#------------------------------------------------------------------------------
#$Date: 2016-02-05 09:50:32 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176227 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/41/7224149.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_7224149
loop_
_publ_author_name
'De, Siddhartha'
'Jimenez, Juan Ramòn'
'Li, Yanling'
'Chamoreau, Lise-Marie'
'Journaux, Yves'
'Bousseksou, Azzedine'
'flambard, alexandrine'
'Lescouëzec, Rodrigue'
_publ_section_title
;
 One synthesis: two redox states. Temperature-oriented crystallization of
 a charge transfer {Fe2Co2} square complex in a {FeIILSCoIIILS}2
 diamagnetic or {FeIIILSCoIIHS}2 paramagnetic state.
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00191B
_journal_year                    2016
_chemical_formula_moiety
'C68 H60 B2 Co2 Fe2 N34 O4, 2(B F4), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B4 Co2 F8 Fe2 N34 O6'
_chemical_formula_weight         1906.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-28 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                115.4550(10)
_cell_angle_beta                 92.8150(10)
_cell_angle_gamma                116.9930(10)
_cell_formula_units_Z            1
_cell_length_a                   13.5576(4)
_cell_length_b                   14.0743(4)
_cell_length_c                   14.1481(4)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.06
_cell_measurement_theta_min      2.78
_cell_volume                     2069.58(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59614
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.087
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         14369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0462P)²+1.0555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12378
_reflns_number_total             14369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra00191b2.cif
_cod_data_source_block           sdc95_0m
_cod_original_cell_volume        2069.57(11)
_cod_database_code               7224149
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.26066(2) 0.17307(2) 0.87544(2) 0.01833(4) Uani 1 1 d . .
Co1 Co 0.65493(2) 0.41029(2) 0.82832(2) 0.01756(4) Uani 1 1 d . .
N1 N 0.49951(9) 0.28715(10) 0.84223(9) 0.02365(19) Uani 1 1 d . .
N2 N 0.64474(10) 0.56595(10) 0.93007(9) 0.0244(2) Uani 1 1 d . .
N3 N 0.34004(15) 0.10951(15) 1.03486(13) 0.0450(3) Uani 1 1 d . .
N4 N 0.10793(10) 0.12062(11) 0.90162(10) 0.0275(2) Uani 1 1 d . .
N5 N 0.00934(10) 0.04781(12) 0.81473(12) 0.0352(3) Uani 1 1 d . .
N6 N 0.19489(10) 0.00101(10) 0.75306(9) 0.0250(2) Uani 1 1 d . .
N7 N 0.08652(11) -0.06140(10) 0.68289(10) 0.0311(2) Uani 1 1 d . .
N8 N 0.20654(9) 0.20721(10) 0.76828(9) 0.0238(2) Uani 1 1 d . .
N9 N 0.09831(10) 0.12352(11) 0.69396(10) 0.0308(2) Uani 1 1 d . .
N10 N 0.81842(9) 0.53009(10) 0.81957(8) 0.02343(19) Uani 1 1 d . .
N11 N 1.00645(10) 0.65032(11) 0.84625(10) 0.0264(2) Uani 1 1 d . .
N12 N 0.75376(9) 0.45228(9) 0.97758(8) 0.02006(18) Uani 1 1 d . .
N13 N 0.88949(9) 0.55378(11) 1.13659(8) 0.0237(2) Uani 1 1 d . .
N14 N 0.66397(9) 0.25530(9) 0.72342(8) 0.02071(18) Uani 1 1 d . .
N15 N 0.66325(10) 0.10107(10) 0.58393(9) 0.0241(2) Uani 1 1 d . .
N16 N 0.56532(9) 0.37952(10) 0.68206(8) 0.02203(19) Uani 1 1 d . .
N17 N 0.48500(10) 0.31633(11) 0.50974(9) 0.0261(2) Uani 1 1 d . .
O1 O 1.05977(9) 0.64812(12) 1.04001(9) 0.0375(2) Uani 1 1 d . .
O2 O 0.55383(11) 0.13904(10) 0.43691(8) 0.0382(2) Uani 1 1 d . .
B1 B 0.02030(14) 0.00587(16) 0.69824(15) 0.0352(3) Uani 1 1 d . .
H1 H -0.0684(18) -0.0565(19) 0.6352(17) 0.042 Uiso 1 1 d . U
C1 C 0.41047(10) 0.23732(11) 0.85365(9) 0.0201(2) Uani 1 1 d . .
C2 C 0.67708(10) 0.66301(11) 1.00322(10) 0.0206(2) Uani 1 1 d . .
C3 C 0.31289(12) 0.13530(12) 0.97575(11) 0.0267(2) Uani 1 1 d . .
C4 C 0.07550(14) 0.14220(14) 0.99257(14) 0.0345(3) Uani 1 1 d . .
H4 H 0.1269 0.1909 1.0652 0.041 Uiso 1 1 calc R U
C5 C -0.04513(15) 0.08252(17) 0.96489(19) 0.0461(4) Uani 1 1 d . .
H5 H -0.0912 0.0817 1.0134 0.055 Uiso 1 1 calc R U
C6 C -0.08303(14) 0.02528(17) 0.85266(19) 0.0461(4) Uani 1 1 d . .
H6 H -0.1618 -0.0226 0.8088 0.055 Uiso 1 1 calc R U
C7 C 0.23360(13) -0.07622(12) 0.72196(12) 0.0296(3) Uani 1 1 d . .
H7 H 0.3073 -0.0566 0.7570 0.035 Uiso 1 1 calc R U
C8 C 0.15016(16) -0.19000(13) 0.63056(13) 0.0377(3) Uani 1 1 d . .
H8 H 0.1554 -0.2611 0.5919 0.045 Uiso 1 1 calc R U
C9 C 0.05879(15) -0.17663(13) 0.60880(12) 0.0377(3) Uani 1 1 d . .
H9 H -0.0122 -0.2384 0.5511 0.045 Uiso 1 1 calc R U
C10 C 0.25936(13) 0.29458(13) 0.74194(11) 0.0282(2) Uani 1 1 d . .
H10 H 0.3359 0.3649 0.7805 0.034 Uiso 1 1 calc R U
C11 C 0.18585(16) 0.26759(15) 0.64972(13) 0.0375(3) Uani 1 1 d . .
H11 H 0.2018 0.3139 0.6136 0.045 Uiso 1 1 calc R U
C12 C 0.08543(15) 0.15932(15) 0.62246(13) 0.0379(3) Uani 1 1 d . .
H12 H 0.0178 0.1166 0.5628 0.045 Uiso 1 1 calc R U
C13 C 0.83179(13) 0.55182(15) 0.73445(12) 0.0341(3) Uani 1 1 d . .
H13 H 0.7701 0.5202 0.6735 0.041 Uiso 1 1 calc R U
C14 C 0.94685(13) 0.62564(16) 0.74990(13) 0.0361(3) Uani 1 1 d . .
H14 H 0.9793 0.6543 0.7027 0.043 Uiso 1 1 calc R U
C15 C 0.92535(10) 0.59052(11) 0.88681(10) 0.0210(2) Uani 1 1 d . .
C16 C 0.95725(10) 0.59529(12) 0.98986(10) 0.0229(2) Uani 1 1 d . .
C17 C 0.86590(10) 0.53550(11) 1.03226(9) 0.0206(2) Uani 1 1 d . .
C18 C 0.78716(11) 0.47833(13) 1.14584(10) 0.0253(2) Uani 1 1 d . .
H18 H 0.7756 0.4706 1.2085 0.030 Uiso 1 1 calc R U
C19 C 0.70499(11) 0.41634(12) 1.04752(10) 0.0241(2) Uani 1 1 d . .
H19 H 0.6254 0.3568 1.0302 0.029 Uiso 1 1 calc R U
C20 C 1.13029(12) 0.72735(14) 0.89254(14) 0.0318(3) Uani 1 1 d . .
H20 H 1.1635 0.7734 0.9701 0.038 Uiso 1 1 calc R U
C21 C 1.19929(15) 0.73602(19) 0.83028(18) 0.0448(4) Uani 1 1 d . .
H21A H 1.1672 0.6905 0.7526 0.054 Uiso 1 1 calc R U
H21B H 1.2811 0.7878 0.8631 0.054 Uiso 1 1 calc R U
C22 C 0.99783(13) 0.63800(16) 1.22189(12) 0.0366(3) Uani 1 1 d . .
H22 H 1.0564 0.7038 1.2158 0.044 Uiso 1 1 calc R U
C23 C 1.02134(15) 0.62997(19) 1.30820(12) 0.0422(4) Uani 1 1 d . .
H23A H 0.9645 0.5652 1.3166 0.051 Uiso 1 1 calc R U
H23B H 1.0952 0.6889 1.3624 0.051 Uiso 1 1 calc R U
C24 C 0.70359(11) 0.20215(12) 0.76306(10) 0.0256(2) Uani 1 1 d . .
H24 H 0.7278 0.2278 0.8384 0.031 Uiso 1 1 calc R U
C25 C 0.70311(12) 0.10678(13) 0.67813(11) 0.0281(2) Uani 1 1 d . .
H25 H 0.7261 0.0542 0.6832 0.034 Uiso 1 1 calc R U
C26 C 0.63832(10) 0.19290(11) 0.61469(9) 0.0205(2) Uani 1 1 d . .
C27 C 0.57945(11) 0.20780(11) 0.53550(10) 0.0234(2) Uani 1 1 d . .
C28 C 0.54586(10) 0.30117(11) 0.57703(10) 0.0218(2) Uani 1 1 d . .
C29 C 0.46696(13) 0.40774(14) 0.57600(12) 0.0300(3) Uani 1 1 d . .
H29 H 0.4272 0.4386 0.5529 0.036 Uiso 1 1 calc R U
C30 C 0.51714(12) 0.44626(13) 0.68171(11) 0.0277(2) Uani 1 1 d . .
H30 H 0.5184 0.5098 0.7454 0.033 Uiso 1 1 calc R U
C31 C 0.65607(14) 0.01724(14) 0.47700(12) 0.0326(3) Uani 1 1 d . .
H31 H 0.6173 0.0116 0.4153 0.039 Uiso 1 1 calc R U
C32 C 0.70028(18) -0.05231(17) 0.45966(15) 0.0438(4) Uani 1 1 d . .
H32A H 0.7395 -0.0484 0.5200 0.053 Uiso 1 1 calc R U
H32B H 0.6931 -0.1066 0.3868 0.053 Uiso 1 1 calc R U
C33 C 0.45119(15) 0.25715(15) 0.39257(12) 0.0353(3) Uani 1 1 d . .
H33 H 0.4894 0.2178 0.3539 0.042 Uiso 1 1 calc R U
C34 C 0.36956(17) 0.25494(18) 0.33641(14) 0.0461(4) Uani 1 1 d . .
H34A H 0.3303 0.2937 0.3736 0.055 Uiso 1 1 calc R U
H34B H 0.3497 0.2146 0.2586 0.055 Uiso 1 1 calc R U
B2 B 0.7607(2) 0.4801(2) 0.44333(18) 0.0443(4) Uani 1 1 d . .
F2 F 0.73081(14) 0.38110(15) 0.45514(16) 0.0821(5) Uani 1 1 d . .
F1 F 0.7353(2) 0.5555(2) 0.52193(13) 0.1215(9) Uani 1 1 d . .
F4 F 0.87490(16) 0.53882(19) 0.4540(2) 0.1252(9) Uani 1 1 d . .
F3 F 0.69905(19) 0.44653(18) 0.34266(12) 0.0950(6) Uani 1 1 d . .
C35 C 0.5393(2) 0.0097(3) 0.8595(2) 0.0625(6) Uani 1 1 d . .
H35A H 0.5321 0.0578 0.9305 0.094 Uiso 1 1 calc R U
H35B H 0.4839 -0.0787 0.8299 0.094 Uiso 1 1 calc R U
H35C H 0.5226 0.0340 0.8083 0.094 Uiso 1 1 calc R U
O7 O 0.65269(13) 0.03286(16) 0.87382(15) 0.0596(4) Uani 1 1 d . .
H7A H 0.661(3) -0.003(3) 0.906(3) 0.089 Uiso 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 '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'
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
C2 Fe1 C1 85.65(5) 2_667 .
C2 Fe1 C3 87.88(5) 2_667 .
C1 Fe1 C3 90.52(5) . .
C2 Fe1 N4 90.42(5) 2_667 .
C1 Fe1 N4 175.15(5) . .
C3 Fe1 N4 92.18(6) . .
C2 Fe1 N8 93.88(5) 2_667 .
C1 Fe1 N8 89.05(5) . .
C3 Fe1 N8 178.16(5) . .
N4 Fe1 N8 88.38(5) . .
C2 Fe1 N6 178.09(5) 2_667 .
C1 Fe1 N6 95.39(5) . .
C3 Fe1 N6 90.52(5) . .
N4 Fe1 N6 88.62(5) . .
N8 Fe1 N6 87.74(5) . .
N16 Co1 N14 84.90(4) . .
N16 Co1 N2 93.73(4) . .
N14 Co1 N2 178.58(4) . .
N16 Co1 N1 92.22(4) . .
N14 Co1 N1 87.90(4) . .
N2 Co1 N1 92.54(4) . .
N16 Co1 N12 176.39(4) . .
N14 Co1 N12 96.69(4) . .
N2 Co1 N12 84.65(4) . .
N1 Co1 N12 91.07(4) . .
N16 Co1 N10 91.36(4) . .
N14 Co1 N10 90.00(4) . .
N2 Co1 N10 89.66(4) . .
N1 Co1 N10 175.67(4) . .
N12 Co1 N10 85.42(4) . .
C1 N1 Co1 167.08(10) . .
C2 N2 Co1 156.17(10) . .
C4 N4 N5 107.27(12) . .
C4 N4 Fe1 133.10(11) . .
N5 N4 Fe1 119.63(10) . .
C6 N5 N4 108.85(15) . .
C6 N5 B1 132.40(14) . .
N4 N5 B1 118.74(12) . .
C7 N6 N7 107.01(11) . .
C7 N6 Fe1 133.45(10) . .
N7 N6 Fe1 119.51(9) . .
C9 N7 N6 109.25(13) . .
C9 N7 B1 132.10(13) . .
N6 N7 B1 118.65(11) . .
C10 N8 N9 106.85(11) . .
C10 N8 Fe1 133.05(9) . .
N9 N8 Fe1 119.69(9) . .
C12 N9 N8 109.17(12) . .
C12 N9 B1 132.04(13) . .
N8 N9 B1 118.53(11) . .
C15 N10 C13 105.99(11) . .
C15 N10 Co1 129.72(8) . .
C13 N10 Co1 124.15(9) . .
C14 N11 C15 106.82(11) . .
C14 N11 C20 123.97(12) . .
C15 N11 C20 129.20(12) . .
C17 N12 C19 106.32(10) . .
C17 N12 Co1 128.78(8) . .
C19 N12 Co1 123.42(8) . .
C18 N13 C17 106.97(10) . .
C18 N13 C22 125.31(11) . .
C17 N13 C22 127.68(12) . .
C26 N14 C24 106.99(10) . .
C26 N14 Co1 131.03(8) . .
C24 N14 Co1 121.96(8) . .
C25 N15 C26 106.89(10) . .
C25 N15 C31 124.15(12) . .
C26 N15 C31 128.90(12) . .
C28 N16 C30 106.58(10) . .
C28 N16 Co1 130.79(9) . .
C30 N16 Co1 122.61(8) . .
C29 N17 C28 107.24(11) . .
C29 N17 C33 123.75(12) . .
C28 N17 C33 128.88(12) . .
N5 B1 N7 107.34(13) . .
N5 B1 N9 107.12(13) . .
N7 B1 N9 106.75(13) . .
N5 B1 H1 110.6(11) . .
N7 B1 H1 111.3(11) . .
N9 B1 H1 113.4(11) . .
N1 C1 Fe1 172.21(11) . .
N2 C2 Fe1 176.86(11) . 2_667
N3 C3 Fe1 177.53(14) . .
N4 C4 C5 109.74(16) . .
N4 C4 H4 125.1 . .
C5 C4 H4 125.1 . .
C6 C5 C4 105.14(15) . .
C6 C5 H5 127.4 . .
C4 C5 H5 127.4 . .
N5 C6 C5 108.99(15) . .
N5 C6 H6 125.5 . .
C5 C6 H6 125.5 . .
N6 C7 C8 110.14(14) . .
N6 C7 H7 124.9 . .
C8 C7 H7 124.9 . .
C9 C8 C7 104.84(13) . .
C9 C8 H8 127.6 . .
C7 C8 H8 127.6 . .
N7 C9 C8 108.76(13) . .
N7 C9 H9 125.6 . .
C8 C9 H9 125.6 . .
N8 C10 C11 110.15(13) . .
N8 C10 H10 124.9 . .
C11 C10 H10 124.9 . .
C12 C11 C10 104.88(13) . .
C12 C11 H11 127.6 . .
C10 C11 H11 127.6 . .
N9 C12 C11 108.94(13) . .
N9 C12 H12 125.5 . .
C11 C12 H12 125.5 . .
C14 C13 N10 109.92(12) . .
C14 C13 H13 125.0 . .
N10 C13 H13 125.0 . .
C13 C14 N11 106.79(12) . .
C13 C14 H14 126.6 . .
N11 C14 H14 126.6 . .
N10 C15 N11 110.48(11) . .
N10 C15 C16 127.00(11) . .
N11 C15 C16 122.52(11) . .
O1 C16 C15 119.98(11) . .
O1 C16 C17 120.18(11) . .
C15 C16 C17 119.83(10) . .
N12 C17 N13 110.12(10) . .
N12 C17 C16 127.28(10) . .
N13 C17 C16 122.45(11) . .
C19 C18 N13 106.52(11) . .
C19 C18 H18 126.7 . .
N13 C18 H18 126.7 . .
C18 C19 N12 110.06(11) . .
C18 C19 H19 125.0 . .
N12 C19 H19 125.0 . .
C21 C20 N11 121.69(16) . .
C21 C20 H20 119.2 . .
N11 C20 H20 119.2 . .
C20 C21 H21A 120.0 . .
C20 C21 H21B 120.0 . .
H21A C21 H21B 120.0 . .
C23 C22 N13 123.84(16) . .
C23 C22 H22 118.1 . .
N13 C22 H22 118.1 . .
C22 C23 H23A 120.0 . .
C22 C23 H23B 120.0 . .
H23A C23 H23B 120.0 . .
C25 C24 N14 109.55(11) . .
C25 C24 H24 125.2 . .
N14 C24 H24 125.2 . .
C24 C25 N15 106.89(11) . .
C24 C25 H25 126.6 . .
N15 C25 H25 126.6 . .
N14 C26 N15 109.66(11) . .
N14 C26 C27 126.31(11) . .
N15 C26 C27 123.69(11) . .
O2 C27 C28 120.47(12) . .
O2 C27 C26 119.99(12) . .
C28 C27 C26 119.43(10) . .
N16 C28 N17 109.81(11) . .
N16 C28 C27 126.74(11) . .
N17 C28 C27 123.42(11) . .
C30 C29 N17 106.76(12) . .
C30 C29 H29 126.6 . .
N17 C29 H29 126.6 . .
C29 C30 N16 109.61(12) . .
C29 C30 H30 125.2 . .
N16 C30 H30 125.2 . .
C32 C31 N15 123.32(15) . .
C32 C31 H31 118.3 . .
N15 C31 H31 118.3 . .
C31 C32 H32A 120.0 . .
C31 C32 H32B 120.0 . .
H32A C32 H32B 120.0 . .
C34 C33 N17 122.64(16) . .
C34 C33 H33 118.7 . .
N17 C33 H33 118.7 . .
C33 C34 H34A 120.0 . .
C33 C34 H34B 120.0 . .
H34A C34 H34B 120.0 . .
F4 B2 F2 109.3(2) . .
F4 B2 F1 110.9(2) . .
F2 B2 F1 107.87(19) . .
F4 B2 F3 108.9(2) . .
F2 B2 F3 111.99(19) . .
F1 B2 F3 107.9(2) . .
O7 C35 H35A 109.5 . .
O7 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O7 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C35 O7 H7A 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.9150(12) 2_667
Fe1 C1 1.9163(12) .
Fe1 C3 1.9209(14) .
Fe1 N4 1.9730(11) .
Fe1 N8 1.9760(11) .
Fe1 N6 1.9853(11) .
Co1 N16 2.1097(10) .
Co1 N14 2.1105(10) .
Co1 N2 2.1153(11) .
Co1 N1 2.1216(11) .
Co1 N12 2.1295(10) .
Co1 N10 2.1414(11) .
N1 C1 1.1503(16) .
N2 C2 1.1515(16) .
N3 C3 1.1483(19) .
N4 C4 1.3350(19) .
N4 N5 1.3639(17) .
N5 C6 1.345(2) .
N5 B1 1.534(2) .
N6 C7 1.3343(17) .
N6 N7 1.3606(16) .
N7 C9 1.3479(19) .
N7 B1 1.537(2) .
N8 C10 1.3358(17) .
N8 N9 1.3642(15) .
N9 C12 1.345(2) .
N9 B1 1.538(2) .
N10 C15 1.3340(15) .
N10 C13 1.3654(16) .
N11 C14 1.3645(18) .
N11 C15 1.3725(15) .
N11 C20 1.4327(18) .
N12 C17 1.3307(15) .
N12 C19 1.3649(15) .
N13 C18 1.3673(17) .
N13 C17 1.3783(15) .
N13 C22 1.4264(17) .
N14 C26 1.3295(15) .
N14 C24 1.3631(16) .
N15 C25 1.3683(17) .
N15 C26 1.3790(16) .
N15 C31 1.4273(17) .
N16 C28 1.3352(15) .
N16 C30 1.3674(17) .
N17 C29 1.3658(19) .
N17 C28 1.3747(16) .
N17 C33 1.4296(17) .
O1 C16 1.2246(15) .
O2 C27 1.2206(15) .
B1 H1 1.13(2) .
C2 Fe1 1.9150(12) 2_667
C4 C5 1.393(2) .
C4 H4 0.9500 .
C5 C6 1.371(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.396(2) .
C7 H7 0.9500 .
C8 C9 1.374(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.394(2) .
C10 H10 0.9500 .
C11 C12 1.373(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.364(2) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.4644(17) .
C16 C17 1.4706(17) .
C18 C19 1.3636(17) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.317(2) .
C20 H20 0.9500 .
C21 H21A 0.9500 .
C21 H21B 0.9500 .
C22 C23 1.311(2) .
C22 H22 0.9500 .
C23 H23A 0.9500 .
C23 H23B 0.9500 .
C24 C25 1.3603(18) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.4840(17) .
C27 C28 1.4783(18) .
C29 C30 1.3645(19) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.311(2) .
C31 H31 0.9500 .
C32 H32A 0.9500 .
C32 H32B 0.9500 .
C33 C34 1.311(2) .
C33 H33 0.9500 .
C34 H34A 0.9500 .
C34 H34B 0.9500 .
B2 F4 1.346(3) .
B2 F2 1.352(3) .
B2 F1 1.355(3) .
B2 F3 1.377(3) .
C35 O7 1.403(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
O7 H7A 0.86(3) .
