#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311221.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_4311221
loop_
_publ_author_name
'Radovan Herchel'
'Roman Boča'
'Milan Gembický'
'Jozef Kožísek'
'Franz Renz'
_publ_section_title
;
 Spin Crossover in a Tetranuclear Cr(III)-Fe(III)3 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4103
_journal_page_last               4105
_journal_paper_doi               10.1021/ic035374i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C66 H69 Cr Fe3 N15 O6'
_chemical_formula_weight         1387.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.365(5)
_cell_angle_beta                 106.392(5)
_cell_angle_gamma                106.125(5)
_cell_formula_units_Z            2
_cell_length_a                   13.792(5)
_cell_length_b                   17.771(5)
_cell_length_c                   17.835(5)
_cell_measurement_temperature    183(2)
_cell_volume                     3820(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.649
_diffrn_measured_fraction_theta_max 0.649
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3167
_diffrn_reflns_theta_full        15.48
_diffrn_reflns_theta_max         15.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.751
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_refine_diff_density_max         1.697
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      4.254
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.1425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3958
_refine_ls_wR_factor_ref         0.4274
_reflns_number_gt                1648
_reflns_number_total             2209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035374irom20031127_022727.cif
_cod_data_source_block           e:\data\ivana3\milan\iva3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] 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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4311221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.4446 0.0244 0.2422 0.090 Uiso 1 d . . .
C4 C 0.1322 -0.0314 0.1798 0.072 Uiso 1 d . . .
C6 C 0.2861 -0.0923 0.2582 0.076 Uiso 1 d . . .
C8 C 0.2673 -0.0878 0.1033 0.039 Uiso 1 d . . .
N11 N 0.1696 -0.3187 0.0139 0.076 Uiso 1 d D . .
C12 C 0.2223 -0.3113 0.1042 0.110 Uiso 1 d D . .
H12B H 0.2254 -0.2583 0.1384 0.132 Uiso 1 calc R . .
H12A H 0.1737 -0.3560 0.1159 0.132 Uiso 1 calc R . .
C13 C 0.3250 -0.3146 0.1303 0.085 Uiso 1 d . . .
H13B H 0.3260 -0.3636 0.0920 0.101 Uiso 1 calc R . .
H13A H 0.3415 -0.3217 0.1855 0.101 Uiso 1 calc R . .
C14 C 0.4173 -0.2339 0.1349 0.075 Uiso 1 d D . .
H14B H 0.4106 -0.1848 0.1685 0.090 Uiso 1 calc R . .
H14A H 0.4887 -0.2358 0.1642 0.090 Uiso 1 calc R . .
N15 N 0.4162 -0.2235 0.0636 0.073 Uiso 1 d D . .
H15A H 0.4403 -0.2639 0.0416 0.088 Uiso 1 calc R . .
C16 C 0.5145 -0.1362 0.0802 0.063 Uiso 1 d D . .
H16B H 0.5006 -0.0897 0.1114 0.075 Uiso 1 calc R . .
H16A H 0.5838 -0.1372 0.1151 0.075 Uiso 1 calc R . .
C17 C 0.5247 -0.1227 0.0153 0.105 Uiso 1 d . . .
H17B H 0.5361 -0.1712 -0.0148 0.126 Uiso 1 calc R . .
H17A H 0.5937 -0.0753 0.0338 0.126 Uiso 1 calc R . .
C18 C 0.4441 -0.1055 -0.0473 0.146 Uiso 1 d D . .
H18B H 0.4173 -0.0650 -0.0206 0.175 Uiso 1 calc R . .
H18A H 0.4760 -0.0838 -0.0851 0.175 Uiso 1 calc R . .
N19 N 0.3560 -0.1869 -0.0919 0.066 Uiso 1 d D . .
C20 C 0.3365 -0.2175 -0.1601 0.084 Uiso 1 d D . .
H20A H 0.3673 -0.1810 -0.1861 0.100 Uiso 1 calc R . .
C21 C 0.2705 -0.3057 -0.2180 0.090 Uiso 1 d GD . .
C22 C 0.2412 -0.3641 -0.1798 0.089 Uiso 1 d G . .
C23 C 0.1805 -0.4462 -0.2269 0.105 Uiso 1 d G . .
C24 C 0.1491 -0.4697 -0.3122 0.154 Uiso 1 d G . .
C25 C 0.1784 -0.4113 -0.3504 0.151 Uiso 1 d G . .
C26 C 0.2391 -0.3293 -0.3033 0.116 Uiso 1 d G . .
C29 C 0.0450 -0.3326 -0.1534 0.071 Uiso 1 d G . .
C30 C 0.0149 -0.3882 -0.1125 0.071 Uiso 1 d GD . .
C31 C -0.0780 -0.4587 -0.1532 0.157 Uiso 1 d G . .
C32 C -0.1408 -0.4736 -0.2347 0.114 Uiso 1 d G . .
C33 C -0.1107 -0.4180 -0.2756 0.109 Uiso 1 d G . .
C34 C -0.0178 -0.3475 -0.2350 0.120 Uiso 1 d G . .
C35 C 0.0656 -0.3780 -0.0306 0.074 Uiso 1 d D . .
H35A H 0.0299 -0.4113 -0.0042 0.089 Uiso 1 calc R . .
C36 C 0.2978 0.0913 0.1520 0.052 Uiso 1 d . . .
N39 N 0.4213 0.3081 0.1681 0.050 Uiso 1 d D . .
C40 C 0.4617 0.3194 0.2555 0.086 Uiso 1 d D . .
H40B H 0.5388 0.3564 0.2810 0.103 Uiso 1 calc R . .
H40A H 0.4559 0.2656 0.2647 0.103 Uiso 1 calc R . .
C41 C 0.3890 0.3595 0.2953 0.104 Uiso 1 d . . .
H41B H 0.4310 0.3909 0.3543 0.125 Uiso 1 calc R . .
H41A H 0.3689 0.3982 0.2669 0.125 Uiso 1 calc R . .
C42 C 0.2930 0.2953 0.2868 0.099 Uiso 1 d D . .
H42B H 0.2611 0.3176 0.3256 0.119 Uiso 1 calc R . .
H42A H 0.3137 0.2504 0.3032 0.119 Uiso 1 calc R . .
N43 N 0.2108 0.2603 0.2044 0.082 Uiso 1 d D . .
H43A H 0.1777 0.2989 0.1994 0.098 Uiso 1 calc R . .
C44 C 0.1250 0.1864 0.2082 0.072 Uiso 1 d D . .
H44B H 0.1575 0.1453 0.2209 0.086 Uiso 1 calc R . .
H44A H 0.0990 0.2050 0.2526 0.086 Uiso 1 calc R . .
C45 C 0.0388 0.1502 0.1337 0.108 Uiso 1 d . . .
H45B H 0.0074 0.1933 0.1272 0.130 Uiso 1 calc R . .
H45A H -0.0153 0.1070 0.1431 0.130 Uiso 1 calc R . .
C46 C 0.0372 0.1131 0.0541 0.078 Uiso 1 d D . .
H46B H -0.0375 0.0890 0.0128 0.094 Uiso 1 calc R . .
H46A H 0.0687 0.0694 0.0545 0.094 Uiso 1 calc R . .
N47 N 0.1043 0.1824 0.0369 0.074 Uiso 1 d D . .
C48 C 0.0594 0.2116 -0.0145 0.096 Uiso 1 d D . .
H48A H -0.0137 0.1776 -0.0476 0.115 Uiso 1 calc R . .
C49 C 0.0968 0.2870 -0.0336 0.068 Uiso 1 d GD . .
C50 C 0.1846 0.3514 0.0284 0.064 Uiso 1 d G . .
C51 C 0.2197 0.4283 0.0178 0.101 Uiso 1 d G . .
C52 C 0.1669 0.4408 -0.0547 0.096 Uiso 1 d G . .
C53 C 0.0790 0.3764 -0.1166 0.089 Uiso 1 d G . .
C54 C 0.0440 0.2995 -0.1061 0.088 Uiso 1 d G . .
C57 C 0.3650 0.2771 -0.0120 0.069 Uiso 1 d G . .
C58 C 0.4547 0.3403 0.0495 0.065 Uiso 1 d GD . .
C59 C 0.5206 0.4012 0.0293 0.085 Uiso 1 d G . .
C60 C 0.4967 0.3989 -0.0524 0.104 Uiso 1 d G . .
C61 C 0.4069 0.3356 -0.1140 0.114 Uiso 1 d G . .
C62 C 0.3411 0.2748 -0.0938 0.078 Uiso 1 d G . .
C63 C 0.4849 0.3471 0.1372 0.067 Uiso 1 d D . .
H63A H 0.5560 0.3826 0.1734 0.080 Uiso 1 calc R . .
C64 C 0.3203 0.0778 0.3161 0.046 Uiso 1 d . . .
N67 N 0.4510 0.1898 0.5623 0.098 Uiso 1 d D . .
C68 C 0.5026 0.1269 0.5488 0.116 Uiso 1 d D . .
H68B H 0.5787 0.1478 0.5876 0.140 Uiso 1 calc R . .
H68A H 0.5009 0.1112 0.4916 0.140 Uiso 1 calc R . .
C69 C 0.4308 0.0521 0.5660 0.133 Uiso 1 d . . .
H69B H 0.4696 0.0132 0.5716 0.160 Uiso 1 calc R . .
H69A H 0.4242 0.0730 0.6197 0.160 Uiso 1 calc R . .
C70 C 0.3299 0.0093 0.5092 0.117 Uiso 1 d D . .
H70B H 0.2945 -0.0381 0.5250 0.140 Uiso 1 calc R . .
H70A H 0.3349 -0.0127 0.4551 0.140 Uiso 1 calc R . .
N71 N 0.2678 0.0576 0.5022 0.101 Uiso 1 d D . .
H71A H 0.2666 0.0705 0.5552 0.122 Uiso 1 calc R . .
C72 C 0.1322 -0.0071 0.4473 0.170 Uiso 1 d D . .
H72B H 0.1286 -0.0468 0.3974 0.204 Uiso 1 calc R . .
H72A H 0.1080 -0.0394 0.4818 0.204 Uiso 1 calc R . .
C73 C 0.0638 0.0292 0.4246 0.150 Uiso 1 d . . .
H73B H -0.0072 -0.0169 0.3985 0.180 Uiso 1 calc R . .
H73A H 0.0632 0.0607 0.4774 0.180 Uiso 1 calc R . .
C74 C 0.0558 0.0771 0.3800 0.132 Uiso 1 d D . .
H74B H -0.0145 0.0849 0.3703 0.158 Uiso 1 calc R . .
H74A H 0.0582 0.0513 0.3259 0.158 Uiso 1 calc R . .
N75 N 0.1525 0.1648 0.4248 0.149 Uiso 1 d D . .
C76 C 0.1285 0.2312 0.4249 0.126 Uiso 1 d D . .
H76A H 0.0544 0.2235 0.3997 0.151 Uiso 1 calc R . .
C77 C 0.2027 0.3122 0.4588 0.077 Uiso 1 d GD . .
C78 C 0.3145 0.3364 0.4815 0.124 Uiso 1 d G . .
C79 C 0.3785 0.4199 0.5107 0.102 Uiso 1 d G . .
C80 C 0.3307 0.4791 0.5171 0.130 Uiso 1 d G . .
C81 C 0.2189 0.4549 0.4944 0.155 Uiso 1 d G . .
C82 C 0.1549 0.3714 0.4652 0.143 Uiso 1 d G . .
C85 C 0.3527 0.2993 0.6373 0.125 Uiso 1 d G . .
C86 C 0.4635 0.3181 0.6570 0.092 Uiso 1 d GD . .
C87 C 0.5363 0.3936 0.7140 0.131 Uiso 1 d G . .
C88 C 0.4983 0.4502 0.7513 0.133 Uiso 1 d G . .
C89 C 0.3876 0.4314 0.7316 0.144 Uiso 1 d G . .
C90 C 0.3148 0.3560 0.6746 0.115 Uiso 1 d G . .
C91 C 0.5068 0.2573 0.6278 0.123 Uiso 1 d D . .
H91A H 0.5802 0.2661 0.6573 0.148 Uiso 1 calc R . .
N3 N 0.5373 0.0487 0.2548 0.115 Uiso 1 d . . .
N5 N 0.0348 -0.0467 0.1700 0.107 Uiso 1 d . . .
N7 N 0.2808 -0.1448 0.2873 0.117 Uiso 1 d . . .
N9 N 0.2594 -0.1364 0.0468 0.069 Uiso 1 d . . .
N37 N 0.2842 0.1453 0.1276 0.076 Uiso 1 d . . .
N65 N 0.3258 0.1157 0.3816 0.076 Uiso 1 d . . .
Cr1 Cr 0.2963 -0.0018 0.2080 0.059 Uani 1 d . . .
Fe10 Fe 0.2621 -0.2473 -0.0355 0.064 Uani 1 d . . .
Fe38 Fe 0.2615 0.2430 0.1041 0.061 Uani 1 d . . .
Fe66 Fe 0.3041 0.1749 0.4891 0.089 Uani 1 d . . .
O27 O 0.2702 -0.3459 -0.0993 0.067 Uani 1 d . . .
O28 O 0.1282 -0.2614 -0.1158 0.081 Uani 1 d . . .
O55 O 0.2428 0.3445 0.0955 0.066 Uiso 1 d . . .
O56 O 0.2939 0.2221 0.0062 0.052 Uiso 1 d . . .
O83 O 0.3583 0.2781 0.4734 0.130 Uani 1 d . . .
O84 O 0.2786 0.2240 0.5877 0.094 Uani 1 d . . .
H23A H 0.1601 -0.4918 -0.1980 0.100 Uiso 1 d . . .
H24A H 0.1041 -0.5331 -0.3496 0.100 Uiso 1 d . . .
H25A H 0.1547 -0.4286 -0.4171 0.100 Uiso 1 d . . .
H26A H 0.2613 -0.2827 -0.3331 0.100 Uiso 1 d . . .
H31A H -0.1024 -0.5025 -0.1219 0.100 Uiso 1 d . . .
H32A H -0.2139 -0.5286 -0.2667 0.100 Uiso 1 d . . .
H33A H -0.1605 -0.4295 -0.3391 0.100 Uiso 1 d . . .
H34A H 0.0045 -0.3041 -0.2665 0.100 Uiso 1 d . . .
H51A H 0.2874 0.4779 0.0654 0.100 Uiso 1 d . . .
H52A H 0.1931 0.4994 -0.0638 0.100 Uiso 1 d . . .
H53A H 0.0370 0.3845 -0.1734 0.100 Uiso 1 d . . .
H54A H -0.0249 0.2481 -0.1538 0.100 Uiso 1 d . . .
H59A H 0.5886 0.4497 0.0778 0.100 Uiso 1 d . . .
H60A H 0.5456 0.4469 -0.0671 0.100 Uiso 1 d . . .
H61A H 0.3870 0.3344 -0.1770 0.100 Uiso 1 d . . .
H62A H 0.2712 0.2246 -0.1420 0.100 Uiso 1 d . . .
H79A H 0.4670 0.4407 0.5276 0.100 Uiso 1 d . . .
H80A H 0.3811 0.5452 0.5397 0.100 Uiso 1 d . . .
H81A H 0.1823 0.5013 0.4995 0.100 Uiso 1 d . . .
H82A H 0.0694 0.3528 0.4472 0.100 Uiso 1 d . . .
H87A H 0.6189 0.4066 0.7288 0.100 Uiso 1 d . . .
H88A H 0.5526 0.5083 0.7946 0.100 Uiso 1 d . . .
H89A H 0.3560 0.4758 0.7601 0.100 Uiso 1 d . . .
H90A H 0.2256 0.3414 0.6598 0.100 Uiso 1 d . . .
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'
Cr Cr 0.3209 0.6236 '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'
O O 0.0106 0.0060 '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
N3 C2 Cr1 168.6 . . ?
N5 C4 Cr1 174.5 . . ?
N7 C6 Cr1 179.6 . . ?
N9 C8 Cr1 174.3 . . ?
C35 N11 C12 117.7 . . ?
C35 N11 Fe10 124.8 . . ?
C12 N11 Fe10 117.2 . . ?
C13 C12 N11 118.3 . . ?
C12 C13 C14 113.2 . . ?
N15 C14 C13 116.0 . . ?
C14 N15 C16 109.4 . . ?
C14 N15 Fe10 120.8 . . ?
C16 N15 Fe10 114.5 . . ?
C17 C16 N15 114.5 . . ?
C16 C17 C18 125.1 . . ?
N19 C18 C17 103.9 . . ?
C20 N19 C18 120.0 . . ?
C20 N19 Fe10 117.8 . . ?
C18 N19 Fe10 122.2 . . ?
N19 C20 C21 132.6 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C20 115.4 . . ?
C26 C21 C20 124.6 . . ?
O27 C22 C23 117.2 . . ?
O27 C22 C21 122.8 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
O28 C29 C30 122.4 . . ?
O28 C29 C34 117.4 . . ?
C30 C29 C34 120.0 . . ?
C35 C30 C31 114.1 . . ?
C35 C30 C29 125.7 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C29 120.0 . . ?
C30 C35 N11 120.2 . . ?
N37 C36 Cr1 166.9 . . ?
C63 N39 C40 118.7 . . ?
C63 N39 Fe38 123.3 . . ?
C40 N39 Fe38 117.5 . . ?
N39 C40 C41 107.3 . . ?
C42 C41 C40 109.4 . . ?
C41 C42 N43 114.6 . . ?
C42 N43 C44 104.8 . . ?
C42 N43 Fe38 118.2 . . ?
C44 N43 Fe38 117.9 . . ?
C45 C44 N43 110.2 . . ?
C44 C45 C46 129.3 . . ?
C45 C46 N47 103.3 . . ?
C48 N47 C46 119.0 . . ?
C48 N47 Fe38 117.8 . . ?
C46 N47 Fe38 122.5 . . ?
N47 C48 C49 132.6 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48 116.3 . . ?
C54 C49 C48 123.4 . . ?
O55 C50 C51 115.4 . . ?
O55 C50 C49 124.5 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C49 120.0 . . ?
O56 C57 C58 121.3 . . ?
O56 C57 C62 118.3 . . ?
C58 C57 C62 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 C63 116.9 . . ?
C57 C58 C63 123.1 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C57 120.0 . . ?
N39 C63 C58 124.3 . . ?
N65 C64 Cr1 171.0 . . ?
C91 N67 C68 117.3 . . ?
C91 N67 Fe66 119.9 . . ?
C68 N67 Fe66 122.8 . . ?
N67 C68 C69 103.3 . . ?
C70 C69 C68 116.8 . . ?
C69 C70 N71 111.9 . . ?
C70 N71 C72 108.4 . . ?
C70 N71 Fe66 129.7 . . ?
C72 N71 Fe66 113.7 . . ?
C73 C72 N71 116.3 . . ?
C74 C73 C72 134.4 . . ?
C73 C74 N75 110.5 . . ?
C76 N75 C74 117.8 . . ?
C76 N75 Fe66 120.2 . . ?
C74 N75 Fe66 121.7 . . ?
N75 C76 C77 125.5 . . ?
C78 C77 C82 120.0 . . ?
C78 C77 C76 126.1 . . ?
C82 C77 C76 113.8 . . ?
O83 C78 C79 121.2 . . ?
O83 C78 C77 118.8 . . ?
C79 C78 C77 120.0 . . ?
C78 C79 C80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C81 C82 C77 120.0 . . ?
O84 C85 C90 117.4 . . ?
O84 C85 C86 122.3 . . ?
C90 C85 C86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 C91 117.8 . . ?
C85 C86 C91 121.7 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C85 C90 C89 120.0 . . ?
N67 C91 C86 124.6 . . ?
C8 N9 Fe10 163.0 . . ?
C36 N37 Fe38 171.0 . . ?
C64 N65 Fe66 169.5 . . ?
C2 Cr1 C6 88.9 . . ?
C2 Cr1 C8 93.4 . . ?
C6 Cr1 C8 86.0 . . ?
C2 Cr1 C64 88.2 . . ?
C6 Cr1 C64 90.1 . . ?
C8 Cr1 C64 175.7 . . ?
C2 Cr1 C4 175.1 . . ?
C6 Cr1 C4 87.7 . . ?
C8 Cr1 C4 89.9 . . ?
C64 Cr1 C4 88.3 . . ?
C2 Cr1 C36 94.2 . . ?
C6 Cr1 C36 176.9 . . ?
C8 Cr1 C36 93.4 . . ?
C64 Cr1 C36 90.5 . . ?
C4 Cr1 C36 89.2 . . ?
O28 Fe10 O27 92.7 . . ?
O28 Fe10 N11 85.9 . . ?
O27 Fe10 N11 88.8 . . ?
O28 Fe10 N19 94.5 . . ?
O27 Fe10 N19 85.2 . . ?
N11 Fe10 N19 174.0 . . ?
O28 Fe10 N9 91.2 . . ?
O27 Fe10 N9 175.4 . . ?
N11 Fe10 N9 88.9 . . ?
N19 Fe10 N9 97.1 . . ?
O28 Fe10 N15 175.9 . . ?
O27 Fe10 N15 91.4 . . ?
N11 Fe10 N15 93.6 . . ?
N19 Fe10 N15 86.4 . . ?
N9 Fe10 N15 84.7 . . ?
O56 Fe38 O55 93.4 . . ?
O56 Fe38 N37 93.2 . . ?
O55 Fe38 N37 172.8 . . ?
O56 Fe38 N47 89.7 . . ?
O55 Fe38 N47 89.2 . . ?
N37 Fe38 N47 93.6 . . ?
O56 Fe38 N39 88.3 . . ?
O55 Fe38 N39 88.6 . . ?
N37 Fe38 N39 88.8 . . ?
N47 Fe38 N39 176.9 . . ?
O56 Fe38 N43 174.6 . . ?
O55 Fe38 N43 86.4 . . ?
N37 Fe38 N43 87.3 . . ?
N47 Fe38 N43 84.9 . . ?
N39 Fe38 N43 97.0 . . ?
O83 Fe66 O84 93.0 . . ?
O83 Fe66 N67 91.0 . . ?
O84 Fe66 N67 88.1 . . ?
O83 Fe66 N75 89.3 . . ?
O84 Fe66 N75 86.3 . . ?
N67 Fe66 N75 174.3 . . ?
O83 Fe66 N71 169.8 . . ?
O84 Fe66 N71 94.2 . . ?
N67 Fe66 N71 82.1 . . ?
N75 Fe66 N71 98.3 . . ?
O83 Fe66 N65 89.8 . . ?
O84 Fe66 N65 177.0 . . ?
N67 Fe66 N65 93.0 . . ?
N75 Fe66 N65 92.7 . . ?
N71 Fe66 N65 83.1 . . ?
C22 O27 Fe10 120.2 . . ?
C29 O28 Fe10 124.5 . . ?
C50 O55 Fe38 123.4 . . ?
C57 O56 Fe38 125.4 . . ?
C78 O83 Fe66 124.4 . . ?
C85 O84 Fe66 115.8 . . ?
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
C2 N3 1.1669 . ?
C2 Cr1 1.8483 . ?
C4 N5 1.2465 . ?
C4 Cr1 2.0585 . ?
C6 N7 1.1558 . ?
C6 Cr1 1.9931 . ?
C8 N9 1.1351 . ?
C8 Cr1 1.9985 . ?
N11 C35 1.3992 . ?
N11 C12 1.5275 . ?
N11 Fe10 2.0557 . ?
C12 C13 1.3821 . ?
C13 C14 1.6012 . ?
C14 N15 1.3189 . ?
N15 C16 1.6564 . ?
N15 Fe10 2.2088 . ?
C16 C17 1.2684 . ?
C17 C18 1.4862 . ?
C18 N19 1.4790 . ?
N19 C20 1.1406 . ?
N19 Fe10 2.0651 . ?
C20 C21 1.5277 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 O27 1.3158 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C29 O28 1.3270 . ?
C29 C30 1.3899 . ?
C29 C34 1.3902 . ?
C30 C35 1.3766 . ?
C30 C31 1.3897 . ?
C31 C32 1.3899 . ?
C32 C33 1.3901 . ?
C33 C34 1.3901 . ?
C36 N37 1.1750 . ?
C36 Cr1 2.1051 . ?
N39 C63 1.2854 . ?
N39 C40 1.4471 . ?
N39 Fe38 2.0236 . ?
C40 C41 1.6133 . ?
C41 C42 1.4327 . ?
C42 N43 1.4527 . ?
N43 C44 1.5328 . ?
N43 Fe38 2.0911 . ?
C44 C45 1.3815 . ?
C45 C46 1.4228 . ?
C46 N47 1.4673 . ?
N47 C48 1.2465 . ?
N47 Fe38 1.9959 . ?
C48 C49 1.4450 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 O55 1.2917 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C57 O56 1.3443 . ?
C57 C58 1.3901 . ?
C57 C62 1.3902 . ?
C58 C59 1.3900 . ?
C58 C63 1.4679 . ?
C59 C60 1.3899 . ?
C60 C61 1.3901 . ?
C61 C62 1.3895 . ?
C64 N65 1.1885 . ?
C64 Cr1 2.0099 . ?
N67 C91 1.3326 . ?
N67 C68 1.4963 . ?
N67 Fe66 1.9853 . ?
C68 C69 1.5669 . ?
C69 C70 1.3512 . ?
C70 N71 1.3707 . ?
N71 C72 1.7513 . ?
N71 Fe66 2.0846 . ?
C72 C73 1.3054 . ?
C73 C74 1.2897 . ?
C74 N75 1.5987 . ?
N75 C76 1.3114 . ?
N75 Fe66 2.0172 . ?
C76 C77 1.3941 . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 O83 1.3380 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C85 O84 1.3572 . ?
C85 C90 1.3897 . ?
C85 C86 1.3903 . ?
C86 C87 1.3902 . ?
C86 C91 1.4456 . ?
C87 C88 1.3898 . ?
C88 C89 1.3899 . ?
C89 C90 1.3900 . ?
N9 Fe10 2.2075 . ?
N37 Fe38 1.9565 . ?
N65 Fe66 2.1212 . ?
Fe10 O28 1.9033 . ?
Fe10 O27 1.9235 . ?
Fe38 O56 1.9079 . ?
Fe38 O55 1.9224 . ?
Fe66 O83 1.8917 . ?
Fe66 O84 1.9605 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 N11 C12 C13 127.6 . . . . ?
Fe10 N11 C12 C13 -47.4 . . . . ?
N11 C12 C13 C14 71.2 . . . . ?
C12 C13 C14 N15 -69.2 . . . . ?
C13 C14 N15 C16 178.4 . . . . ?
C13 C14 N15 Fe10 42.3 . . . . ?
C14 N15 C16 C17 176.0 . . . . ?
Fe10 N15 C16 C17 -44.8 . . . . ?
N15 C16 C17 C18 67.0 . . . . ?
C16 C17 C18 N19 -74.3 . . . . ?
C17 C18 N19 C20 -116.0 . . . . ?
C17 C18 N19 Fe10 65.6 . . . . ?
C18 N19 C20 C21 164.8 . . . . ?
Fe10 N19 C20 C21 -16.8 . . . . ?
N19 C20 C21 C22 -11.6 . . . . ?
N19 C20 C21 C26 168.1 . . . . ?
C26 C21 C22 O27 178.7 . . . . ?
C20 C21 C22 O27 -1.6 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C23 179.7 . . . . ?
O27 C22 C23 C24 -178.8 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C20 C21 C26 C25 -179.6 . . . . ?
O28 C29 C30 C35 -0.6 . . . . ?
C34 C29 C30 C35 -175.4 . . . . ?
O28 C29 C30 C31 174.8 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C35 C30 C31 C32 175.9 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
O28 C29 C34 C33 -175.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C31 C30 C35 N11 168.4 . . . . ?
C29 C30 C35 N11 -16.1 . . . . ?
C12 N11 C35 C30 -179.0 . . . . ?
Fe10 N11 C35 C30 -4.4 . . . . ?
C63 N39 C40 C41 117.9 . . . . ?
Fe38 N39 C40 C41 -54.4 . . . . ?
N39 C40 C41 C42 85.0 . . . . ?
C40 C41 C42 N43 -75.8 . . . . ?
C41 C42 N43 C44 172.4 . . . . ?
C41 C42 N43 Fe38 38.8 . . . . ?
C42 N43 C44 C45 176.8 . . . . ?
Fe38 N43 C44 C45 -49.4 . . . . ?
N43 C44 C45 C46 60.9 . . . . ?
C44 C45 C46 N47 -64.6 . . . . ?
C45 C46 N47 C48 -106.9 . . . . ?
C45 C46 N47 Fe38 63.7 . . . . ?
C46 N47 C48 C49 166.1 . . . . ?
Fe38 N47 C48 C49 -4.9 . . . . ?
N47 C48 C49 C50 -22.4 . . . . ?
N47 C48 C49 C54 163.5 . . . . ?
C54 C49 C50 O55 -175.6 . . . . ?
C48 C49 C50 O55 10.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C48 C49 C50 C51 -174.3 . . . . ?
O55 C50 C51 C52 176.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C48 C49 C54 C53 173.9 . . . . ?
O56 C57 C58 C59 -173.3 . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
O56 C57 C58 C63 6.5 . . . . ?
C62 C57 C58 C63 179.8 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C63 C58 C59 C60 -179.8 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
O56 C57 C62 C61 173.5 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C40 N39 C63 C58 179.1 . . . . ?
Fe38 N39 C63 C58 -9.1 . . . . ?
C59 C58 C63 N39 163.7 . . . . ?
C57 C58 C63 N39 -16.1 . . . . ?
C91 N67 C68 C69 111.2 . . . . ?
Fe66 N67 C68 C69 -67.3 . . . . ?
N67 C68 C69 C70 71.4 . . . . ?
C68 C69 C70 N71 -62.5 . . . . ?
C69 C70 N71 C72 -165.9 . . . . ?
C69 C70 N71 Fe66 48.3 . . . . ?
C70 N71 C72 C73 -170.4 . . . . ?
Fe66 N71 C72 C73 -18.6 . . . . ?
N71 C72 C73 C74 58.5 . . . . ?
C72 C73 C74 N75 -67.8 . . . . ?
C73 C74 N75 C76 -135.9 . . . . ?
C73 C74 N75 Fe66 38.1 . . . . ?
C74 N75 C76 C77 -178.1 . . . . ?
Fe66 N75 C76 C77 7.9 . . . . ?
N75 C76 C77 C78 15.2 . . . . ?
N75 C76 C77 C82 -168.0 . . . . ?
C82 C77 C78 O83 -178.9 . . . . ?
C76 C77 C78 O83 -2.3 . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
C76 C77 C78 C79 176.6 . . . . ?
O83 C78 C79 C80 178.8 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C77 0.0 . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
C76 C77 C82 C81 -177.0 . . . . ?
O84 C85 C86 C87 -174.1 . . . . ?
C90 C85 C86 C87 0.0 . . . . ?
O84 C85 C86 C91 -2.0 . . . . ?
C90 C85 C86 C91 172.1 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C91 C86 C87 C88 -172.4 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
O84 C85 C90 C89 174.4 . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
C88 C89 C90 C85 0.0 . . . . ?
C68 N67 C91 C86 -170.3 . . . . ?
Fe66 N67 C91 C86 8.2 . . . . ?
C87 C86 C91 N67 -166.0 . . . . ?
C85 C86 C91 N67 21.7 . . . . ?
Cr1 C8 N9 Fe10 50.7 . . . . ?
Cr1 C36 N37 Fe38 40.7 . . . . ?
Cr1 C64 N65 Fe66 -55.9 . . . . ?
N3 C2 Cr1 C6 165.9 . . . . ?
N3 C2 Cr1 C8 80.0 . . . . ?
N3 C2 Cr1 C64 -104.0 . . . . ?
N3 C2 Cr1 C4 -147.5 . . . . ?
N3 C2 Cr1 C36 -13.6 . . . . ?
N7 C6 Cr1 C2 -30.4 . . . . ?
N7 C6 Cr1 C8 63.0 . . . . ?
N7 C6 Cr1 C64 -118.6 . . . . ?
N7 C6 Cr1 C4 153.1 . . . . ?
N7 C6 Cr1 C36 141.3 . . . . ?
N9 C8 Cr1 C2 15.8 . . . . ?
N9 C8 Cr1 C6 -72.9 . . . . ?
N9 C8 Cr1 C64 -95.1 . . . . ?
N9 C8 Cr1 C4 -160.6 . . . . ?
N9 C8 Cr1 C36 110.1 . . . . ?
N65 C64 Cr1 C2 -120.2 . . . . ?
N65 C64 Cr1 C6 -31.2 . . . . ?
N65 C64 Cr1 C8 -9.1 . . . . ?
N65 C64 Cr1 C4 56.5 . . . . ?
N65 C64 Cr1 C36 145.7 . . . . ?
N5 C4 Cr1 C2 22.6 . . . . ?
N5 C4 Cr1 C6 69.3 . . . . ?
N5 C4 Cr1 C8 155.3 . . . . ?
N5 C4 Cr1 C64 -20.9 . . . . ?
N5 C4 Cr1 C36 -111.4 . . . . ?
N37 C36 Cr1 C2 -138.6 . . . . ?
N37 C36 Cr1 C6 49.7 . . . . ?
N37 C36 Cr1 C8 127.8 . . . . ?
N37 C36 Cr1 C64 -50.4 . . . . ?
N37 C36 Cr1 C4 37.9 . . . . ?
C35 N11 Fe10 O28 26.9 . . . . ?
C12 N11 Fe10 O28 -158.4 . . . . ?
C35 N11 Fe10 O27 -65.9 . . . . ?
C12 N11 Fe10 O27 108.8 . . . . ?
C35 N11 Fe10 N19 -67.1 . . . . ?
C12 N11 Fe10 N19 107.5 . . . . ?
C35 N11 Fe10 N9 118.2 . . . . ?
C12 N11 Fe10 N9 -67.2 . . . . ?
C35 N11 Fe10 N15 -157.2 . . . . ?
C12 N11 Fe10 N15 17.5 . . . . ?
C20 N19 Fe10 O28 -51.9 . . . . ?
C18 N19 Fe10 O28 126.5 . . . . ?
C20 N19 Fe10 O27 40.5 . . . . ?
C18 N19 Fe10 O27 -141.1 . . . . ?
C20 N19 Fe10 N11 41.7 . . . . ?
C18 N19 Fe10 N11 -139.9 . . . . ?
C20 N19 Fe10 N9 -143.6 . . . . ?
C18 N19 Fe10 N9 34.8 . . . . ?
C20 N19 Fe10 N15 132.2 . . . . ?
C18 N19 Fe10 N15 -49.5 . . . . ?
C8 N9 Fe10 O28 139.8 . . . . ?
C8 N9 Fe10 O27 -6.8 . . . . ?
C8 N9 Fe10 N11 53.8 . . . . ?
C8 N9 Fe10 N19 -125.6 . . . . ?
C8 N9 Fe10 N15 -39.8 . . . . ?
C14 N15 Fe10 O28 63.7 . . . . ?
C16 N15 Fe10 O28 -70.4 . . . . ?
C14 N15 Fe10 O27 -108.2 . . . . ?
C16 N15 Fe10 O27 117.7 . . . . ?
C14 N15 Fe10 N11 -19.3 . . . . ?
C16 N15 Fe10 N11 -153.4 . . . . ?
C14 N15 Fe10 N19 166.7 . . . . ?
C16 N15 Fe10 N19 32.6 . . . . ?
C14 N15 Fe10 N9 69.2 . . . . ?
C16 N15 Fe10 N9 -64.9 . . . . ?
C36 N37 Fe38 O56 166.6 . . . . ?
C36 N37 Fe38 O55 9.4 . . . . ?
C36 N37 Fe38 N47 -103.5 . . . . ?
C36 N37 Fe38 N39 78.3 . . . . ?
C36 N37 Fe38 N43 -18.7 . . . . ?
C48 N47 Fe38 O56 -63.8 . . . . ?
C46 N47 Fe38 O56 125.5 . . . . ?
C48 N47 Fe38 O55 29.6 . . . . ?
C46 N47 Fe38 O55 -141.1 . . . . ?
C48 N47 Fe38 N37 -157.0 . . . . ?
C46 N47 Fe38 N37 32.3 . . . . ?
C48 N47 Fe38 N39 -13.4 . . . . ?
C46 N47 Fe38 N39 175.9 . . . . ?
C48 N47 Fe38 N43 116.0 . . . . ?
C46 N47 Fe38 N43 -54.7 . . . . ?
C63 N39 Fe38 O56 29.8 . . . . ?
C40 N39 Fe38 O56 -158.3 . . . . ?
C63 N39 Fe38 O55 -63.6 . . . . ?
C40 N39 Fe38 O55 108.3 . . . . ?
C63 N39 Fe38 N37 123.1 . . . . ?
C40 N39 Fe38 N37 -65.0 . . . . ?
C63 N39 Fe38 N47 -20.7 . . . . ?
C40 N39 Fe38 N47 151.3 . . . . ?
C63 N39 Fe38 N43 -149.8 . . . . ?
C40 N39 Fe38 N43 22.1 . . . . ?
C42 N43 Fe38 O56 173.1 . . . . ?
C44 N43 Fe38 O56 45.4 . . . . ?
C42 N43 Fe38 O55 -99.3 . . . . ?
C44 N43 Fe38 O55 133.1 . . . . ?
C42 N43 Fe38 N37 77.4 . . . . ?
C44 N43 Fe38 N37 -50.3 . . . . ?
C42 N43 Fe38 N47 171.3 . . . . ?
C44 N43 Fe38 N47 43.6 . . . . ?
C42 N43 Fe38 N39 -11.1 . . . . ?
C44 N43 Fe38 N39 -138.8 . . . . ?
C91 N67 Fe66 O83 54.8 . . . . ?
C68 N67 Fe66 O83 -126.7 . . . . ?
C91 N67 Fe66 O84 -38.1 . . . . ?
C68 N67 Fe66 O84 140.3 . . . . ?
C91 N67 Fe66 N75 -37.9 . . . . ?
C68 N67 Fe66 N75 140.5 . . . . ?
C91 N67 Fe66 N71 -132.6 . . . . ?
C68 N67 Fe66 N71 45.8 . . . . ?
C91 N67 Fe66 N65 144.7 . . . . ?
C68 N67 Fe66 N65 -36.9 . . . . ?
C76 N75 Fe66 O83 -29.3 . . . . ?
C74 N75 Fe66 O83 156.9 . . . . ?
C76 N75 Fe66 O84 63.8 . . . . ?
C74 N75 Fe66 O84 -110.1 . . . . ?
C76 N75 Fe66 N67 63.5 . . . . ?
C74 N75 Fe66 N67 -110.3 . . . . ?
C76 N75 Fe66 N71 157.5 . . . . ?
C74 N75 Fe66 N71 -16.3 . . . . ?
C76 N75 Fe66 N65 -119.1 . . . . ?
C74 N75 Fe66 N65 67.1 . . . . ?
C70 N71 Fe66 O83 12.4 . . . . ?
C72 N71 Fe66 O83 -131.9 . . . . ?
C70 N71 Fe66 O84 -122.4 . . . . ?
C72 N71 Fe66 O84 93.2 . . . . ?
C70 N71 Fe66 N67 -35.0 . . . . ?
C72 N71 Fe66 N67 -179.3 . . . . ?
C70 N71 Fe66 N75 150.7 . . . . ?
C72 N71 Fe66 N75 6.4 . . . . ?
C70 N71 Fe66 N65 59.0 . . . . ?
C72 N71 Fe66 N65 -85.3 . . . . ?
C64 N65 Fe66 O83 -109.3 . . . . ?
C64 N65 Fe66 O84 49.9 . . . . ?
C64 N65 Fe66 N67 159.7 . . . . ?
C64 N65 Fe66 N75 -20.0 . . . . ?
C64 N65 Fe66 N71 78.0 . . . . ?
C23 C22 O27 Fe10 -138.0 . . . . ?
C21 C22 O27 Fe10 43.3 . . . . ?
O28 Fe10 O27 C22 40.1 . . . . ?
N11 Fe10 O27 C22 125.9 . . . . ?
N19 Fe10 O27 C22 -54.2 . . . . ?
N9 Fe10 O27 C22 -173.4 . . . . ?
N15 Fe10 O27 C22 -140.5 . . . . ?
C30 C29 O28 Fe10 39.6 . . . . ?
C34 C29 O28 Fe10 -145.5 . . . . ?
O27 Fe10 O28 C29 44.6 . . . . ?
N11 Fe10 O28 C29 -44.0 . . . . ?
N19 Fe10 O28 C29 130.0 . . . . ?
N9 Fe10 O28 C29 -132.8 . . . . ?
N15 Fe10 O28 C29 -127.3 . . . . ?
C51 C50 O55 Fe38 -148.5 . . . . ?
C49 C50 O55 Fe38 27.3 . . . . ?
O56 Fe38 O55 C50 47.9 . . . . ?
N37 Fe38 O55 C50 -154.8 . . . . ?
N47 Fe38 O55 C50 -41.7 . . . . ?
N39 Fe38 O55 C50 136.2 . . . . ?
N43 Fe38 O55 C50 -126.7 . . . . ?
C58 C57 O56 Fe38 29.0 . . . . ?
C62 C57 O56 Fe38 -144.3 . . . . ?
O55 Fe38 O56 C57 48.2 . . . . ?
N37 Fe38 O56 C57 -129.0 . . . . ?
N47 Fe38 O56 C57 137.4 . . . . ?
N39 Fe38 O56 C57 -40.3 . . . . ?
N43 Fe38 O56 C57 135.6 . . . . ?
C79 C78 O83 Fe66 146.8 . . . . ?
C77 C78 O83 Fe66 -34.4 . . . . ?
O84 Fe66 O83 C78 -42.6 . . . . ?
N67 Fe66 O83 C78 -130.7 . . . . ?
N75 Fe66 O83 C78 43.6 . . . . ?
N71 Fe66 O83 C78 -177.6 . . . . ?
N65 Fe66 O83 C78 136.3 . . . . ?
C90 C85 O84 Fe66 142.7 . . . . ?
C86 C85 O84 Fe66 -43.0 . . . . ?
O83 Fe66 O84 C85 -36.3 . . . . ?
N67 Fe66 O84 C85 54.6 . . . . ?
N75 Fe66 O84 C85 -125.4 . . . . ?
N71 Fe66 O84 C85 136.5 . . . . ?
N65 Fe66 O84 C85 164.5 . . . . ?
