#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008167.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_7008167
loop_
_publ_author_name
'Ghiladi, Morten'
'Larsen, Frank B.'
'McKenzie, Christine J.'
'Sotofte, Inger'
'Tuchagues, Jean-Pierre'
_publ_section_title
;
 2:2 Fe(III):ligand and "adamantane core" 4:2 Fe(III):ligand (hydr)oxo
 complexes of an acyclic ditopic ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1687
_journal_page_last               1692
_journal_paper_doi               10.1039/b418430k
_journal_year                    2005
_chemical_formula_moiety
;
C72 H82 Fe4 N12 O4, 4(Cl O4), 2(C3 H6 O)
;
_chemical_formula_sum            'C78 H94 Cl4 Fe2 N12 O22'
_chemical_formula_weight         1805.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.180(3)
_cell_length_b                   10.722(2)
_cell_length_c                   25.921(5)
_cell_measurement_reflns_used    no
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      0.79
_cell_volume                     4201.3(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'X-Seed (L- J- Barbour)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL/PC (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Siemens SMART CCD Platform'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.1249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26554
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.79
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       Block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         17186
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_obs          0.0700
_refine_ls_shift/esd_max         0.143
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+2.7429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1555
_refine_ls_wR_factor_obs         0.1283
_reflns_number_observed          11651
_reflns_number_total             17248
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b418430k.txt
_cod_data_source_block           fe76
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.7429P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.7429P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4201.1(14)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7008167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.40841(5) 0.19697(7) 0.22030(3) 0.0154(2) Uani 1 d . .
Fe2 Fe 0.56698(5) 0.35685(7) 0.26700(3) 0.0156(2) Uani 1 d . .
O1 O 0.5368(2) 0.1861(4) 0.24864(14) 0.0155(9) Uani 1 d . .
H1 H 0.5735(2) 0.1143(4) 0.25211(14) 0.019 Uiso 1 calc R .
O2 O 0.4388(2) 0.3684(4) 0.23938(14) 0.0166(9) Uani 1 d . .
H2 H 0.4020(2) 0.4402(4) 0.23638(14) 0.020 Uiso 1 calc R .
O3 O 0.2924(2) 0.2277(4) 0.1914(2) 0.0176(9) Uani 1 d . .
C1 C 0.2512(4) 0.1645(5) 0.1512(2) 0.0155(13) Uani 1 d . .
C2 C 0.2550(4) 0.0330(6) 0.1504(2) 0.0168(13) Uani 1 d . .
C3 C 0.2970(4) -0.0371(6) 0.1964(2) 0.0190(13) Uani 1 d . .
H31 H 0.2918(4) -0.1276(6) 0.1891(2) 0.023 Uiso 1 calc R .
H32 H 0.2636(4) -0.0192(6) 0.2266(2) 0.023 Uiso 1 calc R .
N1 N 0.3933(3) -0.0065(5) 0.2106(2) 0.0164(11) Uani 1 d . .
C4 C 0.2047(4) 0.2282(5) 0.1106(2) 0.0144(13) Uani 1 d . .
C5 C 0.1631(4) 0.1616(6) 0.0693(2) 0.0184(13) Uani 1 d . .
H5 H 0.1319(4) 0.2059(6) 0.0416(2) 0.022 Uiso 1 calc R .
C6 C 0.1658(4) 0.0315(6) 0.0673(2) 0.0172(13) Uani 1 d . .
C7 C 0.2130(4) -0.0301(6) 0.1081(2) 0.0175(13) Uani 1 d . .
H7 H 0.2169(4) -0.1184(6) 0.1071(2) 0.021 Uiso 1 calc R .
C8 C 0.1227(4) -0.0399(6) 0.0198(2) 0.0186(13) Uani 1 d . .
C9 C 0.1950(4) -0.0674(7) -0.0158(2) 0.033(2) Uani 1 d . .
H91 H 0.2452(4) -0.1076(7) 0.0041(2) 0.039 Uiso 1 calc R .
H92 H 0.2146(4) 0.0108(7) -0.0306(2) 0.039 Uiso 1 calc R .
H93 H 0.1716(4) -0.1230(7) -0.0438(2) 0.039 Uiso 1 calc R .
C10 C 0.0823(5) -0.1625(7) 0.0361(3) 0.033(2) Uani 1 d . .
H101 H 0.0494(5) -0.2012(7) 0.0060(3) 0.039 Uiso 1 calc R .
H102 H 0.0421(5) -0.1461(7) 0.0628(3) 0.039 Uiso 1 calc R .
H103 H 0.1295(5) -0.2188(7) 0.0499(3) 0.039 Uiso 1 calc R .
C11 C 0.0492(4) 0.0367(6) -0.0102(3) 0.032(2) Uani 1 d . .
H111 H 0.0757(4) 0.1053(6) -0.0283(3) 0.039 Uiso 1 calc R .
H112 H 0.0095(4) 0.0706(6) 0.0141(3) 0.039 Uiso 1 calc R .
H113 H 0.0155(4) -0.0171(6) -0.0354(3) 0.039 Uiso 1 calc R .
C12 C 0.2004(4) 0.3682(6) 0.1105(2) 0.0190(13) Uani 1 d . .
H121 H 0.1934(4) 0.3981(6) 0.0742(2) 0.023 Uiso 1 calc R .
H122 H 0.2568(4) 0.4017(6) 0.1270(2) 0.023 Uiso 1 calc R .
N13 N 0.1241(3) 0.4188(4) 0.1391(2) 0.0180(11) Uani 1 d . .
H13 H 0.0727(3) 0.3803(4) 0.1248(2) 0.022 Uiso 1 calc R .
C14 C 0.1129(4) 0.5552(5) 0.1304(2) 0.0220(14) Uani 1 d . .
H141 H 0.1195(4) 0.5751(5) 0.0937(2) 0.026 Uiso 1 calc R .
H142 H 0.1591(4) 0.6011(5) 0.1521(2) 0.026 Uiso 1 calc R .
C15 C 0.0223(4) 0.5956(6) 0.1440(2) 0.0216(14) Uani 1 d . .
N16 N -0.0394(3) 0.5049(5) 0.1411(2) 0.0241(12) Uani 1 d . .
C17 C -0.1218(4) 0.5363(7) 0.1506(3) 0.029(2) Uani 1 d . .
H17 H -0.1656(4) 0.4728(7) 0.1493(3) 0.034 Uiso 1 calc R .
C18 C -0.1461(4) 0.6564(7) 0.1620(2) 0.033(2) Uani 1 d . .
H18 H -0.2055(4) 0.6756(7) 0.1679(2) 0.039 Uiso 1 calc R .
C19 C -0.0821(5) 0.7475(7) 0.1648(3) 0.037(2) Uani 1 d . .
H19 H -0.0970(5) 0.8311(7) 0.1724(3) 0.044 Uiso 1 calc R .
C20 C 0.0044(4) 0.7173(6) 0.1564(2) 0.028(2) Uani 1 d . .
H20 H 0.0498(4) 0.7786(6) 0.1592(2) 0.034 Uiso 1 calc R .
C21 C 0.1333(4) 0.3888(6) 0.1953(2) 0.0178(14) Uani 1 d . .
H211 H 0.1030(4) 0.4536(6) 0.2144(2) 0.021 Uiso 1 calc R .
H212 H 0.1967(4) 0.3893(6) 0.2083(2) 0.021 Uiso 1 calc R .
C22 C 0.0944(4) 0.2634(6) 0.2057(2) 0.0207(14) Uani 1 d . .
N23 N 0.0354(3) 0.2178(5) 0.1692(2) 0.0238(12) Uani 1 d . .
C24 C 0.0007(5) 0.1057(7) 0.1776(3) 0.038(2) Uani 1 d . .
H24 H -0.0412(5) 0.0722(7) 0.1519(3) 0.045 Uiso 1 calc R .
C25 C 0.0225(5) 0.0362(7) 0.2217(3) 0.040(2) Uani 1 d . .
H25 H -0.0029(5) -0.0437(7) 0.2259(3) 0.048 Uiso 1 calc R .
C26 C 0.0822(5) 0.0861(7) 0.2594(3) 0.038(2) Uani 1 d . .
H26 H 0.0972(5) 0.0414(7) 0.2906(3) 0.046 Uiso 1 calc R .
C27 C 0.1203(4) 0.2012(6) 0.2518(2) 0.0234(14) Uani 1 d . .
H27 H 0.1626(4) 0.2363(6) 0.2769(2) 0.028 Uiso 1 calc R .
C28 C 0.4208(4) -0.0627(6) 0.2624(2) 0.0191(14) Uani 1 d . .
H281 H 0.4862(4) -0.0645(6) 0.2682(2) 0.023 Uiso 1 calc R .
H282 H 0.3989(4) -0.1495(6) 0.2635(2) 0.023 Uiso 1 calc R .
C29 C 0.3839(4) 0.0127(5) 0.3039(2) 0.0176(13) Uani 1 d . .
C30 C 0.3666(4) -0.0380(7) 0.3516(2) 0.0267(15) Uani 1 d . .
H30 H 0.3769(4) -0.1239(7) 0.3588(2) 0.032 Uiso 1 calc R .
C31 C 0.3346(5) 0.0392(7) 0.3876(3) 0.036(2) Uani 1 d . .
H311 H 0.3240(5) 0.0072(7) 0.4207(3) 0.043 Uiso 1 calc R .
C32 C 0.3178(4) 0.1626(6) 0.3763(3) 0.029(2) Uani 1 d . .
H321 H 0.2930(4) 0.2150(6) 0.4007(3) 0.035 Uiso 1 calc R .
C33 C 0.3376(4) 0.2101(7) 0.3287(2) 0.0237(14) Uani 1 d . .
H33 H 0.3282(4) 0.2959(7) 0.3210(2) 0.028 Uiso 1 calc R .
N2 N 0.3701(3) 0.1341(5) 0.2933(2) 0.0182(11) Uani 1 d . .
C34 C 0.4486(4) -0.0500(6) 0.1706(2) 0.0200(13) Uani 1 d . .
H341 H 0.4231(4) -0.1277(6) 0.1549(2) 0.024 Uiso 1 calc R .
H342 H 0.5086(4) -0.0694(6) 0.1868(2) 0.024 Uiso 1 calc R .
C35 C 0.4550(4) 0.0460(6) 0.1290(2) 0.0206(14) Uani 1 d . .
C36 C 0.4736(4) 0.0170(7) 0.0789(3) 0.028(2) Uani 1 d . .
H36 H 0.4817(4) -0.0673(7) 0.0691(3) 0.034 Uiso 1 calc R .
C37 C 0.4802(4) 0.1125(7) 0.0433(2) 0.028(2) Uani 1 d . .
H37 H 0.4936(4) 0.0944(7) 0.0090(2) 0.033 Uiso 1 calc R .
C38 C 0.4673(4) 0.2334(6) 0.0583(2) 0.026(2) Uani 1 d . .
H38 H 0.4710(4) 0.2997(6) 0.0343(2) 0.031 Uiso 1 calc R .
C39 C 0.4487(4) 0.2582(6) 0.1086(2) 0.0213(14) Uani 1 d . .
H39 H 0.4388(4) 0.3419(6) 0.1186(2) 0.026 Uiso 1 calc R .
N3 N 0.4446(3) 0.1659(4) 0.1437(2) 0.0149(11) Uani 1 d . .
O4 O 0.6846(3) 0.3217(4) 0.2942(2) 0.0183(10) Uani 1 d . .
C40 C 0.7243(4) 0.3831(6) 0.3351(2) 0.0191(14) Uani 1 d . .
C41 C 0.7263(4) 0.5128(6) 0.3368(2) 0.0185(14) Uani 1 d . .
C42 C 0.6830(4) 0.5869(6) 0.2918(2) 0.0203(14) Uani 1 d . .
H421 H 0.6896(4) 0.6769(6) 0.2998(2) 0.024 Uiso 1 calc R .
H422 H 0.7144(4) 0.5698(6) 0.2607(2) 0.024 Uiso 1 calc R .
N4 N 0.5863(3) 0.5582(5) 0.2795(2) 0.0170(11) Uani 1 d . .
C43 C 0.7644(4) 0.3140(6) 0.3779(2) 0.0198(14) Uani 1 d . .
C44 C 0.8089(4) 0.3773(6) 0.4188(2) 0.0221(14) Uani 1 d . .
H44 H 0.8351(4) 0.3305(6) 0.4473(2) 0.027 Uiso 1 calc R .
C45 C 0.8169(4) 0.5071(6) 0.4199(2) 0.0203(14) Uani 1 d . .
C46 C 0.7719(4) 0.5730(6) 0.3787(2) 0.0209(14) Uani 1 d . .
H46 H 0.7725(4) 0.6616(6) 0.3794(2) 0.025 Uiso 1 calc R .
C47 C 0.8666(4) 0.5741(6) 0.4662(2) 0.0208(14) Uani 1 d . .
C48 C 0.8053(5) 0.5802(8) 0.5101(3) 0.042(2) Uani 1 d . .
H481 H 0.7503(5) 0.6228(8) 0.4977(3) 0.050 Uiso 1 calc R .
H482 H 0.8347(5) 0.6262(8) 0.5395(3) 0.050 Uiso 1 calc R .
H483 H 0.7918(5) 0.4954(8) 0.5211(3) 0.050 Uiso 1 calc R .
C49 C 0.8935(6) 0.7067(8) 0.4526(3) 0.054(2) Uani 1 d . .
H491 H 0.8403(6) 0.7565(8) 0.4432(3) 0.065 Uiso 1 calc R .
H492 H 0.9299(6) 0.7041(8) 0.4233(3) 0.065 Uiso 1 calc R .
H493 H 0.9274(6) 0.7444(8) 0.4826(3) 0.065 Uiso 1 calc R .
C50 C 0.9508(4) 0.5039(8) 0.4841(3) 0.038(2) Uani 1 d . .
H501 H 0.9360(4) 0.4179(8) 0.4929(3) 0.046 Uiso 1 calc R .
H502 H 0.9802(4) 0.5450(8) 0.5148(3) 0.046 Uiso 1 calc R .
H503 H 0.9904(4) 0.5033(8) 0.4563(3) 0.046 Uiso 1 calc R .
C51 C 0.7575(4) 0.1744(6) 0.3784(2) 0.025(2) Uani 1 d . .
H511 H 0.7029(4) 0.1491(6) 0.3571(2) 0.030 Uiso 1 calc R .
H512 H 0.7521(4) 0.1463(6) 0.4143(2) 0.030 Uiso 1 calc R .
N52 N 0.8362(3) 0.1093(5) 0.3579(2) 0.0190(11) Uani 1 d . .
H52 H 0.8856(3) 0.1273(5) 0.3806(2) 0.023 Uiso 1 calc R .
C53 C 0.8237(4) -0.0307(6) 0.3582(3) 0.0246(14) Uani 1 d . .
H531 H 0.7791(4) -0.0558(6) 0.3298(3) 0.030 Uiso 1 calc R .
H532 H 0.8028(4) -0.0577(6) 0.3915(3) 0.030 Uiso 1 calc R .
C54 C 0.9121(4) -0.0906(6) 0.3508(2) 0.0243(14) Uani 1 d . .
C55 C 0.9241(5) -0.1756(6) 0.3126(2) 0.031(2) Uani 1 d . .
H55 H 0.8761(5) -0.2027(6) 0.2892(2) 0.038 Uiso 1 calc R .
C56 C 1.0104(5) -0.2212(7) 0.3094(3) 0.035(2) Uani 1 d . .
H56 H 1.0222(5) -0.2776(7) 0.2827(3) 0.042 Uiso 1 calc R .
C57 C 1.0765(5) -0.1840(6) 0.3449(3) 0.032(2) Uani 1 d . .
H57 H 1.1348(5) -0.2154(6) 0.3438(3) 0.039 Uiso 1 calc R .
C58 C 1.0572(4) -0.0996(7) 0.3825(3) 0.033(2) Uani 1 d . .
H58 H 1.1036(4) -0.0745(7) 0.4074(3) 0.039 Uiso 1 calc R .
N59 N 0.9770(3) -0.0516(5) 0.3856(2) 0.0264(12) Uani 1 d . .
C60 C 0.8542(4) 0.1569(6) 0.3055(2) 0.0194(14) Uani 1 d . .
H601 H 0.7981(4) 0.1830(6) 0.2860(2) 0.023 Uiso 1 calc R .
H602 H 0.8807(4) 0.0897(6) 0.2857(2) 0.023 Uiso 1 calc R .
C61 C 0.9173(4) 0.2671(6) 0.3116(3) 0.0224(15) Uani 1 d . .
N62 N 0.9755(3) 0.2615(5) 0.3532(2) 0.0270(13) Uani 1 d . .
C63 C 1.0336(4) 0.3560(7) 0.3594(3) 0.034(2) Uani 1 d . .
H63 H 1.0764(4) 0.3540(7) 0.3886(3) 0.041 Uiso 1 calc R .
C64 C 1.0345(4) 0.4568(7) 0.3256(3) 0.036(2) Uani 1 d . .
H64 H 1.0764(4) 0.5223(7) 0.3312(3) 0.043 Uiso 1 calc R .
C65 C 0.9723(5) 0.4574(7) 0.2837(3) 0.037(2) Uani 1 d . .
H65 H 0.9704(5) 0.5248(7) 0.2598(3) 0.045 Uiso 1 calc R .
C66 C 0.9127(4) 0.3611(7) 0.2761(3) 0.029(2) Uani 1 d . .
H66 H 0.8697(4) 0.3603(7) 0.2471(3) 0.035 Uiso 1 calc R .
C67 C 0.5334(4) 0.6006(6) 0.3218(2) 0.0216(14) Uani 1 d . .
H671 H 0.4722(4) 0.6197(6) 0.3075(2) 0.026 Uiso 1 calc R .
H672 H 0.5597(4) 0.6775(6) 0.3377(2) 0.026 Uiso 1 calc R .
C68 C 0.5320(4) 0.4992(6) 0.3626(2) 0.0186(13) Uani 1 d . .
N5 N 0.5342(3) 0.3810(4) 0.3446(2) 0.0173(11) Uani 1 d . .
C69 C 0.5254(4) 0.5255(7) 0.4143(3) 0.028(2) Uani 1 d . .
H69 H 0.5239(4) 0.6093(7) 0.4261(3) 0.034 Uiso 1 calc R .
C70 C 0.5209(5) 0.4272(7) 0.4484(3) 0.034(2) Uani 1 d . .
H70 H 0.5157(5) 0.4426(7) 0.4841(3) 0.041 Uiso 1 calc R .
C71 C 0.5240(4) 0.3082(7) 0.4305(3) 0.027(2) Uani 1 d . .
H71 H 0.5212(4) 0.2399(7) 0.4537(3) 0.032 Uiso 1 calc R .
C72 C 0.5311(4) 0.2870(6) 0.3788(2) 0.0214(14) Uani 1 d . .
H72 H 0.5339(4) 0.2035(6) 0.3669(2) 0.026 Uiso 1 calc R .
C73 C 0.5556(4) 0.6192(6) 0.2290(2) 0.0199(14) Uani 1 d . .
H731 H 0.4902(4) 0.6212(6) 0.2246(2) 0.024 Uiso 1 calc R .
H732 H 0.5775(4) 0.7062(6) 0.2288(2) 0.024 Uiso 1 calc R .
C74 C 0.5899(4) 0.5476(6) 0.1855(2) 0.0217(14) Uani 1 d . .
C75 C 0.6033(4) 0.5996(7) 0.1382(2) 0.0263(15) Uani 1 d . .
H75 H 0.5920(4) 0.6857(7) 0.1322(2) 0.032 Uiso 1 calc R .
C76 C 0.6330(4) 0.5270(7) 0.1000(3) 0.030(2) Uani 1 d . .
H76 H 0.6420(4) 0.5623(7) 0.0673(3) 0.036 Uiso 1 calc R .
C77 C 0.6500(4) 0.4013(7) 0.1094(2) 0.027(2) Uani 1 d . .
H77 H 0.6711(4) 0.3495(7) 0.0834(2) 0.032 Uiso 1 calc R .
C78 C 0.6356(4) 0.3537(6) 0.1572(2) 0.0198(13) Uani 1 d . .
H78 H 0.6483(4) 0.2683(6) 0.1643(2) 0.024 Uiso 1 calc R .
N6 N 0.6039(3) 0.4245(5) 0.1944(2) 0.0187(12) Uani 1 d . .
Cl1 Cl 0.26349(10) 0.60407(15) 0.28066(6) 0.0234(3) Uani 1 d . .
O5 O 0.1817(3) 0.6528(4) 0.2568(2) 0.0330(11) Uani 1 d . .
O6 O 0.2481(3) 0.4869(4) 0.3057(2) 0.0378(12) Uani 1 d . .
O7 O 0.3030(3) 0.6914(6) 0.3175(2) 0.053(2) Uani 1 d . .
O8 O 0.3232(3) 0.5827(5) 0.2415(2) 0.0432(14) Uani 1 d . .
Cl2 Cl 0.59178(11) 0.9070(2) 0.41509(6) 0.0276(4) Uani 1 d . .
O9 O 0.5961(4) 1.0216(5) 0.4431(2) 0.051(2) Uani 1 d . .
O10 O 0.5169(3) 0.8361(5) 0.4288(2) 0.0394(13) Uani 1 d . .
O11 O 0.5832(4) 0.9345(6) 0.3604(2) 0.062(2) Uani 1 d . .
O12 O 0.6704(4) 0.8359(6) 0.4282(3) 0.072(2) Uani 1 d . .
Cl3 Cl 0.37060(10) 0.6283(2) 0.08081(6) 0.0271(4) Uani 1 d . .
O13 O 0.3888(4) 0.5159(5) 0.0556(2) 0.053(2) Uani 1 d . .
O14 O 0.3916(17) 0.5921(35) 0.1373(9) 0.063(6) Uani 0.62(5) d P .
O14' O 0.3856(29) 0.6481(47) 0.1313(15) 0.063(6) Uani 0.38(5) d P .
O15 O 0.2796(3) 0.6590(6) 0.0704(2) 0.059(2) Uani 1 d . .
O16 O 0.4257(4) 0.7233(5) 0.0629(3) 0.067(2) Uani 1 d . .
Cl4 Cl 0.70749(10) 0.9621(2) 0.20603(6) 0.0243(4) Uani 1 d . .
O17 O 0.6646(4) 0.9899(6) 0.2519(2) 0.060(2) Uani 1 d . .
O18' O 0.6789(7) 0.8541(10) 0.1827(5) 0.110(5) Uani 0.795(12) d P .
O18 O 0.7401(26) 0.8378(35) 0.2235(19) 0.110(5) Uani 0.205(12) d P .
O19 O 0.7971(4) 0.9718(10) 0.2112(3) 0.135(4) Uani 1 d . .
O20 O 0.6754(8) 1.0528(11) 0.1699(4) 0.131(6) Uani 0.779(13) d P .
O20' O 0.6525(32) 0.9398(45) 0.1635(17) 0.131(6) Uani 0.221(13) d P .
OA O 0.8223(5) 0.1205(13) 0.5026(5) 0.082(4) Uani 0.78(2) d P .
OA' O 0.8269(21) 0.1965(51) 0.5316(16) 0.082(4) Uani 0.22(2) d P .
C1A C 0.7647(6) 0.1047(11) 0.5323(3) 0.061(3) Uani 1 d . .
C2A C 0.6958(7) 0.1945(10) 0.5451(4) 0.074(3) Uani 1 d . .
H21 H 0.6975(7) 0.2036(10) 0.5828(4) 0.088 Uiso 1 calc R .
H22 H 0.6375(7) 0.1637(10) 0.5315(4) 0.088 Uiso 1 calc R .
H23 H 0.7068(7) 0.2756(10) 0.5295(4) 0.088 Uiso 1 calc R .
C3A C 0.7547(6) -0.0249(10) 0.5516(4) 0.071(3) Uiso 1 d . .
H3A1 H 0.6964(6) -0.0574(10) 0.5387(4) 0.086 Uiso 1 calc R .
H3A2 H 0.7601(6) -0.0247(10) 0.5896(4) 0.086 Uiso 1 calc R .
H3A3 H 0.8009(6) -0.0780(10) 0.5392(4) 0.086 Uiso 1 calc R .
OB O 0.8545(5) 0.9120(9) 0.0213(4) 0.083(3) Uani 0.803(10) d P .
OB' O 0.8694(21) 0.9300(36) 0.0677(16) 0.083(3) Uani 0.197(10) d P .
C1B C 0.7893(6) 0.9469(9) 0.0433(4) 0.054(2) Uani 1 d . .
C2B C 0.7730(7) 1.0764(8) 0.0599(3) 0.065(3) Uani 1 d . .
H41 H 0.7501(7) 1.0753(8) 0.0941(3) 0.078 Uiso 1 calc R .
H42 H 0.7296(7) 1.1160(8) 0.0348(3) 0.078 Uiso 1 calc R .
H43 H 0.8285(7) 1.1236(8) 0.0619(3) 0.078 Uiso 1 calc R .
C3B C 0.7181(5) 0.8564(9) 0.0453(3) 0.054(2) Uani 1 d . .
H3B1 H 0.6659(5) 0.8854(9) 0.0236(3) 0.065 Uiso 1 calc R .
H3B2 H 0.7035(5) 0.8473(9) 0.0812(3) 0.065 Uiso 1 calc R .
H3B3 H 0.7372(5) 0.7757(9) 0.0325(3) 0.065 Uiso 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'
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
_geom_angle_publ_flag
O3 Fe1 O2 97.3(2) . . ?
O3 Fe1 O1 172.8(2) . . ?
O2 Fe1 O1 76.4(2) . . ?
O3 Fe1 N3 88.2(2) . . ?
O2 Fe1 N3 108.0(2) . . ?
O1 Fe1 N3 90.4(2) . . ?
O3 Fe1 N2 95.0(2) . . ?
O2 Fe1 N2 98.6(2) . . ?
O1 Fe1 N2 89.5(2) . . ?
N3 Fe1 N2 152.6(2) . . ?
O3 Fe1 N1 92.5(2) . . ?
O2 Fe1 N1 169.1(2) . . ?
O1 Fe1 N1 94.1(2) . . ?
N3 Fe1 N1 76.9(2) . . ?
N2 Fe1 N1 75.8(2) . . ?
O4 Fe2 O1 95.6(2) . . ?
O4 Fe2 O2 171.9(2) . . ?
O1 Fe2 O2 76.8(2) . . ?
O4 Fe2 N5 88.1(2) . . ?
O1 Fe2 N5 106.1(2) . . ?
O2 Fe2 N5 91.5(2) . . ?
O4 Fe2 N6 94.7(2) . . ?
O1 Fe2 N6 100.3(2) . . ?
O2 Fe2 N6 89.3(2) . . ?
N5 Fe2 N6 153.1(2) . . ?
O4 Fe2 N4 91.8(2) . . ?
O1 Fe2 N4 171.9(2) . . ?
O2 Fe2 N4 95.9(2) . . ?
N5 Fe2 N4 77.4(2) . . ?
N6 Fe2 N4 75.8(2) . . ?
Fe2 O1 Fe1 103.5(2) . . ?
Fe2 O1 H1 128.25(11) . . ?
Fe1 O1 H1 128.25(11) . . ?
Fe1 O2 Fe2 103.3(2) . . ?
Fe1 O2 H2 128.34(11) . . ?
Fe2 O2 H2 128.35(12) . . ?
C1 O3 Fe1 124.9(4) . . ?
O3 C1 C4 120.4(5) . . ?
O3 C1 C2 119.8(5) . . ?
C4 C1 C2 119.9(6) . . ?
C7 C2 C1 118.7(6) . . ?
C7 C2 C3 120.8(6) . . ?
C1 C2 C3 120.3(6) . . ?
C2 C3 N1 114.6(5) . . ?
C2 C3 H31 108.6(3) . . ?
N1 C3 H31 108.6(3) . . ?
C2 C3 H32 108.6(3) . . ?
N1 C3 H32 108.6(3) . . ?
H31 C3 H32 107.6 . . ?
C34 N1 C28 112.0(4) . . ?
C34 N1 C3 111.1(5) . . ?
C28 N1 C3 108.4(5) . . ?
C34 N1 Fe1 109.5(4) . . ?
C28 N1 Fe1 106.2(4) . . ?
C3 N1 Fe1 109.3(3) . . ?
C5 C4 C1 119.6(5) . . ?
C5 C4 C12 119.7(5) . . ?
C1 C4 C12 120.7(5) . . ?
C4 C5 C6 121.8(6) . . ?
C4 C5 H5 119.1(4) . . ?
C6 C5 H5 119.1(4) . . ?
C7 C6 C5 117.6(6) . . ?
C7 C6 C8 121.5(6) . . ?
C5 C6 C8 120.8(5) . . ?
C6 C7 C2 122.4(6) . . ?
C6 C7 H7 118.8(4) . . ?
C2 C7 H7 118.8(4) . . ?
C10 C8 C9 109.3(6) . . ?
C10 C8 C11 108.0(5) . . ?
C9 C8 C11 109.0(5) . . ?
C10 C8 C6 111.0(5) . . ?
C9 C8 C6 107.6(5) . . ?
C11 C8 C6 111.9(5) . . ?
C8 C9 H91 109.5(3) . . ?
C8 C9 H92 109.5(4) . . ?
H91 C9 H92 109.5 . . ?
C8 C9 H93 109.5(3) . . ?
H91 C9 H93 109.5 . . ?
H92 C9 H93 109.5 . . ?
C8 C10 H101 109.5(3) . . ?
C8 C10 H102 109.5(4) . . ?
H101 C10 H102 109.5 . . ?
C8 C10 H103 109.5(3) . . ?
H101 C10 H103 109.5 . . ?
H102 C10 H103 109.5 . . ?
C8 C11 H111 109.5(4) . . ?
C8 C11 H112 109.5(4) . . ?
H111 C11 H112 109.5 . . ?
C8 C11 H113 109.5(3) . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
C4 C12 N13 112.9(5) . . ?
C4 C12 H121 109.0(3) . . ?
N13 C12 H121 109.0(3) . . ?
C4 C12 H122 109.0(3) . . ?
N13 C12 H122 109.0(3) . . ?
H121 C12 H122 107.8 . . ?
C21 N13 C14 111.1(5) . . ?
C21 N13 C12 113.1(4) . . ?
C14 N13 C12 110.9(5) . . ?
C21 N13 H13 107.1(3) . . ?
C14 N13 H13 107.1(3) . . ?
C12 N13 H13 107.1(3) . . ?
N13 C14 C15 109.8(5) . . ?
N13 C14 H141 109.7(3) . . ?
C15 C14 H141 109.7(3) . . ?
N13 C14 H142 109.7(3) . . ?
C15 C14 H142 109.7(3) . . ?
H141 C14 H142 108.2 . . ?
N16 C15 C20 123.1(6) . . ?
N16 C15 C14 115.0(6) . . ?
C20 C15 C14 121.9(6) . . ?
C17 N16 C15 117.7(6) . . ?
N16 C17 C18 123.1(6) . . ?
N16 C17 H17 118.4(4) . . ?
C18 C17 H17 118.4(4) . . ?
C19 C18 C17 118.2(6) . . ?
C19 C18 H18 120.9(4) . . ?
C17 C18 H18 120.9(4) . . ?
C18 C19 C20 120.0(7) . . ?
C18 C19 H19 120.0(4) . . ?
C20 C19 H19 120.0(4) . . ?
C15 C20 C19 117.8(6) . . ?
C15 C20 H20 121.1(4) . . ?
C19 C20 H20 121.1(4) . . ?
N13 C21 C22 111.5(5) . . ?
N13 C21 H211 109.3(3) . . ?
C22 C21 H211 109.3(3) . . ?
N13 C21 H212 109.3(3) . . ?
C22 C21 H212 109.3(3) . . ?
H211 C21 H212 108.0 . . ?
N23 C22 C27 123.4(6) . . ?
N23 C22 C21 116.7(5) . . ?
C27 C22 C21 119.8(6) . . ?
C22 N23 C24 117.5(6) . . ?
N23 C24 C25 123.5(7) . . ?
N23 C24 H24 118.2(4) . . ?
C25 C24 H24 118.2(4) . . ?
C24 C25 C26 118.1(7) . . ?
C24 C25 H25 121.0(4) . . ?
C26 C25 H25 121.0(4) . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 H26 120.0(4) . . ?
C27 C26 H26 120.0(4) . . ?
C26 C27 C22 117.4(6) . . ?
C26 C27 H27 121.3(4) . . ?
C22 C27 H27 121.3(4) . . ?
N1 C28 C29 109.6(5) . . ?
N1 C28 H281 109.7(3) . . ?
C29 C28 H281 109.7(3) . . ?
N1 C28 H282 109.7(3) . . ?
C29 C28 H282 109.7(3) . . ?
H281 C28 H282 108.2 . . ?
N2 C29 C30 121.3(6) . . ?
N2 C29 C28 116.0(5) . . ?
C30 C29 C28 122.7(6) . . ?
C31 C30 C29 118.4(7) . . ?
C31 C30 H30 120.8(4) . . ?
C29 C30 H30 120.8(4) . . ?
C30 C31 C32 120.5(7) . . ?
C30 C31 H311 119.8(4) . . ?
C32 C31 H311 119.8(4) . . ?
C31 C32 C33 119.3(7) . . ?
C31 C32 H321 120.3(4) . . ?
C33 C32 H321 120.4(4) . . ?
N2 C33 C32 120.1(6) . . ?
N2 C33 H33 119.9(4) . . ?
C32 C33 H33 119.9(4) . . ?
C29 N2 C33 120.3(5) . . ?
C29 N2 Fe1 115.9(4) . . ?
C33 N2 Fe1 123.7(4) . . ?
N1 C34 C35 111.6(5) . . ?
N1 C34 H341 109.3(3) . . ?
C35 C34 H341 109.3(3) . . ?
N1 C34 H342 109.3(3) . . ?
C35 C34 H342 109.3(3) . . ?
H341 C34 H342 108.0 . . ?
N3 C35 C36 121.0(6) . . ?
N3 C35 C34 115.6(5) . . ?
C36 C35 C34 123.4(6) . . ?
C35 C36 C37 119.3(7) . . ?
C35 C36 H36 120.4(4) . . ?
C37 C36 H36 120.4(4) . . ?
C38 C37 C36 119.2(6) . . ?
C38 C37 H37 120.4(4) . . ?
C36 C37 H37 120.4(4) . . ?
C37 C38 C39 119.6(6) . . ?
C37 C38 H38 120.2(4) . . ?
C39 C38 H38 120.2(4) . . ?
N3 C39 C38 121.4(6) . . ?
N3 C39 H39 119.3(3) . . ?
C38 C39 H39 119.3(4) . . ?
C39 N3 C35 119.4(5) . . ?
C39 N3 Fe1 123.0(4) . . ?
C35 N3 Fe1 117.2(4) . . ?
C40 O4 Fe2 122.4(4) . . ?
O4 C40 C41 121.4(5) . . ?
O4 C40 C43 119.2(6) . . ?
C41 C40 C43 119.4(6) . . ?
C40 C41 C46 119.7(6) . . ?
C40 C41 C42 119.7(6) . . ?
C46 C41 C42 120.5(6) . . ?
N4 C42 C41 113.7(5) . . ?
N4 C42 H421 108.8(3) . . ?
C41 C42 H421 108.8(3) . . ?
N4 C42 H422 108.8(3) . . ?
C41 C42 H422 108.8(3) . . ?
H421 C42 H422 107.7 . . ?
C67 N4 C73 111.4(5) . . ?
C67 N4 C42 111.3(5) . . ?
C73 N4 C42 108.4(5) . . ?
C67 N4 Fe2 109.5(4) . . ?
C73 N4 Fe2 105.9(4) . . ?
C42 N4 Fe2 110.3(4) . . ?
C44 C43 C40 119.1(6) . . ?
C44 C43 C51 120.8(6) . . ?
C40 C43 C51 120.1(6) . . ?
C43 C44 C45 122.7(6) . . ?
C43 C44 H44 118.7(4) . . ?
C45 C44 H44 118.7(4) . . ?
C44 C45 C46 116.7(6) . . ?
C44 C45 C47 121.2(5) . . ?
C46 C45 C47 121.9(6) . . ?
C41 C46 C45 122.2(6) . . ?
C41 C46 H46 118.9(4) . . ?
C45 C46 H46 118.9(4) . . ?
C50 C47 C49 107.3(6) . . ?
C50 C47 C45 110.3(5) . . ?
C49 C47 C45 112.3(5) . . ?
C50 C47 C48 110.1(5) . . ?
C49 C47 C48 108.8(6) . . ?
C45 C47 C48 108.1(5) . . ?
C47 C48 H481 109.5(4) . . ?
C47 C48 H482 109.5(4) . . ?
H481 C48 H482 109.5 . . ?
C47 C48 H483 109.5(4) . . ?
H481 C48 H483 109.5 . . ?
H482 C48 H483 109.5 . . ?
C47 C49 H491 109.5(4) . . ?
C47 C49 H492 109.5(4) . . ?
H491 C49 H492 109.5 . . ?
C47 C49 H493 109.5(4) . . ?
H491 C49 H493 109.5 . . ?
H492 C49 H493 109.5 . . ?
C47 C50 H501 109.5(4) . . ?
C47 C50 H502 109.5(4) . . ?
H501 C50 H502 109.5 . . ?
C47 C50 H503 109.5(3) . . ?
H501 C50 H503 109.5 . . ?
H502 C50 H503 109.5 . . ?
C43 C51 N52 113.4(5) . . ?
C43 C51 H511 108.9(3) . . ?
N52 C51 H511 108.9(3) . . ?
C43 C51 H512 108.9(3) . . ?
N52 C51 H512 108.9(3) . . ?
H511 C51 H512 107.7 . . ?
C60 N52 C53 112.0(5) . . ?
C60 N52 C51 112.0(5) . . ?
C53 N52 C51 110.6(5) . . ?
C60 N52 H52 107.3(3) . . ?
C53 N52 H52 107.3(3) . . ?
C51 N52 H52 107.3(3) . . ?
N52 C53 C54 107.9(5) . . ?
N52 C53 H531 110.1(3) . . ?
C54 C53 H531 110.1(4) . . ?
N52 C53 H532 110.1(3) . . ?
C54 C53 H532 110.1(3) . . ?
H531 C53 H532 108.4 . . ?
N59 C54 C55 123.8(6) . . ?
N59 C54 C53 112.8(6) . . ?
C55 C54 C53 123.4(6) . . ?
C54 C55 C56 117.3(6) . . ?
C54 C55 H55 121.3(4) . . ?
C56 C55 H55 121.3(4) . . ?
C57 C56 C55 119.5(7) . . ?
C57 C56 H56 120.2(4) . . ?
C55 C56 H56 120.2(4) . . ?
C56 C57 C58 118.7(7) . . ?
C56 C57 H57 120.7(4) . . ?
C58 C57 H57 120.7(4) . . ?
N59 C58 C57 123.3(6) . . ?
N59 C58 H58 118.4(4) . . ?
C57 C58 H58 118.3(4) . . ?
C58 N59 C54 117.3(6) . . ?
N52 C60 C61 109.7(5) . . ?
N52 C60 H601 109.7(3) . . ?
C61 C60 H601 109.7(3) . . ?
N52 C60 H602 109.7(3) . . ?
C61 C60 H602 109.7(3) . . ?
H601 C60 H602 108.2 . . ?
N62 C61 C66 124.7(6) . . ?
N62 C61 C60 114.4(6) . . ?
C66 C61 C60 120.9(6) . . ?
C61 N62 C63 116.3(6) . . ?
N62 C63 C64 123.6(6) . . ?
N62 C63 H63 118.2(4) . . ?
C64 C63 H63 118.2(4) . . ?
C65 C64 C63 117.2(7) . . ?
C65 C64 H64 121.4(4) . . ?
C63 C64 H64 121.4(4) . . ?
C64 C65 C66 120.4(7) . . ?
C64 C65 H65 119.8(4) . . ?
C66 C65 H65 119.8(4) . . ?
C61 C66 C65 117.8(7) . . ?
C61 C66 H66 121.1(4) . . ?
C65 C66 H66 121.1(4) . . ?
N4 C67 C68 109.8(5) . . ?
N4 C67 H671 109.7(3) . . ?
C68 C67 H671 109.7(3) . . ?
N4 C67 H672 109.7(3) . . ?
C68 C67 H672 109.7(3) . . ?
H671 C67 H672 108.2 . . ?
N5 C68 C69 122.2(6) . . ?
N5 C68 C67 115.3(5) . . ?
C69 C68 C67 122.4(6) . . ?
C72 N5 C68 118.0(5) . . ?
C72 N5 Fe2 123.8(4) . . ?
C68 N5 Fe2 117.1(4) . . ?
C68 C69 C70 118.6(6) . . ?
C68 C69 H69 120.7(4) . . ?
C70 C69 H69 120.7(4) . . ?
C71 C70 C69 119.4(6) . . ?
C71 C70 H70 120.3(4) . . ?
C69 C70 H70 120.3(4) . . ?
C70 C71 C72 119.8(6) . . ?
C70 C71 H71 120.1(4) . . ?
C72 C71 H71 120.1(4) . . ?
N5 C72 C71 122.1(6) . . ?
N5 C72 H72 119.0(3) . . ?
C71 C72 H72 119.0(4) . . ?
C74 C73 N4 109.4(5) . . ?
C74 C73 H731 109.8(3) . . ?
N4 C73 H731 109.8(3) . . ?
C74 C73 H732 109.8(3) . . ?
N4 C73 H732 109.8(3) . . ?
H731 C73 H732 108.2 . . ?
N6 C74 C75 120.8(6) . . ?
N6 C74 C73 115.7(5) . . ?
C75 C74 C73 123.5(6) . . ?
C76 C75 C74 119.9(7) . . ?
C76 C75 H75 120.0(4) . . ?
C74 C75 H75 120.0(4) . . ?
C75 C76 C77 119.6(6) . . ?
C75 C76 H76 120.2(4) . . ?
C77 C76 H76 120.2(4) . . ?
C78 C77 C76 118.3(6) . . ?
C78 C77 H77 120.9(4) . . ?
C76 C77 H77 120.8(4) . . ?
N6 C78 C77 122.1(6) . . ?
N6 C78 H78 119.0(4) . . ?
C77 C78 H78 119.0(4) . . ?
C78 N6 C74 119.2(5) . . ?
C78 N6 Fe2 125.2(4) . . ?
C74 N6 Fe2 115.5(4) . . ?
O7 Cl1 O5 110.1(3) . . ?
O7 Cl1 O8 108.8(3) . . ?
O5 Cl1 O8 109.3(3) . . ?
O7 Cl1 O6 110.2(3) . . ?
O5 Cl1 O6 110.0(3) . . ?
O8 Cl1 O6 108.5(3) . . ?
O9 Cl2 O12 109.9(4) . . ?
O9 Cl2 O10 109.2(3) . . ?
O12 Cl2 O10 108.7(4) . . ?
O9 Cl2 O11 108.6(4) . . ?
O12 Cl2 O11 109.9(4) . . ?
O10 Cl2 O11 110.4(3) . . ?
O14' Cl3 O13 124.9(20) . . ?
O14' Cl3 O15 103.1(19) . . ?
O13 Cl3 O15 109.8(4) . . ?
O14' Cl3 O16 98.8(21) . . ?
O13 Cl3 O16 108.4(3) . . ?
O15 Cl3 O16 111.2(4) . . ?
O14' Cl3 O14 24.1(22) . . ?
O13 Cl3 O14 101.3(14) . . ?
O15 Cl3 O14 110.9(10) . . ?
O16 Cl3 O14 114.8(12) . . ?
O14' O14 Cl3 60.0(56) . . ?
O14 O14' Cl3 95.8(74) . . ?
O20' Cl4 O18' 48.2(17) . . ?
O20' Cl4 O19 129.5(15) . . ?
O18' Cl4 O19 112.7(6) . . ?
O20' Cl4 O20 54.9(18) . . ?
O18' Cl4 O20 102.5(9) . . ?
O19 Cl4 O20 107.2(7) . . ?
O20' Cl4 O17 115.0(14) . . ?
O18' Cl4 O17 113.2(5) . . ?
O19 Cl4 O17 115.3(4) . . ?
O20 Cl4 O17 104.5(4) . . ?
O20' Cl4 O18 104.9(24) . . ?
O18' Cl4 O18 56.8(16) . . ?
O19 Cl4 O18 74.6(14) . . ?
O20 Cl4 O18 156.0(17) . . ?
O17 Cl4 O18 95.7(14) . . ?
O20' O18' O18 130.9(39) . . ?
O20' O18' Cl4 65.1(33) . . ?
O18 O18' Cl4 66.0(15) . . ?
O18' O18 Cl4 57.2(23) . . ?
O18' O18 O19 94.0(31) . . ?
Cl4 O18 O19 49.5(13) . . ?
Cl4 O19 O18 55.8(16) . . ?
O20' O20 Cl4 60.0(21) . . ?
O18' O20' O20 130.8(54) . . ?
O18' O20' Cl4 66.7(25) . . ?
O20 O20' Cl4 65.1(32) . . ?
OA' OA C1A 71.2(21) . . ?
OA OA' C1A 58.6(27) . . ?
OA C1A OA' 50.2(18) . . ?
OA C1A C2A 127.5(11) . . ?
OA' C1A C2A 92.2(22) . . ?
OA C1A C3A 116.1(12) . . ?
OA' C1A C3A 140.3(16) . . ?
C2A C1A C3A 115.8(8) . . ?
C1A C2A H21 109.5(5) . . ?
C1A C2A H22 109.5(6) . . ?
H21 C2A H22 109.5 . . ?
C1A C2A H23 109.5(6) . . ?
H21 C2A H23 109.5 . . ?
H22 C2A H23 109.5 . . ?
C1A C3A H3A1 109.5(5) . . ?
C1A C3A H3A2 109.5(6) . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5(6) . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
OB' OB C1B 65.4(16) . . ?
OB OB' C1B 58.3(19) . . ?
OB C1B OB' 56.3(15) . . ?
OB C1B C3B 116.1(9) . . ?
OB' C1B C3B 122.8(19) . . ?
OB C1B C2B 125.1(9) . . ?
OB' C1B C2B 99.2(17) . . ?
C3B C1B C2B 118.1(8) . . ?
C1B C2B H41 109.5(5) . . ?
C1B C2B H42 109.5(5) . . ?
H41 C2B H42 109.5 . . ?
C1B C2B H43 109.5(5) . . ?
H41 C2B H43 109.5 . . ?
H42 C2B H43 109.5 . . ?
C1B C3B H3B1 109.5(5) . . ?
C1B C3B H3B2 109.5(5) . . ?
H3B1 C3B H3B2 109.5 . . ?
C1B C3B H3B3 109.5(5) . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 1.879(4) . ?
Fe1 O2 1.948(4) . ?
Fe1 O1 2.022(4) . ?
Fe1 N3 2.134(5) . ?
Fe1 N2 2.139(5) . ?
Fe1 N1 2.205(5) . ?
Fe2 O4 1.897(4) . ?
Fe2 O1 1.936(4) . ?
Fe2 O2 2.015(4) . ?
Fe2 N5 2.130(5) . ?
Fe2 N6 2.139(5) . ?
Fe2 N4 2.199(5) . ?
O1 H1 0.95 . ?
O2 H2 0.95 . ?
O3 C1 1.348(7) . ?
C1 C4 1.392(8) . ?
C1 C2 1.411(8) . ?
C2 C7 1.393(8) . ?
C2 C3 1.501(8) . ?
C3 N1 1.511(7) . ?
C3 H31 0.99 . ?
C3 H32 0.99 . ?
N1 C34 1.469(7) . ?
N1 C28 1.495(7) . ?
C4 C5 1.390(8) . ?
C4 C12 1.502(8) . ?
C5 C6 1.397(8) . ?
C5 H5 0.95 . ?
C6 C7 1.388(8) . ?
C6 C8 1.545(8) . ?
C7 H7 0.95 . ?
C8 C10 1.525(9) . ?
C8 C9 1.526(8) . ?
C8 C11 1.538(8) . ?
C9 H91 0.98 . ?
C9 H92 0.98 . ?
C9 H93 0.98 . ?
C10 H101 0.98 . ?
C10 H102 0.98 . ?
C10 H103 0.98 . ?
C11 H111 0.98 . ?
C11 H112 0.98 . ?
C11 H113 0.98 . ?
C12 N13 1.529(7) . ?
C12 H121 0.99 . ?
C12 H122 0.99 . ?
N13 C21 1.487(7) . ?
N13 C14 1.488(7) . ?
N13 H13 0.93 . ?
C14 C15 1.514(8) . ?
C14 H141 0.99 . ?
C14 H142 0.99 . ?
C15 N16 1.347(8) . ?
C15 C20 1.377(9) . ?
N16 C17 1.340(8) . ?
C17 C18 1.379(9) . ?
C17 H17 0.95 . ?
C18 C19 1.376(10) . ?
C18 H18 0.95 . ?
C19 C20 1.388(9) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C22 1.502(8) . ?
C21 H211 0.99 . ?
C21 H212 0.99 . ?
C22 N23 1.334(8) . ?
C22 C27 1.392(9) . ?
N23 C24 1.338(8) . ?
C24 C25 1.377(10) . ?
C24 H24 0.95 . ?
C25 C26 1.379(10) . ?
C25 H25 0.95 . ?
C26 C27 1.385(10) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 C29 1.495(8) . ?
C28 H281 0.99 . ?
C28 H282 0.99 . ?
C29 N2 1.343(8) . ?
C29 C30 1.397(8) . ?
C30 C31 1.370(9) . ?
C30 H30 0.95 . ?
C31 C32 1.373(10) . ?
C31 H311 0.95 . ?
C32 C33 1.395(9) . ?
C32 H321 0.95 . ?
C33 N2 1.353(8) . ?
C33 H33 0.95 . ?
C34 C35 1.501(9) . ?
C34 H341 0.99 . ?
C34 H342 0.99 . ?
C35 N3 1.354(7) . ?
C35 C36 1.388(9) . ?
C36 C37 1.388(9) . ?
C36 H36 0.95 . ?
C37 C38 1.373(9) . ?
C37 H37 0.95 . ?
C38 C39 1.384(9) . ?
C38 H38 0.95 . ?
C39 N3 1.350(7) . ?
C39 H39 0.95 . ?
O4 C40 1.343(7) . ?
C40 C41 1.391(9) . ?
C40 C43 1.421(8) . ?
C41 C46 1.392(9) . ?
C41 C42 1.512(8) . ?
C42 N4 1.505(7) . ?
C42 H421 0.99 . ?
C42 H422 0.99 . ?
N4 C67 1.489(7) . ?
N4 C73 1.498(7) . ?
C43 C44 1.383(9) . ?
C43 C51 1.501(9) . ?
C44 C45 1.397(9) . ?
C44 H44 0.95 . ?
C45 C46 1.407(8) . ?
C45 C47 1.535(8) . ?
C46 H46 0.95 . ?
C47 C50 1.519(9) . ?
C47 C49 1.528(10) . ?
C47 C48 1.536(9) . ?
C48 H481 0.98 . ?
C48 H482 0.98 . ?
C48 H483 0.98 . ?
C49 H491 0.98 . ?
C49 H492 0.98 . ?
C49 H493 0.98 . ?
C50 H501 0.98 . ?
C50 H502 0.98 . ?
C50 H503 0.98 . ?
C51 N52 1.520(7) . ?
C51 H511 0.99 . ?
C51 H512 0.99 . ?
N52 C60 1.500(7) . ?
N52 C53 1.512(8) . ?
N52 H52 0.93 . ?
C53 C54 1.516(9) . ?
C53 H531 0.99 . ?
C53 H532 0.99 . ?
C54 N59 1.340(8) . ?
C54 C55 1.369(9) . ?
C55 C56 1.407(10) . ?
C55 H55 0.95 . ?
C56 C57 1.357(9) . ?
C56 H56 0.95 . ?
C57 C58 1.381(9) . ?
C57 H57 0.95 . ?
C58 N59 1.332(8) . ?
C58 H58 0.95 . ?
C60 C61 1.520(9) . ?
C60 H601 0.99 . ?
C60 H602 0.99 . ?
C61 N62 1.332(8) . ?
C61 C66 1.362(9) . ?
N62 C63 1.343(8) . ?
C63 C64 1.393(10) . ?
C63 H63 0.95 . ?
C64 C65 1.371(10) . ?
C64 H64 0.95 . ?
C65 C66 1.375(10) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C67 C68 1.518(8) . ?
C67 H671 0.99 . ?
C67 H672 0.99 . ?
C68 N5 1.352(8) . ?
C68 C69 1.382(9) . ?
N5 C72 1.348(8) . ?
C69 C70 1.382(9) . ?
C69 H69 0.95 . ?
C70 C71 1.360(10) . ?
C70 H70 0.95 . ?
C71 C72 1.372(9) . ?
C71 H71 0.95 . ?
C72 H72 0.95 . ?
C73 C74 1.495(8) . ?
C73 H731 0.99 . ?
C73 H732 0.99 . ?
C74 N6 1.353(8) . ?
C74 C75 1.379(8) . ?
C75 C76 1.368(9) . ?
C75 H75 0.95 . ?
C76 C77 1.389(9) . ?
C76 H76 0.95 . ?
C77 C78 1.377(8) . ?
C77 H77 0.95 . ?
C78 N6 1.350(8) . ?
C78 H78 0.95 . ?
Cl1 O7 1.429(5) . ?
Cl1 O5 1.433(4) . ?
Cl1 O8 1.440(5) . ?
Cl1 O6 1.444(5) . ?
Cl2 O9 1.426(5) . ?
Cl2 O12 1.430(5) . ?
Cl2 O10 1.439(5) . ?
Cl2 O11 1.443(5) . ?
Cl3 O14' 1.32(4) . ?
Cl3 O13 1.411(5) . ?
Cl3 O15 1.421(5) . ?
Cl3 O16 1.422(5) . ?
Cl3 O14 1.52(2) . ?
O14 O14' 0.63(4) . ?
Cl4 O20' 1.34(6) . ?
Cl4 O18' 1.358(8) . ?
Cl4 O19 1.359(6) . ?
Cl4 O20 1.406(9) . ?
Cl4 O17 1.438(5) . ?
Cl4 O18 1.48(5) . ?
O18' O20' 1.10(3) . ?
O18' O18 1.35(5) . ?
O18 O19 1.72(4) . ?
O20 O20' 1.27(6) . ?
OA OA' 1.11(5) . ?
OA C1A 1.230(12) . ?
OA' C1A 1.37(5) . ?
C1A C2A 1.481(13) . ?
C1A C3A 1.489(14) . ?
C2A H21 0.98 . ?
C2A H22 0.98 . ?
C2A H23 0.98 . ?
C3A H3A1 0.98 . ?
C3A H3A2 0.98 . ?
C3A H3A3 0.98 . ?
OB OB' 1.22(4) . ?
OB C1B 1.245(11) . ?
OB' C1B 1.33(4) . ?
C1B C3B 1.455(12) . ?
C1B C2B 1.481(13) . ?
C2B H41 0.98 . ?
C2B H42 0.98 . ?
C2B H43 0.98 . ?
C3B H3B1 0.98 . ?
C3B H3B2 0.98 . ?
C3B H3B3 0.98 . ?
