#------------------------------------------------------------------------------
#$Date: 2018-12-22 01:09:05 +0200 (Sat, 22 Dec 2018) $
#$Revision: 212736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/27/7122760.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_7122760
loop_
_publ_author_name
'Zhang, Hai-Xia'
'Yan, Xiaodong'
'Chen, Yu-Xin'
'Zhang, Shu-Heng'
'Li, Tao'
'Han, Wang-Kang'
'Bao, Ling-Yu'
'Shen, Rui'
'Gu, Zhi-Guo'
_publ_section_title
;
 Zeolite supramolecular framework with LTA topology based on tetrahedral
 metal-organic cage
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08965E
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '3(C192 H192 Fe4 N36), 16(Cl O4)'
_chemical_formula_sum            'C594 H612 Cl16 Fe12 N108 O64'
_chemical_formula_weight         11525.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           196
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-15 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   54.053(4)
_cell_length_b                   54.053(4)
_cell_length_c                   54.053(4)
_cell_measurement_reflns_used    5636
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      3.08
_cell_volume                     157928(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_sigmaI/netI    0.2446
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34865
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.8976
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             48224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.34
_platon_squeeze_details
;
;
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         15148
_refine_ls_number_restraints     5045
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.2604
_refine_ls_R_factor_gt           0.1504
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3522
_refine_ls_wR_factor_ref         0.4014
_reflns_number_gt                5558
_reflns_number_total             15148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc08965e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        157931(18)
_cod_original_sg_symbol_Hall     'F223  '
_cod_original_sg_symbol_H-M      'F23  '
_cod_database_code               7122760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
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
N1A N 0.2257(2) 0.0962(2) 0.0142(2) 0.068(3) Uani 1 1 d DU
C1A C 0.2286(2) 0.1097(2) 0.0347(3) 0.068(3) Uani 1 1 d DU
N2A N 0.2532(2) 0.1099(2) 0.0400(2) 0.089(3) Uani 1 1 d DU
C2A C 0.2651(3) 0.0968(3) 0.0234(3) 0.087(4) Uani 1 1 d DU
H2AA H 0.2825 0.0944 0.0227 0.105 Uiso 1 1 calc R
C3A C 0.2483(3) 0.0875(3) 0.0076(3) 0.084(4) Uani 1 1 d DU
H3AA H 0.2517 0.0766 -0.0058 0.101 Uiso 1 1 calc R
C4A C 0.2078(2) 0.1196(3) 0.0446(3) 0.063(3) Uani 1 1 d DU
H4AA H 0.2084 0.1312 0.0578 0.076 Uiso 1 1 calc R
N3A N 0.18654(19) 0.1120(2) 0.0348(2) 0.059(3) Uani 1 1 d DU
C5A C 0.1634(2) 0.1177(2) 0.0475(3) 0.065(3) Uani 1 1 d DU
H5AA H 0.1502 0.1192 0.0346 0.078 Uiso 1 1 calc R
C6A C 0.1560(2) 0.0969(2) 0.0645(2) 0.067(3) Uani 1 1 d DU
C7A C 0.1728(3) 0.0866(3) 0.0803(3) 0.071(4) Uani 1 1 d DU
H7AA H 0.1889 0.0935 0.0813 0.085 Uiso 1 1 calc R
C8A C 0.1672(3) 0.0668(3) 0.0948(3) 0.077(4) Uani 1 1 d DU
H8AA H 0.1797 0.0590 0.1045 0.093 Uiso 1 1 calc R
C9A C 0.1433(3) 0.0584(3) 0.0952(3) 0.080(4) Uani 1 1 d DU
H9AA H 0.1386 0.0456 0.1063 0.096 Uiso 1 1 calc R
C10A C 0.1263(3) 0.0683(3) 0.0796(3) 0.080(4) Uani 1 1 d DU
H10A H 0.1101 0.0616 0.0791 0.096 Uiso 1 1 calc R
C11A C 0.1324(2) 0.0879(3) 0.0645(3) 0.068(4) Uani 1 1 d DU
H11A H 0.1202 0.0952 0.0542 0.081 Uiso 1 1 calc R
C12A C 0.1644(3) 0.1418(2) 0.0613(3) 0.083(6) Uani 1 1 d DU
H12A H 0.1690 0.1551 0.0498 0.125 Uiso 1 1 calc R
H12B H 0.1766 0.1407 0.0746 0.125 Uiso 1 1 calc R
H12C H 0.1481 0.1454 0.0684 0.125 Uiso 1 1 calc R
C13A C 0.2625(3) 0.1231(3) 0.0606(3) 0.101(4) Uani 1 1 d DU
H13A H 0.2543 0.1395 0.0605 0.121 Uiso 1 1 calc R
H13L H 0.2803 0.1261 0.0575 0.121 Uiso 1 1 calc R
C14A C 0.2603(3) 0.1131(3) 0.0861(2) 0.118(4) Uani 1 1 d DU
C16A C 0.2483(3) 0.0919(3) 0.0918(3) 0.109(4) Uani 1 1 d DU
H16A H 0.2416 0.0820 0.0789 0.131 Uiso 1 1 calc R
C14B C 0.2459(4) 0.0847(3) 0.1159(3) 0.123(4) Uani 1 1 d DU
C15B C 0.2602(4) 0.0956(4) 0.1340(3) 0.148(5) Uani 1 1 d DU
H15A H 0.2608 0.0888 0.1502 0.178 Uiso 1 1 calc R
C16B C 0.2732(4) 0.1161(4) 0.1283(3) 0.155(5) Uani 1 1 d DU
C15A C 0.2722(3) 0.1258(3) 0.1049(3) 0.143(5) Uani 1 1 d DU
H15B H 0.2797 0.1413 0.1016 0.172 Uiso 1 1 calc R
C17A C 0.2834(5) 0.1319(5) 0.1490(4) 0.196(9) Uani 1 1 d DU
H17A H 0.2924 0.1460 0.1420 0.294 Uiso 1 1 calc R
H17B H 0.2947 0.1220 0.1592 0.294 Uiso 1 1 calc R
H17C H 0.2697 0.1379 0.1593 0.294 Uiso 1 1 calc R
N1B N 0.2743(2) 0.0139(2) 0.0951(2) 0.065(3) Uani 1 1 d DU
C3B C 0.2521(3) 0.0070(3) 0.0868(3) 0.079(4) Uani 1 1 d DU
H3BA H 0.2488 -0.0065 0.0760 0.095 Uiso 1 1 calc R
C2B C 0.2351(3) 0.0224(3) 0.0964(3) 0.084(4) Uani 1 1 d DU
H2BA H 0.2177 0.0215 0.0939 0.100 Uiso 1 1 calc R
N2B N 0.2469(2) 0.0390(2) 0.1099(2) 0.089(3) Uani 1 1 d DU
C1B C 0.2712(2) 0.0341(3) 0.1093(3) 0.072(3) Uani 1 1 d DU
C4B C 0.2920(2) 0.0444(3) 0.1193(3) 0.073(4) Uani 1 1 d DU
H4BA H 0.2910 0.0577 0.1307 0.087 Uiso 1 1 calc R
N3B N 0.3137(2) 0.0348(2) 0.1123(2) 0.071(3) Uani 1 1 d DU
C5B C 0.3364(2) 0.0479(3) 0.1169(2) 0.064(3) Uani 1 1 d DU
H5BA H 0.3496 0.0350 0.1180 0.077 Uiso 1 1 calc R
C6B C 0.3437(2) 0.0644(2) 0.09607(19) 0.063(3) Uani 1 1 d DU
C7B C 0.3266(2) 0.0803(3) 0.0862(3) 0.068(4) Uani 1 1 d DU
H7BA H 0.3103 0.0808 0.0926 0.082 Uiso 1 1 calc R
C8B C 0.3332(3) 0.0954(3) 0.0673(3) 0.079(4) Uani 1 1 d DU
H8BA H 0.3215 0.1066 0.0607 0.094 Uiso 1 1 calc R
C9B C 0.3566(3) 0.0946(3) 0.0577(3) 0.080(4) Uani 1 1 d DU
H9BA H 0.3610 0.1053 0.0445 0.096 Uiso 1 1 calc R
C10B C 0.3736(3) 0.0783(3) 0.0673(3) 0.080(4) Uani 1 1 d DU
H10B H 0.3897 0.0772 0.0604 0.096 Uiso 1 1 calc R
C11B C 0.3673(2) 0.0636(3) 0.0869(3) 0.067(4) Uani 1 1 d DU
H11B H 0.3792 0.0529 0.0941 0.081 Uiso 1 1 calc R
C12B C 0.3369(3) 0.0613(3) 0.1415(2) 0.079(5) Uani 1 1 d DU
H12D H 0.3324 0.0498 0.1548 0.118 Uiso 1 1 calc R
H12E H 0.3251 0.0751 0.1412 0.118 Uiso 1 1 calc R
H12F H 0.3536 0.0677 0.1446 0.118 Uiso 1 1 calc R
C13B C 0.2356(3) 0.0600(3) 0.1222(3) 0.104(4) Uani 1 1 d DU
H13B H 0.2372 0.0576 0.1403 0.125 Uiso 1 1 calc R
H13C H 0.2177 0.0601 0.1182 0.125 Uiso 1 1 calc R
N1C N 0.1981(3) 0.0724(3) -0.0252(2) 0.082(4) Uani 1 1 d DU
C1C C 0.1987(2) 0.0863(3) -0.0457(3) 0.086(4) Uani 1 1 d DU
N2C N 0.2025(3) 0.0705(3) -0.0647(3) 0.107(4) Uani 1 1 d DU
C2C C 0.2046(4) 0.0476(3) -0.0568(3) 0.095(4) Uani 1 1 d DU
H2CA H 0.2074 0.0333 -0.0666 0.114 Uiso 1 1 calc R
C3C C 0.2018(3) 0.0486(3) -0.0322(3) 0.089(4) Uani 1 1 d DU
H3CA H 0.2024 0.0347 -0.0214 0.107 Uiso 1 1 calc R
C4C C 0.1953(3) 0.1113(2) -0.0429(3) 0.075(4) Uani 1 1 d DU
H4CA H 0.1960 0.1223 -0.0566 0.090 Uiso 1 1 calc R
N3C N 0.1910(2) 0.1192(2) -0.0196(2) 0.077(4) Uani 1 1 d DU
C5C C 0.1894(3) 0.1450(2) -0.0134(3) 0.088(4) Uani 1 1 d DU
H5CA H 0.1766 0.1464 -0.0001 0.106 Uiso 1 1 calc R
C6C C 0.2127(2) 0.1554(2) -0.0027(2) 0.092(4) Uani 1 1 d DU
C7C C 0.2353(2) 0.1486(3) -0.0111(3) 0.106(5) Uani 1 1 d DU
H7CA H 0.2363 0.1369 -0.0242 0.128 Uiso 1 1 calc R
C8C C 0.2567(3) 0.1580(4) -0.0014(4) 0.113(5) Uani 1 1 d DU
H8CA H 0.2723 0.1527 -0.0074 0.135 Uiso 1 1 calc R
C9C C 0.2551(3) 0.1752(4) 0.0171(4) 0.118(5) Uani 1 1 d DU
H9CA H 0.2697 0.1821 0.0241 0.142 Uiso 1 1 calc R
C10C C 0.2324(3) 0.1824(4) 0.0254(4) 0.118(5) Uani 1 1 d DU
H10C H 0.2313 0.1944 0.0382 0.141 Uiso 1 1 calc R
C11C C 0.2113(3) 0.1727(3) 0.0156(3) 0.104(5) Uani 1 1 d DU
H11C H 0.1956 0.1781 0.0214 0.124 Uiso 1 1 calc R
C12C C 0.1805(3) 0.1614(3) -0.0346(3) 0.110(6) Uani 1 1 d DU
H12G H 0.1650 0.1547 -0.0413 0.165 Uiso 1 1 calc R
H12H H 0.1930 0.1618 -0.0477 0.165 Uiso 1 1 calc R
H12I H 0.1776 0.1782 -0.0285 0.165 Uiso 1 1 calc R
C13C C 0.2047(3) 0.0781(3) -0.0906(3) 0.125(4) Uani 1 1 d DU
H13D H 0.1902 0.0884 -0.0950 0.150 Uiso 1 1 calc R
H13E H 0.2044 0.0632 -0.1012 0.150 Uiso 1 1 calc R
C14C C 0.2278(3) 0.0926(3) -0.0961(3) 0.143(5) Uani 1 1 d DU
C16C C 0.2498(3) 0.0861(3) -0.0864(3) 0.130(5) Uani 1 1 d DU
H16C H 0.2502 0.0727 -0.0751 0.156 Uiso 1 1 calc R
C14D C 0.2712(3) 0.0978(4) -0.0916(4) 0.141(5) Uani 1 1 d DU
C15D C 0.2692(4) 0.1175(4) -0.1077(5) 0.175(5) Uani 1 1 d DU
H15C H 0.2837 0.1244 -0.1147 0.210 Uiso 1 1 calc R
C16D C 0.2465(4) 0.1275(4) -0.1137(5) 0.192(6) Uani 1 1 d DU
C15C C 0.2256(4) 0.1128(3) -0.1112(4) 0.178(5) Uani 1 1 d DU
H15D H 0.2106 0.1166 -0.1196 0.214 Uiso 1 1 calc R
C17C C 0.2450(5) 0.1494(5) -0.1307(6) 0.243(10) Uani 1 1 d DU
H17D H 0.2276 0.1529 -0.1345 0.364 Uiso 1 1 calc R
H17E H 0.2539 0.1458 -0.1461 0.364 Uiso 1 1 calc R
H17F H 0.2525 0.1639 -0.1226 0.364 Uiso 1 1 calc R
N1D N 0.3016(3) 0.0255(2) -0.0722(3) 0.087(4) Uani 1 1 d DU
C1D C 0.3014(2) 0.0456(3) -0.0864(3) 0.085(4) Uani 1 1 d DU
N2D N 0.2977(3) 0.0654(2) -0.0713(3) 0.104(4) Uani 1 1 d DU
C2D C 0.2948(4) 0.0580(3) -0.0482(3) 0.096(4) Uani 1 1 d DU
H2DA H 0.2912 0.0680 -0.0342 0.115 Uiso 1 1 calc R
C3D C 0.2979(3) 0.0334(3) -0.0484(3) 0.088(4) Uani 1 1 d DU
H3DA H 0.2976 0.0230 -0.0343 0.106 Uiso 1 1 calc R
C4D C 0.3045(3) 0.0423(3) -0.1114(2) 0.081(4) Uani 1 1 d DU
H4DA H 0.3033 0.0558 -0.1227 0.098 Uiso 1 1 calc R
N3D N 0.3092(3) 0.0189(3) -0.1192(2) 0.080(4) Uani 1 1 d DU
C5D C 0.3111(3) 0.0136(3) -0.1455(2) 0.083(4) Uani 1 1 d DU
H5DA H 0.3243 0.0008 -0.1474 0.099 Uiso 1 1 calc R
C6D C 0.2876(2) 0.0025(2) -0.1557(2) 0.088(4) Uani 1 1 d DU
C7D C 0.2890(3) -0.0163(3) -0.1725(3) 0.104(5) Uani 1 1 d DU
H7DA H 0.3046 -0.0226 -0.1776 0.125 Uiso 1 1 calc R
C8D C 0.2676(3) -0.0260(4) -0.1818(4) 0.116(5) Uani 1 1 d DU
H8DA H 0.2682 -0.0392 -0.1933 0.140 Uiso 1 1 calc R
C9D C 0.2452(3) -0.0166(4) -0.1746(4) 0.119(5) Uani 1 1 d DU
H9DA H 0.2305 -0.0230 -0.1819 0.142 Uiso 1 1 calc R
C10D C 0.2433(3) 0.0017(4) -0.1570(3) 0.108(5) Uani 1 1 d DU
H10D H 0.2278 0.0073 -0.1511 0.129 Uiso 1 1 calc R
C11D C 0.2650(2) 0.0113(3) -0.1486(3) 0.093(4) Uani 1 1 d DU
H11D H 0.2644 0.0247 -0.1372 0.112 Uiso 1 1 calc R
C12D C 0.3189(3) 0.0355(3) -0.1609(3) 0.097(6) Uani 1 1 d DU
H12J H 0.3341 0.0426 -0.1541 0.145 Uiso 1 1 calc R
H12K H 0.3058 0.0480 -0.1608 0.145 Uiso 1 1 calc R
H12L H 0.3218 0.0301 -0.1780 0.145 Uiso 1 1 calc R
C13D C 0.2953(3) 0.0911(3) -0.0801(4) 0.122(4) Uani 1 1 d DU
H13F H 0.3085 0.0942 -0.0924 0.146 Uiso 1 1 calc R
H13G H 0.2982 0.1023 -0.0659 0.146 Uiso 1 1 calc R
N1E N 0.3116(2) 0.0241(2) 0.0608(2) 0.061(3) Uani 1 1 d DU
C1E C 0.3342(3) 0.0259(2) 0.0506(2) 0.066(3) Uani 1 1 d DU
N2E N 0.3322(2) 0.0399(2) 0.0298(2) 0.071(3) Uani 1 1 d DU
C2E C 0.3091(3) 0.0451(3) 0.0259(3) 0.071(4) Uani 1 1 d DU
H2EA H 0.3026 0.0529 0.0116 0.085 Uiso 1 1 calc R
C3E C 0.2963(3) 0.0377(3) 0.0455(3) 0.073(4) Uani 1 1 d DU
H3EA H 0.2793 0.0411 0.0484 0.087 Uiso 1 1 calc R
C4E C 0.3527(3) 0.0145(3) 0.0630(3) 0.077(4) Uani 1 1 d DU
H4EA H 0.3694 0.0155 0.0577 0.093 Uiso 1 1 calc R
N3E N 0.3458(2) 0.0017(2) 0.0833(2) 0.072(3) Uani 1 1 d DU
C5E C 0.3632(3) -0.0139(2) 0.0962(3) 0.087(4) Uani 1 1 d DU
H5EA H 0.3586 -0.0137 0.1141 0.104 Uiso 1 1 calc R
C6E C 0.3616(2) -0.0406(2) 0.0874(3) 0.095(4) Uani 1 1 d DU
C7E C 0.3611(3) -0.0595(2) 0.1041(3) 0.105(5) Uani 1 1 d DU
H7EA H 0.3624 -0.0560 0.1213 0.126 Uiso 1 1 calc R
C8E C 0.3588(4) -0.0833(3) 0.0962(4) 0.118(5) Uani 1 1 d DU
H8EA H 0.3570 -0.0963 0.1080 0.142 Uiso 1 1 calc R
C9E C 0.3592(4) -0.0887(3) 0.0718(4) 0.116(5) Uani 1 1 d DU
H9EA H 0.3593 -0.1054 0.0664 0.140 Uiso 1 1 calc R
C10E C 0.3593(4) -0.0699(3) 0.0551(3) 0.114(5) Uani 1 1 d DU
H10E H 0.3577 -0.0735 0.0379 0.137 Uiso 1 1 calc R
C11E C 0.3616(4) -0.0461(3) 0.0627(3) 0.101(4) Uani 1 1 d DU
H11E H 0.3632 -0.0332 0.0509 0.121 Uiso 1 1 calc R
C12E C 0.3899(2) -0.0054(3) 0.0944(4) 0.086(5) Uani 1 1 d DU
H12M H 0.3911 0.0118 0.1002 0.129 Uiso 1 1 calc R
H12N H 0.3954 -0.0064 0.0772 0.129 Uiso 1 1 calc R
H12O H 0.4003 -0.0159 0.1048 0.129 Uiso 1 1 calc R
C13E C 0.3532(2) 0.0445(2) 0.0134(3) 0.080(4) Uani 1 1 d DU
H13H H 0.3648 0.0546 0.0224 0.096 Uiso 1 1 d R
H13I H 0.3477 0.0538 -0.0007 0.096 Uiso 1 1 d R
C14E C 0.3674(3) 0.0214(2) 0.0060(3) 0.089(4) Uani 0.50 1 d PDU
C16E C 0.3551(3) 0.0000 0.0000 0.085(5) Uani 1 2 d SDU
H16E H 0.3378 -0.0013 0.0038 0.101 Uiso 0.50 1 d PR
C14F C 0.3670(3) -0.0208(3) -0.0077(7) 0.096(6) Uani 0.50 1 d PDU
C15F C 0.3919(3) -0.0198(4) -0.0064(8) 0.111(6) Uani 0.50 1 d PDU
H15E H 0.4006 -0.0337 -0.0133 0.134 Uiso 0.50 1 d PRD
C16F C 0.4046(3) 0.0018(4) -0.0043(8) 0.121(5) Uani 0.50 1 d PDU
C15E C 0.3926(3) 0.0217(4) 0.0056(5) 0.108(5) Uani 0.50 1 d PDU
H15F H 0.4015 0.0369 0.0083 0.130 Uiso 0.50 1 d PR
C17E C 0.4319(4) 0.0000 0.0000 0.140(7) Uani 1 2 d SDU
H17G H 0.4383 -0.0146 -0.0079 0.210 Uiso 0.50 1 d PR
H17H H 0.4401 0.0144 -0.0066 0.210 Uiso 0.50 1 d PR
H17I H 0.4349 -0.0010 0.0175 0.210 Uiso 0.50 1 d PR
N1G N 0.1890(2) 0.0610(2) 0.0250(2) 0.069(3) Uani 1 1 d DU
C1G C 0.1663(3) 0.0516(2) 0.0268(2) 0.072(3) Uani 1 1 d DU
N2G N 0.1680(2) 0.0306(2) 0.0402(2) 0.081(3) Uani 1 1 d DU
C2G C 0.1909(2) 0.0256(3) 0.0455(3) 0.070(4) Uani 1 1 d DU
H2GA H 0.1968 0.0112 0.0536 0.084 Uiso 1 1 calc R
C3G C 0.2044(3) 0.0445(3) 0.0375(3) 0.072(4) Uani 1 1 d DU
H3GA H 0.2217 0.0464 0.0398 0.086 Uiso 1 1 calc R
C4G C 0.1476(2) 0.0632(3) 0.0146(3) 0.069(4) Uani 1 1 d DU
H4GA H 0.1311 0.0572 0.0151 0.083 Uiso 1 1 calc R
N3G N 0.1538(2) 0.0835(2) 0.0016(2) 0.065(3) Uani 1 1 d DU
C5G C 0.1364(2) 0.0955(3) -0.0148(2) 0.076(4) Uani 1 1 d DU
H5GA H 0.1415 0.1132 -0.0149 0.091 Uiso 1 1 calc R
C6G C 0.1385(2) 0.0876(3) -0.0411(2) 0.091(4) Uani 1 1 d DU
C7G C 0.1395(3) 0.1048(3) -0.0596(3) 0.102(4) Uani 1 1 d DU
H7GA H 0.1387 0.1219 -0.0556 0.123 Uiso 1 1 calc R
C8G C 0.1416(4) 0.0978(3) -0.0835(3) 0.116(5) Uani 1 1 d DU
H8GA H 0.1429 0.1100 -0.0961 0.139 Uiso 1 1 calc R
C9G C 0.1419(4) 0.0736(4) -0.0896(3) 0.114(5) Uani 1 1 d DU
H9GA H 0.1432 0.0687 -0.1065 0.137 Uiso 1 1 calc R
C10G C 0.1403(4) 0.0562(3) -0.0713(3) 0.111(5) Uani 1 1 d DU
H10F H 0.1397 0.0391 -0.0755 0.133 Uiso 1 1 calc R
C11G C 0.1396(4) 0.0631(3) -0.0472(3) 0.097(4) Uani 1 1 d DU
H11F H 0.1398 0.0509 -0.0345 0.116 Uiso 1 1 calc R
C12G C 0.1100(2) 0.0959(4) -0.0062(3) 0.094(6) Uani 1 1 d DU
H12P H 0.1094 0.1014 0.0111 0.140 Uiso 1 1 calc R
H12Q H 0.1029 0.0793 -0.0075 0.140 Uiso 1 1 calc R
H12R H 0.1004 0.1074 -0.0165 0.140 Uiso 1 1 calc R
C13G C 0.1465(2) 0.0147(3) 0.0438(2) 0.092(4) Uani 1 1 d DU
H13J H 0.1349 0.0236 0.0539 0.111 Uiso 1 1 d R
H13K H 0.1519 0.0006 0.0531 0.111 Uiso 1 1 d R
C14G C 0.1331(3) 0.0066(3) 0.0211(2) 0.104(5) Uani 0.50 1 d PDU
C16G C 0.1454(4) 0.0000 0.0000 0.105(5) Uani 1 2 d SDU
H16G H 0.1630 0.0021 -0.0008 0.126 Uiso 0.50 1 d PR
C14H C 0.1330(3) -0.0076(7) -0.0207(3) 0.112(6) Uani 0.50 1 d PDU
C15H C 0.1080(3) -0.0106(8) -0.0196(5) 0.124(6) Uani 0.50 1 d PDU
H15G H 0.0995 -0.0183 -0.0332 0.148 Uiso 0.50 1 d PR
C16H C 0.0956(3) -0.0029(10) 0.0010(5) 0.131(6) Uani 0.50 1 d PDU
C15G C 0.1080(3) 0.0062(5) 0.0211(4) 0.119(6) Uani 0.50 1 d PDU
H15H H 0.0991 0.0099 0.0360 0.143 Uiso 0.50 1 d PR
C17G C 0.0681(3) 0.0000 0.0000 0.148(7) Uani 1 2 d SDU
H17J H 0.0620 0.0051 0.0159 0.222 Uiso 0.50 1 d PR
H17K H 0.0643 0.0125 -0.0120 0.222 Uiso 0.50 1 d PR
H17L H 0.0603 -0.0153 -0.0047 0.222 Uiso 0.50 1 d PR
Fe1 Fe 0.19067(4) 0.09073(5) 0.00498(5) 0.0659(8) Uani 1 1 d .
Fe2 Fe 0.30947(5) 0.00492(5) 0.09093(5) 0.0671(8) Uani 1 1 d .
Cl1B Cl 0.38136(10) 0.00708(10) 0.82360(10) 0.0892(17) Uiso 1 1 d DU
O1B O 0.40609(19) -0.0003(2) 0.8214(2) 0.113(5) Uiso 1 1 d DU
O2B O 0.3663(2) -0.0127(2) 0.8188(3) 0.132(6) Uiso 1 1 d DU
O3B O 0.3779(3) 0.0138(3) 0.8484(2) 0.194(8) Uiso 1 1 d DU
O4B O 0.3772(3) 0.0260(2) 0.8083(3) 0.145(6) Uiso 1 1 d DU
Cl1C Cl 0.17624(10) 0.99253(10) 0.11835(10) 0.0950(17) Uiso 1 1 d DU
O1C O 0.1792(3) 0.9995(3) 0.0939(2) 0.132(5) Uiso 1 1 d DU
O2C O 0.1819(2) 1.0117(2) 0.1340(2) 0.120(5) Uiso 1 1 d DU
O3C O 0.1903(3) 0.9723(2) 0.1229(3) 0.155(6) Uiso 1 1 d DU
O4C O 0.1513(2) 0.9866(3) 0.1220(3) 0.184(8) Uiso 1 1 d DU
Cl1D Cl 0.44396(17) 0.05604(17) 0.05604(17) 0.182(6) Uiso 1 3 d SDU
O1D O 0.4274(3) 0.0407(2) 0.0674(3) 0.165(7) Uiso 1 1 d DU
O2D O 0.4590(2) 0.0410(2) 0.0410(2) 0.210(13) Uiso 1 3 d SDU
Cl1E Cl 0.05681(18) 0.05681(18) 0.05681(18) 0.193(7) Uiso 1 3 d SDU
O1E O 0.0675(4) 0.0413(2) 0.0738(3) 0.187(8) Uiso 1 1 d DU
O2E O 0.0417(2) 0.0417(2) 0.0417(2) 0.271(16) Uiso 1 3 d SDU
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'
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'
Cl Cl 0.1484 0.1585 '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'
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
C1A N1A C3A 107.6(11) . .
C1A N1A Fe1 113.8(8) . .
C3A N1A Fe1 137.9(10) . .
N1A C1A C4A 116.5(10) . .
N1A C1A N2A 107.2(11) . .
C4A C1A N2A 136.3(13) . .
C2A N2A C1A 109.4(12) . .
C2A N2A C13A 129.4(12) . .
C1A N2A C13A 121.1(12) . .
N2A C2A C3A 107.7(13) . .
N2A C2A H2AA 126.1 . .
C3A C2A H2AA 126.1 . .
C2A C3A N1A 108.0(13) . .
C2A C3A H3AA 126.0 . .
N1A C3A H3AA 126.0 . .
N3A C4A C1A 115.9(10) . .
N3A C4A H4AA 122.1 . .
C1A C4A H4AA 122.1 . .
C4A N3A C5A 119.1(10) . .
C4A N3A Fe1 113.8(8) . .
C5A N3A Fe1 126.8(8) . .
N3A C5A C12A 112.6(10) . .
N3A C5A C6A 111.0(9) . .
C12A C5A C6A 111.0(9) . .
N3A C5A H5AA 107.3 . .
C12A C5A H5AA 107.3 . .
C6A C5A H5AA 107.3 . .
C11A C6A C7A 118.4(11) . .
C11A C6A C5A 121.1(10) . .
C7A C6A C5A 120.5(9) . .
C8A C7A C6A 122.3(12) . .
C8A C7A H7AA 118.9 . .
C6A C7A H7AA 118.9 . .
C7A C8A C9A 118.4(13) . .
C7A C8A H8AA 120.8 . .
C9A C8A H8AA 120.8 . .
C10A C9A C8A 120.0(13) . .
C10A C9A H9AA 120.0 . .
C8A C9A H9AA 120.0 . .
C9A C10A C11A 120.7(13) . .
C9A C10A H10A 119.7 . .
C11A C10A H10A 119.7 . .
C6A C11A C10A 119.8(12) . .
C6A C11A H11A 120.1 . .
C10A C11A H11A 120.1 . .
C5A C12A H12A 109.5 . .
C5A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C5A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
N2A C13A C14A 121.1(11) . .
N2A C13A H13A 107.0 . .
C14A C13A H13A 107.0 . .
N2A C13A H13L 107.0 . .
C14A C13A H13L 107.0 . .
H13A C13A H13L 106.8 . .
C16A C14A C15A 118.3(12) . .
C16A C14A C13A 123.9(11) . .
C15A C14A C13A 117.8(11) . .
C14A C16A C14B 120.3(13) . .
C14A C16A H16A 119.9 . .
C14B C16A H16A 119.9 . .
C16A C14B C15B 120.3(14) . .
C16A C14B C13B 120.7(11) . .
C15B C14B C13B 115.4(11) . .
C16B C15B C14B 118.4(14) . .
C16B C15B H15A 120.8 . .
C14B C15B H15A 120.8 . .
C15B C16B C15A 120.7(14) . .
C15B C16B C17A 118.8(12) . .
C15A C16B C17A 118.6(12) . .
C16B C15A C14A 120.4(14) . .
C16B C15A H15B 119.8 . .
C14A C15A H15B 119.8 . .
C16B C17A H17A 109.5 . .
C16B C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C16B C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C3B N1B C1B 107.8(11) . .
C3B N1B Fe2 139.3(11) . .
C1B N1B Fe2 112.7(8) . .
N1B C3B C2B 108.2(13) . .
N1B C3B H3BA 125.9 . .
C2B C3B H3BA 125.9 . .
N2B C2B C3B 107.7(13) . .
N2B C2B H2BA 126.1 . .
C3B C2B H2BA 126.1 . .
C2B N2B C1B 109.0(12) . .
C2B N2B C13B 125.6(12) . .
C1B N2B C13B 125.4(11) . .
N2B C1B N1B 107.3(11) . .
N2B C1B C4B 135.8(13) . .
N1B C1B C4B 116.9(10) . .
N3B C4B C1B 117.0(11) . .
N3B C4B H4BA 121.5 . .
C1B C4B H4BA 121.5 . .
C4B N3B C5B 120.6(11) . .
C4B N3B Fe2 112.0(8) . .
C5B N3B Fe2 126.6(9) . .
N3B C5B C6B 112.9(9) . .
N3B C5B C12B 113.8(10) . .
C6B C5B C12B 112.0(9) . .
N3B C5B H5BA 105.8 . .
C6B C5B H5BA 105.8 . .
C12B C5B H5BA 105.8 . .
C11B C6B C7B 120.3(11) . .
C11B C6B C5B 120.3(10) . .
C7B C6B C5B 119.4(9) . .
C8B C7B C6B 119.5(12) . .
C8B C7B H7BA 120.2 . .
C6B C7B H7BA 120.2 . .
C7B C8B C9B 120.9(13) . .
C7B C8B H8BA 119.5 . .
C9B C8B H8BA 119.5 . .
C8B C9B C10B 119.6(13) . .
C8B C9B H9BA 120.2 . .
C10B C9B H9BA 120.2 . .
C11B C10B C9B 119.7(13) . .
C11B C10B H10B 120.2 . .
C9B C10B H10B 120.2 . .
C10B C11B C6B 119.9(12) . .
C10B C11B H11B 120.0 . .
C6B C11B H11B 120.0 . .
C5B C12B H12D 109.5 . .
C5B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C5B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
N2B C13B C14B 116.0(12) . .
N2B C13B H13B 108.3 . .
C14B C13B H13B 108.3 . .
N2B C13B H13C 108.3 . .
C14B C13B H13C 108.3 . .
H13B C13B H13C 107.4 . .
C1C N1C C3C 107.0(12) . .
C1C N1C Fe1 114.6(9) . .
C3C N1C Fe1 138.3(11) . .
N1C C1C N2C 106.3(11) . .
N1C C1C C4C 117.1(10) . .
N2C C1C C4C 136.6(13) . .
C2C N2C C1C 111.3(13) . .
C2C N2C C13C 124.6(12) . .
C1C N2C C13C 124.0(12) . .
N2C C2C C3C 106.0(14) . .
N2C C2C H2CA 127.0 . .
C3C C2C H2CA 127.0 . .
C2C C3C N1C 109.4(13) . .
C2C C3C H3CA 125.3 . .
N1C C3C H3CA 125.3 . .
N3C C4C C1C 115.9(11) . .
N3C C4C H4CA 122.0 . .
C1C C4C H4CA 122.0 . .
C4C N3C C5C 122.4(11) . .
C4C N3C Fe1 111.8(8) . .
C5C N3C Fe1 125.4(10) . .
N3C C5C C6C 114.1(10) . .
N3C C5C C12C 113.8(11) . .
C6C C5C C12C 109.8(10) . .
N3C C5C H5CA 106.2 . .
C6C C5C H5CA 106.2 . .
C12C C5C H5CA 106.2 . .
C7C C6C C11C 118.7(12) . .
C7C C6C C5C 121.9(10) . .
C11C C6C C5C 119.4(11) . .
C6C C7C C8C 122.3(14) . .
C6C C7C H7CA 118.9 . .
C8C C7C H7CA 118.9 . .
C7C C8C C9C 118.7(14) . .
C7C C8C H8CA 120.6 . .
C9C C8C H8CA 120.6 . .
C10C C9C C8C 119.2(14) . .
C10C C9C H9CA 120.4 . .
C8C C9C H9CA 120.4 . .
C9C C10C C11C 121.3(15) . .
C9C C10C H10C 119.3 . .
C11C C10C H10C 119.3 . .
C6C C11C C10C 119.8(14) . .
C6C C11C H11C 120.1 . .
C10C C11C H11C 120.1 . .
C5C C12C H12G 109.5 . .
C5C C12C H12H 109.5 . .
H12G C12C H12H 109.5 . .
C5C C12C H12I 109.5 . .
H12G C12C H12I 109.5 . .
H12H C12C H12I 109.5 . .
N2C C13C C14C 113.8(11) . .
N2C C13C H13D 108.8 . .
C14C C13C H13D 108.8 . .
N2C C13C H13E 108.8 . .
C14C C13C H13E 108.8 . .
H13D C13C H13E 107.7 . .
C16C C14C C15C 121.1(13) . .
C16C C14C C13C 121.4(11) . .
C15C C14C C13C 117.4(11) . .
C14C C16C C14D 123.7(14) . .
C14C C16C H16C 118.2 . .
C14D C16C H16C 118.2 . .
C16C C14D C15D 115.1(13) . .
C16C C14D C13D 123.4(11) . .
C15D C14D C13D 121.4(12) . .
C16D C15D C14D 121.5(15) . .
C16D C15D H15C 119.2 . .
C14D C15D H15C 119.2 . .
C15D C16D C15C 118.5(15) . .
C15D C16D C17C 120.1(13) . .
C15C C16D C17C 117.7(13) . .
C14C C15C C16D 116.3(14) . .
C14C C15C H15D 121.8 . .
C16D C15C H15D 121.8 . .
C16D C17C H17D 109.5 . .
C16D C17C H17E 109.5 . .
H17D C17C H17E 109.5 . .
C16D C17C H17F 109.5 . .
H17D C17C H17F 109.5 . .
H17E C17C H17F 109.5 . .
C1D N1D C3D 106.6(12) . .
C1D N1D Fe2 112.7(9) . 4
C3D N1D Fe2 140.5(11) . 4
N1D C1D N2D 107.3(11) . .
N1D C1D C4D 117.6(10) . .
N2D C1D C4D 135.2(13) . .
C2D N2D C1D 110.1(13) . .
C2D N2D C13D 125.7(12) . .
C1D N2D C13D 124.0(12) . .
N2D C2D C3D 106.2(13) . .
N2D C2D H2DA 126.9 . .
C3D C2D H2DA 126.9 . .
C2D C3D N1D 109.7(13) . .
C2D C3D H3DA 125.2 . .
N1D C3D H3DA 125.2 . .
N3D C4D C1D 116.5(11) . .
N3D C4D H4DA 121.7 . .
C1D C4D H4DA 121.7 . .
C4D N3D C5D 119.9(11) . .
C4D N3D Fe2 111.4(8) . 4
C5D N3D Fe2 128.4(10) . 4
N3D C5D C12D 114.1(11) . .
N3D C5D C6D 112.3(10) . .
C12D C5D C6D 110.1(10) . .
N3D C5D H5DA 106.7 . .
C12D C5D H5DA 106.7 . .
C6D C5D H5DA 106.7 . .
C11D C6D C7D 119.7(12) . .
C11D C6D C5D 120.8(10) . .
C7D C6D C5D 119.5(11) . .
C8D C7D C6D 118.8(13) . .
C8D C7D H7DA 120.6 . .
C6D C7D H7DA 120.6 . .
C7D C8D C9D 120.3(14) . .
C7D C8D H8DA 119.9 . .
C9D C8D H8DA 119.9 . .
C8D C9D C10D 121.8(14) . .
C8D C9D H9DA 119.1 . .
C10D C9D H9DA 119.1 . .
C11D C10D C9D 116.3(14) . .
C11D C10D H10D 121.8 . .
C9D C10D H10D 121.8 . .
C10D C11D C6D 123.0(13) . .
C10D C11D H11D 118.5 . .
C6D C11D H11D 118.5 . .
C5D C12D H12J 109.5 . .
C5D C12D H12K 109.5 . .
H12J C12D H12K 109.5 . .
C5D C12D H12L 109.5 . .
H12J C12D H12L 109.5 . .
H12K C12D H12L 109.5 . .
N2D C13D C14D 116.2(11) . .
N2D C13D H13F 108.2 . .
C14D C13D H13F 108.2 . .
N2D C13D H13G 108.2 . .
C14D C13D H13G 108.2 . .
H13F C13D H13G 107.4 . .
C1E N1E C3E 105.2(10) . .
C1E N1E Fe2 116.0(8) . .
C3E N1E Fe2 138.8(10) . .
N1E C1E C4E 115.9(9) . .
N1E C1E N2E 107.8(10) . .
C4E C1E N2E 136.3(13) . .
C2E N2E C1E 109.5(12) . .
C2E N2E C13E 127.7(11) . .
C1E N2E C13E 122.3(11) . .
N2E C2E C3E 107.8(12) . .
N2E C2E H2EA 126.1 . .
C3E C2E H2EA 126.1 . .
C2E C3E N1E 109.0(12) . .
C2E C3E H3EA 125.5 . .
N1E C3E H3EA 125.5 . .
C1E C4E N3E 115.7(11) . .
C1E C4E H4EA 122.1 . .
N3E C4E H4EA 122.1 . .
C4E N3E C5E 120.9(11) . .
C4E N3E Fe2 112.9(8) . .
C5E N3E Fe2 126.0(9) . .
N3E C5E C12E 114.3(10) . .
N3E C5E C6E 111.5(9) . .
C12E C5E C6E 109.1(9) . .
N3E C5E H5EA 107.2 . .
C12E C5E H5EA 107.2 . .
C6E C5E H5EA 107.2 . .
C7E C6E C11E 119.1(12) . .
C7E C6E C5E 120.3(11) . .
C11E C6E C5E 120.6(10) . .
C6E C7E C8E 120.1(13) . .
C6E C7E H7EA 119.9 . .
C8E C7E H7EA 119.9 . .
C9E C8E C7E 120.3(15) . .
C9E C8E H8EA 119.9 . .
C7E C8E H8EA 119.9 . .
C8E C9E C10E 119.4(14) . .
C8E C9E H9EA 120.3 . .
C10E C9E H9EA 120.3 . .
C11E C10E C9E 120.4(14) . .
C11E C10E H10E 119.8 . .
C9E C10E H10E 119.8 . .
C10E C11E C6E 120.1(14) . .
C10E C11E H11E 119.9 . .
C6E C11E H11E 119.9 . .
C5E C12E H12M 109.5 . .
C5E C12E H12N 109.5 . .
H12M C12E H12N 109.5 . .
C5E C12E H12O 109.5 . .
H12M C12E H12O 109.5 . .
H12N C12E H12O 109.5 . .
N2E C13E C14F 111.1(14) . 4
N2E C13E C14E 114.2(9) . .
C14F C13E C14E 3.8(17) 4 .
N2E C13E H13H 107.1 . .
C14F C13E H13H 105.5 4 .
C14E C13E H13H 106.0 . .
N2E C13E H13I 109.2 . .
C14F C13E H13I 116.0 4 .
C14E C13E H13I 112.5 . .
H13H C13E H13I 107.6 . .
C14F C14E C15F 101(10) 4 4
C14F C14E C15E 104(10) 4 .
C15F C14E C15E 5(2) 4 .
C14F C14E C16E 81(10) 4 .
C15F C14E C16E 115.6(13) 4 .
C15E C14E C16E 119.4(14) . .
C14F C14E C13E 85(10) 4 .
C15F C14E C13E 123.6(13) 4 .
C15E C14E C13E 119.9(12) . .
C16E C14E C13E 120.7(10) . .
C14F C16E C14F 123.6(17) . 4
C14F C16E C14E 122.6(14) . .
C14F C16E C14E 4.2(19) 4 .
C14F C16E C14E 4.2(19) . 4
C14F C16E C14E 122.6(14) 4 4
C14E C16E C14E 122.0(16) . 4
C14F C16E H16E 117.8 . .
C14F C16E H16E 117.0 4 .
C14E C16E H16E 118.8 . .
C14E C16E H16E 117.5 4 .
C14E C14F C15F 75(10) 4 .
C14E C14F C16E 95(10) 4 .
C15F C14F C16E 114.9(14) . .
C14E C14F C15E 72(10) 4 4
C15F C14F C15E 5(2) . 4
C16E C14F C15E 118.3(14) . 4
C14E C14F C13E 91(10) 4 4
C15F C14F C13E 122.4(12) . 4
C16E C14F C13E 122.0(12) . 4
C15E C14F C13E 118.4(13) 4 4
C15E C15F C16F 109(10) 4 4
C15E C15F C14E 104(10) 4 4
C16F C15F C14E 124(2) 4 4
C15E C15F C14F 107(10) 4 .
C16F C15F C14F 125(2) 4 .
C14E C15F C14F 4(2) 4 .
C15E C15F C16F 124(10) 4 .
C16F C15F C16F 22(4) 4 .
C14E C15F C16F 124.1(16) 4 .
C14F C15F C16F 123.0(16) . .
C15E C15F H15E 46.2 4 .
C16F C15F H15E 119.5 4 .
C14E C15F H15E 116.1 4 .
C14F C15F H15E 115.7 . .
C16F C15F H15E 117.3 . .
C16F C16F C15F 83(5) 4 4
C16F C16F C15F 75(3) 4 .
C15F C16F C15F 114(2) 4 .
C16F C16F C15E 87(4) 4 .
C15F C16F C15E 5(2) 4 .
C15F C16F C15E 118.0(16) . .
C16F C16F C15E 73(4) 4 4
C15F C16F C15E 116(2) 4 4
C15F C16F C15E 4.0(18) . 4
C15E C16F C15E 120(2) . 4
C16F C16F C17E 80.3(16) 4 .
C15F C16F C17E 119(2) 4 .
C15F C16F C17E 117.1(14) . .
C15E C16F C17E 117.3(15) . .
C15E C16F C17E 113.5(17) 4 .
C15F C15E C14E 71(10) 4 .
C15F C15E C16F 67(10) 4 .
C14E C15E C16F 118.1(15) . .
C15F C15E C14F 68(9) 4 4
C14E C15E C14F 4.0(19) . 4
C16F C15E C14F 118.5(15) . 4
C15F C15E C16F 52(10) 4 4
C14E C15E C16F 116.4(17) . 4
C16F C15E C16F 21(3) . 4
C14F C15E C16F 115.2(19) 4 4
C15F C15E H15F 147.8 4 .
C14E C15E H15F 120.3 . .
C16F C15E H15F 119.8 . .
C14F C15E H15F 120.8 4 .
C16F C15E H15F 122.8 4 .
C16F C17E C16F 19(3) 4 .
C16F C17E H17G 111.6 4 .
C16F C17E H17G 109.6 . .
C16F C17E H17H 124.1 4 .
C16F C17E H17H 109.9 . .
H17G C17E H17H 109.5 . .
C16F C17E H17I 90.5 4 .
C16F C17E H17I 108.9 . .
H17G C17E H17I 109.5 . .
H17H C17E H17I 109.5 . .
C1G N1G C3G 105.8(11) . .
C1G N1G Fe1 113.6(8) . .
C3G N1G Fe1 140.4(10) . .
N1G C1G N2G 107.3(11) . .
N1G C1G C4G 118.2(10) . .
N2G C1G C4G 134.4(13) . .
C2G N2G C1G 111.2(12) . .
C2G N2G C13G 127.4(12) . .
C1G N2G C13G 120.7(11) . .
N2G C2G C3G 106.9(13) . .
N2G C2G H2GA 126.5 . .
C3G C2G H2GA 126.5 . .
C2G C3G N1G 108.6(12) . .
C2G C3G H3GA 125.7 . .
N1G C3G H3GA 125.7 . .
N3G C4G C1G 116.5(11) . .
N3G C4G H4GA 121.8 . .
C1G C4G H4GA 121.8 . .
C4G N3G C5G 121.4(10) . .
C4G N3G Fe1 110.6(8) . .
C5G N3G Fe1 127.4(9) . .
N3G C5G C6G 114.0(9) . .
N3G C5G C12G 115.9(10) . .
C6G C5G C12G 112.1(9) . .
N3G C5G H5GA 104.4 . .
C6G C5G H5GA 104.4 . .
C12G C5G H5GA 104.4 . .
C7G C6G C11G 119.1(12) . .
C7G C6G C5G 120.4(11) . .
C11G C6G C5G 120.5(10) . .
C8G C7G C6G 120.7(14) . .
C8G C7G H7GA 119.7 . .
C6G C7G H7GA 119.7 . .
C7G C8G C9G 120.5(15) . .
C7G C8G H8GA 119.7 . .
C9G C8G H8GA 119.7 . .
C8G C9G C10G 119.1(14) . .
C8G C9G H9GA 120.4 . .
C10G C9G H9GA 120.4 . .
C11G C10G C9G 120.5(15) . .
C11G C10G H10F 119.7 . .
C9G C10G H10F 119.7 . .
C10G C11G C6G 119.8(13) . .
C10G C11G H11F 120.1 . .
C6G C11G H11F 120.1 . .
C5G C12G H12P 109.5 . .
C5G C12G H12Q 109.5 . .
H12P C12G H12Q 109.5 . .
C5G C12G H12R 109.5 . .
H12P C12G H12R 109.5 . .
H12Q C12G H12R 109.5 . .
N2G C13G C14G 116.9(9) . .
N2G C13G C14H 115.5(16) . 4
C14G C13G C14H 2.4(19) . 4
N2G C13G H13J 107.7 . .
C14G C13G H13J 107.3 . .
C14H C13G H13J 106.4 4 .
N2G C13G H13K 107.1 . .
C14G C13G H13K 110.1 . .
C14H C13G H13K 112.4 4 .
H13J C13G H13K 107.5 . .
C14H C14G C15G 86(10) 4 .
C14H C14G C16G 87(10) 4 .
C15G C14G C16G 118.5(14) . .
C14H C14G C15H 75(10) 4 4
C15G C14G C15H 11(3) . 4
C16G C14G C15H 118.0(14) . 4
C14H C14G C13G 95(10) 4 .
C15G C14G C13G 119.5(11) . .
C16G C14G C13G 122.0(10) . .
C15H C14G C13G 118.7(13) 4 .
C14H C16G C14H 121.1(17) 4 .
C14H C16G C14G 121.5(14) 4 4
C14H C16G C14G 3(2) . 4
C14H C16G C14G 3(2) 4 .
C14H C16G C14G 121.5(14) . .
C14G C16G C14G 122.0(16) 4 .
C14H C16G H16G 119.1 4 .
C14H C16G H16G 119.3 . .
C14G C16G H16G 118.4 4 .
C14G C16G H16G 119.0 . .
C14G C14H C15G 92(10) 4 4
C14G C14H C15H 103(10) 4 .
C15G C14H C15H 11(3) 4 .
C14G C14H C16G 90(10) 4 .
C15G C14H C16G 119.1(14) 4 .
C15H C14H C16G 119.3(15) . .
C14G C14H C13G 83(10) 4 4
C15G C14H C13G 119.2(13) 4 4
C15H C14H C13G 119.2(11) . 4
C16G C14H C13G 121.3(11) . 4
C15G C15H C14H 83(4) 4 .
C15G C15H C16H 88(6) 4 .
C14H C15H C16H 118.8(16) . .
C15G C15H C14G 80(4) 4 4
C14H C15H C14G 2(2) . 4
C16H C15H C14G 118.8(16) . 4
C15G C15H C16H 74(6) 4 4
C14H C15H C16H 116(2) . 4
C16H C15H C16H 13(5) . 4
C14G C15H C16H 115(2) 4 4
C15G C15H H15G 100.0 4 .
C14H C15H H15G 119.7 . .
C16H C15H H15G 121.5 . .
C14G C15H H15G 119.7 4 .
C16H C15H H15G 122.8 4 .
C16H C16H C15G 86(5) 4 .
C16H C16H C15H 91(6) 4 .
C15G C16H C15H 121.4(14) . .
C16H C16H C15G 80(6) 4 4
C15G C16H C15G 120(2) . 4
C15H C16H C15G 11(3) . 4
C16H C16H C15H 76(6) 4 4
C15G C16H C15H 10(2) . 4
C15H C16H C15H 121(2) . 4
C15G C16H C15H 117(2) 4 4
C16H C16H C17G 84(2) 4 .
C15G C16H C17G 118.6(12) . .
C15H C16H C17G 119.2(12) . .
C15G C16H C17G 117.6(19) 4 .
C15H C16H C17G 116.3(19) 4 .
C15H C15G C14H 86(5) 4 4
C15H C15G C14G 89(4) 4 .
C14H C15G C14G 3(2) 4 .
C15H C15G C16H 95(6) 4 .
C14H C15G C16H 119.8(16) 4 .
C14G C15G C16H 119.9(15) . .
C15H C15G C16H 82(6) 4 4
C14H C15G C16H 118(2) 4 4
C14G C15G C16H 119.2(19) . 4
C16H C15G C16H 14(5) . 4
C15H C15G H15H 93.4 4 .
C14H C15G H15H 120.0 4 .
C14G C15G H15H 119.5 . .
C16H C15G H15H 120.0 . .
C16H C15G H15H 120.9 4 .
C16H C17G C16H 13(4) . 4
C16H C17G H17J 109.6 . .
C16H C17G H17J 110.0 4 .
C16H C17G H17K 107.8 . .
C16H C17G H17K 96.4 4 .
H17J C17G H17K 109.5 . .
C16H C17G H17L 111.0 . .
C16H C17G H17L 121.0 4 .
H17J C17G H17L 109.4 . .
H17K C17G H17L 109.5 . .
N1G Fe1 N1C 93.2(6) . .
N1G Fe1 N1A 91.6(5) . .
N1C Fe1 N1A 95.2(6) . .
N1G Fe1 N3A 91.3(5) . .
N1C Fe1 N3A 173.1(5) . .
N1A Fe1 N3A 79.4(5) . .
N1G Fe1 N3C 172.7(5) . .
N1C Fe1 N3C 80.5(6) . .
N1A Fe1 N3C 92.5(5) . .
N3A Fe1 N3C 95.3(5) . .
N1G Fe1 N3G 81.1(5) . .
N1C Fe1 N3G 91.7(5) . .
N1A Fe1 N3G 170.3(5) . .
N3A Fe1 N3G 94.2(5) . .
N3C Fe1 N3G 95.3(5) . .
N1E Fe2 N1B 91.3(5) . .
N1E Fe2 N1D 91.6(5) . 4
N1B Fe2 N1D 93.3(6) . 4
N1E Fe2 N3D 171.8(5) . 4
N1B Fe2 N3D 93.7(5) . 4
N1D Fe2 N3D 81.6(6) 4 4
N1E Fe2 N3B 92.6(5) . .
N1B Fe2 N3B 81.1(5) . .
N1D Fe2 N3B 173.0(6) 4 .
N3D Fe2 N3B 94.5(5) 4 .
N1E Fe2 N3E 79.3(6) . .
N1B Fe2 N3E 169.5(5) . .
N1D Fe2 N3E 91.8(6) 4 .
N3D Fe2 N3E 96.1(5) 4 .
N3B Fe2 N3E 94.5(5) . .
O4B Cl1B O2B 112.3(8) . .
O4B Cl1B O1B 109.1(8) . .
O2B Cl1B O1B 109.4(8) . .
O4B Cl1B O3B 111.7(9) . .
O2B Cl1B O3B 107.7(8) . .
O1B Cl1B O3B 106.4(8) . .
O3C Cl1C O2C 111.7(8) . .
O3C Cl1C O1C 109.3(8) . .
O2C Cl1C O1C 110.9(8) . .
O3C Cl1C O4C 109.2(8) . .
O2C Cl1C O4C 107.5(8) . .
O1C Cl1C O4C 108.1(8) . .
O1D Cl1D O1D 112.2(7) . 43
O1D Cl1D O1D 112.2(7) . 34
O1D Cl1D O1D 112.2(7) 43 34
O1D Cl1D O2D 106.6(7) . .
O1D Cl1D O2D 106.6(7) 43 .
O1D Cl1D O2D 106.6(7) 34 .
O1E Cl1E O1E 112.6(7) 9 .
O1E Cl1E O1E 112.6(7) 9 5
O1E Cl1E O1E 112.6(7) . 5
O1E Cl1E O2E 106.1(8) 9 .
O1E Cl1E O2E 106.1(8) . .
O1E Cl1E O2E 106.1(8) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C1A 1.333(13) .
N1A C3A 1.359(13) .
N1A Fe1 1.982(12) .
C1A C4A 1.357(14) .
C1A N2A 1.359(13) .
N2A C2A 1.309(13) .
N2A C13A 1.415(13) .
C2A C3A 1.347(14) .
C2A H2AA 0.9500 .
C3A H3AA 0.9500 .
C4A N3A 1.331(13) .
C4A H4AA 0.9500 .
N3A C5A 1.462(12) .
N3A Fe1 1.991(12) .
C5A C12A 1.503(13) .
C5A C6A 1.505(12) .
C5A H5AA 1.0000 .
C6A C11A 1.361(11) .
C6A C7A 1.369(11) .
C7A C8A 1.360(11) .
C7A H7AA 0.9500 .
C8A C9A 1.372(12) .
C8A H8AA 0.9500 .
C9A C10A 1.354(12) .
C9A H9AA 0.9500 .
C10A C11A 1.379(12) .
C10A H10A 0.9500 .
C11A H11A 0.9500 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A C14A 1.486(13) .
C13A H13A 0.9900 .
C13A H13L 0.9900 .
C14A C16A 1.352(12) .
C14A C15A 1.386(12) .
C16A C14B 1.366(12) .
C16A H16A 0.9500 .
C14B C15B 1.380(12) .
C14B C13B 1.488(13) .
C15B C16B 1.347(12) .
C15B H15A 0.9500 .
C16B C15A 1.367(12) .
C16B C17A 1.517(15) .
C15A H15B 0.9500 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
N1B C3B 1.336(13) .
N1B C1B 1.344(13) .
N1B Fe2 1.974(11) .
C3B C2B 1.342(14) .
C3B H3BA 0.9500 .
C2B N2B 1.320(13) .
C2B H2BA 0.9500 .
N2B C1B 1.340(13) .
N2B C13B 1.451(14) .
C1B C4B 1.363(14) .
C4B N3B 1.338(13) .
C4B H4BA 0.9500 .
N3B C5B 1.439(11) .
N3B Fe2 1.999(13) .
C5B C6B 1.488(12) .
C5B C12B 1.514(13) .
C5B H5BA 1.0000 .
C6B C11B 1.370(11) .
C6B C7B 1.370(11) .
C7B C8B 1.355(11) .
C7B H7BA 0.9500 .
C8B C9B 1.365(12) .
C8B H8BA 0.9500 .
C9B C10B 1.379(12) .
C9B H9BA 0.9500 .
C10B C11B 1.365(12) .
C10B H10B 0.9500 .
C11B H11B 0.9500 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B H13B 0.9900 .
C13B H13C 0.9900 .
N1C C1C 1.339(13) .
N1C C3C 1.362(13) .
N1C Fe1 1.948(13) .
C1C N2C 1.349(13) .
C1C C4C 1.372(14) .
N2C C2C 1.311(13) .
N2C C13C 1.468(14) .
C2C C3C 1.336(14) .
C2C H2CA 0.9500 .
C3C H3CA 0.9500 .
C4C N3C 1.351(13) .
C4C H4CA 0.9500 .
N3C C5C 1.440(12) .
N3C Fe1 2.033(13) .
C5C C6C 1.492(13) .
C5C C12C 1.527(14) .
C5C H5CA 1.0000 .
C6C C7C 1.354(12) .
C6C C11C 1.363(12) .
C7C C8C 1.367(12) .
C7C H7CA 0.9500 .
C8C C9C 1.371(12) .
C8C H8CA 0.9500 .
C9C C10C 1.361(12) .
C9C H9CA 0.9500 .
C10C C11C 1.365(12) .
C10C H10C 0.9500 .
C11C H11C 0.9500 .
C12C H12G 0.9800 .
C12C H12H 0.9800 .
C12C H12I 0.9800 .
C13C C14C 1.504(14) .
C13C H13D 0.9900 .
C13C H13E 0.9900 .
C14C C16C 1.344(12) .
C14C C15C 1.371(12) .
C16C C14D 1.349(12) .
C16C H16C 0.9500 .
C14D C15D 1.381(12) .
C14D C13D 1.485(14) .
C15D C16D 1.377(12) .
C15D H15C 0.9500 .
C16D C15C 1.385(12) .
C16D C17C 1.502(15) .
C15C H15D 0.9500 .
C17C H17D 0.9800 .
C17C H17E 0.9800 .
C17C H17F 0.9800 .
N1D C1D 1.329(13) .
N1D C3D 1.369(13) .
N1D Fe2 1.977(14) 4
C1D N2D 1.364(13) .
C1D C4D 1.375(14) .
N2D C2D 1.319(13) .
N2D C13D 1.475(14) .
C2D C3D 1.338(14) .
C2D H2DA 0.9500 .
C3D H3DA 0.9500 .
C4D N3D 1.359(13) .
C4D H4DA 0.9500 .
N3D C5D 1.450(12) .
N3D Fe2 2.000(13) 4
C5D C12D 1.507(13) .
C5D C6D 1.510(13) .
C5D H5DA 1.0000 .
C6D C11D 1.364(12) .
C6D C7D 1.367(12) .
C7D C8D 1.366(12) .
C7D H7DA 0.9500 .
C8D C9D 1.368(12) .
C8D H8DA 0.9500 .
C9D C10D 1.375(12) .
C9D H9DA 0.9500 .
C10D C11D 1.359(12) .
C10D H10D 0.9500 .
C11D H11D 0.9500 .
C12D H12J 0.9800 .
C12D H12K 0.9800 .
C12D H12L 0.9800 .
C13D H13F 0.9900 .
C13D H13G 0.9900 .
N1E C1E 1.343(13) .
N1E C3E 1.381(13) .
N1E Fe2 1.936(11) .
C1E C4E 1.348(14) .
C1E N2E 1.358(13) .
N2E C2E 1.296(13) .
N2E C13E 1.463(13) .
C2E C3E 1.327(14) .
C2E H2EA 0.9500 .
C3E H3EA 0.9500 .
C4E N3E 1.352(13) .
C4E H4EA 0.9500 .
N3E C5E 1.443(12) .
N3E Fe2 2.015(12) .
C5E C12E 1.515(13) .
C5E C6E 1.522(12) .
C5E H5EA 1.0000 .
C6E C7E 1.360(11) .
C6E C11E 1.367(12) .
C7E C8E 1.365(12) .
C7E H7EA 0.9500 .
C8E C9E 1.351(12) .
C8E H8EA 0.9500 .
C9E C10E 1.359(12) .
C9E H9EA 0.9500 .
C10E C11E 1.355(12) .
C10E H10E 0.9500 .
C11E H11E 0.9500 .
C12E H12M 0.9800 .
C12E H12N 0.9800 .
C12E H12O 0.9800 .
C13E C14F 1.512(14) 4
C13E C14E 1.517(13) .
C13E H13H 0.9601 .
C13E H13I 0.9596 .
C14E C14F 0.10(5) 4
C14E C15F 1.331(19) 4
C14E C15E 1.365(12) .
C14E C16E 1.373(12) .
C16E C14F 1.361(12) .
C16E C14F 1.361(12) 4
C16E C14E 1.373(12) 4
C16E H16E 0.9602 .
C14F C14E 0.10(5) 4
C14F C15F 1.353(12) .
C14F C15E 1.39(2) 4
C14F C13E 1.511(14) 4
C15F C15E 0.12(5) 4
C15F C16F 1.32(3) 4
C15F C14E 1.331(19) 4
C15F C16F 1.357(13) .
C15F H15E 0.9601 .
C16F C16F 0.50(8) 4
C16F C15F 1.32(3) 4
C16F C15E 1.366(13) .
C16F C15E 1.43(3) 4
C16F C17E 1.497(16) .
C15E C15F 0.12(5) 4
C15E C14F 1.39(2) 4
C15E C16F 1.43(3) 4
C15E H15F 0.9602 .
C17E C16F 1.497(16) 4
C17E H17G 0.9600 .
C17E H17H 0.9602 .
C17E H17I 0.9601 .
N1G C1G 1.330(13) .
N1G C3G 1.395(13) .
N1G Fe1 1.940(13) .
C1G N2G 1.349(13) .
C1G C4G 1.359(14) .
N2G C2G 1.296(13) .
N2G C13G 1.461(13) .
C2G C3G 1.330(14) .
C2G H2GA 0.9500 .
C3G H3GA 0.9500 .
C4G N3G 1.347(13) .
C4G H4GA 0.9500 .
N3G C5G 1.448(12) .
N3G Fe1 2.037(11) .
C5G C6G 1.489(12) .
C5G C12G 1.500(13) .
C5G H5GA 1.0000 .
C6G C7G 1.366(11) .
C6G C11G 1.367(12) .
C7G C8G 1.350(12) .
C7G H7GA 0.9500 .
C8G C9G 1.354(12) .
C8G H8GA 0.9500 .
C9G C10G 1.370(12) .
C9G H9GA 0.9500 .
C10G C11G 1.358(12) .
C10G H10F 0.9500 .
C11G H11F 0.9500 .
C12G H12P 0.9800 .
C12G H12Q 0.9800 .
C12G H12R 0.9800 .
C13G C14G 1.486(13) .
C13G C14H 1.497(14) 4
C13G H13J 0.9599 .
C13G H13K 0.9600 .
C14G C14H 0.06(5) 4
C14G C15G 1.361(12) .
C14G C16G 1.369(12) .
C14G C15H 1.381(19) 4
C16G C14H 1.368(12) 4
C16G C14H 1.368(12) .
C16G C14G 1.369(12) 4
C16G H16G 0.9601 .
C14H C14G 0.06(5) 4
C14H C15G 1.35(2) 4
C14H C15H 1.363(12) .
C14H C13G 1.497(14) 4
C15H C15G 0.25(6) 4
C15H C16H 1.366(12) .
C15H C14G 1.381(19) 4
C15H C16H 1.41(3) 4
C15H H15G 0.9599 .
C16H C16H 0.33(11) 4
C16H C15G 1.364(12) .
C16H C15G 1.38(3) 4
C16H C15H 1.41(3) 4
C16H C17G 1.498(15) .
C15G C15H 0.25(6) 4
C15G C14H 1.35(2) 4
C15G C16H 1.38(3) 4
C15G H15H 0.9602 .
C17G C16H 1.498(15) 4
C17G H17J 0.9599 .
C17G H17K 0.9599 .
C17G H17L 0.9601 .
Fe2 N1D 1.977(14) 4
Fe2 N3D 2.000(13) 4
Cl1B O4B 1.333(10) .
Cl1B O2B 1.368(10) .
Cl1B O1B 1.399(10) .
Cl1B O3B 1.400(11) .
Cl1C O3C 1.355(10) .
Cl1C O2C 1.373(10) .
Cl1C O1C 1.385(10) .
Cl1C O4C 1.400(11) .
Cl1D O1D 1.365(9) .
Cl1D O1D 1.365(9) 43
Cl1D O1D 1.366(9) 34
Cl1D O2D 1.409(14) .
Cl1E O1E 1.368(9) 9
Cl1E O1E 1.368(9) .
Cl1E O1E 1.368(9) 5
Cl1E O2E 1.415(14) .
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 0.000 0.000 0.000 735 141 ' '
2 0.000 0.250 0.000 93 33 ' '
3 0.000 0.500 0.000 733 133 ' '
4 0.000 0.750 0.000 93 32 ' '
5 0.250 0.000 0.000 93 33 ' '
6 0.250 0.500 0.000 93 33 ' '
7 0.189 0.206 -0.001 57090 12948 ' '
8 0.500 0.000 0.000 733 133 ' '
9 0.500 0.500 0.000 735 141 ' '
10 0.500 0.250 0.000 93 32 ' '
11 0.500 0.750 0.000 93 33 ' '
12 0.750 0.000 0.000 93 33 ' '
13 0.750 0.500 0.000 93 33 ' '
14 0.000 0.000 0.250 93 34 ' '
15 0.000 0.500 0.250 93 32 ' '
16 0.500 0.000 0.250 93 32 ' '
17 0.500 0.500 0.250 93 34 ' '
18 0.000 0.500 0.500 735 141 ' '
19 0.000 1.000 0.500 733 133 ' '
20 0.500 1.000 0.500 735 141 ' '
21 0.500 0.500 0.500 733 133 ' '
22 0.000 0.750 0.500 93 33 ' '
23 0.250 0.500 0.500 93 33 ' '
24 0.250 1.000 0.500 93 33 ' '
25 0.500 0.750 0.500 93 32 ' '
26 0.500 0.250 0.500 93 33 ' '
27 0.750 0.000 0.500 93 33 ' '
28 0.750 0.500 0.500 93 33 ' '
29 1.000 0.250 0.500 93 32 ' '
30 0.000 0.000 0.750 93 32 ' '
31 0.000 0.500 0.750 93 34 ' '
32 0.500 0.000 0.750 93 34 ' '
33 0.500 0.500 0.750 93 32 ' '
