#------------------------------------------------------------------------------
#$Date: 2016-09-07 17:55:25 +0300 (Wed, 07 Sep 2016) $
#$Revision: 186237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/66/4086691.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_4086691
loop_
_publ_author_name
'Shepard, Scott M.'
'Diaconescu, Paula L.'
_publ_section_title
;
 Redox-Switchable Hydroelementation of a Cobalt Complex Supported by a
 Ferrocene-Based Ligand
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2446
_journal_paper_doi               10.1021/acs.organomet.6b00317
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C186 H163 B2 Co2 F48 Fe2 N4 O4'
_chemical_formula_weight         3681.38
_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                93.8890(10)
_cell_angle_beta                 103.4550(10)
_cell_angle_gamma                94.3690(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6844(8)
_cell_length_b                   15.1762(9)
_cell_length_c                   22.9468(14)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.37
_cell_volume                     4266.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70603
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.7745
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1887
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         24543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+4.5175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                20973
_reflns_number_total             24543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00317_si_002.cif
_cod_data_source_block           pld1507sm_a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086691
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.018108(19) 0.246958(16) 0.287032(10) 0.01570(6) Uani 1 1 d . . .
Fe1 Fe -0.13365(2) 0.263927(17) 0.129642(11) 0.01563(6) Uani 1 1 d . . .
N1 N 0.00437(12) 0.15538(10) 0.21820(7) 0.0168(3) Uani 1 1 d . . .
N2 N -0.05191(12) 0.35366(10) 0.25558(6) 0.0149(3) Uani 1 1 d . . .
O1 O 0.16625(10) 0.23399(9) 0.31964(6) 0.0186(2) Uani 1 1 d . . .
O2 O -0.06626(11) 0.23719(8) 0.34480(6) 0.0183(2) Uani 1 1 d . . .
B1 B 0.64300(15) 0.63414(12) 0.19811(8) 0.0142(3) Uani 1 1 d . . .
C1 C -0.08563(14) 0.14799(12) 0.16868(8) 0.0180(3) Uani 1 1 d . . .
C2 C -0.19382(15) 0.16344(12) 0.17303(9) 0.0215(4) Uani 1 1 d . . .
H2 H -0.2194 0.1709 0.2110 0.026 Uiso 1 1 calc R . .
C3 C -0.25952(16) 0.16169(14) 0.11323(10) 0.0277(4) Uani 1 1 d . . .
H3 H -0.3392 0.1691 0.1020 0.033 Uiso 1 1 calc R . .
C4 C -0.19288(18) 0.14673(14) 0.07241(10) 0.0291(4) Uani 1 1 d . . .
H4 H -0.2172 0.1429 0.0275 0.035 Uiso 1 1 calc R . .
C5 C -0.08508(16) 0.13899(13) 0.10631(8) 0.0227(4) Uani 1 1 d . . .
H5 H -0.0207 0.1283 0.0895 0.027 Uiso 1 1 calc R . .
C6 C -0.07226(13) 0.37052(11) 0.19494(8) 0.0147(3) Uani 1 1 d . . .
C7 C -0.17475(14) 0.38884(12) 0.15795(8) 0.0168(3) Uani 1 1 d . . .
H7 H -0.2415 0.4004 0.1723 0.020 Uiso 1 1 calc R . .
C8 C -0.16462(15) 0.38866(13) 0.09770(8) 0.0206(3) Uani 1 1 d . . .
H8 H -0.2229 0.4000 0.0621 0.025 Uiso 1 1 calc R . .
C9 C -0.05703(16) 0.36887(14) 0.09670(8) 0.0220(4) Uani 1 1 d . . .
H9 H -0.0263 0.3650 0.0603 0.026 Uiso 1 1 calc R . .
C10 C -0.00008(14) 0.35644(12) 0.15662(8) 0.0181(3) Uani 1 1 d . . .
H10 H 0.0776 0.3434 0.1697 0.022 Uiso 1 1 calc R . .
C11 C 0.08507(14) 0.10775(11) 0.21355(8) 0.0165(3) Uani 1 1 d . . .
H11 H 0.0716 0.0654 0.1796 0.020 Uiso 1 1 calc R . .
C12 C 0.18947(14) 0.11233(11) 0.25318(8) 0.0155(3) Uani 1 1 d . . .
C13 C 0.22718(14) 0.17537(11) 0.30477(7) 0.0147(3) Uani 1 1 d . . .
C14 C 0.33671(14) 0.17392(12) 0.33987(7) 0.0156(3) Uani 1 1 d . . .
C15 C 0.40044(15) 0.11356(12) 0.32107(8) 0.0195(3) Uani 1 1 d . A .
H15 H 0.4729 0.1132 0.3444 0.023 Uiso 1 1 calc R . .
C16 C 0.36592(16) 0.05204(13) 0.26953(9) 0.0225(4) Uani 1 1 d . . .
C17 C 0.26050(15) 0.05175(12) 0.23747(8) 0.0195(3) Uani 1 1 d . A .
H17 H 0.2339 0.0097 0.2036 0.023 Uiso 1 1 calc R . .
C18 C 0.4435(10) -0.0083(8) 0.2451(3) 0.0296(15) Uani 0.640(7) 1 d P A 3
C21 C 0.5610(4) 0.0082(5) 0.2843(3) 0.0510(16) Uani 0.640(7) 1 d P A 3
H21A H 0.6081 -0.0294 0.2675 0.076 Uiso 0.640(7) 1 calc PR A 3
H21B H 0.5619 -0.0062 0.3254 0.076 Uiso 0.640(7) 1 calc PR A 3
H21C H 0.5876 0.0707 0.2849 0.076 Uiso 0.640(7) 1 calc PR A 3
C19 C 0.4488(5) 0.0110(4) 0.1815(2) 0.0630(19) Uani 0.640(7) 1 d P A 3
H19A H 0.4996 -0.0263 0.1678 0.094 Uiso 0.640(7) 1 calc PR A 3
H19B H 0.4739 0.0736 0.1813 0.094 Uiso 0.640(7) 1 calc PR A 3
H19C H 0.3762 -0.0019 0.1545 0.094 Uiso 0.640(7) 1 calc PR A 3
C20 C 0.4032(6) -0.1049(3) 0.2462(4) 0.0648(19) Uani 0.640(7) 1 d P A 3
H20A H 0.3294 -0.1169 0.2204 0.078 Uiso 0.640(7) 1 calc PR A 3
H20B H 0.4023 -0.1168 0.2875 0.078 Uiso 0.640(7) 1 calc PR A 3
H20C H 0.4519 -0.1431 0.2314 0.078 Uiso 0.640(7) 1 calc PR A 3
C81 C 0.4668(8) -0.0725(6) 0.3180(4) 0.057(3) Uani 0.360(7) 1 d P A 4
H81A H 0.3987 -0.1011 0.3240 0.085 Uiso 0.360(7) 1 calc PR A 4
H81B H 0.5031 -0.0331 0.3539 0.085 Uiso 0.360(7) 1 calc PR A 4
H81C H 0.5146 -0.1180 0.3112 0.085 Uiso 0.360(7) 1 calc PR A 4
C80 C 0.4417(19) -0.0174(14) 0.2623(6) 0.037(4) Uani 0.360(7) 1 d P A 4
C83 C 0.5454(8) 0.0268(7) 0.2545(6) 0.048(2) Uani 0.360(7) 1 d P A 4
H83A H 0.5946 -0.0182 0.2490 0.072 Uiso 0.360(7) 1 calc PR A 4
H83B H 0.5795 0.0670 0.2903 0.072 Uiso 0.360(7) 1 calc PR A 4
H83C H 0.5306 0.0606 0.2191 0.072 Uiso 0.360(7) 1 calc PR A 4
C82 C 0.3882(8) -0.0840(7) 0.2088(6) 0.059(3) Uani 0.360(7) 1 d P A 4
H82A H 0.3617 -0.0521 0.1733 0.071 Uiso 0.360(7) 1 calc PR A 4
H82B H 0.3269 -0.1190 0.2180 0.071 Uiso 0.360(7) 1 calc PR A 4
H82C H 0.4416 -0.1235 0.2006 0.071 Uiso 0.360(7) 1 calc PR A 4
C22 C 0.38008(15) 0.23801(13) 0.39674(8) 0.0188(3) Uani 1 1 d . . .
C23 C 0.37707(16) 0.33513(13) 0.38144(9) 0.0222(4) Uani 1 1 d . . .
H23A H 0.4199 0.3456 0.3517 0.033 Uiso 1 1 calc R . .
H23B H 0.4078 0.3747 0.4180 0.033 Uiso 1 1 calc R . .
H23C H 0.3015 0.3469 0.3648 0.033 Uiso 1 1 calc R . .
C24 C 0.49838(16) 0.22540(15) 0.42733(9) 0.0270(4) Uani 1 1 d . . .
H24A H 0.5031 0.1643 0.4382 0.041 Uiso 1 1 calc R . .
H24B H 0.5227 0.2665 0.4637 0.041 Uiso 1 1 calc R . .
H24C H 0.5449 0.2374 0.3996 0.041 Uiso 1 1 calc R . .
C25 C 0.31051(18) 0.22050(15) 0.44229(9) 0.0261(4) Uani 1 1 d . . .
H25A H 0.2351 0.2317 0.4248 0.039 Uiso 1 1 calc R . .
H25B H 0.3395 0.2600 0.4791 0.039 Uiso 1 1 calc R . .
H25C H 0.3127 0.1587 0.4519 0.039 Uiso 1 1 calc R . .
C26 C -0.09825(13) 0.40298(11) 0.29031(8) 0.0149(3) Uani 1 1 d . . .
H26 H -0.1266 0.4548 0.2743 0.018 Uiso 1 1 calc R . .
C27 C -0.11042(13) 0.38743(11) 0.34858(7) 0.0146(3) Uani 1 1 d . . .
C28 C -0.09863(14) 0.30345(11) 0.37290(7) 0.0146(3) Uani 1 1 d . . .
C29 C -0.12795(15) 0.29225(12) 0.42899(8) 0.0179(3) Uani 1 1 d . . .
C30 C -0.16255(16) 0.36403(12) 0.45684(8) 0.0193(3) Uani 1 1 d . . .
H30 H -0.1809 0.3564 0.4941 0.023 Uiso 1 1 calc R . .
C31 C -0.17291(14) 0.44845(12) 0.43421(8) 0.0171(3) Uani 1 1 d . . .
C32 C -0.14816(14) 0.45791(11) 0.38004(8) 0.0160(3) Uani 1 1 d . . .
H32 H -0.1563 0.5130 0.3629 0.019 Uiso 1 1 calc R . .
C33 C -0.1206(2) 0.20282(13) 0.45592(9) 0.0265(4) Uani 1 1 d . . .
C34 C -0.2006(2) 0.13248(14) 0.41306(11) 0.0337(5) Uani 1 1 d . . .
H34A H -0.1806 0.1267 0.3743 0.051 Uiso 1 1 calc R . .
H34B H -0.2746 0.1506 0.4070 0.051 Uiso 1 1 calc R . .
H34C H -0.1975 0.0753 0.4306 0.051 Uiso 1 1 calc R . .
C35 C -0.0036(2) 0.17596(16) 0.46647(11) 0.0374(5) Uani 1 1 d . . .
H35A H 0.0173 0.1700 0.4280 0.056 Uiso 1 1 calc R . .
H35B H 0.0002 0.1192 0.4844 0.056 Uiso 1 1 calc R . .
H35C H 0.0462 0.2216 0.4937 0.056 Uiso 1 1 calc R . .
C36 C -0.1518(3) 0.20654(17) 0.51663(12) 0.0487(8) Uani 1 1 d . . .
H36A H -0.2277 0.2201 0.5109 0.073 Uiso 1 1 calc R . .
H36B H -0.1042 0.2529 0.5444 0.073 Uiso 1 1 calc R . .
H36C H -0.1436 0.1491 0.5334 0.073 Uiso 1 1 calc R . .
C37 C -0.21410(16) 0.52193(13) 0.46933(8) 0.0212(3) Uani 1 1 d . . .
C38 C -0.2079(2) 0.60956(15) 0.44079(10) 0.0355(5) Uani 1 1 d . . .
H38A H -0.1324 0.6264 0.4394 0.053 Uiso 1 1 calc R . .
H38B H -0.2330 0.6558 0.4648 0.053 Uiso 1 1 calc R . .
H38C H -0.2542 0.6027 0.3998 0.053 Uiso 1 1 calc R . .
C39 C -0.33327(19) 0.4947(2) 0.46918(13) 0.0406(6) Uani 1 1 d . . .
H39A H -0.3767 0.4847 0.4276 0.061 Uiso 1 1 calc R . .
H39B H -0.3615 0.5421 0.4906 0.061 Uiso 1 1 calc R . .
H39C H -0.3376 0.4400 0.4892 0.061 Uiso 1 1 calc R . .
C40 C -0.1453(2) 0.53642(15) 0.53442(9) 0.0302(4) Uani 1 1 d . . .
H40A H -0.0692 0.5535 0.5343 0.045 Uiso 1 1 calc R . .
H40B H -0.1499 0.4814 0.5541 0.045 Uiso 1 1 calc R . .
H40C H -0.1728 0.5837 0.5564 0.045 Uiso 1 1 calc R . .
C41 C 0.59698(13) 0.52901(11) 0.18323(7) 0.0135(3) Uani 1 1 d . . .
C42 C 0.55425(14) 0.49309(12) 0.12374(8) 0.0156(3) Uani 1 1 d . . .
H42 H 0.5446 0.5316 0.0924 0.019 Uiso 1 1 calc R . .
C43 C 0.52546(14) 0.40236(12) 0.10935(8) 0.0168(3) Uani 1 1 d . . .
C44 C 0.53683(14) 0.34378(12) 0.15337(8) 0.0174(3) Uani 1 1 d . . .
H44 H 0.5166 0.2821 0.1434 0.021 Uiso 1 1 calc R . .
C45 C 0.57897(13) 0.37810(11) 0.21296(8) 0.0154(3) Uani 1 1 d . . .
C46 C 0.60916(13) 0.46834(11) 0.22747(7) 0.0142(3) Uani 1 1 d . . .
H46 H 0.6388 0.4896 0.2684 0.017 Uiso 1 1 calc R . .
C47 C 0.59564(15) 0.31441(12) 0.26068(9) 0.0195(3) Uani 1 1 d . . .
C48 C 0.48438(17) 0.36899(13) 0.04439(9) 0.0238(4) Uani 1 1 d . . .
C49 C 0.63189(14) 0.67434(11) 0.26393(7) 0.0158(3) Uani 1 1 d . . .
C50 C 0.54596(15) 0.64531(12) 0.28910(8) 0.0187(3) Uani 1 1 d . . .
H50 H 0.4953 0.5976 0.2685 0.022 Uiso 1 1 calc R . .
C51 C 0.53269(15) 0.68413(13) 0.34324(8) 0.0209(3) Uani 1 1 d . B .
C52 C 0.60565(16) 0.75313(13) 0.37550(8) 0.0217(4) Uani 1 1 d . . .
H52 H 0.5975 0.7789 0.4129 0.026 Uiso 1 1 calc R . .
C53 C 0.69041(16) 0.78293(12) 0.35136(8) 0.0194(3) Uani 1 1 d . . .
C54 C 0.70234(15) 0.74602(11) 0.29626(8) 0.0178(3) Uani 1 1 d . . .
H54 H 0.7597 0.7700 0.2802 0.021 Uiso 1 1 calc R . .
C55 C 0.43806(18) 0.65177(18) 0.36740(10) 0.0331(5) Uani 1 1 d . . .
C56 C 0.77412(19) 0.85575(13) 0.38421(9) 0.0270(4) Uani 1 1 d . . .
C57 C 0.57033(14) 0.69507(11) 0.15056(7) 0.0151(3) Uani 1 1 d . . .
C58 C 0.45601(14) 0.68343(12) 0.13855(8) 0.0175(3) Uani 1 1 d . . .
H58 H 0.4224 0.6368 0.1555 0.021 Uiso 1 1 calc R . .
C59 C 0.39067(15) 0.73796(13) 0.10267(8) 0.0197(3) Uani 1 1 d . . .
C60 C 0.43606(16) 0.80555(13) 0.07580(8) 0.0211(3) Uani 1 1 d . . .
H60 H 0.3913 0.8422 0.0508 0.025 Uiso 1 1 calc R . .
C61 C 0.54820(16) 0.81796(12) 0.08651(9) 0.0209(3) Uani 1 1 d . . .
C62 C 0.61418(15) 0.76448(12) 0.12391(9) 0.0198(3) Uani 1 1 d . . .
H62 H 0.6911 0.7757 0.1314 0.024 Uiso 1 1 calc R . .
C63 C 0.26966(17) 0.72152(18) 0.09093(10) 0.0318(5) Uani 1 1 d . . .
C64 C 0.5987(2) 0.89008(15) 0.05730(12) 0.0352(5) Uani 1 1 d . . .
C65 C 0.76943(13) 0.63433(11) 0.19198(8) 0.0147(3) Uani 1 1 d . . .
C66 C 0.85821(14) 0.63261(12) 0.24173(8) 0.0176(3) Uani 1 1 d . . .
H66 H 0.8459 0.6370 0.2811 0.021 Uiso 1 1 calc R . .
C67 C 0.96319(15) 0.62472(13) 0.23512(9) 0.0213(4) Uani 1 1 d . . .
C68 C 0.98528(15) 0.61692(14) 0.17857(10) 0.0241(4) Uani 1 1 d . . .
H68 H 1.0571 0.6110 0.1741 0.029 Uiso 1 1 calc R . .
C69 C 0.89915(15) 0.61808(13) 0.12889(9) 0.0206(3) Uani 1 1 d . . .
C70 C 0.79372(14) 0.62623(12) 0.13546(8) 0.0172(3) Uani 1 1 d . . .
H70 H 0.7364 0.6263 0.1004 0.021 Uiso 1 1 calc R . .
C71 C 1.05631(17) 0.62413(16) 0.28950(10) 0.0310(5) Uani 1 1 d . . .
C72 C 0.91924(18) 0.61304(16) 0.06716(10) 0.0303(4) Uani 1 1 d . . .
C1S C 0.26737(16) 0.31430(17) 0.15093(10) 0.0297(4) Uani 1 1 d . . .
C2S C 0.28808(16) 0.34152(17) 0.21233(10) 0.0298(4) Uani 1 1 d . . .
H2S H 0.3053 0.2992 0.2409 0.036 Uiso 1 1 calc R . .
C3S C 0.28395(18) 0.42901(18) 0.23208(10) 0.0336(5) Uani 1 1 d . . .
H3S H 0.2982 0.4462 0.2740 0.040 Uiso 1 1 calc R . .
C4S C 0.25914(19) 0.49166(19) 0.19106(12) 0.0361(5) Uani 1 1 d . . .
H4S H 0.2563 0.5518 0.2045 0.043 Uiso 1 1 calc R . .
C5S C 0.23833(19) 0.46531(19) 0.12972(11) 0.0370(5) Uani 1 1 d . . .
H5S H 0.2209 0.5078 0.1012 0.044 Uiso 1 1 calc R . .
C6S C 0.24286(17) 0.37836(19) 0.11023(10) 0.0339(5) Uani 1 1 d . . .
H6S H 0.2291 0.3616 0.0683 0.041 Uiso 1 1 calc R . .
C7S C 0.2699(2) 0.2196(2) 0.12954(12) 0.0403(6) Uani 1 1 d . . .
H7SA H 0.1961 0.1894 0.1204 0.060 Uiso 1 1 calc R . .
H7SB H 0.3173 0.1904 0.1610 0.060 Uiso 1 1 calc R . .
H7SC H 0.2981 0.2167 0.0932 0.060 Uiso 1 1 calc R . .
C8S C 1.0115(3) 0.9466(2) 0.29110(15) 0.0548(8) Uani 1 1 d . . .
C9S C 1.0682(3) 0.8909(2) 0.26345(18) 0.0583(9) Uani 1 1 d . . .
H9S H 1.1380 0.8774 0.2847 0.070 Uiso 1 1 calc R . .
C98 C 0.5818(7) 0.0441(4) 0.5494(4) 0.1297(19) Uani 1 1 d . . .
C97 C 0.6536(15) 0.0901(9) 0.5999(7) 0.1297(19) Uani 0.50 1 d P . .
C96 C 0.3849(7) -0.0092(4) 0.4975(4) 0.1297(19) Uani 1 1 d . . .
C95 C 0.4639(8) 0.0368(4) 0.5479(4) 0.1297(19) Uani 1 1 d . . .
C93 C 0.1085(2) 1.00408(19) 0.03084(14) 0.0429(6) Uani 1 1 d . . .
C92 C 0.0331(2) 0.9391(2) 0.04027(15) 0.0464(7) Uani 1 1 d . . .
H92 H 0.0560 0.8968 0.0681 0.056 Uiso 1 1 calc R . .
C91 C -0.0743(2) 0.93489(19) 0.00988(15) 0.0464(7) Uani 1 1 d . . .
H91 H -0.1252 0.8900 0.0169 0.056 Uiso 1 1 calc R . .
C86 C 1.0254(3) 0.8533(2) 0.20442(19) 0.0611(9) Uani 1 1 d . . .
H86 H 1.0660 0.8151 0.1856 0.073 Uiso 1 1 calc R . .
C87 C 0.9241(3) 0.8723(2) 0.17400(17) 0.0572(8) Uani 1 1 d . . .
H87 H 0.8941 0.8469 0.1340 0.069 Uiso 1 1 calc R . .
C88 C 0.8662(3) 0.9279(2) 0.20140(17) 0.0595(9) Uani 1 1 d . . .
H88 H 0.7961 0.9409 0.1803 0.071 Uiso 1 1 calc R . .
C73 C 0.9089(3) 0.9646(2) 0.25875(18) 0.0588(9) Uani 1 1 d . . .
H73 H 0.8680 1.0032 0.2771 0.071 Uiso 1 1 calc R . .
C85 C 1.0581(5) 0.9896(3) 0.35356(18) 0.0862(15) Uani 1 1 d . . .
H85A H 1.1338 0.9760 0.3673 0.129 Uiso 1 1 calc R . .
H85B H 1.0153 0.9668 0.3807 0.129 Uiso 1 1 calc R . .
H85C H 1.0558 1.0540 0.3535 0.129 Uiso 1 1 calc R . .
C84 C 0.2219(4) 1.0070(3) 0.0590(2) 0.0370(10) Uani 0.50 1 d P . .
H84A H 0.2640 1.0082 0.0282 0.044 Uiso 0.50 1 calc PR . .
H84B H 0.2357 0.9544 0.0811 0.044 Uiso 0.50 1 calc PR . .
H84C H 0.2438 1.0605 0.0870 0.044 Uiso 0.50 1 calc PR . .
F1 F 0.51243(11) 0.25130(9) 0.25216(7) 0.0340(3) Uani 1 1 d . . .
F2 F 0.60963(12) 0.35348(9) 0.31611(6) 0.0308(3) Uani 1 1 d . . .
F3 F 0.68495(10) 0.27113(9) 0.26096(6) 0.0291(3) Uani 1 1 d . . .
F4 F 0.44064(17) 0.28512(10) 0.03679(7) 0.0508(5) Uani 1 1 d . . .
F5 F 0.40765(12) 0.41638(11) 0.01458(6) 0.0401(3) Uani 1 1 d . . .
F6 F 0.56347(12) 0.37382(11) 0.01467(6) 0.0376(3) Uani 1 1 d . . .
F7 F 0.3459(3) 0.6650(3) 0.33108(18) 0.0629(5) Uani 0.537(2) 1 d P B 1
F9 F 0.4298(3) 0.5607(3) 0.36470(19) 0.0629(5) Uani 0.537(2) 1 d P B 1
F8 F 0.4423(3) 0.6825(3) 0.4212(2) 0.0629(5) Uani 0.537(2) 1 d P B 1
F51 F 0.3680(3) 0.7169(3) 0.3685(2) 0.0629(5) Uani 0.463(2) 1 d P B 2
F52 F 0.4689(4) 0.6395(4) 0.4271(2) 0.0629(5) Uani 0.463(2) 1 d P B 2
F53 F 0.3725(4) 0.5879(4) 0.3370(2) 0.0629(5) Uani 0.463(2) 1 d P B 2
F10 F 0.76669(17) 0.93023(9) 0.35606(8) 0.0510(4) Uani 1 1 d . . .
F11 F 0.87578(12) 0.83455(10) 0.38790(7) 0.0386(3) Uani 1 1 d . . .
F12 F 0.76640(14) 0.87641(12) 0.44022(7) 0.0474(4) Uani 1 1 d . . .
F13 F 0.22821(12) 0.65751(16) 0.04630(7) 0.0587(5) Uani 1 1 d . . .
F14 F 0.23576(11) 0.69568(11) 0.13829(6) 0.0355(3) Uani 1 1 d . . .
F15 F 0.21935(14) 0.79388(15) 0.07528(11) 0.0694(7) Uani 1 1 d . . .
F16 F 0.69429(14) 0.87158(13) 0.04675(10) 0.0591(5) Uani 1 1 d . . .
F17 F 0.6168(2) 0.96734(11) 0.09002(10) 0.0746(7) Uani 1 1 d . . .
F18 F 0.53663(14) 0.90496(11) 0.00413(8) 0.0489(4) Uani 1 1 d . . .
F19 F 1.13725(16) 0.68257(15) 0.28894(12) 0.0883(9) Uani 1 1 d . . .
F20 F 1.09888(15) 0.54701(12) 0.29202(9) 0.0576(5) Uani 1 1 d . . .
F21 F 1.02798(16) 0.6375(2) 0.34038(8) 0.1008(11) Uani 1 1 d . . .
F22 F 0.9226(2) 0.69184(12) 0.04531(8) 0.0651(6) Uani 1 1 d . . .
F23 F 1.01314(13) 0.57932(16) 0.06490(8) 0.0603(5) Uani 1 1 d . . .
F24 F 0.84249(12) 0.56109(10) 0.02700(6) 0.0340(3) Uani 1 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 '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
O1 Co1 O2 112.27(6) . .
O1 Co1 N1 94.09(6) . .
O2 Co1 N1 122.74(6) . .
O1 Co1 N2 129.37(6) . .
O2 Co1 N2 92.76(6) . .
N1 Co1 N2 108.63(6) . .
C10 Fe1 C2 131.93(7) . .
C10 Fe1 C9 40.36(7) . .
C2 Fe1 C9 172.29(8) . .
C10 Fe1 C3 171.93(8) . .
C2 Fe1 C3 40.16(8) . .
C9 Fe1 C3 147.55(8) . .
C10 Fe1 C1 105.76(7) . .
C2 Fe1 C1 40.28(7) . .
C9 Fe1 C1 135.61(7) . .
C3 Fe1 C1 66.95(8) . .
C10 Fe1 C6 40.09(6) . .
C2 Fe1 C6 106.77(7) . .
C9 Fe1 C6 66.99(7) . .
C3 Fe1 C6 136.98(8) . .
C1 Fe1 C6 107.12(7) . .
C10 Fe1 C7 67.39(7) . .
C2 Fe1 C7 111.86(7) . .
C9 Fe1 C7 66.67(7) . .
C3 Fe1 C7 115.21(8) . .
C1 Fe1 C7 137.47(7) . .
C6 Fe1 C7 39.94(6) . .
C10 Fe1 C8 67.39(7) . .
C2 Fe1 C8 143.26(7) . .
C9 Fe1 C8 39.78(7) . .
C3 Fe1 C8 119.76(8) . .
C1 Fe1 C8 172.93(7) . .
C6 Fe1 C8 66.67(7) . .
C7 Fe1 C8 39.34(7) . .
C10 Fe1 C5 110.40(8) . .
C2 Fe1 C5 67.32(8) . .
C9 Fe1 C5 113.65(8) . .
C3 Fe1 C5 66.58(8) . .
C1 Fe1 C5 39.75(7) . .
C6 Fe1 C5 136.62(7) . .
C7 Fe1 C5 176.46(7) . .
C8 Fe1 C5 143.02(8) . .
C10 Fe1 C4 142.20(8) . .
C2 Fe1 C4 66.96(9) . .
C9 Fe1 C4 119.00(9) . .
C3 Fe1 C4 39.44(9) . .
C1 Fe1 C4 66.45(8) . .
C6 Fe1 C4 173.17(8) . .
C7 Fe1 C4 143.85(7) . .
C8 Fe1 C4 119.90(8) . .
C5 Fe1 C4 39.41(7) . .
C11 N1 C1 116.86(15) . .
C11 N1 Co1 121.57(12) . .
C1 N1 Co1 120.98(11) . .
C26 N2 C6 116.50(14) . .
C26 N2 Co1 119.36(12) . .
C6 N2 Co1 123.10(11) . .
C13 O1 Co1 129.72(11) . .
C28 O2 Co1 125.34(12) . .
C49 B1 C57 104.33(13) . .
C49 B1 C41 112.51(14) . .
C57 B1 C41 110.73(13) . .
C49 B1 C65 113.64(13) . .
C57 B1 C65 112.91(14) . .
C41 B1 C65 102.97(13) . .
N1 C1 C5 127.54(17) . .
N1 C1 C2 123.76(17) . .
C5 C1 C2 107.96(16) . .
N1 C1 Fe1 118.30(12) . .
C5 C1 Fe1 70.68(11) . .
C2 C1 Fe1 68.86(10) . .
C3 C2 C1 107.49(18) . .
C3 C2 Fe1 70.64(12) . .
C1 C2 Fe1 70.85(11) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
Fe1 C2 H2 126.2 . .
C4 C3 C2 108.41(17) . .
C4 C3 Fe1 71.29(12) . .
C2 C3 Fe1 69.20(11) . .
C4 C3 H3 125.8 . .
C2 C3 H3 125.8 . .
Fe1 C3 H3 125.8 . .
C3 C4 C5 108.30(18) . .
C3 C4 Fe1 69.27(11) . .
C5 C4 Fe1 70.13(11) . .
C3 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
Fe1 C4 H4 125.8 . .
C4 C5 C1 107.82(18) . .
C4 C5 Fe1 70.46(11) . .
C1 C5 Fe1 69.57(10) . .
C4 C5 H5 126.1 . .
C1 C5 H5 126.1 . .
Fe1 C5 H5 126.1 . .
N2 C6 C10 125.13(15) . .
N2 C6 C7 126.22(15) . .
C10 C6 C7 107.75(15) . .
N2 C6 Fe1 118.17(12) . .
C10 C6 Fe1 68.61(10) . .
C7 C6 Fe1 70.24(10) . .
C8 C7 C6 108.21(15) . .
C8 C7 Fe1 70.46(10) . .
C6 C7 Fe1 69.82(10) . .
C8 C7 H7 125.9 . .
C6 C7 H7 125.9 . .
Fe1 C7 H7 125.9 . .
C7 C8 C9 107.96(16) . .
C7 C8 Fe1 70.20(10) . .
C9 C8 Fe1 69.02(11) . .
C7 C8 H8 126.0 . .
C9 C8 H8 126.0 . .
Fe1 C8 H8 126.0 . .
C8 C9 C10 108.38(16) . .
C8 C9 Fe1 71.20(11) . .
C10 C9 Fe1 69.23(11) . .
C8 C9 H9 125.8 . .
C10 C9 H9 125.8 . .
Fe1 C9 H9 125.8 . .
C6 C10 C9 107.68(15) . .
C6 C10 Fe1 71.30(10) . .
C9 C10 Fe1 70.41(11) . .
C6 C10 H10 126.1 . .
C9 C10 H10 126.1 . .
Fe1 C10 H10 126.1 . .
N1 C11 C12 127.60(16) . .
N1 C11 H11 116.2 . .
C12 C11 H11 116.2 . .
C11 C12 C17 115.59(15) . .
C11 C12 C13 124.39(15) . .
C17 C12 C13 119.96(15) . .
O1 C13 C12 122.06(15) . .
O1 C13 C14 119.75(15) . .
C12 C13 C14 118.18(15) . .
C15 C14 C13 118.05(16) . .
C15 C14 C22 121.62(15) . .
C13 C14 C22 120.33(15) . .
C14 C15 C16 124.84(17) . .
C14 C15 H15 117.6 . .
C16 C15 H15 117.6 . .
C17 C16 C15 116.82(16) . .
C17 C16 C80 125.8(8) . .
C15 C16 C80 116.3(7) . .
C17 C16 C18 119.2(4) . .
C15 C16 C18 123.8(4) . .
C16 C17 C12 122.11(17) . .
C16 C17 H17 118.9 . .
C12 C17 H17 118.9 . .
C20 C18 C19 110.3(8) . .
C20 C18 C21 108.4(8) . .
C19 C18 C21 106.7(8) . .
C20 C18 C16 108.9(7) . .
C19 C18 C16 111.3(6) . .
C21 C18 C16 111.2(7) . .
C83 C80 C16 109.0(14) . .
C83 C80 C82 111.3(13) . .
C16 C80 C82 110.0(13) . .
C83 C80 C81 108.8(14) . .
C16 C80 C81 111.8(11) . .
C82 C80 C81 105.9(15) . .
C24 C22 C14 111.84(15) . .
C24 C22 C23 107.26(16) . .
C14 C22 C23 110.91(14) . .
C24 C22 C25 107.66(16) . .
C14 C22 C25 109.36(16) . .
C23 C22 C25 109.72(15) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N2 C26 C27 127.38(16) . .
N2 C26 H26 116.3 . .
C27 C26 H26 116.3 . .
C26 C27 C32 115.90(15) . .
C26 C27 C28 123.26(15) . .
C32 C27 C28 120.44(15) . .
O2 C28 C27 122.00(15) . .
O2 C28 C29 119.92(15) . .
C27 C28 C29 118.03(15) . .
C30 C29 C28 117.85(16) . .
C30 C29 C33 121.97(16) . .
C28 C29 C33 120.17(16) . .
C29 C30 C31 125.13(16) . .
C29 C30 H30 117.4 . .
C31 C30 H30 117.4 . .
C32 C31 C30 116.76(16) . .
C32 C31 C37 123.53(16) . .
C30 C31 C37 119.67(16) . .
C31 C32 C27 121.73(16) . .
C31 C32 H32 119.1 . .
C27 C32 H32 119.1 . .
C29 C33 C36 111.47(17) . .
C29 C33 C34 109.13(17) . .
C36 C33 C34 107.6(2) . .
C29 C33 C35 110.37(18) . .
C36 C33 C35 107.6(2) . .
C34 C33 C35 110.61(19) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C31 C37 C38 111.21(16) . .
C31 C37 C39 108.53(17) . .
C38 C37 C39 108.9(2) . .
C31 C37 C40 110.48(15) . .
C38 C37 C40 108.02(18) . .
C39 C37 C40 109.69(19) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C46 116.19(15) . .
C42 C41 B1 120.67(15) . .
C46 C41 B1 122.75(14) . .
C43 C42 C41 121.81(16) . .
C43 C42 H42 119.1 . .
C41 C42 H42 119.1 . .
C44 C43 C42 121.30(16) . .
C44 C43 C48 120.28(16) . .
C42 C43 C48 118.40(16) . .
C43 C44 C45 117.89(16) . .
C43 C44 H44 121.1 . .
C45 C44 H44 121.1 . .
C46 C45 C44 121.04(16) . .
C46 C45 C47 120.78(16) . .
C44 C45 C47 118.12(16) . .
C45 C46 C41 121.76(15) . .
C45 C46 H46 119.1 . .
C41 C46 H46 119.1 . .
F2 C47 F1 107.34(16) . .
F2 C47 F3 106.18(15) . .
F1 C47 F3 105.81(15) . .
F2 C47 C45 113.37(15) . .
F1 C47 C45 112.34(15) . .
F3 C47 C45 111.31(15) . .
F4 C48 F6 107.49(17) . .
F4 C48 F5 106.21(18) . .
F6 C48 F5 105.01(17) . .
F4 C48 C43 112.79(17) . .
F6 C48 C43 111.89(16) . .
F5 C48 C43 112.93(16) . .
C54 C49 C50 115.81(16) . .
C54 C49 B1 121.54(16) . .
C50 C49 B1 122.39(15) . .
C51 C50 C49 122.09(17) . .
C51 C50 H50 119.0 . .
C49 C50 H50 119.0 . .
C52 C51 C50 121.07(18) . .
C52 C51 C55 119.08(17) . .
C50 C51 C55 119.85(18) . .
C53 C52 C51 117.72(17) . .
C53 C52 H52 121.1 . .
C51 C52 H52 121.1 . .
C52 C53 C54 121.48(17) . .
C52 C53 C56 120.89(17) . .
C54 C53 C56 117.63(18) . .
C53 C54 C49 121.76(18) . .
C53 C54 H54 119.1 . .
C49 C54 H54 119.1 . .
F53 C55 F8 126.6(3) . .
F53 C55 F7 57.8(3) . .
F8 C55 F7 111.1(3) . .
F53 C55 F52 112.8(4) . .
F7 C55 F52 134.1(3) . .
F8 C55 F9 108.9(3) . .
F7 C55 F9 100.9(3) . .
F52 C55 F9 79.6(3) . .
F53 C55 F51 100.8(3) . .
F8 C55 F51 68.6(3) . .
F7 C55 F51 48.0(3) . .
F52 C55 F51 100.7(3) . .
F9 C55 F51 136.0(3) . .
F53 C55 C51 117.8(2) . .
F8 C55 C51 114.6(2) . .
F7 C55 C51 111.0(2) . .
F52 C55 C51 111.9(2) . .
F9 C55 C51 109.5(2) . .
F51 C55 C51 110.9(3) . .
F12 C56 F11 106.63(18) . .
F12 C56 F10 107.23(18) . .
F11 C56 F10 105.5(2) . .
F12 C56 C53 113.05(19) . .
F11 C56 C53 112.18(16) . .
F10 C56 C53 111.78(17) . .
C62 C57 C58 115.92(16) . .
C62 C57 B1 124.25(15) . .
C58 C57 B1 119.61(15) . .
C59 C58 C57 122.08(17) . .
C59 C58 H58 119.0 . .
C57 C58 H58 119.0 . .
C60 C59 C58 120.96(17) . .
C60 C59 C63 119.43(17) . .
C58 C59 C63 119.57(18) . .
C61 C60 C59 118.11(17) . .
C61 C60 H60 120.9 . .
C59 C60 H60 120.9 . .
C60 C61 C62 120.95(18) . .
C60 C61 C64 118.87(17) . .
C62 C61 C64 120.18(18) . .
C57 C62 C61 121.95(17) . .
C57 C62 H62 119.0 . .
C61 C62 H62 119.0 . .
F14 C63 F15 106.11(18) . .
F14 C63 F13 105.5(2) . .
F15 C63 F13 106.5(2) . .
F14 C63 C59 113.21(16) . .
F15 C63 C59 112.5(2) . .
F13 C63 C59 112.50(18) . .
F17 C64 F18 105.7(2) . .
F17 C64 F16 106.5(2) . .
F18 C64 F16 105.6(2) . .
F17 C64 C61 112.9(2) . .
F18 C64 C61 112.80(19) . .
F16 C64 C61 112.73(18) . .
C70 C65 C66 115.66(16) . .
C70 C65 B1 120.99(14) . .
C66 C65 B1 122.99(15) . .
C67 C66 C65 122.06(17) . .
C67 C66 H66 119.0 . .
C65 C66 H66 119.0 . .
C66 C67 C68 121.21(17) . .
C66 C67 C71 120.50(19) . .
C68 C67 C71 118.29(18) . .
C69 C68 C67 117.81(17) . .
C69 C68 H68 121.1 . .
C67 C68 H68 121.1 . .
C68 C69 C70 121.05(18) . .
C68 C69 C72 119.89(18) . .
C70 C69 C72 119.04(17) . .
C69 C70 C65 122.20(16) . .
C69 C70 H70 118.9 . .
C65 C70 H70 118.9 . .
F21 C71 F19 108.6(3) . .
F21 C71 F20 105.2(2) . .
F19 C71 F20 104.9(2) . .
F21 C71 C67 113.33(19) . .
F19 C71 C67 112.1(2) . .
F20 C71 C67 112.14(19) . .
F22 C72 F24 105.9(2) . .
F22 C72 F23 106.8(2) . .
F24 C72 F23 105.1(2) . .
F22 C72 C69 112.6(2) . .
F24 C72 C69 113.00(17) . .
F23 C72 C69 112.86(19) . .
C6S C1S C2S 117.9(2) . .
C6S C1S C7S 121.0(2) . .
C2S C1S C7S 121.1(2) . .
C3S C2S C1S 121.1(2) . .
C3S C2S H2S 119.5 . .
C1S C2S H2S 119.5 . .
C2S C3S C4S 120.3(2) . .
C2S C3S H3S 119.9 . .
C4S C3S H3S 119.9 . .
C3S C4S C5S 119.2(3) . .
C3S C4S H4S 120.4 . .
C5S C4S H4S 120.4 . .
C6S C5S C4S 120.4(2) . .
C6S C5S H5S 119.8 . .
C4S C5S H5S 119.8 . .
C5S C6S C1S 121.2(2) . .
C5S C6S H6S 119.4 . .
C1S C6S H6S 119.4 . .
C1S C7S H7SA 109.5 . .
C1S C7S H7SB 109.5 . .
H7SA C7S H7SB 109.5 . .
C1S C7S H7SC 109.5 . .
H7SA C7S H7SC 109.5 . .
H7SB C7S H7SC 109.5 . .
C9S C8S C73 117.9(3) . .
C9S C8S C85 121.6(4) . .
C73 C8S C85 120.4(4) . .
C8S C9S C86 121.2(3) . .
C8S C9S H9S 119.4 . .
C86 C9S H9S 119.4 . .
C96 C98 C97 122.7(10) 2_656 .
C96 C98 C95 119.4(9) 2_656 .
C97 C98 C95 117.9(8) . .
C98 C96 C95 119.4(8) 2_656 .
C96 C95 C98 121.2(6) . .
C91 C93 C92 119.1(3) 2_575 .
C91 C93 C84 118.6(3) 2_575 .
C92 C93 C84 122.2(3) . .
C91 C92 C93 120.9(3) . .
C91 C92 H92 119.5 . .
C93 C92 H92 119.5 . .
C92 C91 C93 120.0(3) . 2_575
C92 C91 H91 120.0 . .
C93 C91 H91 120.0 2_575 .
C87 C86 C9S 119.3(4) . .
C87 C86 H86 120.4 . .
C9S C86 H86 120.4 . .
C88 C87 C86 120.0(3) . .
C88 C87 H87 120.0 . .
C86 C87 H87 120.0 . .
C73 C88 C87 120.2(4) . .
C73 C88 H88 119.9 . .
C87 C88 H88 119.9 . .
C88 C73 C8S 121.3(4) . .
C88 C73 H73 119.3 . .
C8S C73 H73 119.3 . .
C8S C85 H85A 109.5 . .
C8S C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C8S C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C93 C84 H84A 109.5 . .
C93 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C93 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.8845(13) .
Co1 O2 1.8940(13) .
Co1 N1 1.9984(15) .
Co1 N2 2.0028(15) .
Fe1 C10 2.0631(18) .
Fe1 C2 2.069(2) .
Fe1 C9 2.079(2) .
Fe1 C3 2.088(2) .
Fe1 C1 2.0959(18) .
Fe1 C6 2.0987(17) .
Fe1 C7 2.1044(18) .
Fe1 C8 2.1077(19) .
Fe1 C5 2.1107(19) .
Fe1 C4 2.115(2) .
N1 C11 1.317(2) .
N1 C1 1.402(2) .
N2 C26 1.321(2) .
N2 C6 1.400(2) .
O1 C13 1.301(2) .
O2 C28 1.301(2) .
B1 C49 1.631(2) .
B1 C57 1.641(2) .
B1 C41 1.641(3) .
B1 C65 1.642(3) .
C1 C5 1.430(3) .
C1 C2 1.434(2) .
C2 C3 1.428(3) .
C2 H2 1.0000 .
C3 C4 1.419(3) .
C3 H3 1.0000 .
C4 C5 1.425(3) .
C4 H4 1.0000 .
C5 H5 1.0000 .
C6 C10 1.427(2) .
C6 C7 1.436(2) .
C7 C8 1.418(2) .
C7 H7 1.0000 .
C8 C9 1.425(3) .
C8 H8 1.0000 .
C9 C10 1.429(3) .
C9 H9 1.0000 .
C10 H10 1.0000 .
C11 C12 1.415(2) .
C11 H11 0.9500 .
C12 C17 1.421(2) .
C12 C13 1.435(2) .
C13 C14 1.437(2) .
C14 C15 1.378(2) .
C14 C22 1.538(2) .
C15 C16 1.417(3) .
C15 H15 0.9500 .
C16 C17 1.368(3) .
C16 C80 1.51(2) .
C16 C18 1.564(10) .
C17 H17 0.9500 .
C18 C20 1.519(14) .
C18 C19 1.522(8) .
C18 C21 1.544(12) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C81 C80 1.560(18) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C80 C83 1.48(3) .
C80 C82 1.53(2) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C22 C24 1.534(3) .
C22 C23 1.539(3) .
C22 C25 1.540(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.415(2) .
C26 H26 0.9500 .
C27 C32 1.424(2) .
C27 C28 1.430(2) .
C28 C29 1.438(2) .
C29 C30 1.377(2) .
C29 C33 1.529(3) .
C30 C31 1.419(3) .
C30 H30 0.9500 .
C31 C32 1.365(2) .
C31 C37 1.526(2) .
C32 H32 0.9500 .
C33 C36 1.533(3) .
C33 C34 1.538(3) .
C33 C35 1.538(3) .
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 C38 1.526(3) .
C37 C39 1.535(3) .
C37 C40 1.537(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.401(2) .
C41 C46 1.406(2) .
C42 C43 1.394(2) .
C42 H42 0.9500 .
C43 C44 1.380(3) .
C43 C48 1.499(2) .
C44 C45 1.396(2) .
C44 H44 0.9500 .
C45 C46 1.390(2) .
C45 C47 1.498(2) .
C46 H46 0.9500 .
C47 F2 1.333(2) .
C47 F1 1.339(2) .
C47 F3 1.351(2) .
C48 F4 1.333(2) .
C48 F6 1.338(2) .
C48 F5 1.340(3) .
C49 C54 1.402(2) .
C49 C50 1.404(3) .
C50 C51 1.390(2) .
C50 H50 0.9500 .
C51 C52 1.389(3) .
C51 C55 1.499(3) .
C52 C53 1.380(3) .
C52 H52 0.9500 .
C53 C54 1.393(2) .
C53 C56 1.501(3) .
C54 H54 0.9500 .
C55 F53 1.278(5) .
C55 F8 1.278(5) .
C55 F7 1.306(5) .
C55 F52 1.365(6) .
C55 F9 1.374(5) .
C55 F51 1.381(5) .
C56 F12 1.330(2) .
C56 F11 1.338(3) .
C56 F10 1.338(3) .
C57 C62 1.396(3) .
C57 C58 1.407(2) .
C58 C59 1.389(2) .
C58 H58 0.9500 .
C59 C60 1.387(3) .
C59 C63 1.494(3) .
C60 C61 1.382(3) .
C60 H60 0.9500 .
C61 C62 1.400(2) .
C61 C64 1.500(3) .
C62 H62 0.9500 .
C63 F14 1.330(3) .
C63 F15 1.340(3) .
C63 F13 1.344(3) .
C64 F17 1.323(3) .
C64 F18 1.333(3) .
C64 F16 1.337(3) .
C65 C70 1.401(2) .
C65 C66 1.408(2) .
C66 C67 1.388(3) .
C66 H66 0.9500 .
C67 C68 1.389(3) .
C67 C71 1.507(3) .
C68 C69 1.386(3) .
C68 H68 0.9500 .
C69 C70 1.394(2) .
C69 C72 1.494(3) .
C70 H70 0.9500 .
C71 F21 1.307(3) .
C71 F19 1.307(3) .
C71 F20 1.325(3) .
C72 F22 1.329(3) .
C72 F24 1.336(3) .
C72 F23 1.342(3) .
C1S C6S 1.396(3) .
C1S C2S 1.399(3) .
C1S C7S 1.493(4) .
C2S C3S 1.382(4) .
C2S H2S 0.9500 .
C3S C4S 1.385(3) .
C3S H3S 0.9500 .
C4S C5S 1.395(4) .
C4S H4S 0.9500 .
C5S C6S 1.374(4) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7S H7SA 0.9800 .
C7S H7SB 0.9800 .
C7S H7SC 0.9800 .
C8S C9S 1.367(6) .
C8S C73 1.397(5) .
C8S C85 1.500(5) .
C9S C86 1.400(5) .
C9S H9S 0.9500 .
C98 C96 1.336(9) 2_656
C98 C97 1.401(19) .
C98 C95 1.483(11) .
C96 C98 1.336(9) 2_656
C96 C95 1.441(12) .
C93 C91 1.382(4) 2_575
C93 C92 1.384(4) .
C93 C84 1.429(6) .
C92 C91 1.373(4) .
C92 H92 0.9500 .
C91 C93 1.382(4) 2_575
C91 H91 0.9500 .
C86 C87 1.375(5) .
C86 H86 0.9500 .
C87 C88 1.373(6) .
C87 H87 0.9500 .
C88 C73 1.363(5) .
C88 H88 0.9500 .
C73 H73 0.9500 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
