#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:48:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180236 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112200.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_7112200
loop_
_publ_author_name
'Yoshihiro Sekine'
'Masayuki Nihei'
'Reiji Kumai'
'Hironori Nakao'
'Youichi Murakami'
'Hiroki Oshio'
_publ_section_title
;
 X-ray-induced phase transitions by selective excitation of heterometal
 ions in a cyanide-bridged Fe-Co molecular square
;
_journal_name_full               Chem.Commun.
_journal_page_first              4050
_journal_paper_doi               10.1039/C3CC48820A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C108 H140 B2 Co2 Fe2 N26, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C110 H148 B2 Co2 F12 Fe2 N26 O2 P2'
_chemical_formula_weight         2407.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 115.207(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.639(2)
_cell_length_b                   19.1926(16)
_cell_length_c                   29.908(2)
_cell_measurement_temperature    14(2)
_cell_volume                     12796.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      14(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'IP area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19994
_diffrn_reflns_theta_full        36.91
_diffrn_reflns_theta_max         36.91
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.7647
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.896
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.446
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         9517
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.1070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3193
_refine_ls_wR_factor_ref         0.3334
_reflns_number_gt                7770
_reflns_number_total             9517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48820a.txt
_cod_data_source_block           a_x-ray
_cod_original_cell_volume        12796.4(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112200
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
Co1 Co 0.33004(3) 0.60723(3) 0.04889(3) 0.0631(3) Uani 1 1 d . . .
Fe1 Fe 0.38219(3) 0.82870(5) -0.01571(3) 0.0751(4) Uani 1 1 d . . .
P1 P 0.2500 0.2500 1.0000 0.0979(9) Uani 1 2 d S . .
N1 N 0.3577(2) 0.6865(3) 0.01961(19) 0.0760(13) Uani 1 1 d . . .
N2 N 0.24665(19) 0.6441(2) 0.02929(18) 0.0657(11) Uani 1 1 d . . .
N3 N 0.4207(2) 0.8685(3) 0.0937(3) 0.0875(15) Uani 1 1 d . . .
N4 N 0.3941(2) 0.9275(3) -0.0326(2) 0.0823(14) Uani 1 1 d . . .
N5 N 0.4216(2) 0.9374(3) -0.0641(2) 0.0933(17) Uani 1 1 d . . .
N6 N 0.4676(2) 0.8078(3) -0.0066(2) 0.0827(14) Uani 1 1 d . . .
N7 N 0.4823(2) 0.8293(3) -0.0445(2) 0.0882(15) Uani 1 1 d . . .
N8 N 0.35299(19) 0.8007(3) -0.08801(18) 0.0733(12) Uani 1 1 d . . .
N9 N 0.3812(2) 0.8297(3) -0.1154(2) 0.0840(15) Uani 1 1 d . . .
N10 N 0.3098(2) 0.5317(3) 0.0886(2) 0.0786(13) Uani 1 1 d . . .
N11 N 0.3562(2) 0.6563(2) 0.11570(18) 0.0670(11) Uani 1 1 d . . .
N12 N 0.4069(2) 0.5518(2) 0.06346(19) 0.0736(12) Uani 1 1 d . . .
N13 N 0.3053(2) 0.5484(2) -0.0137(2) 0.0743(12) Uani 1 1 d . . .
F1 F 0.1963(4) 0.2284(8) 0.9479(4) 0.114(5) Uani 0.58(3) 1 d P A 1
F2 F 0.2733(10) 0.1761(13) 1.0152(10) 0.140(8) Uani 0.58(3) 1 d PU A 1
F3 F 0.2904(6) 0.2479(14) 0.9707(5) 0.133(6) Uani 0.58(3) 1 d P A 1
P2 P 0.0000 0.9829(3) 0.7500 0.1564(17) Uani 1 2 d SDU . .
F1D F 0.1946(9) 0.2191(10) 1.0082(16) 0.141(11) Uani 0.42(3) 1 d P A 2
F2D F 0.2049(16) 0.2476(13) 0.9473(11) 0.27(2) Uani 0.42(3) 1 d P A 2
F3D F 0.2705(8) 0.1642(16) 1.0102(9) 0.113(9) Uani 0.42(3) 1 d P A 2
F4 F 0.0627(7) 1.0083(12) 0.7986(7) 0.110(8) Uani 0.255(18) 1 d PDU B 3
F5 F -0.0284(12) 1.0337(11) 0.7743(9) 0.121(9) Uani 0.255(18) 1 d PDU B 3
F6 F 0.0016(14) 0.9125(11) 0.7749(12) 0.131(9) Uani 0.255(18) 1 d PDU . 3
F4D F 0.0140(14) 1.0537(9) 0.7859(7) 0.296(14) Uani 0.745(18) 1 d P B 4
F5D F 0.0571(6) 0.9823(11) 0.7373(4) 0.224(8) Uani 0.745(18) 1 d PDU B 4
F6D F 0.0334(7) 0.9343(10) 0.7942(4) 0.208(9) Uani 0.745(18) 1 d P B 4
C1 C 0.3696(2) 0.7388(4) 0.0046(2) 0.0729(15) Uani 1 1 d . . .
C2 C 0.1975(2) 0.6531(3) 0.0242(2) 0.0688(14) Uani 1 1 d . . .
C3 C 0.4079(3) 0.8542(3) 0.0522(3) 0.0792(16) Uani 1 1 d . . .
C4 C 0.3839(3) 0.9915(4) -0.0181(3) 0.093(2) Uani 1 1 d . . .
C5 C 0.4061(4) 1.0427(4) -0.0401(4) 0.114(3) Uani 1 1 d . . .
H5 H 0.4051 1.0918 -0.0362 0.136 Uiso 1 1 calc R . .
C6 C 0.4293(3) 1.0075(4) -0.0683(4) 0.109(3) Uani 1 1 d . . .
C7 C 0.5145(2) 0.7707(3) 0.0267(3) 0.0819(17) Uani 1 1 d . . .
C8 C 0.5599(2) 0.7691(4) 0.0091(3) 0.088(2) Uani 1 1 d . . .
H8 H 0.5978 0.7468 0.0246 0.106 Uiso 1 1 calc R . .
C9 C 0.5386(3) 0.8062(4) -0.0344(3) 0.0891(19) Uani 1 1 d . . .
C10 C 0.3088(2) 0.7606(3) -0.1196(2) 0.0678(13) Uani 1 1 d . . .
C11 C 0.3076(3) 0.7647(3) -0.1668(2) 0.0765(15) Uani 1 1 d . . .
H11 H 0.2800 0.7423 -0.1960 0.092 Uiso 1 1 calc R . .
C12 C 0.3544(3) 0.8079(4) -0.1623(3) 0.0834(17) Uani 1 1 d . . .
C13 C 0.2890(3) 0.4677(3) 0.0737(3) 0.0898(19) Uani 1 1 d . . .
H13 H 0.2862 0.4520 0.0426 0.108 Uiso 1 1 calc R . .
C14 C 0.2714(5) 0.4231(5) 0.1010(4) 0.133(4) Uani 1 1 d . . .
H14 H 0.2557 0.3784 0.0885 0.160 Uiso 1 1 calc R . .
C15 C 0.2768(6) 0.4446(5) 0.1479(4) 0.146(4) Uani 1 1 d . D .
C16 C 0.2964(5) 0.5112(5) 0.1617(3) 0.116(3) Uani 1 1 d . . .
H16 H 0.2973 0.5291 0.1916 0.139 Uiso 1 1 calc R . .
C17 C 0.3150(4) 0.5534(3) 0.1335(3) 0.0902(18) Uani 1 1 d . . .
C18 C 0.3409(3) 0.6236(3) 0.1490(2) 0.0766(15) Uani 1 1 d . . .
C19 C 0.3505(3) 0.6544(4) 0.1934(3) 0.0888(18) Uani 1 1 d . . .
H19 H 0.3378 0.6303 0.2151 0.107 Uiso 1 1 calc R . .
C20 C 0.3775(3) 0.7183(4) 0.2078(2) 0.0835(17) Uani 1 1 d . C .
C21 C 0.3918(3) 0.7531(4) 0.1720(3) 0.0819(17) Uani 1 1 d . . .
H21 H 0.4088 0.7984 0.1785 0.098 Uiso 1 1 calc R . .
C22 C 0.3807(2) 0.7203(3) 0.1283(2) 0.0701(14) Uani 1 1 d . . .
H22 H 0.3910 0.7442 0.1052 0.084 Uiso 1 1 calc R . .
C23 C 0.4587(3) 0.5564(3) 0.1040(2) 0.0795(16) Uani 1 1 d . . .
H23 H 0.4630 0.5932 0.1265 0.095 Uiso 1 1 calc R . .
C24 C 0.5062(3) 0.5117(3) 0.1155(2) 0.0746(15) Uani 1 1 d . . .
H24 H 0.5418 0.5186 0.1449 0.090 Uiso 1 1 calc R . .
C25 C 0.5028(3) 0.4558(3) 0.0840(2) 0.0672(13) Uani 1 1 d . . .
C26 C 0.4484(2) 0.4509(3) 0.0415(2) 0.0672(13) Uani 1 1 d . . .
H26 H 0.4433 0.4142 0.0187 0.081 Uiso 1 1 calc R . .
C27 C 0.4014(3) 0.4984(3) 0.0313(2) 0.0651(13) Uani 1 1 d . . .
C28 C 0.3439(3) 0.4976(3) -0.0133(2) 0.0677(13) Uani 1 1 d . . .
C29 C 0.3288(3) 0.4499(3) -0.0523(2) 0.0783(16) Uani 1 1 d . . .
H29 H 0.3564 0.4141 -0.0503 0.094 Uiso 1 1 calc R . .
C30 C 0.2743(3) 0.4539(3) -0.0941(3) 0.0813(16) Uani 1 1 d . . .
C31 C 0.2366(3) 0.5079(3) -0.0951(3) 0.0823(17) Uani 1 1 d . . .
H31 H 0.1995 0.5138 -0.1233 0.099 Uiso 1 1 calc R . .
C32 C 0.2525(3) 0.5544(3) -0.0550(3) 0.0897(19) Uani 1 1 d . . .
H32 H 0.2257 0.5909 -0.0568 0.108 Uiso 1 1 calc R . .
C33 C 0.3549(3) 1.0039(4) 0.0157(3) 0.095(2) Uani 1 1 d . . .
H33A H 0.3204 0.9727 0.0070 0.142 Uiso 1 1 calc R . .
H33B H 0.3414 1.0524 0.0127 0.142 Uiso 1 1 calc R . .
H33C H 0.3839 0.9948 0.0499 0.142 Uiso 1 1 calc R . .
C34 C 0.4594(5) 1.0345(6) -0.1006(5) 0.167(5) Uani 1 1 d . . .
H34A H 0.5000 1.0152 -0.0886 0.251 Uiso 1 1 calc R . .
H34B H 0.4616 1.0855 -0.0988 0.251 Uiso 1 1 calc R . .
H34C H 0.4358 1.0201 -0.1349 0.251 Uiso 1 1 calc R . .
C35 C 0.5142(3) 0.7372(4) 0.0703(3) 0.098(2) Uani 1 1 d . . .
H35A H 0.5121 0.7729 0.0930 0.148 Uiso 1 1 calc R . .
H35B H 0.5510 0.7098 0.0869 0.148 Uiso 1 1 calc R . .
H35C H 0.4793 0.7064 0.0604 0.148 Uiso 1 1 calc R . .
C36 C 0.5679(3) 0.8220(4) -0.0684(3) 0.097(2) Uani 1 1 d . . .
H36A H 0.5450 0.8000 -0.1005 0.145 Uiso 1 1 calc R . .
H36B H 0.6090 0.8038 -0.0540 0.145 Uiso 1 1 calc R . .
H36C H 0.5689 0.8725 -0.0727 0.145 Uiso 1 1 calc R . .
C37 C 0.2682(2) 0.7159(3) -0.1048(2) 0.0714(14) Uani 1 1 d . . .
H37A H 0.2919 0.6793 -0.0821 0.107 Uiso 1 1 calc R . .
H37B H 0.2370 0.6946 -0.1344 0.107 Uiso 1 1 calc R . .
H37C H 0.2493 0.7451 -0.0885 0.107 Uiso 1 1 calc R . .
C38 C 0.3755(3) 0.8313(4) -0.2004(3) 0.092(2) Uani 1 1 d . . .
H38A H 0.3710 0.8820 -0.2046 0.138 Uiso 1 1 calc R . .
H38B H 0.3515 0.8084 -0.2320 0.138 Uiso 1 1 calc R . .
H38C H 0.4178 0.8188 -0.1894 0.138 Uiso 1 1 calc R . .
C43 C 0.3918(4) 0.7515(5) 0.2572(3) 0.110(2) Uani 1 1 d DU . .
C51 C 0.2550(4) 0.4033(4) -0.1365(3) 0.097(2) Uani 1 1 d . . .
B1 B 0.4380(3) 0.8737(5) -0.0871(3) 0.094(2) Uani 1 1 d . . .
H1 H 0.4563 0.8886 -0.1096 0.113 Uiso 1 1 calc R . .
C48 C 0.5580(3) 0.3740(4) 0.0512(3) 0.0883(18) Uani 1 1 d D . .
H48A H 0.5637 0.4132 0.0327 0.132 Uiso 1 1 calc R . .
H48B H 0.5213 0.3488 0.0303 0.132 Uiso 1 1 calc R . .
H48C H 0.5924 0.3425 0.0613 0.132 Uiso 1 1 calc R . .
C49 C 0.5350(4) 0.3414(4) 0.1226(3) 0.098(2) Uani 1 1 d D . .
H49A H 0.5657 0.3049 0.1319 0.146 Uiso 1 1 calc R . .
H49B H 0.4962 0.3222 0.0997 0.146 Uiso 1 1 calc R . .
H49C H 0.5320 0.3588 0.1522 0.146 Uiso 1 1 calc R . .
C50 C 0.6132(3) 0.4316(5) 0.1322(3) 0.112(3) Uani 1 1 d D . .
H50A H 0.6224 0.4722 0.1167 0.168 Uiso 1 1 calc R . .
H50B H 0.6444 0.3962 0.1390 0.168 Uiso 1 1 calc R . .
H50C H 0.6119 0.4458 0.1632 0.168 Uiso 1 1 calc R . .
C52 C 0.1930(3) 0.3692(4) -0.1439(3) 0.098(2) Uani 1 1 d D . .
H52A H 0.1799 0.3365 -0.1717 0.147 Uiso 1 1 calc R . .
H52B H 0.1628 0.4058 -0.1508 0.147 Uiso 1 1 calc R . .
H52C H 0.1982 0.3442 -0.1138 0.147 Uiso 1 1 calc R . .
C53 C 0.3014(4) 0.3478(5) -0.1284(4) 0.124(3) Uani 1 1 d D . .
H53A H 0.3357 0.3682 -0.1321 0.187 Uiso 1 1 calc R . .
H53B H 0.2839 0.3106 -0.1528 0.187 Uiso 1 1 calc R . .
H53C H 0.3148 0.3286 -0.0951 0.187 Uiso 1 1 calc R . .
C54 C 0.2432(5) 0.4450(5) -0.1842(3) 0.152(5) Uani 1 1 d D . .
H54A H 0.2803 0.4678 -0.1808 0.228 Uiso 1 1 calc R . .
H54B H 0.2124 0.4804 -0.1894 0.228 Uiso 1 1 calc R . .
H54C H 0.2294 0.4132 -0.2125 0.228 Uiso 1 1 calc R . .
C1S C 0.4484(6) 0.9960(9) 0.1826(6) 0.224(9) Uani 1 1 d . . .
H1S1 H 0.4351 1.0323 0.1988 0.336 Uiso 1 1 calc R . .
H1S2 H 0.4508 1.0156 0.1532 0.336 Uiso 1 1 calc R . .
H1S3 H 0.4879 0.9789 0.2055 0.336 Uiso 1 1 calc R . .
C44 C 0.3616(6) 0.8299(5) 0.2464(4) 0.101(4) Uani 0.674(14) 1 d PDU C 3
H44A H 0.3783 0.8571 0.2275 0.152 Uiso 0.674(14) 1 calc PR C 3
H44B H 0.3704 0.8533 0.2779 0.152 Uiso 0.674(14) 1 calc PR C 3
H44C H 0.3180 0.8259 0.2275 0.152 Uiso 0.674(14) 1 calc PR C 3
C46 C 0.3607(5) 0.7157(6) 0.2859(4) 0.074(3) Uani 0.674(14) 1 d PD C 3
H46A H 0.3175 0.7130 0.2650 0.112 Uiso 0.674(14) 1 calc PR C 3
H46B H 0.3679 0.7426 0.3157 0.112 Uiso 0.674(14) 1 calc PR C 3
H46C H 0.3769 0.6686 0.2952 0.112 Uiso 0.674(14) 1 calc PR C 3
C45 C 0.4564(4) 0.7626(7) 0.2857(4) 0.101(4) Uani 0.674(14) 1 d PDU C 3
H45A H 0.4633 0.7946 0.3131 0.152 Uiso 0.674(14) 1 calc PR C 3
H45B H 0.4732 0.7826 0.2642 0.152 Uiso 0.674(14) 1 calc PR C 3
H45C H 0.4760 0.7179 0.2989 0.152 Uiso 0.674(14) 1 calc PR C 3
C44D C 0.3463(19) 0.742(2) 0.280(3) 0.23(3) Uani 0.326(14) 1 d PD C 4
H44D H 0.3109 0.7171 0.2565 0.342 Uiso 0.326(14) 1 calc PR C 4
H44E H 0.3342 0.7878 0.2871 0.342 Uiso 0.326(14) 1 calc PR C 4
H44F H 0.3650 0.7151 0.3106 0.342 Uiso 0.326(14) 1 calc PR C 4
C45D C 0.4313(14) 0.8158(12) 0.2729(14) 0.142(12) Uani 0.326(14) 1 d PDU C 4
H45D H 0.4380 0.8332 0.2448 0.213 Uiso 0.326(14) 1 calc PR C 4
H45E H 0.4698 0.8038 0.3001 0.213 Uiso 0.326(14) 1 calc PR C 4
H45F H 0.4115 0.8519 0.2838 0.213 Uiso 0.326(14) 1 calc PR C 4
C46D C 0.4479(11) 0.6984(14) 0.2906(10) 0.128(10) Uani 0.326(14) 1 d PDU C 4
H46D H 0.4333 0.6630 0.3065 0.192 Uiso 0.326(14) 1 calc PR C 4
H46E H 0.4801 0.7254 0.3159 0.192 Uiso 0.326(14) 1 calc PR C 4
H46F H 0.4632 0.6756 0.2689 0.192 Uiso 0.326(14) 1 calc PR C 4
C47 C 0.5525(3) 0.4016(3) 0.0973(2) 0.0745(15) Uani 1 1 d . . .
C42 C 0.1963(9) 0.3583(11) 0.1472(7) 0.119(7) Uani 0.46(2) 1 d PDU D 5
H42A H 0.1972 0.3404 0.1168 0.178 Uiso 0.46(2) 1 calc PR D 5
H42B H 0.1625 0.3905 0.1387 0.178 Uiso 0.46(2) 1 calc PR D 5
H42C H 0.1916 0.3194 0.1665 0.178 Uiso 0.46(2) 1 calc PR D 5
C41 C 0.2575(13) 0.4277(13) 0.2261(9) 0.136(9) Uani 0.46(2) 1 d PDU D 5
H41A H 0.2959 0.4512 0.2446 0.204 Uiso 0.46(2) 1 calc PR D 5
H41B H 0.2527 0.3899 0.2461 0.204 Uiso 0.46(2) 1 calc PR D 5
H41C H 0.2247 0.4612 0.2180 0.204 Uiso 0.46(2) 1 calc PR D 5
C40 C 0.3051(13) 0.3383(15) 0.1944(13) 0.201(15) Uani 0.46(2) 1 d PDU D 5
H40A H 0.3082 0.3197 0.1650 0.301 Uiso 0.46(2) 1 calc PR D 5
H40B H 0.2934 0.3008 0.2108 0.301 Uiso 0.46(2) 1 calc PR D 5
H40C H 0.3439 0.3573 0.2172 0.301 Uiso 0.46(2) 1 calc PR D 5
C40D C 0.2243(13) 0.3324(11) 0.1559(10) 0.168(10) Uani 0.54(2) 1 d PDU D 6
H40D H 0.1980 0.3406 0.1210 0.251 Uiso 0.54(2) 1 calc PR D 6
H40E H 0.2002 0.3174 0.1731 0.251 Uiso 0.54(2) 1 calc PR D 6
H40F H 0.2536 0.2961 0.1588 0.251 Uiso 0.54(2) 1 calc PR D 6
C41D C 0.2001(12) 0.4527(11) 0.1867(10) 0.174(12) Uani 0.54(2) 1 d PD D 6
H41D H 0.1641 0.4558 0.1554 0.260 Uiso 0.54(2) 1 calc PR D 6
H41E H 0.2166 0.4994 0.1972 0.260 Uiso 0.54(2) 1 calc PR D 6
H41F H 0.1895 0.4321 0.2119 0.260 Uiso 0.54(2) 1 calc PR D 6
C42D C 0.3007(12) 0.3978(14) 0.2311(6) 0.187(14) Uani 0.54(2) 1 d PDU D 6
H42D H 0.3247 0.4405 0.2382 0.281 Uiso 0.54(2) 1 calc PR D 6
H42E H 0.3271 0.3571 0.2375 0.281 Uiso 0.54(2) 1 calc PR D 6
H42F H 0.2795 0.3957 0.2524 0.281 Uiso 0.54(2) 1 calc PR D 6
C39 C 0.2564(7) 0.3977(7) 0.1785(5) 0.181(5) Uani 1 1 d DU . .
O1 O 0.4085(3) 0.9427(3) 0.1690(2) 0.1166(17) Uani 1 1 d . . .
H1A H 0.4216 0.9100 0.1576 0.175 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0064 0.0035 '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'
B B 0.0028 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0116 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0197 0.0128 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0307 0.0215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1627 0.1875 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2361 1.5553 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.1551 1.7775 '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
N2 Co1 N1 95.77(18) . .
N2 Co1 N13 93.35(19) . .
N1 Co1 N13 92.51(19) . .
N2 Co1 N11 88.87(18) . .
N1 Co1 N11 93.04(19) . .
N13 Co1 N11 173.79(18) . .
N2 Co1 N12 168.93(19) . .
N1 Co1 N12 91.82(18) . .
N13 Co1 N12 78.24(19) . .
N11 Co1 N12 98.79(19) . .
N2 Co1 N10 87.02(19) . .
N1 Co1 N10 171.8(2) . .
N13 Co1 N10 94.99(19) . .
N11 Co1 N10 79.31(19) . .
N12 Co1 N10 86.56(19) . .
C1 Fe1 C2 84.8(2) . 7_565
C1 Fe1 C3 85.3(3) . .
C2 Fe1 C3 87.2(2) 7_565 .
C1 Fe1 N4 175.1(2) . .
C2 Fe1 N4 92.6(2) 7_565 .
C3 Fe1 N4 90.4(2) . .
C1 Fe1 N8 93.9(2) . .
C2 Fe1 N8 91.7(2) 7_565 .
C3 Fe1 N8 178.7(2) . .
N4 Fe1 N8 90.3(2) . .
C1 Fe1 N6 94.5(2) . .
C2 Fe1 N6 179.3(2) 7_565 .
C3 Fe1 N6 92.9(2) . .
N4 Fe1 N6 88.1(2) . .
N8 Fe1 N6 88.19(19) . .
F2D P1 F2D 180.000(11) . 7_557
F2D P1 F2 72.4(14) . 7_557
F2D P1 F2 107.6(14) 7_557 7_557
F2D P1 F2 107.6(14) . .
F2D P1 F2 72.4(14) 7_557 .
F2 P1 F2 180.000(13) 7_557 .
F2D P1 F3 77.0(16) . .
F2D P1 F3 103.0(16) 7_557 .
F2 P1 F3 96.0(12) 7_557 .
F2 P1 F3 84.0(12) . .
F2D P1 F3 103.0(16) . 7_557
F2D P1 F3 77.0(16) 7_557 7_557
F2 P1 F3 84.0(12) 7_557 7_557
F2 P1 F3 96.0(12) . 7_557
F3 P1 F3 180.000(11) . 7_557
F2D P1 F1D 81.4(18) . .
F2D P1 F1D 98.6(18) 7_557 .
F2 P1 F1D 98.8(11) 7_557 .
F2 P1 F1D 81.2(11) . .
F3 P1 F1D 148.7(8) . .
F3 P1 F1D 31.3(8) 7_557 .
F2D P1 F1D 98.6(18) . 7_557
F2D P1 F1D 81.4(18) 7_557 7_557
F2 P1 F1D 81.2(11) 7_557 7_557
F2 P1 F1D 98.8(11) . 7_557
F3 P1 F1D 31.3(8) . 7_557
F3 P1 F1D 148.7(8) 7_557 7_557
F1D P1 F1D 180.000(11) . 7_557
F2D P1 F1 15.3(11) . .
F2D P1 F1 164.7(11) 7_557 .
F2 P1 F1 84.4(10) 7_557 .
F2 P1 F1 95.6(10) . .
F3 P1 F1 84.8(6) . .
F3 P1 F1 95.2(6) 7_557 .
F1D P1 F1 69.5(14) . .
F1D P1 F1 110.5(14) 7_557 .
F2D P1 F1 164.7(11) . 7_557
F2D P1 F1 15.3(11) 7_557 7_557
F2 P1 F1 95.6(10) 7_557 7_557
F2 P1 F1 84.4(10) . 7_557
F3 P1 F1 95.2(6) . 7_557
F3 P1 F1 84.8(6) 7_557 7_557
F1D P1 F1 110.5(14) . 7_557
F1D P1 F1 69.5(14) 7_557 7_557
F1 P1 F1 180.000(5) . 7_557
F2D P1 F3D 79.1(13) . 7_557
F2D P1 F3D 100.9(13) 7_557 7_557
F2 P1 F3D 6.7(15) 7_557 7_557
F2 P1 F3D 173.3(16) . 7_557
F3 P1 F3D 97.6(13) . 7_557
F3 P1 F3D 82.4(13) 7_557 7_557
F1D P1 F3D 100.3(11) . 7_557
F1D P1 F3D 79.7(11) 7_557 7_557
F1 P1 F3D 91.0(8) . 7_557
F1 P1 F3D 89.0(8) 7_557 7_557
F2D P1 F3D 100.9(13) . .
F2D P1 F3D 79.1(13) 7_557 .
F2 P1 F3D 173.3(15) 7_557 .
F2 P1 F3D 6.7(16) . .
F3 P1 F3D 82.4(13) . .
F3 P1 F3D 97.6(13) 7_557 .
F1D P1 F3D 79.7(11) . .
F1D P1 F3D 100.3(11) 7_557 .
F1 P1 F3D 89.0(8) . .
F1 P1 F3D 91.0(8) 7_557 .
F3D P1 F3D 180.000(13) 7_557 .
C1 N1 Co1 171.0(4) . .
C2 N2 Co1 164.8(4) . .
C4 N4 N5 107.5(5) . .
C4 N4 Fe1 134.8(5) . .
N5 N4 Fe1 117.6(4) . .
C6 N5 N4 108.7(6) . .
C6 N5 B1 131.9(6) . .
N4 N5 B1 119.4(5) . .
C7 N6 N7 108.5(5) . .
C7 N6 Fe1 134.9(4) . .
N7 N6 Fe1 116.3(4) . .
C9 N7 N6 108.4(6) . .
C9 N7 B1 131.5(6) . .
N6 N7 B1 120.1(5) . .
C10 N8 N9 106.0(5) . .
C10 N8 Fe1 135.4(4) . .
N9 N8 Fe1 118.6(4) . .
C12 N9 N8 110.1(5) . .
C12 N9 B1 132.4(6) . .
N8 N9 B1 117.3(6) . .
C13 N10 C17 118.3(5) . .
C13 N10 Co1 127.4(4) . .
C17 N10 Co1 114.1(4) . .
C22 N11 C18 116.5(5) . .
C22 N11 Co1 127.4(4) . .
C18 N11 Co1 115.6(4) . .
C23 N12 C27 117.1(5) . .
C23 N12 Co1 126.7(4) . .
C27 N12 Co1 115.6(4) . .
C28 N13 C32 117.5(5) . .
C28 N13 Co1 117.0(4) . .
C32 N13 Co1 125.5(4) . .
F6D P2 F6D 105.4(17) 2_556 .
F6D P2 F6 32.4(10) 2_556 2_556
F6D P2 F6 77.1(14) . 2_556
F6D P2 F6 77.1(14) 2_556 .
F6D P2 F6 32.4(10) . .
F6 P2 F6 57(2) 2_556 .
F6D P2 F5 99.3(11) 2_556 2_556
F6D P2 F5 126.9(14) . 2_556
F6 P2 F5 104.5(14) 2_556 2_556
F6 P2 F5 149.0(17) . 2_556
F6D P2 F5 126.9(14) 2_556 .
F6D P2 F5 99.3(11) . .
F6 P2 F5 149.0(17) 2_556 .
F6 P2 F5 104.5(14) . .
F5 P2 F5 102(2) 2_556 .
F6D P2 F5D 89.8(8) 2_556 2_556
F6D P2 F5D 89.7(6) . 2_556
F6 P2 F5D 105.3(15) 2_556 2_556
F6 P2 F5D 74.0(12) . 2_556
F5 P2 F5D 137.0(15) 2_556 2_556
F5 P2 F5D 43.7(9) . 2_556
F6D P2 F5D 89.7(6) 2_556 .
F6D P2 F5D 89.8(8) . .
F6 P2 F5D 74.0(12) 2_556 .
F6 P2 F5D 105.3(15) . .
F5 P2 F5D 43.7(9) 2_556 .
F5 P2 F5D 137.0(15) . .
F5D P2 F5D 179.2(15) 2_556 .
F6D P2 F4D 158.7(15) 2_556 .
F6D P2 F4D 93.0(9) . .
F6 P2 F4D 168.9(17) 2_556 .
F6 P2 F4D 116.7(11) . .
F5 P2 F4D 77.2(11) 2_556 .
F5 P2 F4D 36.9(10) . .
F5D P2 F4D 79.4(9) 2_556 .
F5D P2 F4D 101.2(12) . .
F6D P2 F4D 93.0(9) 2_556 2_556
F6D P2 F4D 158.7(16) . 2_556
F6 P2 F4D 116.7(11) 2_556 2_556
F6 P2 F4D 168.9(17) . 2_556
F5 P2 F4D 36.9(10) 2_556 2_556
F5 P2 F4D 77.2(11) . 2_556
F5D P2 F4D 101.2(12) 2_556 2_556
F5D P2 F4D 79.4(9) . 2_556
F4D P2 F4D 71.4(13) . 2_556
F6D P2 F4 58.4(9) 2_556 2_556
F6D P2 F4 151.3(13) . 2_556
F6 P2 F4 90.7(11) 2_556 2_556
F6 P2 F4 120.0(16) . 2_556
F5 P2 F4 81.1(11) 2_556 2_556
F5 P2 F4 77.8(12) . 2_556
F5D P2 F4 68.3(8) 2_556 2_556
F5D P2 F4 111.9(7) . 2_556
F4D P2 F4 100.4(14) . 2_556
F4D P2 F4 49.3(10) 2_556 2_556
F6D P2 F4 151.3(13) 2_556 .
F6D P2 F4 58.4(9) . .
F6 P2 F4 120.0(16) 2_556 .
F6 P2 F4 90.7(11) . .
F5 P2 F4 77.8(12) 2_556 .
F5 P2 F4 81.1(11) . .
F5D P2 F4 111.9(7) 2_556 .
F5D P2 F4 68.3(8) . .
F4D P2 F4 49.3(10) . .
F4D P2 F4 100.4(15) 2_556 .
F4 P2 F4 146.2(16) 2_556 .
F6 F6 P2 61.7(10) 2_556 .
N1 C1 Fe1 172.3(4) . .
N2 C2 Fe1 177.9(5) . 7_565
N3 C3 Fe1 176.2(5) . .
N4 C4 C5 108.7(7) . .
N4 C4 C33 124.7(6) . .
C5 C4 C33 126.7(7) . .
C6 C5 C4 106.6(7) . .
C6 C5 H5 126.7 . .
C4 C5 H5 126.7 . .
N5 C6 C5 108.4(6) . .
N5 C6 C34 120.6(9) . .
C5 C6 C34 130.9(8) . .
N6 C7 C8 107.2(6) . .
N6 C7 C35 124.0(5) . .
C8 C7 C35 128.7(6) . .
C9 C8 C7 107.2(5) . .
C9 C8 H8 126.4 . .
C7 C8 H8 126.4 . .
N7 C9 C8 108.7(6) . .
N7 C9 C36 121.4(7) . .
C8 C9 C36 130.0(5) . .
N8 C10 C11 109.9(5) . .
N8 C10 C37 124.0(5) . .
C11 C10 C37 126.2(6) . .
C12 C11 C10 106.0(6) . .
C12 C11 H11 127.0 . .
C10 C11 H11 127.0 . .
N9 C12 C11 108.0(5) . .
N9 C12 C38 121.6(7) . .
C11 C12 C38 130.4(7) . .
N10 C13 C14 123.2(7) . .
N10 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 C14 C15 119.3(8) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.3 . .
C16 C15 C14 116.3(7) . .
C16 C15 C39 122.7(9) . .
C14 C15 C39 120.8(9) . .
C15 C16 C17 122.2(8) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
N10 C17 C16 120.5(7) . .
N10 C17 C18 115.8(5) . .
C16 C17 C18 123.7(7) . .
N11 C18 C19 121.3(6) . .
N11 C18 C17 114.1(6) . .
C19 C18 C17 124.5(6) . .
C18 C19 C20 123.2(6) . .
C18 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C19 C20 C21 115.0(6) . .
C19 C20 C43 124.3(6) . .
C21 C20 C43 120.6(6) . .
C22 C21 C20 119.3(6) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
N11 C22 C21 124.6(5) . .
N11 C22 H22 117.7 . .
C21 C22 H22 117.7 . .
N12 C23 C24 124.7(6) . .
N12 C23 H23 117.7 . .
C24 C23 H23 117.7 . .
C23 C24 C25 120.5(6) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C26 C25 C24 114.9(5) . .
C26 C25 C47 122.7(5) . .
C24 C25 C47 122.2(6) . .
C25 C26 C27 122.2(5) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
N12 C27 C26 120.6(6) . .
N12 C27 C28 114.4(5) . .
C26 C27 C28 125.0(5) . .
N13 C28 C29 121.6(6) . .
N13 C28 C27 113.5(5) . .
C29 C28 C27 124.9(5) . .
C30 C29 C28 121.5(6) . .
C30 C29 H29 119.2 . .
C28 C29 H29 119.2 . .
C31 C30 C29 116.3(6) . .
C31 C30 C51 119.7(7) . .
C29 C30 C51 124.0(6) . .
C30 C31 C32 121.0(6) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
N13 C32 C31 122.0(6) . .
N13 C32 H32 119.0 . .
C31 C32 H32 119.0 . .
C4 C33 H33A 109.5 . .
C4 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C4 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C6 C34 H34A 109.5 . .
C6 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C6 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C7 C35 H35A 109.5 . .
C7 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C7 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C9 C36 H36A 109.5 . .
C9 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C9 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C10 C37 H37A 109.5 . .
C10 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C10 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C12 C38 H38A 109.5 . .
C12 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C12 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C45D C43 C45 46.2(13) . .
C45D C43 C20 119.8(15) . .
C45 C43 C20 111.9(7) . .
C45D C43 C46 126.9(16) . .
C45 C43 C46 114.7(8) . .
C20 C43 C46 113.3(7) . .
C45D C43 C44D 117(2) . .
C45 C43 C44D 125(3) . .
C20 C43 C44D 118(3) . .
C46 C43 C44D 22.4(16) . .
C45D C43 C44 59.7(14) . .
C45 C43 C44 105.6(8) . .
C20 C43 C44 107.2(7) . .
C46 C43 C44 103.1(7) . .
C44D C43 C44 81.0(16) . .
C45D C43 C46D 93.1(16) . .
C45 C43 C46D 47.3(11) . .
C20 C43 C46D 96.7(12) . .
C46 C43 C46D 82.9(12) . .
C44D C43 C46D 104(2) . .
C44 C43 C46D 150.1(13) . .
C30 C51 C53 112.0(7) . .
C30 C51 C54 108.1(6) . .
C53 C51 C54 110.1(8) . .
C30 C51 C52 109.0(6) . .
C53 C51 C52 110.5(6) . .
C54 C51 C52 107.0(7) . .
N7 B1 N9 108.1(6) . .
N7 B1 N5 107.5(6) . .
N9 B1 N5 109.3(5) . .
N7 B1 H1 110.6 . .
N9 B1 H1 110.6 . .
N5 B1 H1 110.6 . .
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 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
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 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O1 C1S H1S1 109.5 . .
O1 C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1 C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C44D H44D 109.5 . .
C43 C44D H44E 109.5 . .
H44D C44D H44E 109.5 . .
C43 C44D H44F 109.5 . .
H44D C44D H44F 109.5 . .
H44E C44D H44F 109.5 . .
C43 C45D H45D 109.5 . .
C43 C45D H45E 109.5 . .
H45D C45D H45E 109.5 . .
C43 C45D H45F 109.5 . .
H45D C45D H45F 109.5 . .
H45E C45D H45F 109.5 . .
C43 C46D H46D 109.5 . .
C43 C46D H46E 109.5 . .
H46D C46D H46E 109.5 . .
C43 C46D H46F 109.5 . .
H46D C46D H46F 109.5 . .
H46E C46D H46F 109.5 . .
C50 C47 C25 111.4(5) . .
C50 C47 C48 107.9(5) . .
C25 C47 C48 111.6(6) . .
C50 C47 C49 110.3(7) . .
C25 C47 C49 106.2(4) . .
C48 C47 C49 109.4(5) . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
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 . .
C39 C40D H40D 109.5 . .
C39 C40D H40E 109.5 . .
H40D C40D H40E 109.5 . .
C39 C40D H40F 109.5 . .
H40D C40D H40F 109.5 . .
H40E C40D H40F 109.5 . .
C39 C41D H41D 109.5 . .
C39 C41D H41E 109.5 . .
H41D C41D H41E 109.5 . .
C39 C41D H41F 109.5 . .
H41D C41D H41F 109.5 . .
H41E C41D H41F 109.5 . .
C39 C42D H42D 109.5 . .
C39 C42D H42E 109.5 . .
H42D C42D H42E 109.5 . .
C39 C42D H42F 109.5 . .
H42D C42D H42F 109.5 . .
H42E C42D H42F 109.5 . .
C40D C39 C42D 119.5(16) . .
C40D C39 C41 122.7(17) . .
C42D C39 C41 45.4(13) . .
C40D C39 C15 118.5(14) . .
C42D C39 C15 110.8(11) . .
C41 C39 C15 117.4(14) . .
C40D C39 C42 30.2(12) . .
C42D C39 C42 135.6(14) . .
C41 C39 C42 112.2(15) . .
C15 C39 C42 113.4(13) . .
C40D C39 C40 73.4(16) . .
C42D C39 C40 63.9(16) . .
C41 C39 C40 106.5(17) . .
C15 C39 C40 101.9(17) . .
C42 C39 C40 103.6(15) . .
C40D C39 C41D 105.1(15) . .
C42D C39 C41D 96.6(14) . .
C41 C39 C41D 51.3(12) . .
C15 C39 C41D 101.7(11) . .
C42 C39 C41D 77.4(13) . .
C40 C39 C41D 153.6(17) . .
C1S O1 H1A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.010(4) .
Co1 N1 2.014(6) .
Co1 N13 2.044(5) .
Co1 N11 2.049(5) .
Co1 N12 2.050(5) .
Co1 N10 2.065(5) .
Fe1 C1 1.899(8) .
Fe1 C2 1.903(5) 7_565
Fe1 C3 1.915(8) .
Fe1 N4 2.015(5) .
Fe1 N8 2.039(5) .
Fe1 N6 2.044(5) .
P1 F2D 1.49(3) .
P1 F2D 1.49(3) 7_557
P1 F2 1.53(2) 7_557
P1 F2 1.53(2) .
P1 F3 1.583(12) .
P1 F3 1.583(12) 7_557
P1 F1D 1.600(16) .
P1 F1D 1.600(16) 7_557
P1 F1 1.610(10) .
P1 F1 1.610(10) 7_557
P1 F3D 1.71(3) 7_557
P1 F3D 1.71(3) .
N1 C1 1.185(8) .
N2 C2 1.166(7) .
N3 C3 1.175(8) .
N4 C4 1.360(9) .
N4 N5 1.391(7) .
N5 C6 1.371(9) .
N5 B1 1.539(11) .
N6 C7 1.360(8) .
N6 N7 1.393(8) .
N7 C9 1.362(7) .
N7 B1 1.534(10) .
N8 C10 1.339(8) .
N8 N9 1.395(6) .
N9 C12 1.338(9) .
N9 B1 1.542(10) .
N10 C13 1.333(8) .
N10 C17 1.361(8) .
N11 C22 1.349(7) .
N11 C18 1.360(7) .
N12 C23 1.339(8) .
N12 C27 1.370(7) .
N13 C28 1.359(7) .
N13 C32 1.365(9) .
P2 F6D 1.538(10) 2_556
P2 F6D 1.538(10) .
P2 F6 1.54(2) 2_556
P2 F6 1.54(2) .
P2 F5 1.549(5) 2_556
P2 F5 1.549(5) .
P2 F5D 1.606(12) 2_556
P2 F5D 1.606(12) .
P2 F4D 1.675(14) .
P2 F4D 1.675(14) 2_556
P2 F4 1.681(15) 2_556
P2 F4 1.681(15) .
F6 F6 1.46(6) 2_556
C2 Fe1 1.903(5) 7_565
C4 C5 1.415(10) .
C4 C33 1.486(10) .
C5 C6 1.380(12) .
C5 H5 0.9500 .
C6 C34 1.538(11) .
C7 C8 1.425(8) .
C7 C35 1.457(10) .
C8 C9 1.377(11) .
C8 H8 0.9500 .
C9 C36 1.507(10) .
C10 C11 1.402(8) .
C10 C37 1.519(7) .
C11 C12 1.380(9) .
C11 H11 0.9500 .
C12 C38 1.510(9) .
C13 C14 1.375(10) .
C13 H13 0.9500 .
C14 C15 1.413(12) .
C14 H14 0.9500 .
C15 C16 1.367(12) .
C15 C39 1.515(15) .
C16 C17 1.378(10) .
C16 H16 0.9500 .
C17 C18 1.478(9) .
C18 C19 1.379(9) .
C19 C20 1.375(9) .
C19 H19 0.9500 .
C20 C21 1.426(9) .
C20 C43 1.507(10) .
C21 C22 1.370(9) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.371(8) .
C23 H23 0.9500 .
C24 C25 1.405(8) .
C24 H24 0.9500 .
C25 C26 1.404(8) .
C25 C47 1.525(8) .
C26 C27 1.404(8) .
C26 H26 0.9500 .
C27 C28 1.475(8) .
C28 C29 1.404(8) .
C29 C30 1.393(9) .
C29 H29 0.9500 .
C30 C31 1.384(9) .
C30 C51 1.503(10) .
C31 C32 1.409(10) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C43 C45D 1.516(18) .
C43 C45 1.468(11) .
C43 C46 1.533(13) .
C43 C44D 1.55(4) .
C43 C44 1.648(15) .
C43 C46D 1.664(17) .
C51 C53 1.505(12) .
C51 C54 1.552(12) .
C51 C52 1.588(10) .
B1 H1 1.0000 .
C48 C47 1.535(9) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C47 1.539(9) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C47 1.526(9) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C1S O1 1.355(13) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C44D H44D 0.9800 .
C44D H44E 0.9800 .
C44D H44F 0.9800 .
C45D H45D 0.9800 .
C45D H45E 0.9800 .
C45D H45F 0.9800 .
C46D H46D 0.9800 .
C46D H46E 0.9800 .
C46D H46F 0.9800 .
C42 C39 1.568(16) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C41 C39 1.523(17) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C40 C39 1.575(17) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40D C39 1.481(16) .
C40D H40D 0.9800 .
C40D H40E 0.9800 .
C40D H40F 0.9800 .
C41D C39 1.84(2) .
C41D H41D 0.9800 .
C41D H41E 0.9800 .
C41D H41F 0.9800 .
C42D C39 1.485(16) .
C42D H42D 0.9800 .
C42D H42E 0.9800 .
C42D H42F 0.9800 .
O1 H1A 0.8400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Co1 N1 C1 38(3) . .
N13 Co1 N1 C1 132(3) . .
N11 Co1 N1 C1 -51(3) . .
N12 Co1 N1 C1 -150(3) . .
N10 Co1 N1 C1 -71(4) . .
N1 Co1 N2 C2 -173.5(19) . .
N13 Co1 N2 C2 93.6(19) . .
N11 Co1 N2 C2 -80.6(19) . .
N12 Co1 N2 C2 53(2) . .
N10 Co1 N2 C2 -1.2(19) . .
C1 Fe1 N4 C4 -10(3) . .
C2 Fe1 N4 C4 48.0(6) 7_565 .
C3 Fe1 N4 C4 -39.2(6) . .
N8 Fe1 N4 C4 139.7(6) . .
N6 Fe1 N4 C4 -132.1(6) . .
C1 Fe1 N4 N5 166(2) . .
C2 Fe1 N4 N5 -136.1(5) 7_565 .
C3 Fe1 N4 N5 136.7(4) . .
N8 Fe1 N4 N5 -44.4(4) . .
N6 Fe1 N4 N5 43.8(4) . .
C4 N4 N5 C6 1.1(7) . .
Fe1 N4 N5 C6 -175.9(5) . .
C4 N4 N5 B1 -179.3(6) . .
Fe1 N4 N5 B1 3.7(7) . .
C1 Fe1 N6 C7 -37.3(7) . .
C2 Fe1 N6 C7 -51(19) 7_565 .
C3 Fe1 N6 C7 48.2(7) . .
N4 Fe1 N6 C7 138.5(6) . .
N8 Fe1 N6 C7 -131.1(6) . .
C1 Fe1 N6 N7 134.9(5) . .
C2 Fe1 N6 N7 121(19) 7_565 .
C3 Fe1 N6 N7 -139.6(5) . .
N4 Fe1 N6 N7 -49.3(5) . .
N8 Fe1 N6 N7 41.0(5) . .
C7 N6 N7 C9 -0.8(7) . .
Fe1 N6 N7 C9 -174.9(4) . .
C7 N6 N7 B1 -178.9(6) . .
Fe1 N6 N7 B1 7.0(8) . .
C1 Fe1 N8 C10 39.4(5) . .
C2 Fe1 N8 C10 -45.5(5) 7_565 .
C3 Fe1 N8 C10 -15(11) . .
N4 Fe1 N8 C10 -138.1(5) . .
N6 Fe1 N8 C10 133.8(5) . .
C1 Fe1 N8 N9 -143.9(4) . .
C2 Fe1 N8 N9 131.2(4) 7_565 .
C3 Fe1 N8 N9 161(10) . .
N4 Fe1 N8 N9 38.6(4) . .
N6 Fe1 N8 N9 -49.5(4) . .
C10 N8 N9 C12 0.4(6) . .
Fe1 N8 N9 C12 -177.2(4) . .
C10 N8 N9 B1 -174.6(5) . .
Fe1 N8 N9 B1 7.8(7) . .
N2 Co1 N10 C13 94.2(6) . .
N1 Co1 N10 C13 -155.5(11) . .
N13 Co1 N10 C13 1.1(6) . .
N11 Co1 N10 C13 -176.4(6) . .
N12 Co1 N10 C13 -76.8(6) . .
N2 Co1 N10 C17 -80.9(5) . .
N1 Co1 N10 C17 29.4(15) . .
N13 Co1 N10 C17 -174.0(5) . .
N11 Co1 N10 C17 8.6(5) . .
N12 Co1 N10 C17 108.2(5) . .
N2 Co1 N11 C22 -93.9(4) . .
N1 Co1 N11 C22 1.9(4) . .
N13 Co1 N11 C22 155.1(15) . .
N12 Co1 N11 C22 94.2(4) . .
N10 Co1 N11 C22 179.0(5) . .
N2 Co1 N11 C18 78.3(4) . .
N1 Co1 N11 C18 174.0(4) . .
N13 Co1 N11 C18 -32.7(18) . .
N12 Co1 N11 C18 -93.7(4) . .
N10 Co1 N11 C18 -8.9(4) . .
N2 Co1 N12 C23 -139.9(9) . .
N1 Co1 N12 C23 86.8(5) . .
N13 Co1 N12 C23 179.0(5) . .
N11 Co1 N12 C23 -6.5(5) . .
N10 Co1 N12 C23 -85.2(5) . .
N2 Co1 N12 C27 30.7(12) . .
N1 Co1 N12 C27 -102.6(4) . .
N13 Co1 N12 C27 -10.4(4) . .
N11 Co1 N12 C27 164.0(4) . .
N10 Co1 N12 C27 85.4(4) . .
N2 Co1 N13 C28 -163.7(4) . .
N1 Co1 N13 C28 100.4(4) . .
N11 Co1 N13 C28 -52.9(18) . .
N12 Co1 N13 C28 9.0(4) . .
N10 Co1 N13 C28 -76.4(4) . .
N2 Co1 N13 C32 14.0(5) . .
N1 Co1 N13 C32 -81.9(5) . .
N11 Co1 N13 C32 124.8(15) . .
N12 Co1 N13 C32 -173.2(5) . .
N10 Co1 N13 C32 101.3(5) . .
F6D P2 F6 F6 27.7(18) 2_556 2_556
F6D P2 F6 F6 -123(4) . 2_556
F5 P2 F6 F6 -59(4) 2_556 2_556
F5 P2 F6 F6 153(2) . 2_556
F5D P2 F6 F6 121(2) 2_556 2_556
F5D P2 F6 F6 -58(2) . 2_556
F4D P2 F6 F6 -170(2) . 2_556
F4D P2 F6 F6 56(8) 2_556 2_556
F4 P2 F6 F6 69(3) 2_556 2_556
F4 P2 F6 F6 -126(2) . 2_556
Co1 N1 C1 Fe1 1(7) . .
C2 Fe1 C1 N1 -34(4) 7_565 .
C3 Fe1 C1 N1 53(4) . .
N4 Fe1 C1 N1 24(6) . .
N8 Fe1 C1 N1 -125(4) . .
N6 Fe1 C1 N1 146(4) . .
Co1 N2 C2 Fe1 148(13) . 7_565
C1 Fe1 C3 N3 -54(9) . .
C2 Fe1 C3 N3 31(9) 7_565 .
N4 Fe1 C3 N3 124(9) . .
N8 Fe1 C3 N3 1(17) . .
N6 Fe1 C3 N3 -148(9) . .
N5 N4 C4 C5 -0.9(8) . .
Fe1 N4 C4 C5 175.3(5) . .
N5 N4 C4 C33 179.8(7) . .
Fe1 N4 C4 C33 -4.1(11) . .
N4 C4 C5 C6 0.4(9) . .
C33 C4 C5 C6 179.7(8) . .
N4 N5 C6 C5 -0.8(9) . .
B1 N5 C6 C5 179.6(7) . .
N4 N5 C6 C34 179.4(8) . .
B1 N5 C6 C34 -0.2(13) . .
C4 C5 C6 N5 0.3(10) . .
C4 C5 C6 C34 -179.9(9) . .
N7 N6 C7 C8 0.3(7) . .
Fe1 N6 C7 C8 172.9(5) . .
N7 N6 C7 C35 -177.2(6) . .
Fe1 N6 C7 C35 -4.6(11) . .
N6 C7 C8 C9 0.3(7) . .
C35 C7 C8 C9 177.6(7) . .
N6 N7 C9 C8 0.9(8) . .
B1 N7 C9 C8 178.7(7) . .
N6 N7 C9 C36 -179.1(6) . .
B1 N7 C9 C36 -1.3(12) . .
C7 C8 C9 N7 -0.7(8) . .
C7 C8 C9 C36 179.2(7) . .
N9 N8 C10 C11 -1.4(6) . .
Fe1 N8 C10 C11 175.7(4) . .
N9 N8 C10 C37 176.9(5) . .
Fe1 N8 C10 C37 -6.1(8) . .
N8 C10 C11 C12 1.8(6) . .
C37 C10 C11 C12 -176.4(5) . .
N8 N9 C12 C11 0.7(7) . .
B1 N9 C12 C11 174.7(6) . .
N8 N9 C12 C38 179.8(5) . .
B1 N9 C12 C38 -6.2(11) . .
C10 C11 C12 N9 -1.5(6) . .
C10 C11 C12 C38 179.5(6) . .
C17 N10 C13 C14 1.3(12) . .
Co1 N10 C13 C14 -173.6(7) . .
N10 C13 C14 C15 -1.8(17) . .
C13 C14 C15 C16 3.8(19) . .
C13 C14 C15 C39 178.4(12) . .
C14 C15 C16 C17 -5.6(19) . .
C39 C15 C16 C17 179.9(12) . .
C13 N10 C17 C16 -3.0(11) . .
Co1 N10 C17 C16 172.6(7) . .
C13 N10 C17 C18 177.4(6) . .
Co1 N10 C17 C18 -7.1(8) . .
C15 C16 C17 N10 5.4(16) . .
C15 C16 C17 C18 -175.0(10) . .
C22 N11 C18 C19 -0.4(9) . .
Co1 N11 C18 C19 -173.5(5) . .
C22 N11 C18 C17 -179.2(5) . .
Co1 N11 C18 C17 7.7(7) . .
N10 C17 C18 N11 -0.3(9) . .
C16 C17 C18 N11 -180.0(8) . .
N10 C17 C18 C19 -179.1(7) . .
C16 C17 C18 C19 1.3(12) . .
N11 C18 C19 C20 -2.1(11) . .
C17 C18 C19 C20 176.6(7) . .
C18 C19 C20 C21 3.7(10) . .
C18 C19 C20 C43 -176.3(7) . .
C19 C20 C21 C22 -2.9(9) . .
C43 C20 C21 C22 177.1(6) . .
C18 N11 C22 C21 1.1(8) . .
Co1 N11 C22 C21 173.2(4) . .
C20 C21 C22 N11 0.6(9) . .
C27 N12 C23 C24 -0.1(9) . .
Co1 N12 C23 C24 170.4(5) . .
N12 C23 C24 C25 -0.4(10) . .
C23 C24 C25 C26 0.4(8) . .
C23 C24 C25 C47 -175.0(5) . .
C24 C25 C26 C27 0.0(7) . .
C47 C25 C26 C27 175.5(5) . .
C23 N12 C27 C26 0.5(8) . .
Co1 N12 C27 C26 -171.0(4) . .
C23 N12 C27 C28 -178.2(5) . .
Co1 N12 C27 C28 10.3(6) . .
C25 C26 C27 N12 -0.5(8) . .
C25 C26 C27 C28 178.1(5) . .
C32 N13 C28 C29 -4.1(8) . .
Co1 N13 C28 C29 173.8(4) . .
C32 N13 C28 C27 175.8(5) . .
Co1 N13 C28 C27 -6.2(6) . .
N12 C27 C28 N13 -2.7(6) . .
C26 C27 C28 N13 178.6(5) . .
N12 C27 C28 C29 177.3(5) . .
C26 C27 C28 C29 -1.4(8) . .
N13 C28 C29 C30 2.1(8) . .
C27 C28 C29 C30 -177.8(5) . .
C28 C29 C30 C31 1.0(8) . .
C28 C29 C30 C51 -178.3(5) . .
C29 C30 C31 C32 -2.1(8) . .
C51 C30 C31 C32 177.3(6) . .
C28 N13 C32 C31 3.1(9) . .
Co1 N13 C32 C31 -174.6(4) . .
C30 C31 C32 N13 0.0(9) . .
C19 C20 C43 C45D 169.2(17) . .
C21 C20 C43 C45D -10.9(18) . .
C19 C20 C43 C45 118.2(9) . .
C21 C20 C43 C45 -61.9(11) . .
C19 C20 C43 C46 -13.4(11) . .
C21 C20 C43 C46 166.6(7) . .
C19 C20 C43 C44D -38(2) . .
C21 C20 C43 C44D 142(2) . .
C19 C20 C43 C44 -126.4(8) . .
C21 C20 C43 C44 53.5(8) . .
C19 C20 C43 C46D 71.7(13) . .
C21 C20 C43 C46D -108.3(13) . .
C31 C30 C51 C53 -179.2(6) . .
C29 C30 C51 C53 0.1(9) . .
C31 C30 C51 C54 59.3(9) . .
C29 C30 C51 C54 -121.4(8) . .
C31 C30 C51 C52 -56.7(8) . .
C29 C30 C51 C52 122.7(7) . .
C9 N7 B1 N9 118.4(7) . .
N6 N7 B1 N9 -64.0(8) . .
C9 N7 B1 N5 -123.8(7) . .
N6 N7 B1 N5 53.8(8) . .
C12 N9 B1 N7 -119.5(7) . .
N8 N9 B1 N7 54.2(7) . .
C12 N9 B1 N5 123.8(7) . .
N8 N9 B1 N5 -62.5(7) . .
C6 N5 B1 N7 118.8(8) . .
N4 N5 B1 N7 -60.7(7) . .
C6 N5 B1 N9 -124.1(8) . .
N4 N5 B1 N9 56.4(8) . .
C26 C25 C47 C50 158.0(6) . .
C24 C25 C47 C50 -26.9(8) . .
C26 C25 C47 C48 37.3(7) . .
C24 C25 C47 C48 -147.6(5) . .
C26 C25 C47 C49 -81.9(7) . .
C24 C25 C47 C49 93.3(6) . .
C16 C15 C39 C40D 167.4(18) . .
C14 C15 C39 C40D -7(2) . .
C16 C15 C39 C42D -49(2) . .
C14 C15 C39 C42D 137.0(18) . .
C16 C15 C39 C41 1(2) . .
C14 C15 C39 C41 -173.5(17) . .
C16 C15 C39 C42 134.2(16) . .
C14 C15 C39 C42 -40(2) . .
C16 C15 C39 C40 -115.1(18) . .
C14 C15 C39 C40 70.6(19) . .
C16 C15 C39 C41D 52.9(18) . .
C14 C15 C39 C41D -121.3(15) . .
