#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/02/7110237.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_7110237
loop_
_publ_author_name
'Olga V. Makhlynets'
'Williamson N. Oloo'
'Yurii S. Moroz'
'Irina G. Belaya'
'Taryn D. Palluccio'
'Alexander S. Filatov'
'Peter Muller'
'Matthew A. Cranswick'
'Lawrence Que'
'Elena V. Rybak-Akimova'
_publ_section_title
;
 H2O2 activation with biomimetic non-haem iron complexes and AcOH:
 connecting the g = 2.7 EPR signal with a visible chromophore
;
_journal_name_full               Chem.Commun.
_journal_page_first              645
_journal_paper_doi               10.1039/c3cc47632d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
;
3(C44 H70 Fe2 N8 O6), 12(Cl O4), 4(C2 H3 N), 2(H2 O), 1.2(O)  
;
_chemical_formula_sum            'C140 H226 Cl12 Fe6 N28 O69.2'
_chemical_formula_weight         4169.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.156(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.316(12)
_cell_length_b                   27.210(12)
_cell_length_c                   25.335(11)
_cell_measurement_reflns_used    8745
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.35
_cell_volume                     18927(14)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8702.4
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.782
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         18084
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0792
_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)+(0.1291P)²+65.6782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2424
_reflns_number_gt                12749
_reflns_number_total             18084
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3cc47632d.txt
_cod_data_source_block           1c_or
_cod_original_cell_volume        18928(14)
_cod_original_sg_symbol_Hall     '-C 2yc      '
_cod_original_sg_symbol_H-M      'C 1 2/c 1   '
_cod_original_formula_sum        'C140 H226 Cl12 Fe6 N28 O69.20'
_cod_database_code               7110237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.16284(3) 0.98442(2) 0.21573(3) 0.02345(18) Uani 1 1 d . . .
Fe2 Fe 0.15683(3) 0.99181(3) 0.09456(3) 0.02531(18) Uani 1 1 d . . .
Fe3 Fe 0.99958(2) 0.49405(2) 0.18854(2) 0.02101(17) Uani 1 1 d . . .
N1 N 0.15814(16) 1.06031(14) 0.23353(16) 0.0274(9) Uani 1 1 d . . .
N2 N 0.21457(15) 0.99361(14) 0.29416(16) 0.0255(9) Uani 1 1 d . . .
N3 N 0.11398(16) 0.96164(15) 0.26430(16) 0.0303(9) Uani 1 1 d . . .
N4 N 0.16749(15) 0.90607(14) 0.21594(16) 0.0271(9) Uani 1 1 d . . .
N5 N 0.15149(16) 1.07050(15) 0.08954(17) 0.0311(9) Uani 1 1 d . . .
N6 N 0.10148(16) 1.00631(16) 0.02067(17) 0.0325(10) Uani 1 1 d . . .
N7 N 0.20437(16) 0.98614(16) 0.04045(17) 0.0309(9) Uani 1 1 d . . .
N8 N 0.15788(16) 0.91488(15) 0.07839(16) 0.0294(9) Uani 1 1 d . . .
N9 N 0.99971(15) 0.57022(14) 0.17681(15) 0.0250(8) Uani 1 1 d . . .
N10 N 1.05402(16) 0.50177(14) 0.14132(17) 0.0281(9) Uani 1 1 d . . .
N11 N 0.94715(16) 0.49024(14) 0.10897(15) 0.0256(9) Uani 1 1 d . . .
N12 N 0.99837(15) 0.41838(14) 0.17230(16) 0.0264(9) Uani 1 1 d . . .
O1 O 0.16133(17) 1.20821(13) 0.26928(16) 0.0456(10) Uani 1 1 d . . .
O2 O 0.15884(15) 0.75514(13) 0.20401(18) 0.0458(10) Uani 1 1 d . . .
O3 O 0.12245(19) 1.21894(15) 0.08650(18) 0.0585(12) Uani 1 1 d . . .
O4 O 0.1708(2) 0.76976(16) 0.0350(3) 0.0813(19) Uani 1 1 d . . .
O5 O 1.00976(16) 0.71955(13) 0.15558(19) 0.0511(11) Uani 1 1 d . . .
O6 O 0.20525(12) 0.99125(12) 0.16534(13) 0.0248(7) Uani 1 1 d D . .
H6 H 0.2386(12) 0.989(3) 0.161(3) 0.07(2) Uiso 1 1 d D . .
O7 O 0.97865(19) 0.26933(14) 0.15054(17) 0.0548(12) Uani 1 1 d . . .
O8 O 0.11408(12) 0.98601(12) 0.14504(13) 0.0250(7) Uani 1 1 d D . .
H8 H 0.0791(9) 0.989(3) 0.142(3) 0.08(3) Uiso 1 1 d D . .
O9 O 1.04426(12) 0.49408(11) 0.26190(12) 0.0226(7) Uani 1 1 d D . .
H9 H 1.0795(9) 0.492(3) 0.266(3) 0.08(3) Uiso 1 1 d D . .
C1 C 0.1205(2) 1.09025(18) 0.2096(2) 0.0315(11) Uani 1 1 d . . .
H1 H 0.0939 1.0766 0.1833 0.038 Uiso 1 1 calc R . .
C2 C 0.1194(2) 1.13933(18) 0.2218(2) 0.0365(12) Uani 1 1 d . . .
C3 C 0.0766(2) 1.1706(2) 0.1961(2) 0.0454(14) Uani 1 1 d . . .
H3A H 0.0533 1.1513 0.1692 0.068 Uiso 1 1 calc R . .
H3B H 0.0875 1.1988 0.1782 0.068 Uiso 1 1 calc R . .
H3C H 0.0608 1.1823 0.2242 0.068 Uiso 1 1 calc R . .
C4 C 0.1606(2) 1.15830(18) 0.2596(2) 0.0368(13) Uani 1 1 d . . .
C5 C 0.1489(3) 1.2227(2) 0.3197(3) 0.0540(17) Uani 1 1 d . . .
H5A H 0.1140 1.2175 0.3161 0.081 Uiso 1 1 calc R . .
H5B H 0.1568 1.2575 0.3270 0.081 Uiso 1 1 calc R . .
H5C H 0.1676 1.2027 0.3498 0.081 Uiso 1 1 calc R . .
C6 C 0.1998(2) 1.12897(18) 0.2841(2) 0.0328(11) Uani 1 1 d . . .
C7 C 0.2444(2) 1.1490(2) 0.3239(2) 0.0431(14) Uani 1 1 d . . .
H7A H 0.2452 1.1848 0.3207 0.065 Uiso 1 1 calc R . .
H7B H 0.2737 1.1349 0.3159 0.065 Uiso 1 1 calc R . .
H7C H 0.2432 1.1401 0.3611 0.065 Uiso 1 1 calc R . .
C8 C 0.19660(19) 1.07947(17) 0.27036(19) 0.0293(11) Uani 1 1 d . . .
C9 C 0.2359(2) 1.04346(18) 0.2952(2) 0.0316(11) Uani 1 1 d . . .
H9A H 0.2614 1.0435 0.2744 0.038 Uiso 1 1 calc R . .
H9B H 0.2513 1.0531 0.3332 0.038 Uiso 1 1 calc R . .
C10 C 0.2550(2) 0.95746(19) 0.3072(2) 0.0337(11) Uani 1 1 d . . .
H10A H 0.2739 0.9593 0.2795 0.051 Uiso 1 1 calc R . .
H10B H 0.2416 0.9243 0.3076 0.051 Uiso 1 1 calc R . .
H10C H 0.2763 0.9649 0.3430 0.051 Uiso 1 1 calc R . .
C11 C 0.1848(2) 0.99033(19) 0.3358(2) 0.0322(11) Uani 1 1 d . . .
H11A H 0.1694 1.0225 0.3387 0.039 Uiso 1 1 calc R . .
H11B H 0.2064 0.9823 0.3718 0.039 Uiso 1 1 calc R . .
C12 C 0.1461(2) 0.95140(19) 0.3200(2) 0.0331(12) Uani 1 1 d . . .
H12A H 0.1616 0.9188 0.3201 0.040 Uiso 1 1 calc R . .
H12B H 0.1260 0.9507 0.3470 0.040 Uiso 1 1 calc R . .
C13 C 0.0748(2) 0.9972(2) 0.2675(2) 0.0358(12) Uani 1 1 d . . .
H13A H 0.0578 1.0074 0.2307 0.054 Uiso 1 1 calc R . .
H13B H 0.0892 1.0260 0.2885 0.054 Uiso 1 1 calc R . .
H13C H 0.0517 0.9816 0.2853 0.054 Uiso 1 1 calc R . .
C15 C 0.0910(2) 0.91516(18) 0.2399(2) 0.0316(11) Uani 1 1 d . . .
H15A H 0.0651 0.9226 0.2069 0.038 Uiso 1 1 calc R . .
H15B H 0.0759 0.8981 0.2662 0.038 Uiso 1 1 calc R . .
C16 C 0.12868(19) 0.88247(18) 0.22531(19) 0.0291(11) Uani 1 1 d . . .
C17 C 0.1238(2) 0.83164(18) 0.2225(2) 0.0333(11) Uani 1 1 d . . .
C18 C 0.0793(2) 0.80628(19) 0.2312(3) 0.0408(13) Uani 1 1 d . . .
H18A H 0.0804 0.8059 0.2702 0.061 Uiso 1 1 calc R . .
H18B H 0.0783 0.7724 0.2178 0.061 Uiso 1 1 calc R . .
H18C H 0.0501 0.8239 0.2115 0.061 Uiso 1 1 calc R . .
C19 C 0.1619(2) 0.80552(18) 0.2092(2) 0.0350(12) Uani 1 1 d . . .
C20 C 0.1786(3) 0.7296(2) 0.2548(3) 0.0605(19) Uani 1 1 d . . .
H20A H 0.2132 0.7374 0.2680 0.091 Uiso 1 1 calc R . .
H20B H 0.1746 0.6941 0.2489 0.091 Uiso 1 1 calc R . .
H20C H 0.1611 0.7400 0.2819 0.091 Uiso 1 1 calc R . .
C21 C 0.2026(2) 0.82922(18) 0.1995(2) 0.0338(11) Uani 1 1 d . . .
C22 C 0.2440(2) 0.80066(19) 0.1861(2) 0.0401(13) Uani 1 1 d . . .
H22A H 0.2660 0.8234 0.1739 0.060 Uiso 1 1 calc R . .
H22B H 0.2308 0.7770 0.1571 0.060 Uiso 1 1 calc R . .
H22C H 0.2620 0.7831 0.2186 0.060 Uiso 1 1 calc R . .
C23 C 0.20340(19) 0.87957(18) 0.20301(19) 0.0291(11) Uani 1 1 d . . .
H23 H 0.2305 0.8966 0.1960 0.035 Uiso 1 1 calc R . .
C24 C 0.1848(2) 1.10290(19) 0.1168(2) 0.0331(11) Uani 1 1 d . . .
H24 H 0.2149 1.0905 0.1378 0.040 Uiso 1 1 calc R . .
C25 C 0.1774(2) 1.1530(2) 0.1156(2) 0.0426(14) Uani 1 1 d . . .
C26 C 0.2166(3) 1.1878(2) 0.1454(3) 0.0568(17) Uani 1 1 d . . .
H26A H 0.2458 1.1690 0.1628 0.085 Uiso 1 1 calc R . .
H26B H 0.2049 1.2057 0.1732 0.085 Uiso 1 1 calc R . .
H26C H 0.2246 1.2112 0.1195 0.085 Uiso 1 1 calc R . .
C27 C 0.1312(2) 1.1696(2) 0.0866(2) 0.0432(14) Uani 1 1 d . . .
C28 C 0.1232(5) 1.2436(3) 0.0356(4) 0.116(4) Uani 1 1 d . . .
H28A H 0.1544 1.2371 0.0265 0.173 Uiso 1 1 calc R . .
H28B H 0.1193 1.2791 0.0396 0.173 Uiso 1 1 calc R . .
H28C H 0.0965 1.2311 0.0064 0.173 Uiso 1 1 calc R . .
C29 C 0.0949(2) 1.1369(2) 0.0605(2) 0.0402(13) Uani 1 1 d . . .
C30 C 0.0430(2) 1.1536(3) 0.0342(2) 0.0533(17) Uani 1 1 d . . .
H30A H 0.0356 1.1470 -0.0050 0.080 Uiso 1 1 calc R . .
H30B H 0.0401 1.1889 0.0402 0.080 Uiso 1 1 calc R . .
H30C H 0.0201 1.1356 0.0504 0.080 Uiso 1 1 calc R . .
C31 C 0.1075(2) 1.08801(19) 0.0616(2) 0.0325(11) Uani 1 1 d . . .
C32 C 0.0739(2) 1.0501(2) 0.0307(2) 0.0371(12) Uani 1 1 d . . .
H32A H 0.0501 1.0404 0.0516 0.045 Uiso 1 1 calc R . .
H32B H 0.0557 1.0640 -0.0045 0.045 Uiso 1 1 calc R . .
C33 C 0.0657(2) 0.9663(2) 0.0006(2) 0.0378(12) Uani 1 1 d . . .
H33A H 0.0483 0.9584 0.0286 0.057 Uiso 1 1 calc R . .
H33B H 0.0829 0.9370 -0.0073 0.057 Uiso 1 1 calc R . .
H33C H 0.0423 0.9771 -0.0326 0.057 Uiso 1 1 calc R . .
C34 C 0.1288(2) 1.0188(2) -0.0212(2) 0.0339(12) Uani 1 1 d . . .
H34A H 0.1401 1.0533 -0.0165 0.041 Uiso 1 1 calc R . .
H34B H 0.1070 1.0153 -0.0581 0.041 Uiso 1 1 calc R . .
C35 C 0.1719(2) 0.9853(2) -0.0156(2) 0.0377(13) Uani 1 1 d . . .
H35A H 0.1602 0.9513 -0.0247 0.045 Uiso 1 1 calc R . .
H35B H 0.1908 0.9953 -0.0419 0.045 Uiso 1 1 calc R . .
C36 C 0.2412(2) 1.0261(2) 0.0448(2) 0.0397(13) Uani 1 1 d . . .
H36A H 0.2615 1.0197 0.0193 0.060 Uiso 1 1 calc R . .
H36B H 0.2618 1.0271 0.0820 0.060 Uiso 1 1 calc R . .
H36C H 0.2246 1.0577 0.0360 0.060 Uiso 1 1 calc R . .
C37 C 0.23116(19) 0.9383(2) 0.0524(2) 0.0354(12) Uani 1 1 d . . .
H37A H 0.2462 0.9297 0.0223 0.043 Uiso 1 1 calc R . .
H37B H 0.2573 0.9412 0.0863 0.043 Uiso 1 1 calc R . .
C38 C 0.1959(2) 0.8992(2) 0.0588(2) 0.0339(12) Uani 1 1 d . . .
C39 C 0.2016(2) 0.8503(2) 0.0457(2) 0.0434(14) Uani 1 1 d . . .
C40 C 0.2442(3) 0.8328(2) 0.0250(3) 0.061(2) Uani 1 1 d . . .
H40A H 0.2338 0.8279 -0.0144 0.091 Uiso 1 1 calc R . .
H40B H 0.2564 0.8018 0.0428 0.091 Uiso 1 1 calc R . .
H40C H 0.2702 0.8575 0.0332 0.091 Uiso 1 1 calc R . .
C41 C 0.1653(2) 0.8169(2) 0.0517(3) 0.0463(15) Uani 1 1 d . . .
C42 C 0.1586(4) 0.7264(3) 0.0585(4) 0.095(3) Uani 1 1 d . . .
H42A H 0.1818 0.7005 0.0554 0.142 Uiso 1 1 calc R . .
H42B H 0.1256 0.7162 0.0395 0.142 Uiso 1 1 calc R . .
H42C H 0.1599 0.7323 0.0970 0.142 Uiso 1 1 calc R . .
C43 C 0.1255(2) 0.83283(19) 0.0707(2) 0.0365(12) Uani 1 1 d . . .
C44 C 0.0831(2) 0.8003(2) 0.0748(3) 0.0506(16) Uani 1 1 d . . .
H44A H 0.0697 0.7843 0.0397 0.076 Uiso 1 1 calc R . .
H44B H 0.0577 0.8203 0.0846 0.076 Uiso 1 1 calc R . .
H44C H 0.0943 0.7752 0.1028 0.076 Uiso 1 1 calc R . .
C45 C 0.12413(19) 0.88207(19) 0.0840(2) 0.0308(11) Uani 1 1 d . . .
H45 H 0.0978 0.8932 0.0979 0.037 Uiso 1 1 calc R . .
C46 C 0.96684(19) 0.60113(17) 0.19026(19) 0.0272(10) Uani 1 1 d . . .
H46 H 0.9422 0.5877 0.2055 0.033 Uiso 1 1 calc R . .
C47 C 0.9678(2) 0.65130(18) 0.1826(2) 0.0310(11) Uani 1 1 d . . .
C48 C 0.9307(2) 0.6830(2) 0.2000(2) 0.0428(14) Uani 1 1 d . . .
H48A H 0.9468 0.7121 0.2189 0.064 Uiso 1 1 calc R . .
H48B H 0.9155 0.6643 0.2245 0.064 Uiso 1 1 calc R . .
H48C H 0.9057 0.6932 0.1678 0.064 Uiso 1 1 calc R . .
C49 C 1.0054(2) 0.66959(17) 0.1621(2) 0.0342(12) Uani 1 1 d . . .
C50 C 0.9748(3) 0.74200(19) 0.1125(3) 0.0484(15) Uani 1 1 d . . .
H50A H 0.9424 0.7292 0.1120 0.073 Uiso 1 1 calc R . .
H50B H 0.9827 0.7347 0.0778 0.073 Uiso 1 1 calc R . .
H50C H 0.9753 0.7777 0.1181 0.073 Uiso 1 1 calc R . .
C51 C 1.0410(2) 0.63946(17) 0.1500(2) 0.0314(11) Uani 1 1 d . . .
C52 C 1.0829(2) 0.6596(2) 0.1294(3) 0.0425(14) Uani 1 1 d . . .
H52A H 1.0737 0.6606 0.0896 0.064 Uiso 1 1 calc R . .
H52B H 1.1114 0.6384 0.1417 0.064 Uiso 1 1 calc R . .
H52C H 1.0907 0.6929 0.1437 0.064 Uiso 1 1 calc R . .
C53 C 1.03565(18) 0.58926(16) 0.15663(18) 0.0250(10) Uani 1 1 d . . .
C54 C 1.07129(19) 0.55321(17) 0.1433(2) 0.0293(11) Uani 1 1 d . . .
H54A H 1.0774 0.5619 0.1076 0.035 Uiso 1 1 calc R . .
H54B H 1.1026 0.5559 0.1711 0.035 Uiso 1 1 calc R . .
C55 C 1.0985(2) 0.46998(19) 0.1575(2) 0.0371(12) Uani 1 1 d . . .
H55A H 1.0888 0.4353 0.1551 0.056 Uiso 1 1 calc R . .
H55B H 1.1160 0.4776 0.1950 0.056 Uiso 1 1 calc R . .
H55C H 1.1199 0.4762 0.1331 0.056 Uiso 1 1 calc R . .
C56 C 1.0270(2) 0.4880(2) 0.0848(2) 0.0374(13) Uani 1 1 d . . .
H56A H 1.0449 0.5007 0.0586 0.045 Uiso 1 1 calc R . .
H56B H 1.0256 0.4518 0.0815 0.045 Uiso 1 1 calc R . .
C57 C 0.9765(2) 0.50815(19) 0.0706(2) 0.0360(13) Uani 1 1 d . . .
H57A H 0.9601 0.4982 0.0330 0.043 Uiso 1 1 calc R . .
H57B H 0.9780 0.5445 0.0718 0.043 Uiso 1 1 calc R . .
C58 C 0.9026(2) 0.52103(19) 0.1010(2) 0.0344(12) Uani 1 1 d . . .
H58A H 0.8818 0.5152 0.0645 0.052 Uiso 1 1 calc R . .
H58B H 0.9119 0.5558 0.1048 0.052 Uiso 1 1 calc R . .
H58C H 0.8849 0.5124 0.1284 0.052 Uiso 1 1 calc R . .
C59 C 0.93059(19) 0.43832(17) 0.0955(2) 0.0299(11) Uani 1 1 d . . .
H59A H 0.9300 0.4316 0.0570 0.036 Uiso 1 1 calc R . .
H59B H 0.8970 0.4346 0.0999 0.036 Uiso 1 1 calc R . .
C60 C 0.96296(19) 0.40131(17) 0.1311(2) 0.0290(11) Uani 1 1 d . . .
C61 C 0.9541(2) 0.35112(19) 0.1210(2) 0.0366(12) Uani 1 1 d . . .
C62 C 0.9115(2) 0.3340(2) 0.0772(3) 0.0466(15) Uani 1 1 d . . .
H62A H 0.9195 0.3364 0.0418 0.070 Uiso 1 1 calc R . .
H62B H 0.8832 0.3548 0.0772 0.070 Uiso 1 1 calc R . .
H62C H 0.9040 0.2998 0.0841 0.070 Uiso 1 1 calc R . .
C63 C 0.9864(2) 0.31890(19) 0.1547(2) 0.0429(14) Uani 1 1 d . . .
C64 C 0.9905(3) 0.2469(2) 0.1055(3) 0.0585(18) Uani 1 1 d . . .
H64A H 0.9772 0.2665 0.0728 0.088 Uiso 1 1 calc R . .
H64B H 0.9765 0.2138 0.1006 0.088 Uiso 1 1 calc R . .
H64C H 1.0260 0.2448 0.1117 0.088 Uiso 1 1 calc R . .
C65 C 1.0252(2) 0.33610(18) 0.1969(2) 0.0381(13) Uani 1 1 d . . .
C66 C 1.0598(3) 0.3016(2) 0.2327(3) 0.0514(16) Uani 1 1 d . . .
H66A H 1.0793 0.2847 0.2112 0.077 Uiso 1 1 calc R . .
H66B H 1.0414 0.2774 0.2482 0.077 Uiso 1 1 calc R . .
H66C H 1.0813 0.3202 0.2621 0.077 Uiso 1 1 calc R . .
C67 C 1.0293(2) 0.38659(17) 0.2040(2) 0.0322(11) Uani 1 1 d . . .
H67 H 1.0548 0.3992 0.2323 0.039 Uiso 1 1 calc R . .
N13 N 0.2014(3) 0.8971(3) 0.4361(3) 0.093(2) Uani 1 1 d . . .
C68 C 0.1732(4) 0.8072(3) 0.4099(5) 0.112(4) Uani 1 1 d . . .
H68A H 0.1943 0.7931 0.3884 0.169 Uiso 1 1 calc R . .
H68B H 0.1394 0.8075 0.3881 0.169 Uiso 1 1 calc R . .
H68C H 0.1754 0.7872 0.4427 0.169 Uiso 1 1 calc R . .
C69 C 0.1885(4) 0.8565(3) 0.4255(3) 0.075(2) Uani 1 1 d . . .
N14 N 0.2556(4) 0.8264(3) 0.3360(4) 0.093(2) Uani 1 1 d . . .
C70 C 0.3496(4) 0.8279(5) 0.3533(5) 0.135(5) Uani 1 1 d . . .
H70A H 0.3605 0.7960 0.3427 0.202 Uiso 1 1 calc R . .
H70B H 0.3645 0.8339 0.3919 0.202 Uiso 1 1 calc R . .
H70C H 0.3593 0.8539 0.3314 0.202 Uiso 1 1 calc R . .
C71 C 0.2970(4) 0.8275(3) 0.3443(3) 0.074(2) Uani 1 1 d . . .
Cl1 Cl 0.02341(6) 0.36115(5) 0.00436(6) 0.0437(4) Uani 1 1 d . . .
O10 O 0.0521(2) 0.36445(18) 0.05961(19) 0.0695(15) Uani 1 1 d . . .
O11 O -0.01225(17) 0.39962(14) -0.00547(17) 0.0477(10) Uani 1 1 d . . .
O12 O 0.05357(19) 0.36645(17) -0.0336(2) 0.0609(13) Uani 1 1 d . . .
O13 O -0.0007(2) 0.31449(15) -0.00421(19) 0.0626(13) Uani 1 1 d . . .
Cl2 Cl 0.33645(5) 0.90638(5) 0.19163(6) 0.0421(3) Uani 1 1 d . . .
O14 O 0.3341(4) 0.8813(4) 0.2380(4) 0.055(3) Uiso 0.60 1 d P A 1
O15 O 0.3824(4) 0.9284(4) 0.1927(5) 0.041(3) Uiso 0.60 1 d P A 1
O16 O 0.2981(3) 0.9469(3) 0.1818(3) 0.0487(18) Uiso 0.60 1 d P A 1
O17 O 0.3224(3) 0.8768(3) 0.1441(3) 0.0466(17) Uiso 0.60 1 d P A 1
O14X O 0.3366(6) 0.8917(6) 0.2485(6) 0.050(4) Uiso 0.40 1 d P A 2
O15X O 0.3788(6) 0.9363(6) 0.1971(7) 0.041(5) Uiso 0.40 1 d P A 2
O16X O 0.2932(6) 0.9236(7) 0.1650(7) 0.086(5) Uiso 0.40 1 d P A 2
O17X O 0.3449(6) 0.8593(6) 0.1652(7) 0.085(4) Uiso 0.40 1 d P A 2
Cl3 Cl 0.07142(9) 0.89344(8) 0.87492(9) 0.0343(5) Uiso 0.60 1 d P B 1
O18 O 0.1044(5) 0.8632(5) 0.9215(6) 0.090(4) Uiso 0.60 1 d P B 1
O19 O 0.0905(4) 0.9417(4) 0.8798(4) 0.045(3) Uiso 0.60 1 d P B 1
O20 O 0.0245(3) 0.8976(3) 0.8821(3) 0.0457(16) Uiso 0.60 1 d P B 1
O21 O 0.0686(4) 0.8747(4) 0.8202(5) 0.078(3) Uiso 0.60 1 d P B 1
Cl3X Cl 0.0988(3) 0.8880(2) 0.8857(3) 0.0828(16) Uiso 0.40 1 d P C 2
O18X O 0.0877(7) 0.8660(7) 0.9278(8) 0.082(6) Uiso 0.40 1 d P C 2
O19X O 0.0790(5) 0.8622(5) 0.8367(6) 0.058(4) Uiso 0.40 1 d P C 2
O20X O 0.1567(12) 0.8765(11) 0.8954(13) 0.190(11) Uiso 0.40 1 d P C 2
O21X O 0.1033(6) 0.9361(6) 0.8827(6) 0.049(4) Uiso 0.40 1 d P C 2
Cl4 Cl 0.17242(5) 0.42061(5) 0.79627(6) 0.0393(3) Uani 1 1 d . . .
O22 O 0.2162(3) 0.4448(3) 0.8100(4) 0.047(2) Uani 0.60 1 d P D 1
O23 O 0.1654(11) 0.3998(7) 0.8459(10) 0.067(5) Uani 0.60 1 d P D 1
O24 O 0.1322(7) 0.4538(6) 0.7795(8) 0.055(4) Uani 0.60 1 d P D 1
O25 O 0.1711(4) 0.3897(3) 0.7478(4) 0.064(3) Uani 0.60 1 d P D 1
O22X O 0.2021(6) 0.4686(7) 0.8124(8) 0.076(5) Uani 0.40 1 d P D 2
O23X O 0.1687(15) 0.3834(10) 0.8365(16) 0.076(8) Uani 0.40 1 d P D 2
O24X O 0.1291(9) 0.4364(9) 0.7667(10) 0.064(7) Uani 0.40 1 d P D 2
O25X O 0.2034(8) 0.3928(5) 0.7750(8) 0.088(6) Uani 0.40 1 d P D 2
Cl5 Cl 0.32535(6) 0.05042(6) 0.44985(5) 0.0441(4) Uani 1 1 d . . .
O26 O 0.32948(19) 0.0773(3) 0.4986(2) 0.0859(19) Uani 1 1 d . . .
O27 O 0.3660(3) 0.0162(2) 0.4622(2) 0.094(2) Uani 1 1 d . . .
O28 O 0.2793(2) 0.0267(3) 0.4356(2) 0.111(3) Uani 1 1 d . . .
O29 O 0.3315(2) 0.0780(3) 0.4047(2) 0.0848(19) Uani 1 1 d . . .
Cl6 Cl 0.03418(5) 0.11101(5) 0.87818(5) 0.0407(3) Uani 1 1 d . . .
O30 O 0.07203(18) 0.13194(18) 0.9190(2) 0.0635(13) Uani 1 1 d . . .
O31 O 0.0301(3) 0.1370(2) 0.8285(2) 0.091(2) Uani 1 1 d . . .
O32 O -0.00997(18) 0.11184(19) 0.8947(2) 0.0663(14) Uani 1 1 d . . .
O33 O 0.04732(17) 0.06064(15) 0.8702(2) 0.0540(12) Uani 1 1 d . . .
O34 O 0.02062(16) 0.01234(18) 0.12872(18) 0.0496(11) Uani 1 1 d D . .
H34X H 0.011(3) 0.0447(14) 0.140(3) 0.074 Uiso 1 1 d D . .
H34Y H -0.006(2) -0.012(2) 0.122(3) 0.074 Uiso 1 1 d D . .
O35 O 0.9992(7) 0.9187(7) 0.7899(8) 0.040(5) Uani 0.20 1 d P . .
O37 O 0.3257(4) 1.1175(5) 0.0125(7) 0.088(5) Uani 0.40 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O6 Fe1 O8 79.14(14) .
O6 Fe1 N1 97.24(14) .
O8 Fe1 N1 96.03(15) .
O6 Fe1 N4 92.81(14) .
O8 Fe1 N4 93.04(14) .
N1 Fe1 N4 167.56(15) .
O6 Fe1 N3 168.06(15) .
O8 Fe1 N3 96.89(15) .
N1 Fe1 N3 94.36(15) .
N4 Fe1 N3 76.07(15) .
O6 Fe1 N2 101.57(15) .
O8 Fe1 N2 172.00(14) .
N1 Fe1 N2 75.97(15) .
N4 Fe1 N2 94.88(15) .
N3 Fe1 N2 83.94(16) .
O8 Fe2 O6 79.06(14) .
O8 Fe2 N8 94.91(14) .
O6 Fe2 N8 97.33(15) .
O8 Fe2 N5 94.18(14) .
O6 Fe2 N5 94.86(15) .
N8 Fe2 N5 165.98(16) .
O8 Fe2 N7 171.24(15) .
O6 Fe2 N7 100.06(16) .
N8 Fe2 N7 76.51(16) .
N5 Fe2 N7 94.57(16) .
O8 Fe2 N6 98.41(16) .
O6 Fe2 N6 169.44(15) .
N8 Fe2 N6 93.09(17) .
N5 Fe2 N6 75.01(17) .
N7 Fe2 N6 83.99(17) .
O9 Fe3 O9 76.04(16) 2_755
O9 Fe3 N9 96.51(14) 2_755
O9 Fe3 N9 96.32(14) .
O9 Fe3 N12 98.22(14) 2_755
O9 Fe3 N12 99.26(14) .
N9 Fe3 N12 160.72(15) .
O9 Fe3 N10 171.92(15) 2_755
O9 Fe3 N10 98.05(15) .
N9 Fe3 N10 78.50(15) .
N12 Fe3 N10 88.10(15) .
O9 Fe3 N11 101.28(15) 2_755
O9 Fe3 N11 176.22(14) .
N9 Fe3 N11 86.59(15) .
N12 Fe3 N11 78.38(15) .
N10 Fe3 N11 84.87(16) .
C8 N1 C1 119.2(4) .
C8 N1 Fe1 116.0(3) .
C1 N1 Fe1 124.8(3) .
C9 N2 C10 108.2(4) .
C9 N2 C11 109.8(4) .
C10 N2 C11 109.8(4) .
C9 N2 Fe1 107.5(3) .
C10 N2 Fe1 115.9(3) .
C11 N2 Fe1 105.4(3) .
C15 N3 C13 108.6(4) .
C15 N3 C12 109.6(4) .
C13 N3 C12 110.8(4) .
C15 N3 Fe1 106.5(3) .
C13 N3 Fe1 115.8(3) .
C12 N3 Fe1 105.3(3) .
C16 N4 C23 119.0(4) .
C16 N4 Fe1 115.2(3) .
C23 N4 Fe1 125.6(3) .
C24 N5 C31 118.3(4) .
C24 N5 Fe2 126.2(3) .
C31 N5 Fe2 115.0(3) .
C32 N6 C33 107.7(4) .
C32 N6 C34 109.0(4) .
C33 N6 C34 110.5(4) .
C32 N6 Fe2 107.4(3) .
C33 N6 Fe2 116.7(3) .
C34 N6 Fe2 105.3(3) .
C35 N7 C36 109.8(4) .
C35 N7 C37 110.0(4) .
C36 N7 C37 107.9(4) .
C35 N7 Fe2 105.8(3) .
C36 N7 Fe2 115.9(3) .
C37 N7 Fe2 107.3(3) .
C45 N8 C38 118.6(4) .
C45 N8 Fe2 126.1(3) .
C38 N8 Fe2 115.3(3) .
C53 N9 C46 119.0(4) .
C53 N9 Fe3 117.5(3) .
C46 N9 Fe3 123.5(3) .
C54 N10 C56 110.9(4) .
C54 N10 C55 106.7(4) .
C56 N10 C55 108.4(4) .
C54 N10 Fe3 110.2(3) .
C56 N10 Fe3 103.7(3) .
C55 N10 Fe3 117.0(3) .
C58 N11 C59 107.0(4) .
C58 N11 C57 108.3(4) .
C59 N11 C57 110.5(4) .
C58 N11 Fe3 117.4(3) .
C59 N11 Fe3 110.9(3) .
C57 N11 Fe3 102.8(3) .
C60 N12 C67 119.7(4) .
C60 N12 Fe3 117.8(3) .
C67 N12 Fe3 122.4(3) .
C4 O1 C5 115.2(4) .
C19 O2 C20 113.0(5) .
C27 O3 C28 114.3(5) .
C41 O4 C42 126.8(6) .
C49 O5 C50 116.8(4) .
Fe1 O6 Fe2 101.06(16) .
Fe1 O6 H6 146(4) .
Fe2 O6 H6 111(4) .
C63 O7 C64 115.2(5) .
Fe2 O8 Fe1 100.72(16) .
Fe2 O8 H8 136(5) .
Fe1 O8 H8 123(5) .
Fe3 O9 Fe3 103.96(16) 2_755
Fe3 O9 H9 136(5) 2_755
Fe3 O9 H9 120(5) .
N1 C1 C2 122.8(5) .
N1 C1 H1 118.6 .
C2 C1 H1 118.6 .
C1 C2 C4 116.5(5) .
C1 C2 C3 121.2(5) .
C4 C2 C3 122.3(5) .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
O1 C4 C6 120.7(5) .
O1 C4 C2 117.1(5) .
C6 C4 C2 122.1(5) .
O1 C5 H5A 109.5 .
O1 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
O1 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C4 C6 C8 116.8(5) .
C4 C6 C7 122.7(5) .
C8 C6 C7 120.6(5) .
C6 C7 H7A 109.5 .
C6 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C6 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
N1 C8 C6 122.6(5) .
N1 C8 C9 115.3(4) .
C6 C8 C9 122.2(5) .
N2 C9 C8 109.4(4) .
N2 C9 H9A 109.8 .
C8 C9 H9A 109.8 .
N2 C9 H9B 109.8 .
C8 C9 H9B 109.8 .
H9A C9 H9B 108.2 .
N2 C10 H10A 109.5 .
N2 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
N2 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N2 C11 C12 110.6(4) .
N2 C11 H11A 109.5 .
C12 C11 H11A 109.5 .
N2 C11 H11B 109.5 .
C12 C11 H11B 109.5 .
H11A C11 H11B 108.1 .
N3 C12 C11 110.6(4) .
N3 C12 H12A 109.5 .
C11 C12 H12A 109.5 .
N3 C12 H12B 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 108.1 .
N3 C13 H13A 109.5 .
N3 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
N3 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N3 C15 C16 109.9(4) .
N3 C15 H15A 109.7 .
C16 C15 H15A 109.7 .
N3 C15 H15B 109.7 .
C16 C15 H15B 109.7 .
H15A C15 H15B 108.2 .
N4 C16 C17 122.7(5) .
N4 C16 C15 114.9(4) .
C17 C16 C15 122.3(4) .
C16 C17 C19 116.5(5) .
C16 C17 C18 121.7(5) .
C19 C17 C18 121.7(5) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
O2 C19 C21 118.5(5) .
O2 C19 C17 119.7(5) .
C21 C19 C17 121.7(5) .
O2 C20 H20A 109.5 .
O2 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
O2 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C23 C21 C19 116.8(5) .
C23 C21 C22 121.8(5) .
C19 C21 C22 121.4(5) .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
N4 C23 C21 123.2(5) .
N4 C23 H23 118.4 .
C21 C23 H23 118.4 .
N5 C24 C25 123.4(5) .
N5 C24 H24 118.3 .
C25 C24 H24 118.3 .
C24 C25 C27 116.4(6) .
C24 C25 C26 121.3(6) .
C27 C25 C26 122.4(5) .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
O3 C27 C29 120.8(6) .
O3 C27 C25 117.4(6) .
C29 C27 C25 121.7(5) .
O3 C28 H28A 109.5 .
O3 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
O3 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C31 C29 C27 116.7(5) .
C31 C29 C30 120.9(6) .
C27 C29 C30 122.3(5) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
N5 C31 C29 123.3(5) .
N5 C31 C32 114.6(5) .
C29 C31 C32 122.0(5) .
N6 C32 C31 110.7(4) .
N6 C32 H32A 109.5 .
C31 C32 H32A 109.5 .
N6 C32 H32B 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 108.1 .
N6 C33 H33A 109.5 .
N6 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
N6 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
N6 C34 C35 110.1(4) .
N6 C34 H34A 109.6 .
C35 C34 H34A 109.6 .
N6 C34 H34B 109.6 .
C35 C34 H34B 109.6 .
H34A C34 H34B 108.1 .
N7 C35 C34 112.2(4) .
N7 C35 H35A 109.2 .
C34 C35 H35A 109.2 .
N7 C35 H35B 109.2 .
C34 C35 H35B 109.2 .
H35A C35 H35B 107.9 .
N7 C36 H36A 109.5 .
N7 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
N7 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C38 C37 N7 108.8(4) .
C38 C37 H37A 109.9 .
N7 C37 H37A 109.9 .
C38 C37 H37B 109.9 .
N7 C37 H37B 109.9 .
H37A C37 H37B 108.3 .
N8 C38 C39 122.4(5) .
N8 C38 C37 115.2(5) .
C39 C38 C37 122.4(5) .
C38 C39 C41 117.5(5) .
C38 C39 C40 122.3(6) .
C41 C39 C40 120.1(5) .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
O4 C41 C43 123.9(6) .
O4 C41 C39 115.5(5) .
C43 C41 C39 120.5(5) .
O4 C42 H42A 109.5 .
O4 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
O4 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C45 C43 C41 117.2(5) .
C45 C43 C44 118.6(5) .
C41 C43 C44 124.1(5) .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
N8 C45 C43 123.8(5) .
N8 C45 H45 118.1 .
C43 C45 H45 118.1 .
N9 C46 C47 122.7(5) .
N9 C46 H46 118.7 .
C47 C46 H46 118.7 .
C46 C47 C49 116.7(5) .
C46 C47 C48 119.2(5) .
C49 C47 C48 123.9(5) .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
O5 C49 C47 119.8(5) .
O5 C49 C51 117.7(5) .
C47 C49 C51 122.4(4) .
O5 C50 H50A 109.5 .
O5 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
O5 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C53 C51 C49 116.5(5) .
C53 C51 C52 121.1(5) .
C49 C51 C52 122.3(4) .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
N9 C53 C51 122.6(4) .
N9 C53 C54 116.4(4) .
C51 C53 C54 121.0(4) .
N10 C54 C53 113.0(4) .
N10 C54 H54A 109.0 .
C53 C54 H54A 109.0 .
N10 C54 H54B 109.0 .
C53 C54 H54B 109.0 .
H54A C54 H54B 107.8 .
N10 C55 H55A 109.5 .
N10 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
N10 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C57 C56 N10 112.0(4) .
C57 C56 H56A 109.2 .
N10 C56 H56A 109.2 .
C57 C56 H56B 109.2 .
N10 C56 H56B 109.2 .
H56A C56 H56B 107.9 .
C56 C57 N11 112.0(4) .
C56 C57 H57A 109.2 .
N11 C57 H57A 109.2 .
C56 C57 H57B 109.2 .
N11 C57 H57B 109.2 .
H57A C57 H57B 107.9 .
N11 C58 H58A 109.5 .
N11 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
N11 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
N11 C59 C60 112.5(4) .
N11 C59 H59A 109.1 .
C60 C59 H59A 109.1 .
N11 C59 H59B 109.1 .
C60 C59 H59B 109.1 .
H59A C59 H59B 107.8 .
N12 C60 C61 123.1(5) .
N12 C60 C59 117.7(4) .
C61 C60 C59 119.2(5) .
C63 C61 C60 116.1(5) .
C63 C61 C62 123.1(5) .
C60 C61 C62 120.8(5) .
C61 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C61 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
O7 C63 C61 120.3(5) .
O7 C63 C65 117.8(5) .
C61 C63 C65 121.7(5) .
O7 C64 H64A 109.5 .
O7 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
O7 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C67 C65 C63 116.8(5) .
C67 C65 C66 121.5(5) .
C63 C65 C66 121.7(5) .
C65 C66 H66A 109.5 .
C65 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C65 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
N12 C67 C65 122.5(5) .
N12 C67 H67 118.8 .
C65 C67 H67 118.8 .
C69 C68 H68A 109.5 .
C69 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C69 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
N13 C69 C68 177.2(10) .
C71 C70 H70A 109.5 .
C71 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
C71 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
N14 C71 C70 178.0(12) .
O13 Cl1 O11 109.4(3) .
O13 Cl1 O10 109.7(3) .
O11 Cl1 O10 109.2(3) .
O13 Cl1 O12 109.0(3) .
O11 Cl1 O12 108.5(3) .
O10 Cl1 O12 111.0(3) .
O16X Cl2 O14 112.1(9) .
O16X Cl2 O17 74.7(8) .
O14 Cl2 O17 112.4(6) .
O16X Cl2 O15 125.7(9) .
O14 Cl2 O15 115.3(7) .
O17 Cl2 O15 108.6(5) .
O16X Cl2 O15X 119.8(10) .
O14 Cl2 O15X 114.5(8) .
O17 Cl2 O15X 117.3(7) .
O16X Cl2 O17X 107.6(11) .
O14 Cl2 O17X 90.3(8) .
O15 Cl2 O17X 97.1(8) .
O15X Cl2 O17X 108.1(9) .
O16X Cl2 O14X 111.6(9) .
O15 Cl2 O14X 107.8(8) .
O15X Cl2 O14X 104.7(9) .
O17X Cl2 O14X 104.0(9) .
O14 Cl2 O16 108.4(5) .
O17 Cl2 O16 103.3(5) .
O15 Cl2 O16 108.0(5) .
O15X Cl2 O16 98.8(8) .
O17X Cl2 O16 137.2(8) .
O14X Cl2 O16 100.6(7) .
O20 Cl3 O19 105.6(5) .
O20 Cl3 O21 108.7(6) .
O19 Cl3 O21 109.8(6) .
O20 Cl3 O18 111.2(6) .
O19 Cl3 O18 106.3(7) .
O21 Cl3 O18 114.9(7) .
O21X Cl3X O18X 122.8(11) .
O21X Cl3X O19X 117.6(10) .
O18X Cl3X O19X 111.1(11) .
O21X Cl3X O20X 95.2(14) .
O18X Cl3X O20X 102.7(15) .
O19X Cl3X O20X 101.9(13) .
O24X Cl4 O25X 123.1(14) .
O24X Cl4 O22 129.3(11) .
O25X Cl4 O22 74.8(10) .
O25X Cl4 O24 140.6(11) .
O22 Cl4 O24 112.1(8) .
O24X Cl4 O23 108.0(15) .
O25X Cl4 O23 111.6(9) .
O22 Cl4 O23 106.2(13) .
O24 Cl4 O23 103.7(12) .
O24X Cl4 O23X 114(2) .
O25X Cl4 O23X 93.1(12) .
O22 Cl4 O23X 111.8(18) .
O24 Cl4 O23X 117.1(15) .
O24X Cl4 O25 83.4(10) .
O22 Cl4 O25 108.7(6) .
O24 Cl4 O25 104.7(7) .
O23 Cl4 O25 121.5(9) .
O23X Cl4 O25 101.2(13) .
O24X Cl4 O22X 103.9(13) .
O25X Cl4 O22X 102.2(10) .
O24 Cl4 O22X 83.5(10) .
O23 Cl4 O22X 106.5(13) .
O23X Cl4 O22X 121.8(18) .
O25 Cl4 O22X 126.7(8) .
O29 Cl5 O26 115.6(5) .
O29 Cl5 O28 108.9(4) .
O26 Cl5 O28 109.3(3) .
O29 Cl5 O27 105.4(4) .
O26 Cl5 O27 104.5(4) .
O28 Cl5 O27 113.2(5) .
O32 Cl6 O30 110.2(3) .
O32 Cl6 O31 111.6(4) .
O30 Cl6 O31 109.2(4) .
O32 Cl6 O33 109.5(3) .
O30 Cl6 O33 108.0(3) .
O31 Cl6 O33 108.3(3) .
H34X O34 H34Y 113(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O6 1.964(3) .
Fe1 O8 1.976(3) .
Fe1 N1 2.125(4) .
Fe1 N4 2.136(4) .
Fe1 N3 2.155(4) .
Fe1 N2 2.176(4) .
Fe2 O8 1.970(3) .
Fe2 O6 1.973(3) .
Fe2 N8 2.135(4) .
Fe2 N5 2.148(4) .
Fe2 N7 2.149(4) .
Fe2 N6 2.164(4) .
Fe3 O9 1.970(3) 2_755
Fe3 O9 1.976(3) .
Fe3 N9 2.094(4) .
Fe3 N12 2.098(4) .
Fe3 N10 2.180(4) .
Fe3 N11 2.194(4) .
N1 C8 1.353(7) .
N1 C1 1.360(7) .
N2 C9 1.483(6) .
N2 C10 1.484(6) .
N2 C11 1.505(6) .
N3 C15 1.486(6) .
N3 C13 1.489(7) .
N3 C12 1.506(7) .
N4 C16 1.343(6) .
N4 C23 1.351(6) .
N5 C24 1.351(7) .
N5 C31 1.361(7) .
N6 C32 1.480(7) .
N6 C33 1.490(7) .
N6 C34 1.498(6) .
N7 C35 1.492(7) .
N7 C36 1.493(7) .
N7 C37 1.500(7) .
N8 C45 1.341(6) .
N8 C38 1.360(6) .
N9 C53 1.349(6) .
N9 C46 1.358(6) .
N10 C54 1.479(6) .
N10 C56 1.497(7) .
N10 C55 1.501(7) .
N11 C58 1.485(6) .
N11 C59 1.501(6) .
N11 C57 1.506(6) .
N12 C60 1.341(7) .
N12 C67 1.348(6) .
O1 C4 1.379(6) .
O1 C5 1.459(7) .
O2 C19 1.378(6) .
O2 C20 1.449(8) .
O3 C27 1.365(7) .
O3 C28 1.459(9) .
O4 C41 1.370(7) .
O4 C42 1.401(9) .
O5 C49 1.378(6) .
O5 C50 1.419(7) .
O6 H6 0.98(2) .
O7 C63 1.367(6) .
O7 C64 1.404(7) .
O8 H8 0.98(2) .
O9 Fe3 1.970(3) 2_755
O9 H9 0.98(2) .
C1 C2 1.373(7) .
C1 H1 0.9500 .
C2 C4 1.413(8) .
C2 C3 1.494(8) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C6 1.385(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C8 1.389(7) .
C6 C7 1.513(8) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.501(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.508(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C15 C16 1.503(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.390(7) .
C17 C19 1.397(8) .
C17 C18 1.501(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C21 1.396(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C23 1.372(7) .
C21 C22 1.512(8) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23 0.9500 .
C24 C25 1.380(8) .
C24 H24 0.9500 .
C25 C27 1.409(9) .
C25 C26 1.511(9) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.399(9) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C31 1.375(8) .
C29 C30 1.526(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.488(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.501(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.494(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.391(8) .
C39 C41 1.408(9) .
C39 C40 1.504(8) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C43 1.399(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C45 1.384(7) .
C43 C44 1.516(8) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45 0.9500 .
C46 C47 1.380(7) .
C46 H46 0.9500 .
C47 C49 1.389(8) .
C47 C48 1.503(7) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C51 1.390(7) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C53 1.389(7) .
C51 C52 1.510(7) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.504(7) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.490(9) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.504(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.400(7) .
C61 C63 1.396(8) .
C61 C62 1.499(8) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C65 1.413(8) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C67 1.387(7) .
C65 C66 1.491(8) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67 0.9500 .
N13 C69 1.174(11) .
C68 C69 1.435(13) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
N14 C71 1.141(12) .
C70 C71 1.450(15) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
Cl1 O13 1.433(5) .
Cl1 O11 1.433(4) .
Cl1 O10 1.439(5) .
Cl1 O12 1.442(5) .
Cl2 O16X 1.331(17) .
Cl2 O14 1.374(11) .
Cl2 O17 1.423(7) .
Cl2 O15 1.428(12) .
Cl2 O15X 1.428(18) .
Cl2 O17X 1.492(16) .
Cl2 O14X 1.495(16) .
Cl2 O16 1.524(8) .
Cl3 O20 1.388(7) .
Cl3 O19 1.414(10) .
Cl3 O21 1.462(12) .
Cl3 O18 1.551(14) .
Cl3X O21X 1.319(16) .
Cl3X O18X 1.33(2) .
Cl3X O19X 1.419(15) .
Cl3X O20X 1.63(3) .
Cl4 O24X 1.34(3) .
Cl4 O25X 1.364(14) .
Cl4 O22 1.370(9) .
Cl4 O24 1.434(19) .
Cl4 O23 1.44(2) .
Cl4 O23X 1.46(3) .
Cl4 O25 1.481(9) .
Cl4 O22X 1.553(16) .
Cl5 O29 1.415(5) .
Cl5 O26 1.415(5) .
Cl5 O28 1.419(6) .
Cl5 O27 1.453(6) .
Cl6 O32 1.412(5) .
Cl6 O30 1.414(5) .
Cl6 O31 1.423(5) .
Cl6 O33 1.448(4) .
O34 H34X 0.99(2) .
O34 H34Y 0.99(2) .
