(3) 0.0603(5) 0.152(2) Uani 1 1 d D
H22A H 0.6070 0.0460 0.0944 0.229 Uiso 1 1 calc R
H22B H 0.5444 0.0448 0.0411 0.229 Uiso 1 1 calc R
H22C H 0.6028 0.0790 0.0589 0.229 Uiso 1 1 calc R
C23 C 0.6371(9) 0.2325(3) -0.0138(3) 0.097(3) Uani 1 1 d .
H23 H 0.6274 0.2549 -0.0279 0.116 Uiso 1 1 calc R
C24 C 0.6679(5) 0.23146(19) 0.04171(18) 0.092(3) Uani 1 1 d G
C29 C 0.6628(5) 0.26267(15) 0.0683(3) 0.093(3) Uani 1 1 d GU
H29 H 0.6443 0.2837 0.0515 0.112 Uiso 1 1 calc R
C28 C 0.6853(6) 0.26250(16) 0.1201(2) 0.105(4) Uani 1 1 d GU
C27 C 0.7129(6) 0.2311(2) 0.14532(18) 0.115(4) Uani 1 1 d GU
H27 H 0.7280 0.2310 0.1800 0.138 Uiso 1 1 calc R
C26 C 0.7180(7) 0.19992(16) 0.1187(2) 0.117(4) Uani 1 1 d GDU
C25 C 0.6955(6) 0.20008(16) 0.0669(2) 0.111(4) Uani 1 1 d GU
C33 C 0.7452(5) 0.33382(15) 0.22203(18) 0.094(4) Uani 1 1 d G
H33 H 0.7848 0.3372 0.2525 0.113 Uiso 1 1 calc R
C34 C 0.7482(5) 0.30215(13) 0.1962(2) 0.103(4) Uani 1 1 d G
H34 H 0.7898 0.2843 0.2094 0.124 Uiso 1 1 calc R
C30 C 0.6890(5) 0.29712(13) 0.1506(2) 0.075(3) Uani 1 1 d GU
C31 C 0.6268(5) 0.32375(18) 0.1309(2) 0.116(4) Uani 1 1 d GU
H31 H 0.5872 0.3204 0.1004 0.139 Uiso 1 1 calc R
C32 C 0.6237(4) 0.35542(15) 0.1567(2) 0.098(3) Uani 1 1 d GU
H32 H 0.5821 0.3732 0.1435 0.118 Uiso 1 1 calc R
N4 N 0.6829(4) 0.36045(11) 0.20230(19) 0.072(2) Uani 1 1 d GDU
C35 C 0.7447(10) 0.1649(3) 0.1507(4) 0.133(4) Uani 1 1 d D
C36 C 0.7606(11) 0.1700(3) 0.2079(4) 0.152(2) Uani 1 1 d D
H36A H 0.7043 0.1793 0.2175 0.229 Uiso 1 1 calc R
H36B H 0.8117 0.1862 0.2178 0.229 Uiso 1 1 calc R
H36C H 0.7757 0.1475 0.2240 0.229 Uiso 1 1 calc R
C37 C 0.8346(10) 0.1522(3) 0.1403(4) 0.152(2) Uani 1 1 d D
H37A H 0.8761 0.1719 0.1389 0.229 Uiso 1 1 calc R
H37B H 0.8247 0.1399 0.1089 0.229 Uiso 1 1 calc R
H37C H 0.8623 0.1362 0.1663 0.229 Uiso 1 1 calc R
C38 C 0.6647(10) 0.1377(3) 0.1352(4) 0.152(2) Uani 1 1 d D
H38A H 0.6910 0.1143 0.1356 0.229 Uiso 1 1 calc R
H38B H 0.6323 0.1432 0.1021 0.229 Uiso 1 1 calc R
H38C H 0.6211 0.1388 0.1581 0.229 Uiso 1 1 calc R
C39 C -0.3986(11) 0.3423(3) 0.3783(4) 0.112(4) Uani 1 1 d .
H39 H -0.3337 0.3347 0.3777 0.134 Uiso 1 1 calc R
C40 C -0.4382(8) 0.3132(2) 0.4073(3) 0.090(3) Uani 1 1 d .
H40 H -0.5054 0.3177 0.4068 0.108 Uiso 1 1 calc R
C41 C -0.4263(10) 0.2756(3) 0.3838(4) 0.121(5) Uani 1 1 d .
H41A H -0.4630 0.2578 0.3977 0.146 Uiso 1 1 calc R
H41B H -0.3607 0.2684 0.3893 0.146 Uiso 1 1 calc R
C42 C -0.4651(15) 0.2816(3) 0.3263(4) 0.202(10) Uani 1 1 d .
H42A H -0.4613 0.2588 0.3102 0.242 Uiso 1 1 calc R
H42B H -0.5317 0.2870 0.3235 0.242 Uiso 1 1 calc R
C43 C -0.4296(12) 0.3057(3) 0.2976(4) 0.154(6) Uani 1 1 d .
H43A H -0.4637 0.3049 0.2636 0.185 Uiso 1 1 calc R
H43B H -0.3636 0.3010 0.2973 0.185 Uiso 1 1 calc R
C44 C -0.4426(9) 0.3458(3) 0.3232(3) 0.100(4) Uani 1 1 d .
H44A H -0.4105 0.3639 0.3072 0.120 Uiso 1 1 calc R
H44B H -0.5088 0.3520 0.3196 0.120 Uiso 1 1 calc R
C45 C -0.3689(7) 0.2888(3) 0.4916(4) 0.082(3) Uani 1 1 d U
H45 H -0.3791 0.2662 0.4780 0.099 Uiso 1 1 calc R
C46 C -0.3384(5) 0.29240(19) 0.54249(17) 0.088(3) Uani 1 1 d GU
C51 C -0.3040(6) 0.32328(15) 0.5670(3) 0.096(4) Uani 1 1 d G
C50 C -0.2710(6) 0.32273(18) 0.6182(3) 0.108(4) Uani 1 1 d GDU
C49 C -0.2725(5) 0.2913(2) 0.64479(19) 0.112(4) Uani 1 1 d G
H49 H -0.2505 0.2909 0.6790 0.134 Uiso 1 1 calc R
C48 C -0.3070(6) 0.26044(16) 0.6202(2) 0.088(3) Uani 1 1 d GU
C47 C -0.3399(5) 0.26098(15) 0.5691(2) 0.088(3) Uani 1 1 d GU
H47 H -0.3630 0.2403 0.5527 0.106 Uiso 1 1 calc R
C55 C -0.2449(4) 0.1923(2) 0.7204(2) 0.113(4) Uani 1 1 d GU
H55 H -0.2010 0.1901 0.7497 0.135 Uiso 1 1 calc R
C56 C -0.2488(5) 0.22329(18) 0.6924(3) 0.109(4) Uani 1 1 d GU
H56 H -0.2075 0.2418 0.7030 0.131 Uiso 1 1 calc R
C52 C -0.3144(5) 0.22658(15) 0.6487(3) 0.106(4) Uani 1 1 d G
C53 C -0.3762(5) 0.19889(19) 0.63299(19) 0.081(3) Uani 1 1 d G
H53 H -0.4201 0.2011 0.6037 0.097 Uiso 1 1 calc R
C54 C -0.3723(4) 0.16790(16) 0.6610(2) 0.091(3) Uani 1 1 d G
H54 H -0.4137 0.1494 0.6504 0.109 Uiso 1 1 calc R
N7 N -0.3067(4) 0.16461(16) 0.70468(19) 0.083(2) Uani 1 1 d GU
C57 C -0.2256(9) 0.3567(3) 0.6459(4) 0.146(3) Uani 1 1 d DU
C58 C -0.3011(9) 0.3856(3) 0.6399(4) 0.146(3) Uani 1 1 d D
H58A H -0.3581 0.3762 0.6484 0.219 Uiso 1 1 calc R
H58B H -0.3129 0.3937 0.6059 0.219 Uiso 1 1 calc R
H58C H -0.2796 0.4051 0.6616 0.219 Uiso 1 1 calc R
C59 C -0.1405(8) 0.3690(3) 0.6255(4) 0.146(3) Uani 1 1 d DU
H59A H -0.1457 0.3615 0.5914 0.219 Uiso 1 1 calc R
H59B H -0.0847 0.3589 0.6449 0.219 Uiso 1 1 calc R
H59C H -0.1366 0.3944 0.6272 0.219 Uiso 1 1 calc R
C60 C -0.1969(9) 0.3491(3) 0.7026(4) 0.146(3) Uani 1 1 d D
H60A H -0.1493 0.3310 0.7077 0.219 Uiso 1 1 calc R
H60B H -0.2511 0.3413 0.7157 0.219 Uiso 1 1 calc R
H60C H -0.1726 0.3704 0.7195 0.219 Uiso 1 1 calc R
C61 C -0.3776(8) 0.4036(3) 0.3874(3) 0.092(3) Uani 1 1 d .
H61 H -0.3828 0.4026 0.3528 0.110 Uiso 1 1 calc R
C66 C -0.3225(5) 0.47586(15) 0.48046(14) 0.100(4) Uani 1 1 d GD
C65 C -0.3123(5) 0.50402(12) 0.4488(2) 0.078(3) Uani 1 1 d G
H65 H -0.2966 0.5264 0.4620 0.094 Uiso 1 1 calc R
C64 C -0.3258(5) 0.49869(13) 0.39751(19) 0.063(2) Uani 1 1 d G
C63 C -0.3493(4) 0.46521(16) 0.37783(14) 0.079(3) Uani 1 1 d G
H63 H -0.3583 0.4616 0.3435 0.094 Uiso 1 1 calc R
C62 C -0.3595(5) 0.43705(12) 0.4095(2) 0.065(2) Uani 1 1 d G
C67 C -0.3460(5) 0.44237(13) 0.46077(18) 0.073(3) Uani 1 1 d G
C71 C -0.2452(5) 0.58662(13) 0.3520(2) 0.124(2) Uani 1 1 d GU
H71 H -0.2184 0.6076 0.3659 0.148 Uiso 1 1 calc R
C72 C -0.2726(6) 0.56050(16) 0.38259(16) 0.124(2) Uani 1 1 d GU
H72 H -0.2642 0.5640 0.4169 0.148 Uiso 1 1 calc R
C68 C -0.3127(5) 0.52918(14) 0.36184(19) 0.069(2) Uani 1 1 d GU
C69 C -0.3254(5) 0.52399(14) 0.3105(2) 0.124(2) Uani 1 1 d GU
H69 H -0.3522 0.5030 0.2966 0.148 Uiso 1 1 calc R
C70 C -0.2979(6) 0.55011(16) 0.27994(15) 0.124(2) Uani 1 1 d GU
H70 H -0.3064 0.5466 0.2456 0.148 Uiso 1 1 calc R
N8 N -0.2578(5) 0.58143(14) 0.3007(2) 0.096(3) Uani 1 1 d GU
C73 C -0.3119(7) 0.4839(2) 0.5387(3) 0.077(3) Uani 1 1 d DU
C74 C -0.4019(8) 0.4737(3) 0.5578(3) 0.107(2) Uani 1 1 d DU
H74A H -0.4504 0.4908 0.5464 0.161 Uiso 1 1 calc R
H74B H -0.3896 0.4733 0.5937 0.161 Uiso 1 1 calc R
H74C H -0.4221 0.4506 0.5455 0.161 Uiso 1 1 calc R
C75 C -0.2252(8) 0.4635(3) 0.5645(3) 0.107(2) Uani 1 1 d DU
H75A H -0.2256 0.4625 0.5997 0.161 Uiso 1 1 calc R
H75B H -0.1691 0.4754 0.5587 0.161 Uiso 1 1 calc R
H75C H -0.2266 0.4399 0.5513 0.161 Uiso 1 1 calc R
C76 C -0.2962(9) 0.5238(3) 0.5499(3) 0.107(2) Uani 1 1 d DU
H76A H -0.2860 0.5276 0.5853 0.161 Uiso 1 1 calc R
H76B H -0.3508 0.5369 0.5345 0.161 Uiso 1 1 calc R
H76C H -0.2421 0.5318 0.5368 0.161 Uiso 1 1 calc R
C77 C 0.5270(8) 0.4357(3) 0.2202(4) 0.0838(14) Uani 1 1 d U
C83 C 0.4176(5) 0.45817(18) 0.2744(2) 0.088(3) Uani 1 1 d G
H83 H 0.4494 0.4436 0.2994 0.106 Uiso 1 1 calc R
C82 C 0.3435(5) 0.4793(2) 0.2839(2) 0.119(5) Uani 1 1 d G
H82 H 0.3257 0.4788 0.3151 0.143 Uiso 1 1 calc R
C81 C 0.2959(5) 0.5010(2) 0.2465(3) 0.089(2) Uani 1 1 d GU
C80 C 0.3224(6) 0.5017(2) 0.1998(2) 0.153(6) Uani 1 1 d GU
H80 H 0.2906 0.5162 0.1748 0.184 Uiso 1 1 calc R
C79 C 0.3965(6) 0.4806(2) 0.19035(18) 0.154(5) Uani 1 1 d GU
H79 H 0.4143 0.4810 0.1591 0.185 Uiso 1 1 calc R
C78 C 0.4441(5) 0.4588(2) 0.2277(2) 0.089(2) Uani 1 1 d GU
C87 C 0.0630(5) 0.5663(2) 0.2686(3) 0.085(3) Uani 1 1 d G
C86 C 0.0800(5) 0.55929(19) 0.2208(2) 0.106(4) Uani 1 1 d G
H86 H 0.0401 0.5685 0.1932 0.127 Uiso 1 1 calc R
C85 C 0.1567(5) 0.5385(2) 0.21424(18) 0.101(4) Uani 1 1 d G
H85 H 0.1680 0.5338 0.1823 0.121 Uiso 1 1 calc R
C84 C 0.2164(5) 0.5248(2) 0.2555(2) 0.115(4) Uani 1 1 d GU
C89 C 0.1994(6) 0.5319(3) 0.3033(2) 0.162(6) Uani 1 1 d GU
H89 H 0.2394 0.5227 0.3310 0.194 Uiso 1 1 calc R
C88 C 0.1228(6) 0.5526(3) 0.30987(19) 0.186(7) Uani 1 1 d GU
H88 H 0.1114 0.5573 0.3419 0.223 Uiso 1 1 calc R
C90 C -0.0211(8) 0.5889(3) 0.2781(4) 0.0838(14) Uani 1 1 d .
C91 C 0.8153(7) 0.4117(3) 0.3224(3) 0.087(3) Uani 1 1 d DU
C92 C 0.8645(4) 0.40825(16) 0.37718(16) 0.1033(13) Uani 1 1 d GDU
C93 C 0.9197(4) 0.43718(14) 0.39545(19) 0.1033(13) Uani 1 1 d G
H93 H 0.9209 0.4573 0.3757 0.124 Uiso 1 1 calc R
C94 C 0.9732(4) 0.43607(14) 0.4432(2) 0.1033(13) Uani 1 1 d G
H94 H 1.0101 0.4554 0.4554 0.124 Uiso 1 1 calc R
C95 C 0.9714(4) 0.40603(16) 0.47262(16) 0.1033(13) Uani 1 1 d G
C96 C 0.9162(4) 0.37710(14) 0.45435(19) 0.1033(13) Uani 1 1 d G
H96 H 0.9150 0.3570 0.4741 0.124 Uiso 1 1 calc R
C97 C 0.8627(4) 0.37821(14) 0.4066(2) 0.1033(13) Uani 1 1 d G
H97 H 0.8257 0.3589 0.3944 0.124 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Zn1 O10 101.8(3) . .
O7 Zn1 N4 114.8(3) . .
O10 Zn1 N4 99.6(3) . .
O7 Zn1 N3 105.0(17) . 4_655
O10 Zn1 N3 132(2) . 4_655
N4 Zn1 N3 104.5(15) . 4_655
O7 Zn1 O9 94.9(3) . .
O10 Zn1 O9 54.6(3) . .
N4 Zn1 O9 145.2(3) . .
N3 Zn1 O9 83.5(19) 4_655 .
O7 Zn1 C91 102.6(3) . .
O10 Zn1 C91 26.4(3) . .
N4 Zn1 C91 121.3(3) . .
N3 Zn1 C91 108(2) 4_655 .
O9 Zn1 C91 28.5(2) . .
O12 Zn2 O13 104.2(4) . .
O12 Zn2 N8 111.0(2) . .
O13 Zn2 N8 111.1(5) . .
O12 Zn2 N7 120(2) . 4_456
O13 Zn2 N7 104(2) . 4_456
N8 Zn2 N7 106(2) . 4_456
O3 Fe1 O1 112.9(4) . .
O3 Fe1 O2 103.5(3) . .
O1 Fe1 O2 92.2(3) . .
O3 Fe1 N2 106.6(3) . .
O1 Fe1 N2 90.0(3) . .
O2 Fe1 N2 146.3(4) . .
O3 Fe1 N1 95.2(4) . .
O1 Fe1 N1 151.1(3) . .
O2 Fe1 N1 87.2(3) . .
N2 Fe1 N1 75.3(3) . .
O6 Fe2 O5 110.9(2) . .
O6 Fe2 O4 101.5(4) . .
O5 Fe2 O4 93.6(3) . .
O6 Fe2 N6 99.6(4) . .
O5 Fe2 N6 86.3(4) . .
O4 Fe2 N6 157.4(3) . .
O6 Fe2 N5 111.6(3) . .
O5 Fe2 N5 136.6(3) . .
O4 Fe2 N5 86.2(3) . .
N6 Fe2 N5 78.6(3) . .
C13 O1 Fe1 130.9(5) . .
C25 O2 Fe1 127.5(6) . .
Fe1 O3 Fe1 165.2(7) 2_655 .
C67 O4 Fe2 133.8(5) . .
C51 O5 Fe2 124.7(6) . .
Fe2 O6 Fe2 175.3(7) 2_456 .
C77 O7 Zn1 115.2(6) . .
C91 O9 Zn1 81.8(6) . .
C91 O10 Zn1 105.5(8) . .
C90 O12 Zn2 113.0(5) . .
C23 N1 C1 123.4(9) . .
C23 N1 Fe1 119.1(7) . .
C1 N1 Fe1 117.2(6) . .
C7 N2 C2 125.9(8) . .
C7 N2 Fe1 124.4(7) . .
C2 N2 Fe1 109.7(7) . .
C61 N5 C39 117.3(7) . .
C61 N5 Fe2 126.9(7) . .
C39 N5 Fe2 115.8(5) . .
C45 N6 C40 120.2(9) . .
C45 N6 Fe2 124.6(7) . .
C40 N6 Fe2 111.6(6) . .
C2 C1 N1 105.6(9) . .
C2 C1 C6 112.1(11) . .
N1 C1 C6 113.3(8) . .
C1 C2 N2 111.7(11) . .
C1 C2 C3 110.5(11) . .
N2 C2 C3 115.3(10) . .
C4 C3 C2 110.5(10) . .
C5 C4 C3 120.9(14) . .
C4 C5 C6 113.8(12) . .
C1 C6 C5 114.6(11) . .
N2 C7 C8 124.9(8) . .
C13 C12 C11 120.0 . .
C13 C12 C19 120.6(6) . .
C11 C12 C19 119.4(6) . .
O1 C13 C12 117.9(5) . .
O1 C13 C8 120.9(5) . .
C12 C13 C8 120.0 . .
C13 C8 C9 120.0 . .
C13 C8 C7 125.7(5) . .
C9 C8 C7 114.2(5) . .
C8 C9 C10 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C14 118.3(4) . .
C9 C10 C14 120.0(4) . .
C10 C11 C12 120.0 . .
C15 C16 N3 120.0 . .
C14 C15 C16 120.0 . .
C15 C14 C18 120.0 . .
C15 C14 C10 116.9(4) . .
C18 C14 C10 122.9(4) . .
C17 C18 C14 120.0 . .
C18 C17 N3 120.0 . .
C17 N3 C16 120.0 . .
C17 N3 Zn1 113.8(3) . 4_645
C16 N3 Zn1 126.2(3) . 4_645
C22 C19 C12 111.1(10) . .
C22 C19 C21 108.3(10) . .
C12 C19 C21 109.3(10) . .
C22 C19 C20 107.3(11) . .
C12 C19 C20 111.8(8) . .
C21 C19 C20 108.9(11) . .
N1 C23 C24 128.1(10) . .
C29 C24 C25 120.0 . .
C29 C24 C23 118.0(7) . .
C25 C24 C23 121.9(7) . .
C28 C29 C24 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 C30 121.4(5) . .
C27 C28 C30 118.3(5) . .
C28 C27 C26 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 C35 116.5(6) . .
C25 C26 C35 123.4(6) . .
O2 C25 C26 116.6(6) . .
O2 C25 C24 123.3(6) . .
C26 C25 C24 120.0 . .
C34 C33 N4 120.0 . .
C33 C34 C30 120.0 . .
C31 C30 C34 120.0 . .
C31 C30 C28 116.4(5) . .
C34 C30 C28 123.6(5) . .
C32 C31 C30 120.0 . .
C31 C32 N4 120.0 . .
C32 N4 C33 120.0 . .
C32 N4 Zn1 125.3(3) . .
C33 N4 Zn1 114.2(3) . .
C37 C35 C36 104.8(10) . .
C37 C35 C38 111.9(9) . .
C36 C35 C38 109.3(10) . .
C37 C35 C26 107.9(9) . .
C36 C35 C26 115.5(8) . .
C38 C35 C26 107.6(9) . .
N5 C39 C40 108.9(7) . .
N5 C39 C44 117.7(9) . .
C40 C39 C44 116.2(10) . .
C39 C40 N6 104.4(8) . .
C39 C40 C41 111.2(8) . .
N6 C40 C41 113.8(9) . .
C40 C41 C42 103.2(10) . .
C43 C42 C41 124.1(15) . .
C42 C43 C44 106.6(9) . .
C39 C44 C43 105.7(9) . .
N6 C45 C46 121.6(9) . .
C45 C46 C51 126.0(7) . .
C45 C46 C47 114.0(7) . .
C51 C46 C47 120.0 . .
O5 C51 C50 120.0(6) . .
O5 C51 C46 119.8(6) . .
C50 C51 C46 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 C57 120.6(7) . .
C49 C50 C57 119.3(7) . .
C48 C49 C50 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 C52 120.9(6) . .
C47 C48 C52 119.0(6) . .
C48 C47 C46 120.0 . .
C56 C55 N7 120.0 . .
C52 C56 C55 120.0 . .
C56 C52 C53 120.0 . .
C56 C52 C48 114.6(6) . .
C53 C52 C48 125.2(6) . .
C52 C53 C54 120.0 . .
N7 C54 C53 120.0 . .
C54 N7 C55 120.0 . .
C54 N7 Zn2 116.6(4) . 4_446
C55 N7 Zn2 123.3(4) . 4_446
C59 C57 C58 110.6(9) . .
C59 C57 C60 109.2(9) . .
C58 C57 C60 107.4(9) . .
C59 C57 C50 111.9(10) . .
C58 C57 C50 107.5(9) . .
C60 C57 C50 110.0(9) . .
N5 C61 C62 126.6(8) . .
C65 C66 C67 120.0 . .
C65 C66 C73 117.8(5) . .
C67 C66 C73 122.1(5) . .
C64 C65 C66 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 C68 121.0(4) . .
C63 C64 C68 119.0(4) . .
C62 C63 C64 120.0 . .
C67 C62 C63 120.0 . .
C67 C62 C61 123.0(5) . .
C63 C62 C61 116.9(5) . .
O4 C67 C62 122.4(5) . .
O4 C67 C66 117.3(5) . .
C62 C67 C66 120.0 . .
C72 C71 N8 120.0 . .
C71 C72 C68 120.0 . .
C72 C68 C69 120.0 . .
C72 C68 C64 117.8(4) . .
C69 C68 C64 121.3(4) . .
C68 C69 C70 120.0 . .
N8 C70 C69 120.0 . .
C70 N8 C71 120.0 . .
C70 N8 Zn2 120.9(3) . .
C71 N8 Zn2 118.3(3) . .
C74 C73 C75 112.9(8) . .
C74 C73 C76 106.4(8) . .
C75 C73 C76 108.7(9) . .
C74 C73 C66 110.5(7) . .
C75 C73 C66 106.8(6) . .
C76 C73 C66 111.6(6) . .
O8 C77 O7 124.6(10) . .
O8 C77 C78 114.6(9) . .
O7 C77 C78 120.7(8) . .
C82 C83 C78 120.0 . .
C81 C82 C83 120.0 . .
C82 C81 C80 120.0 . .
C82 C81 C84 121.6(4) . .
C80 C81 C84 118.4(4) . .
C79 C80 C81 120.0 . .
C80 C79 C78 120.0 . .
C79 C78 C83 120.0 . .
C79 C78 C77 122.6(6) . .
C83 C78 C77 117.4(6) . .
C86 C87 C88 120.0 . .
C86 C87 C90 122.3(6) . .
C88 C87 C90 117.7(6) . .
C87 C86 C85 120.0 . .
C86 C85 C84 120.0 . .
C89 C84 C85 120.0 . .
C89 C84 C81 121.8(4) . .
C85 C84 C81 118.1(4) . .
C84 C89 C88 120.0 . .
C89 C88 C87 120.0 . .
O12 C90 O11 122.6(10) . .
O12 C90 C87 117.3(8) . .
O11 C90 C87 120.2(9) . .
O10 C91 O9 116.9(9) . .
O10 C91 C92 117.8(9) . .
O9 C91 C92 121.4(7) . .
O10 C91 Zn1 48.1(5) . .
O9 C91 Zn1 69.8(5) . .
C92 C91 Zn1 164.0(7) . .
C93 C92 C97 120.0 . .
C93 C92 C91 114.7(5) . .
C97 C92 C91 125.1(5) . .
C94 C93 C92 120.0 . .
C93 C94 C95 120.0 . .
C96 C95 C94 120.0 . .
C96 C95 C95 120.8(4) . 2_756
C94 C95 C95 119.1(3) . 2_756
C95 C96 C97 120.0 . .
C96 C97 C92 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.901(8) .
Zn1 O10 1.965(7) .
Zn1 N4 2.017(4) .
Zn1 N3 2.03(2) 4_655
Zn1 O9 2.413(7) .
Zn1 C91 2.545(9) .
Zn2 O12 1.952(6) .
Zn2 O13 2.037(10) .
Zn2 N8 2.047(4) .
Zn2 N7 2.057(11) 4_456
Fe1 O3 1.746(2) .
Fe1 O1 1.944(7) .
Fe1 O2 1.951(7) .
Fe1 N2 2.104(7) .
Fe1 N1 2.131(8) .
Fe2 O6 1.7773(18) .
Fe2 O5 1.874(8) .
Fe2 O4 1.900(7) .
Fe2 N6 2.034(9) .
Fe2 N5 2.072(7) .
O1 C13 1.345(8) .
O2 C25 1.236(8) .
O3 Fe1 1.746(2) 2_655
O4 C67 1.283(7) .
O5 C51 1.378(8) .
O6 Fe2 1.7773(18) 2_456
O7 C77 1.260(11) .
O8 C77 1.208(10) .
O9 C91 1.227(11) .
O10 C91 1.176(11) .
O11 C90 1.291(11) .
O12 C90 1.263(11) .
N1 C23 1.236(12) .
N1 C1 1.420(11) .
N2 C7 1.310(12) .
N2 C2 1.478(13) .
N5 C61 1.238(11) .
N5 C39 1.495(11) .
N6 C45 1.353(12) .
N6 C40 1.542(13) .
C1 C2 1.395(16) .
C1 C6 1.532(14) .
C2 C3 1.542(13) .
C3 C4 1.434(15) .
C4 C5 1.389(19) .
C5 C6 1.551(16) .
C7 C8 1.490(12) .
C12 C13 1.3900 .
C12 C11 1.3900 .
C12 C19 1.529(10) .
C13 C8 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C10 C14 1.496(5) .
C16 C15 1.3900 .
C16 N3 1.3900 .
C15 C14 1.3900 .
C14 C18 1.3900 .
C18 C17 1.3900 .
C17 N3 1.3900 .
N3 Zn1 2.026(3) 4_645
C19 C22 1.527(13) .
C19 C21 1.540(13) .
C19 C20 1.548(12) .
C23 C24 1.498(10) .
C24 C29 1.3900 .
C24 C25 1.3900 .
C29 C28 1.3900 .
C28 C27 1.3900 .
C28 C30 1.542(6) .
C27 C26 1.3900 .
C26 C25 1.3900 .
C26 C35 1.590(10) .
C33 C34 1.3900 .
C33 N4 1.3900 .
C34 C30 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 N4 1.3900 .
C35 C37 1.454(13) .
C35 C36 1.543(11) .
C35 C38 1.546(13) .
C39 C40 1.519(12) .
C39 C44 1.529(14) .
C40 C41 1.578(13) .
C41 C42 1.583(15) .
C42 C43 1.355(16) .
C43 C44 1.686(15) .
C45 C46 1.385(11) .
C46 C51 1.3900 .
C46 C47 1.3900 .
C51 C50 1.3900 .
C50 C49 1.3900 .
C50 C57 1.571(11) .
C49 C48 1.3900 .
C48 C47 1.3900 .
C48 C52 1.507(7) .
C55 C56 1.3900 .
C55 N7 1.3900 .
C56 C52 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 N7 1.3900 .
N7 Zn2 2.057(5) 4_446
C57 C59 1.502(13) .
C57 C58 1.527(14) .
C57 C60 1.553(12) .
C61 C62 1.400(11) .
C66 C65 1.3900 .
C66 C67 1.3900 .
C66 C73 1.594(8) .
C65 C64 1.3900 .
C64 C63 1.3900 .
C64 C68 1.537(6) .
C63 C62 1.3900 .
C62 C67 1.3900 .
C71 C72 1.3900 .
C71 N8 1.3900 .
C72 C68 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C70 N8 1.3900 .
C73 C74 1.527(11) .
C73 C75 1.529(11) .
C73 C76 1.543(11) .
C77 C78 1.522(11) .
C83 C82 1.3900 .
C83 C78 1.3900 .
C82 C81 1.3900 .
C81 C80 1.3900 .
C81 C84 1.507(5) .
C80 C79 1.3900 .
C79 C78 1.3900 .
C87 C86 1.3900 .
C87 C88 1.3900 .
C87 C90 1.537(12) .
C86 C85 1.3900 .
C85 C84 1.3900 .
C84 C89 1.3900 .
C89 C88 1.3900 .
C91 C92 1.540(9) .
C92 C93 1.3900 .
C92 C97 1.3900 .
C93 C94 1.3900 .
C94 C95 1.3900 .
C95 C96 1.3900 .
C95 C95 1.572(7) 2_756
C96 C97 1.3900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Fe1 O1 C13 91.9(8) . .
O2 Fe1 O1 C13 -162.5(9) . .
N2 Fe1 O1 C13 -16.1(9) . .
N1 Fe1 O1 C13 -74.3(12) . .
O3 Fe1 O2 C25 -55.1(10) . .
O1 Fe1 O2 C25 -169.3(10) . .
N2 Fe1 O2 C25 97.5(11) . .
N1 Fe1 O2 C25 39.7(10) . .
O1 Fe1 O3 Fe1 -12.2(2) . 2_655
O2 Fe1 O3 Fe1 -110.5(3) . 2_655
N2 Fe1 O3 Fe1 84.9(3) . 2_655
N1 Fe1 O3 Fe1 161.1(2) . 2_655
O6 Fe2 O4 C67 -98.5(9) . .
O5 Fe2 O4 C67 149.3(9) . .
N6 Fe2 O4 C67 60.3(15) . .
N5 Fe2 O4 C67 12.8(9) . .
O6 Fe2 O5 C51 53.9(8) . .
O4 Fe2 O5 C51 157.6(7) . .
N6 Fe2 O5 C51 -45.0(7) . .
N5 Fe2 O5 C51 -114.2(7) . .
O5 Fe2 O6 Fe2 -72.5(3) . 2_456
O4 Fe2 O6 Fe2 -170.89(18) . 2_456
N6 Fe2 O6 Fe2 17.2(3) . 2_456
N5 Fe2 O6 Fe2 98.7(3) . 2_456
O10 Zn1 O7 C77 -172.0(8) . .
N4 Zn1 O7 C77 -65.5(9) . .
N3 Zn1 O7 C77 49(2) 4_655 .
O9 Zn1 O7 C77 133.1(8) . .
C91 Zn1 O7 C77 160.9(8) . .
O7 Zn1 O9 C91 107.4(6) . .
O10 Zn1 O9 C91 6.4(6) . .
N4 Zn1 O9 C91 -42.0(7) . .
N3 Zn1 O9 C91 -148.0(17) 4_655 .
O7 Zn1 O10 C91 -94.5(7) . .
N4 Zn1 O10 C91 147.5(6) . .
N3 Zn1 O10 C91 28(2) 4_655 .
O9 Zn1 O10 C91 -6.8(6) . .
O13 Zn2 O12 C90 -178.4(8) . .
N8 Zn2 O12 C90 -58.8(7) . .
N7 Zn2 O12 C90 66(3) 4_456 .
O3 Fe1 N1 C23 74.4(10) . .
O1 Fe1 N1 C23 -118.4(10) . .
O2 Fe1 N1 C23 -28.9(10) . .
N2 Fe1 N1 C23 -179.9(11) . .
O3 Fe1 N1 C1 -111.5(8) . .
O1 Fe1 N1 C1 55.7(12) . .
O2 Fe1 N1 C1 145.2(9) . .
N2 Fe1 N1 C1 -5.8(8) . .
O3 Fe1 N2 C7 -110.9(10) . .
O1 Fe1 N2 C7 3.1(11) . .
O2 Fe1 N2 C7 97.0(11) . .
N1 Fe1 N2 C7 158.0(11) . .
O3 Fe1 N2 C2 71.2(10) . .
O1 Fe1 N2 C2 -174.8(9) . .
O2 Fe1 N2 C2 -80.9(11) . .
N1 Fe1 N2 C2 -20.0(9) . .
O6 Fe2 N5 C61 93.4(11) . .
O5 Fe2 N5 C61 -98.7(10) . .
O4 Fe2 N5 C61 -7.5(10) . .
N6 Fe2 N5 C61 -170.7(11) . .
O6 Fe2 N5 C39 -89.3(9) . .
O5 Fe2 N5 C39 78.7(9) . .
O4 Fe2 N5 C39 169.8(9) . .
N6 Fe2 N5 C39 6.6(8) . .
O6 Fe2 N6 C45 -79.8(10) . .
O5 Fe2 N6 C45 30.8(10) . .
O4 Fe2 N6 C45 121.3(9) . .
N5 Fe2 N6 C45 169.9(11) . .
O6 Fe2 N6 C40 79.0(6) . .
O5 Fe2 N6 C40 -170.3(7) . .
O4 Fe2 N6 C40 -79.9(13) . .
N5 Fe2 N6 C40 -31.2(6) . .
C23 N1 C1 C2 -155.2(13) . .
Fe1 N1 C1 C2 31.0(13) . .
C23 N1 C1 C6 -32.1(18) . .
Fe1 N1 C1 C6 154.1(10) . .
N1 C1 C2 N2 -48.7(14) . .
C6 C1 C2 N2 -172.6(9) . .
N1 C1 C2 C3 -178.5(10) . .
C6 C1 C2 C3 57.7(15) . .
C7 N2 C2 C1 -132.2(13) . .
Fe1 N2 C2 C1 45.7(13) . .
C7 N2 C2 C3 -5(2) . .
Fe1 N2 C2 C3 173.0(11) . .
C1 C2 C3 C4 -58.2(18) . .
N2 C2 C3 C4 174.0(13) . .
C2 C3 C4 C5 47(2) . .
C3 C4 C5 C6 -35(2) . .
C2 C1 C6 C5 -45.0(17) . .
N1 C1 C6 C5 -164.4(13) . .
C4 C5 C6 C1 31(2) . .
C2 N2 C7 C8 178.8(12) . .
Fe1 N2 C7 C8 1.2(18) . .
Fe1 O1 C13 C12 -168.2(5) . .
Fe1 O1 C13 C8 24.3(11) . .
C11 C12 C13 O1 -167.7(8) . .
C19 C12 C13 O1 12.5(10) . .
C11 C12 C13 C8 0.0 . .
C19 C12 C13 C8 -179.8(9) . .
O1 C13 C8 C9 167.3(8) . .
C12 C13 C8 C9 0.0 . .
O1 C13 C8 C7 -16.3(10) . .
C12 C13 C8 C7 176.4(9) . .
N2 C7 C8 C13 3.9(16) . .
N2 C7 C8 C9 -179.5(10) . .
C13 C8 C9 C10 0.0 . .
C7 C8 C9 C10 -176.8(8) . .
C8 C9 C10 C11 0.0 . .
C8 C9 C10 C14 -164.8(7) . .
C9 C10 C11 C12 0.0 . .
C14 C10 C11 C12 165.0(7) . .
C13 C12 C11 C10 0.0 . .
C19 C12 C11 C10 179.8(8) . .
N3 C16 C15 C14 0.0 . .
C16 C15 C14 C18 0.0 . .
C16 C15 C14 C10 175.0(6) . .
C11 C10 C14 C15 43.7(6) . .
C9 C10 C14 C15 -151.2(4) . .
C11 C10 C14 C18 -141.4(4) . .
C9 C10 C14 C18 23.6(8) . .
C15 C14 C18 C17 0.0 . .
C10 C14 C18 C17 -174.7(7) . .
C14 C18 C17 N3 0.0 . .
C18 C17 N3 C16 0.0 . .
C18 C17 N3 Zn1 179.6(4) . 4_645
C15 C16 N3 C17 0.0 . .
C15 C16 N3 Zn1 -179.5(4) . 4_645
C13 C12 C19 C22 49.8(12) . .
C11 C12 C19 C22 -130.0(9) . .
C13 C12 C19 C21 -69.6(11) . .
C11 C12 C19 C21 110.6(9) . .
C13 C12 C19 C20 169.7(9) . .
C11 C12 C19 C20 -10.2(14) . .
C1 N1 C23 C24 -160.0(11) . .
Fe1 N1 C23 C24 13.7(17) . .
N1 C23 C24 C29 -168.5(11) . .
N1 C23 C24 C25 7.7(16) . .
C25 C24 C29 C28 0.0 . .
C23 C24 C29 C28 176.2(8) . .
C24 C29 C28 C27 0.0 . .
C24 C29 C28 C30 174.5(8) . .
C29 C28 C27 C26 0.0 . .
C30 C28 C27 C26 -174.7(7) . .
C28 C27 C26 C25 0.0 . .
C28 C27 C26 C35 -176.7(9) . .
Fe1 O2 C25 C26 144.6(6) . .
Fe1 O2 C25 C24 -31.0(13) . .
C27 C26 C25 O2 -175.8(10) . .
C35 C26 C25 O2 0.7(10) . .
C27 C26 C25 C24 0.0 . .
C35 C26 C25 C24 176.5(10) . .
C29 C24 C25 O2 175.5(10) . .
C23 C24 C25 O2 -0.6(11) . .
C29 C24 C25 C26 0.0 . .
C23 C24 C25 C26 -176.1(8) . .
N4 C33 C34 C30 0.0 . .
C33 C34 C30 C31 0.0 . .
C33 C34 C30 C28 -178.1(7) . .
C29 C28 C30 C31 32.1(7) . .
C27 C28 C30 C31 -153.2(5) . .
C29 C28 C30 C34 -149.7(5) . .
C27 C28 C30 C34 24.9(8) . .
C34 C30 C31 C32 0.0 . .
C28 C30 C31 C32 178.2(6) . .
C30 C31 C32 N4 0.0 . .
C31 C32 N4 C33 0.0 . .
C31 C32 N4 Zn1 171.7(4) . .
C34 C33 N4 C32 0.0 . .
C34 C33 N4 Zn1 -172.6(4) . .
O7 Zn1 N4 C32 57.7(5) . .
O10 Zn1 N4 C32 165.6(4) . .
N3 Zn1 N4 C32 -57(2) 4_655 .
O9 Zn1 N4 C32 -156.2(4) . .
C91 Zn1 N4 C32 -178.1(4) . .
O7 Zn1 N4 C33 -130.1(4) . .
O10 Zn1 N4 C33 -22.3(4) . .
N3 Zn1 N4 C33 115(2) 4_655 .
O9 Zn1 N4 C33 15.9(5) . .
C91 Zn1 N4 C33 -6.0(4) . .
C27 C26 C35 C37 -116.1(8) . .
C25 C26 C35 C37 67.3(11) . .
C27 C26 C35 C36 0.7(14) . .
C25 C26 C35 C36 -175.9(8) . .
C27 C26 C35 C38 123.1(8) . .
C25 C26 C35 C38 -53.5(12) . .
C61 N5 C39 C40 -163.3(11) . .
Fe2 N5 C39 C40 19.1(13) . .
C61 N5 C39 C44 -28.3(16) . .
Fe2 N5 C39 C44 154.2(8) . .
N5 C39 C40 N6 -41.7(13) . .
C44 C39 C40 N6 -177.5(9) . .
N5 C39 C40 C41 -164.8(10) . .
C44 C39 C40 C41 59.4(14) . .
C45 N6 C40 C39 -150.9(10) . .
Fe2 N6 C40 C39 49.2(10) . .
C45 N6 C40 C41 -29.5(13) . .
Fe2 N6 C40 C41 170.6(7) . .
C39 C40 C41 C42 -48.7(15) . .
N6 C40 C41 C42 -166.2(10) . .
C40 C41 C42 C43 59(2) . .
C41 C42 C43 C44 -60(2) . .
N5 C39 C44 C43 171.5(10) . .
C40 C39 C44 C43 -56.7(13) . .
C42 C43 C44 C39 52.2(17) . .
C40 N6 C45 C46 -166.6(8) . .
Fe2 N6 C45 C46 -9.5(16) . .
N6 C45 C46 C51 -12.5(14) . .
N6 C45 C46 C47 170.7(9) . .
Fe2 O5 C51 C50 -145.6(5) . .
Fe2 O5 C51 C46 38.8(9) . .
C45 C46 C51 O5 -1.0(9) . .
C47 C46 C51 O5 175.6(8) . .
C45 C46 C51 C50 -176.6(8) . .
C47 C46 C51 C50 0.0 . .
O5 C51 C50 C49 -175.6(8) . .
C46 C51 C50 C49 0.0 . .
O5 C51 C50 C57 0.3(10) . .
C46 C51 C50 C57 175.8(9) . .
C51 C50 C49 C48 0.0 . .
C57 C50 C49 C48 -175.9(9) . .
C50 C49 C48 C47 0.0 . .
C50 C49 C48 C52 -176.5(7) . .
C49 C48 C47 C46 0.0 . .
C52 C48 C47 C46 176.6(7) . .
C45 C46 C47 C48 177.0(8) . .
C51 C46 C47 C48 0.0 . .
N7 C55 C56 C52 0.0 . .
C55 C56 C52 C53 0.0 . .
C55 C56 C52 C48 -176.2(6) . .
C49 C48 C52 C56 -28.8(7) . .
C47 C48 C52 C56 154.7(4) . .
C49 C48 C52 C53 155.3(5) . .
C47 C48 C52 C53 -21.2(8) . .
C56 C52 C53 C54 0.0 . .
C48 C52 C53 C54 175.7(7) . .
C52 C53 C54 N7 0.0 . .
C53 C54 N7 C55 0.0 . .
C53 C54 N7 Zn2 -177.2(4) . 4_446
C56 C55 N7 C54 0.0 . .
C56 C55 N7 Zn2 177.0(4) . 4_446
C51 C50 C57 C59 -59.6(11) . .
C49 C50 C57 C59 116.3(8) . .
C51 C50 C57 C58 62.1(10) . .
C49 C50 C57 C58 -122.0(8) . .
C51 C50 C57 C60 178.8(7) . .
C49 C50 C57 C60 -5.3(12) . .
C39 N5 C61 C62 -175.1(11) . .
Fe2 N5 C61 C62 2.2(18) . .
C67 C66 C65 C64 0.0 . .
C73 C66 C65 C64 -176.7(7) . .
C66 C65 C64 C63 0.0 . .
C66 C65 C64 C68 -178.6(6) . .
C65 C64 C63 C62 0.0 . .
C68 C64 C63 C62 178.6(6) . .
C64 C63 C62 C67 0.0 . .
C64 C63 C62 C61 -176.3(8) . .
N5 C61 C62 C67 2.8(16) . .
N5 C61 C62 C63 178.9(10) . .
Fe2 O4 C67 C62 -12.1(12) . .
Fe2 O4 C67 C66 173.3(6) . .
C63 C62 C67 O4 -174.5(8) . .
C61 C62 C67 O4 1.5(9) . .
C63 C62 C67 C66 0.0 . .
C61 C62 C67 C66 176.0(8) . .
C65 C66 C67 O4 174.8(7) . .
C73 C66 C67 O4 -8.7(8) . .
C65 C66 C67 C62 0.0 . .
C73 C66 C67 C62 176.5(7) . .
N8 C71 C72 C68 0.0 . .
C71 C72 C68 C69 0.0 . .
C71 C72 C68 C64 169.5(6) . .
C65 C64 C68 C72 10.2(7) . .
C63 C64 C68 C72 -168.4(4) . .
C65 C64 C68 C69 179.5(4) . .
C63 C64 C68 C69 0.9(7) . .
C72 C68 C69 C70 0.0 . .
C64 C68 C69 C70 -169.1(6) . .
C68 C69 C70 N8 0.0 . .
C69 C70 N8 C71 0.0 . .
C69 C70 N8 Zn2 169.8(5) . .
C72 C71 N8 C70 0.0 . .
C72 C71 N8 Zn2 -170.0(5) . .
O12 Zn2 N8 C70 -68.2(5) . .
O13 Zn2 N8 C70 47.3(7) . .
N7 Zn2 N8 C70 160(2) 4_456 .
O12 Zn2 N8 C71 101.8(4) . .
O13 Zn2 N8 C71 -142.8(6) . .
N7 Zn2 N8 C71 -30(2) 4_456 .
C65 C66 C73 C74 121.0(7) . .
C67 C66 C73 C74 -55.6(9) . .
C65 C66 C73 C75 -115.8(7) . .
C67 C66 C73 C75 67.6(8) . .
C65 C66 C73 C76 2.8(10) . .
C67 C66 C73 C76 -173.8(7) . .
Zn1 O7 C77 O8 10.4(16) . .
Zn1 O7 C77 C78 -166.3(7) . .
C78 C83 C82 C81 0.0 . .
C83 C82 C81 C80 0.0 . .
C83 C82 C81 C84 -178.8(6) . .
C82 C81 C80 C79 0.0 . .
C84 C81 C80 C79 178.9(6) . .
C81 C80 C79 C78 0.0 . .
C80 C79 C78 C83 0.0 . .
C80 C79 C78 C77 -178.8(8) . .
C82 C83 C78 C79 0.0 . .
C82 C83 C78 C77 178.8(8) . .
O8 C77 C78 C79 -21.2(13) . .
O7 C77 C78 C79 155.9(8) . .
O8 C77 C78 C83 160.0(8) . .
O7 C77 C78 C83 -22.9(13) . .
C88 C87 C86 C85 0.0 . .
C90 C87 C86 C85 -179.5(8) . .
C87 C86 C85 C84 0.0 . .
C86 C85 C84 C89 0.0 . .
C86 C85 C84 C81 177.2(7) . .
C82 C81 C84 C89 13.6(8) . .
C80 C81 C84 C89 -165.2(6) . .
C82 C81 C84 C85 -163.5(6) . .
C80 C81 C84 C85 17.7(8) . .
C85 C84 C89 C88 0.0 . .
C81 C84 C89 C88 -177.1(7) . .
C84 C89 C88 C87 0.0 . .
C86 C87 C88 C89 0.0 . .
C90 C87 C88 C89 179.5(8) . .
Zn2 O12 C90 O11 -11.8(14) . .
Zn2 O12 C90 C87 167.8(6) . .
C86 C87 C90 O12 8.9(12) . .
C88 C87 C90 O12 -170.6(7) . .
C86 C87 C90 O11 -171.5(9) . .
C88 C87 C90 O11 9.0(13) . .
Zn1 O10 C91 O9 12.4(11) . .
Zn1 O10 C91 C92 170.5(6) . .
Zn1 O9 C91 O10 -9.8(9) . .
Zn1 O9 C91 C92 -167.1(8) . .
O7 Zn1 C91 O10 91.3(7) . .
N4 Zn1 C91 O10 -38.3(8) . .
N3 Zn1 C91 O10 -158.3(17) 4_655 .
O9 Zn1 C91 O10 168.3(10) . .
O7 Zn1 C91 O9 -76.9(6) . .
O10 Zn1 C91 O9 -168.3(10) . .
N4 Zn1 C91 O9 153.4(5) . .
N3 Zn1 C91 O9 33.5(16) 4_655 .
O7 Zn1 C91 C92 60(2) . .
O10 Zn1 C91 C92 -31.8(19) . .
N4 Zn1 C91 C92 -70(2) . .
N3 Zn1 C91 C92 170(3) 4_655 .
O9 Zn1 C91 C92 136(2) . .
O10 C91 C92 C93 -176.6(7) . .
O9 C91 C92 C93 -19.4(11) . .
Zn1 C91 C92 C93 -150.2(19) . .
O10 C91 C92 C97 8.5(11) . .
O9 C91 C92 C97 165.7(7) . .
Zn1 C91 C92 C97 35(2) . .
C97 C92 C93 C94 0.0 . .
C91 C92 C93 C94 -175.2(6) . .
C92 C93 C94 C95 0.0 . .
C93 C94 C95 C96 0.0 . .
C93 C94 C95 C95 -177.1(9) . 2_756
C94 C95 C96 C97 0.0 . .
C95 C95 C96 C97 177.1(9) 2_756 .
C95 C96 C97 C92 0.0 . .
C93 C92 C97 C96 0.0 . .
C91 C92 C97 C96 174.7(7) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.013 -0.010 7203 1928 ' '
