#------------------------------------------------------------------------------
#$Date: 2023-02-23 10:44:56 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712371.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_7712371
loop_
_publ_author_name
'Belov, Alexander S.'
'Belova, Svetlana A.'
'Efimov, Nikolay N.'
'Zlobina, Veronika V.'
'Novikov, Valentin V.'
'Nelyubina, Yulya V.'
'Zubavichus, Yan V.'
'Voloshin, Yan Z.'
'Pavlov, Alexander A.'
_publ_section_title
;
 Synthesis, X-ray structure and magnetic properties of the apically
 functionalized monocapped cobalt(II) tris-pyridineoximates possessing SMM
 behaviour.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt04073e
_journal_year                    2023
_chemical_formula_moiety         'C31 H30 B Co Fe N6 O3, Cl O4, 2.5(C6 H6)'
_chemical_formula_sum            'C46 H45 B Cl Co Fe N6 O7'
_chemical_formula_weight         954.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-01 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.3670(10)
_cell_angle_beta                 91.2680(10)
_cell_angle_gamma                105.5030(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3495(2)
_cell_length_b                   13.4237(2)
_cell_length_c                   16.9990(3)
_cell_measurement_reflns_used    8588
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.29
_cell_volume                     2183.35(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27564
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.052
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8778.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       needle
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0218P)²+1.4898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8494
_reflns_number_total             10531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04073e2.cif
_cod_data_source_block           SS109
_cod_database_code               7712371
_shelxl_version_number           2014/6
_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.
;
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C7S(H7S), C8S(H8S),
 C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S), C14S(H14S),
 C15S(H15S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.51439(3) 0.69332(2) 0.31329(2) 0.01317(6) Uani 1 1 d . . . . .
Fe1 Fe 1.03667(3) 0.74508(2) 0.14232(2) 0.01668(7) Uani 1 1 d . . . . .
O1 O 0.75993(14) 0.63188(11) 0.24155(8) 0.0181(3) Uani 1 1 d . . . . .
O2 O 0.73152(14) 0.79994(11) 0.21898(8) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.58727(13) 0.62281(11) 0.13659(8) 0.0186(3) Uani 1 1 d . . . . .
N1 N 0.68948(16) 0.64317(12) 0.30935(9) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.55931(16) 0.68046(12) 0.43616(9) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.63250(16) 0.81482(13) 0.26936(10) 0.0162(3) Uani 1 1 d . . . . .
N4 N 0.43487(16) 0.82887(13) 0.35795(9) 0.0159(3) Uani 1 1 d . . . . .
N5 N 0.49057(16) 0.60290(13) 0.18922(9) 0.0160(3) Uani 1 1 d . . . . .
N6 N 0.32675(16) 0.56866(12) 0.29797(9) 0.0146(3) Uani 1 1 d . . . . .
C1 C 0.8581(2) 0.57864(18) 0.37031(13) 0.0237(4) Uani 1 1 d . . . . .
H1A H 0.8312 0.5035 0.3718 0.036 Uiso 1 1 calc R U . . .
H1B H 0.9203 0.6230 0.4188 0.036 Uiso 1 1 calc R U . . .
H1C H 0.9028 0.5837 0.3207 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7366(2) 0.61774(15) 0.36970(12) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.65924(19) 0.63372(14) 0.44137(11) 0.0152(4) Uani 1 1 d . . . . .
C4 C 0.4907(2) 0.70070(15) 0.50164(11) 0.0177(4) Uani 1 1 d . . . . .
H4 H 0.4232 0.7362 0.4994 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5130(2) 0.67260(16) 0.57244(12) 0.0205(4) Uani 1 1 d . . . . .
H5 H 0.4603 0.6866 0.6169 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6133(2) 0.62396(17) 0.57687(12) 0.0226(4) Uani 1 1 d . . . . .
H6 H 0.6305 0.6034 0.6246 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6888(2) 0.60525(16) 0.51143(12) 0.0204(4) Uani 1 1 d . . . . .
H7 H 0.7598 0.5734 0.5141 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6846(2) 0.99616(17) 0.25069(14) 0.0291(5) Uani 1 1 d . . . . .
H8A H 0.6193 1.0180 0.2213 0.044 Uiso 1 1 calc R U . . .
H8B H 0.7462 0.9704 0.2127 0.044 Uiso 1 1 calc R U . . .
H8C H 0.7362 1.0579 0.2953 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6118(2) 0.90805(15) 0.28526(12) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.5036(2) 0.91946(15) 0.33903(11) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.3312(2) 0.83443(16) 0.40241(11) 0.0173(4) Uani 1 1 d . . . . .
H11 H 0.2806 0.7708 0.4143 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2931(2) 0.92766(16) 0.43224(12) 0.0208(4) Uani 1 1 d . . . . .
H12 H 0.2193 0.9281 0.4645 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3645(2) 1.01944(17) 0.41411(14) 0.0252(5) Uani 1 1 d . . . . .
H13 H 0.3411 1.0848 0.4338 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4712(2) 1.01569(16) 0.36674(13) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.5215 1.0784 0.3534 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3520(2) 0.4611(2) 0.07171(13) 0.0343(6) Uani 1 1 d . . . . .
H15A H 0.3330 0.3847 0.0689 0.051 Uiso 1 1 calc R U . . .
H15B H 0.4297 0.4817 0.0415 0.051 Uiso 1 1 calc R U . . .
H15C H 0.2733 0.4736 0.0472 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3826(2) 0.52705(16) 0.15891(12) 0.0188(4) Uani 1 1 d . . . . .
C17 C 0.2862(2) 0.50723(16) 0.21951(11) 0.0170(4) Uani 1 1 d . . . . .
C18 C 0.2420(2) 0.55104(15) 0.35473(12) 0.0165(4) Uani 1 1 d . . . . .
H18 H 0.2691 0.5935 0.4099 0.020 Uiso 1 1 calc R U . . .
C19 C 0.1180(2) 0.47478(15) 0.33758(12) 0.0182(4) Uani 1 1 d . . . . .
H19 H 0.0615 0.4652 0.3799 0.022 Uiso 1 1 calc R U . . .
C20 C 0.0776(2) 0.41262(17) 0.25752(13) 0.0230(4) Uani 1 1 d . . . . .
H20 H -0.0073 0.3596 0.2437 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1627(2) 0.42888(17) 0.19795(13) 0.0237(4) Uani 1 1 d . . . . .
H21 H 0.1370 0.3868 0.1426 0.028 Uiso 1 1 calc R U . . .
C22 C 0.83156(19) 0.68413(15) 0.11544(11) 0.0160(4) Uani 1 1 d . . . . .
C23 C 0.8843(2) 0.76688(17) 0.07672(12) 0.0213(4) Uani 1 1 d . . . . .
H23 H 0.8581 0.8312 0.0845 0.026 Uiso 1 1 calc R U . . .
C24 C 0.9822(2) 0.73807(18) 0.02481(12) 0.0233(4) Uani 1 1 d . . . . .
H24 H 1.0326 0.7796 -0.0074 0.028 Uiso 1 1 calc R U . . .
C25 C 0.9914(2) 0.63666(16) 0.02971(12) 0.0219(4) Uani 1 1 d . . . . .
H25 H 1.0485 0.5977 0.0011 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8993(2) 0.60340(16) 0.08536(12) 0.0189(4) Uani 1 1 d . . . . .
H26 H 0.8851 0.5381 0.1001 0.023 Uiso 1 1 calc R U . . .
C27 C 1.0685(2) 0.79442(19) 0.26660(13) 0.0289(5) Uani 1 1 d . . . . .
H27 H 1.0012 0.7884 0.3036 0.035 Uiso 1 1 calc R U . . .
C28 C 1.1182(3) 0.88284(19) 0.23481(15) 0.0360(6) Uani 1 1 d . . . . .
H28 H 1.0902 0.9467 0.2465 0.043 Uiso 1 1 calc R U . . .
C29 C 1.2172(2) 0.8595(2) 0.18236(15) 0.0381(6) Uani 1 1 d . . . . .
H29 H 1.2674 0.9053 0.1528 0.046 Uiso 1 1 calc R U . . .
C30 C 1.2287(2) 0.7568(2) 0.18147(15) 0.0353(6) Uani 1 1 d . . . . .
H30 H 1.2875 0.7211 0.1513 0.042 Uiso 1 1 calc R U . . .
C31 C 1.1361(2) 0.7165(2) 0.23391(14) 0.0297(5) Uani 1 1 d . . . . .
H31 H 1.1221 0.6489 0.2450 0.036 Uiso 1 1 calc R U . . .
B1 B 0.7248(2) 0.68513(18) 0.18060(13) 0.0162(4) Uani 1 1 d . . . . .
Cl1 Cl 0.15184(5) 0.71424(4) 0.59147(3) 0.01974(10) Uani 1 1 d . . . . .
O4 O 0.13879(19) 0.61439(13) 0.53019(10) 0.0366(4) Uani 1 1 d . . . . .
O5 O 0.24052(16) 0.80103(12) 0.56710(10) 0.0299(4) Uani 1 1 d . . . . .
O6 O 0.20720(19) 0.70861(14) 0.66770(9) 0.0366(4) Uani 1 1 d . . . . .
O7 O 0.02197(18) 0.73210(15) 0.60076(13) 0.0453(5) Uani 1 1 d . . . . .
C7S C -0.1780(3) 0.8260(2) 0.74438(19) 0.0481(7) Uani 1 1 d . . . . .
H7S H -0.1800 0.8036 0.6864 0.058 Uiso 1 1 calc R U . . .
C8S C -0.0572(3) 0.8607(2) 0.7916(2) 0.0517(8) Uani 1 1 d . . . . .
H8S H 0.0239 0.8615 0.7664 0.062 Uiso 1 1 calc R U . . .
C9S C -0.0533(4) 0.8934(3) 0.8729(2) 0.0663(10) Uani 1 1 d . . . . .
H9S H 0.0309 0.9184 0.9055 0.080 Uiso 1 1 calc R U . . .
C10S C -0.1723(5) 0.8912(3) 0.9106(2) 0.0761(12) Uani 1 1 d . . . . .
H10S H -0.1688 0.9143 0.9687 0.091 Uiso 1 1 calc R U . . .
C11S C -0.2957(4) 0.8553(3) 0.8631(2) 0.0593(9) Uani 1 1 d . . . . .
H11S H -0.3774 0.8531 0.8879 0.071 Uiso 1 1 calc R U . . .
C12S C -0.2961(3) 0.8232(2) 0.77966(18) 0.0517(8) Uani 1 1 d . . . . .
H12S H -0.3791 0.7986 0.7459 0.062 Uiso 1 1 calc R U . . .
C13S C -0.0616(2) 0.90087(18) 0.51176(15) 0.0279(5) Uani 1 1 d . . . . .
H13S H -0.1037 0.8326 0.5196 0.034 Uiso 1 1 calc R U . . .
C14S C 0.0293(2) 0.97865(19) 0.57251(13) 0.0281(5) Uani 1 1 d . . . . .
H14S H 0.0493 0.9643 0.6225 0.034 Uiso 1 1 calc R U . . .
C15S C 0.0913(2) 1.07765(18) 0.56045(14) 0.0289(5) Uani 1 1 d . . . . .
H15S H 0.1546 1.1310 0.6021 0.035 Uiso 1 1 calc R U . . .
C3S C 0.3706(3) 0.6520(2) 0.91332(18) 0.0434(7) Uani 1 1 d . . . . .
H3S H 0.3766 0.5802 0.9009 0.052 Uiso 1 1 calc R U . . .
C4S C 0.4271(3) 0.7247(2) 0.98771(17) 0.0455(7) Uani 1 1 d . . . . .
H4S H 0.4722 0.7031 1.0267 0.055 Uiso 1 1 calc R U . . .
C5S C 0.4181(3) 0.8286(2) 1.00531(17) 0.0496(8) Uani 1 1 d . . . . .
H5S H 0.4574 0.8789 1.0564 0.060 Uiso 1 1 calc R U . . .
C6S C 0.3516(3) 0.8602(2) 0.94834(19) 0.0490(7) Uani 1 1 d . . . . .
H6S H 0.3446 0.9317 0.9607 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2959(3) 0.7874(2) 0.87393(19) 0.0464(7) Uani 1 1 d . . . . .
H32 H 0.2513 0.8088 0.8346 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3051(3) 0.6840(2) 0.85691(18) 0.0452(7) Uani 1 1 d . . . . .
H33 H 0.2660 0.6338 0.8057 0.054 Uiso 1 1 calc R 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 73.88(6) . . ?
N1 Co1 N4 144.16(6) . . ?
N1 Co1 N5 80.32(6) . . ?
N1 Co1 N6 116.08(6) . . ?
N3 Co1 N1 83.08(6) . . ?
N3 Co1 N2 121.83(6) . . ?
N3 Co1 N4 75.08(6) . . ?
N3 Co1 N5 83.16(6) . . ?
N3 Co1 N6 146.88(6) . . ?
N4 Co1 N2 93.84(6) . . ?
N5 Co1 N2 140.49(6) . . ?
N5 Co1 N4 123.73(6) . . ?
N5 Co1 N6 74.59(6) . . ?
N6 Co1 N2 90.40(6) . . ?
N6 Co1 N4 97.13(6) . . ?
C23 Fe1 C22 40.91(8) . . ?
C23 Fe1 C28 108.61(10) . . ?
C23 Fe1 C29 123.25(10) . . ?
C24 Fe1 C22 69.46(8) . . ?
C24 Fe1 C23 40.87(8) . . ?
C24 Fe1 C28 125.55(10) . . ?
C24 Fe1 C29 109.07(10) . . ?
C25 Fe1 C22 69.70(8) . . ?
C25 Fe1 C23 68.59(9) . . ?
C25 Fe1 C24 40.70(9) . . ?
C25 Fe1 C28 161.89(10) . . ?
C25 Fe1 C29 124.82(10) . . ?
C25 Fe1 C30 107.11(10) . . ?
C26 Fe1 C22 41.17(8) . . ?
C26 Fe1 C23 68.39(8) . . ?
C26 Fe1 C24 68.83(8) . . ?
C26 Fe1 C25 41.26(8) . . ?
C26 Fe1 C27 119.87(9) . . ?
C26 Fe1 C28 155.94(9) . . ?
C26 Fe1 C29 160.95(10) . . ?
C26 Fe1 C30 123.34(10) . . ?
C27 Fe1 C22 105.55(9) . . ?
C27 Fe1 C23 123.99(9) . . ?
C27 Fe1 C24 161.46(10) . . ?
C27 Fe1 C25 155.99(9) . . ?
C27 Fe1 C28 40.55(10) . . ?
C27 Fe1 C29 68.31(10) . . ?
C27 Fe1 C30 68.75(10) . . ?
C28 Fe1 C22 120.71(9) . . ?
C28 Fe1 C29 40.61(10) . . ?
C29 Fe1 C22 157.38(10) . . ?
C30 Fe1 C22 159.60(9) . . ?
C30 Fe1 C23 158.24(9) . . ?
C30 Fe1 C24 122.03(9) . . ?
C30 Fe1 C28 68.48(11) . . ?
C30 Fe1 C29 40.51(11) . . ?
C31 Fe1 C22 122.01(9) . . ?
C31 Fe1 C23 159.77(9) . . ?
C31 Fe1 C24 156.98(9) . . ?
C31 Fe1 C25 120.57(10) . . ?
C31 Fe1 C26 105.70(9) . . ?
C31 Fe1 C27 40.77(9) . . ?
C31 Fe1 C28 68.44(10) . . ?
C31 Fe1 C29 68.43(10) . . ?
C31 Fe1 C30 41.06(10) . . ?
N1 O1 B1 114.48(14) . . ?
N3 O2 B1 114.38(14) . . ?
N5 O3 B1 112.98(14) . . ?
O1 N1 Co1 122.51(11) . . ?
C2 N1 Co1 122.15(13) . . ?
C2 N1 O1 115.31(16) . . ?
C3 N2 Co1 113.84(12) . . ?
C4 N2 Co1 127.92(13) . . ?
C4 N2 C3 117.70(16) . . ?
O2 N3 Co1 123.02(11) . . ?
C9 N3 Co1 121.10(14) . . ?
C9 N3 O2 115.80(16) . . ?
C10 N4 Co1 114.10(13) . . ?
C11 N4 Co1 128.29(13) . . ?
C11 N4 C10 117.59(16) . . ?
O3 N5 Co1 122.54(11) . . ?
C16 N5 Co1 120.72(13) . . ?
C16 N5 O3 116.73(16) . . ?
C17 N6 Co1 114.59(12) . . ?
C18 N6 Co1 127.94(13) . . ?
C18 N6 C17 117.23(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 125.07(18) . . ?
N1 C2 C3 113.05(17) . . ?
C3 C2 C1 121.86(17) . . ?
N2 C3 C2 116.02(16) . . ?
N2 C3 C7 121.78(18) . . ?
C7 C3 C2 122.18(18) . . ?
N2 C4 H4 118.3 . . ?
N2 C4 C5 123.45(19) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.47(19) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.43(19) . . ?
C7 C6 H6 120.3 . . ?
C3 C7 H7 120.4 . . ?
C6 C7 C3 119.11(19) . . ?
C6 C7 H7 120.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
N3 C9 C8 124.23(19) . . ?
N3 C9 C10 113.60(17) . . ?
C10 C9 C8 122.12(17) . . ?
N4 C10 C9 115.87(17) . . ?
N4 C10 C14 121.83(18) . . ?
C14 C10 C9 122.27(18) . . ?
N4 C11 H11 118.1 . . ?
N4 C11 C12 123.76(18) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.33(19) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.25(19) . . ?
C14 C13 H13 120.4 . . ?
C10 C14 H14 120.4 . . ?
C13 C14 C10 119.21(19) . . ?
C13 C14 H14 120.4 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N5 C16 C15 125.50(19) . . ?
N5 C16 C17 113.71(17) . . ?
C17 C16 C15 120.78(17) . . ?
N6 C17 C16 115.92(17) . . ?
N6 C17 C21 121.99(18) . . ?
C21 C17 C16 122.08(17) . . ?
N6 C18 H18 118.1 . . ?
N6 C18 C19 123.79(18) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.55(18) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.91(19) . . ?
C21 C20 H20 120.5 . . ?
C17 C21 H21 120.2 . . ?
C20 C21 C17 119.53(19) . . ?
C20 C21 H21 120.2 . . ?
C23 C22 Fe1 69.01(11) . . ?
C23 C22 C26 105.75(17) . . ?
C23 C22 B1 126.47(18) . . ?
C26 C22 Fe1 68.31(11) . . ?
C26 C22 B1 127.73(17) . . ?
B1 C22 Fe1 125.32(13) . . ?
Fe1 C23 H23 126.9 . . ?
C22 C23 Fe1 70.08(11) . . ?
C22 C23 H23 125.3 . . ?
C24 C23 Fe1 69.40(12) . . ?
C24 C23 C22 109.47(18) . . ?
C24 C23 H23 125.3 . . ?
Fe1 C24 H24 126.3 . . ?
C23 C24 Fe1 69.73(11) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 Fe1 69.49(12) . . ?
C25 C24 C23 107.90(18) . . ?
C25 C24 H24 126.0 . . ?
Fe1 C25 H25 126.5 . . ?
C24 C25 Fe1 69.81(12) . . ?
C24 C25 H25 126.2 . . ?
C24 C25 C26 107.63(19) . . ?
C26 C25 Fe1 69.12(11) . . ?
C26 C25 H25 126.2 . . ?
Fe1 C26 H26 126.1 . . ?
C22 C26 Fe1 70.53(11) . . ?
C22 C26 H26 125.4 . . ?
C25 C26 Fe1 69.62(11) . . ?
C25 C26 C22 109.25(18) . . ?
C25 C26 H26 125.4 . . ?
Fe1 C27 H27 126.2 . . ?
C28 C27 Fe1 70.17(13) . . ?
C28 C27 H27 125.9 . . ?
C28 C27 C31 108.1(2) . . ?
C31 C27 Fe1 69.27(12) . . ?
C31 C27 H27 125.9 . . ?
Fe1 C28 H28 126.5 . . ?
C27 C28 Fe1 69.28(12) . . ?
C27 C28 H28 126.1 . . ?
C27 C28 C29 107.9(2) . . ?
C29 C28 Fe1 69.71(13) . . ?
C29 C28 H28 126.1 . . ?
Fe1 C29 H29 126.7 . . ?
C28 C29 Fe1 69.68(13) . . ?
C28 C29 H29 125.8 . . ?
C30 C29 Fe1 69.41(13) . . ?
C30 C29 C28 108.3(2) . . ?
C30 C29 H29 125.8 . . ?
Fe1 C30 H30 126.2 . . ?
C29 C30 Fe1 70.08(14) . . ?
C29 C30 H30 126.2 . . ?
C29 C30 C31 107.5(2) . . ?
C31 C30 Fe1 69.01(13) . . ?
C31 C30 H30 126.2 . . ?
Fe1 C31 H31 125.8 . . ?
C27 C31 Fe1 69.95(13) . . ?
C27 C31 C30 108.1(2) . . ?
C27 C31 H31 125.9 . . ?
C30 C31 Fe1 69.93(13) . . ?
C30 C31 H31 125.9 . . ?
O1 B1 O3 109.71(16) . . ?
O1 B1 C22 108.39(16) . . ?
O2 B1 O1 112.30(16) . . ?
O2 B1 O3 111.01(16) . . ?
O2 B1 C22 106.81(16) . . ?
O3 B1 C22 108.48(15) . . ?
O4 Cl1 O5 109.48(10) . . ?
O6 Cl1 O4 108.93(10) . . ?
O6 Cl1 O5 109.48(10) . . ?
O7 Cl1 O4 109.49(12) . . ?
O7 Cl1 O5 109.80(10) . . ?
O7 Cl1 O6 109.64(11) . . ?
C8S C7S H7S 119.6 . . ?
C8S C7S C12S 120.8(3) . . ?
C12S C7S H7S 119.6 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S C7S 120.0(3) . . ?
C9S C8S H8S 120.0 . . ?
C8S C9S H9S 119.8 . . ?
C8S C9S C10S 120.4(3) . . ?
C10S C9S H9S 119.8 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S C9S 120.0(3) . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S H11S 120.9 . . ?
C12S C11S C10S 118.1(3) . . ?
C12S C11S H11S 120.9 . . ?
C7S C12S H12S 119.7 . . ?
C11S C12S C7S 120.6(3) . . ?
C11S C12S H12S 119.7 . . ?
C14S C13S H13S 120.0 . . ?
C14S C13S C15S 119.9(2) . 2_576 ?
C15S C13S H13S 120.0 2_576 . ?
C13S C14S H14S 120.1 . . ?
C13S C14S C15S 119.8(2) . . ?
C15S C14S H14S 120.1 . . ?
C13S C15S C14S 120.3(2) 2_576 . ?
C13S C15S H15S 119.9 2_576 . ?
C14S C15S H15S 119.9 . . ?
C4S C3S H3S 120.1 . . ?
C4S C3S C33 119.7(3) . . ?
C33 C3S H3S 120.1 . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S C3S 119.9(3) . . ?
C5S C4S H4S 120.1 . . ?
C4S C5S H5S 120.0 . . ?
C4S C5S C6S 120.1(3) . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S H6S 120.1 . . ?
C32 C6S C5S 119.8(3) . . ?
C32 C6S H6S 120.1 . . ?
C6S C32 H32 120.1 . . ?
C33 C32 C6S 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C3S C33 H33 119.6 . . ?
C32 C33 C3S 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.0916(17) . ?
Co1 N2 2.1906(16) . ?
Co1 N3 2.0815(16) . ?
Co1 N4 2.1589(16) . ?
Co1 N5 2.1078(16) . ?
Co1 N6 2.1561(16) . ?
Fe1 C22 2.0530(19) . ?
Fe1 C23 2.039(2) . ?
Fe1 C24 2.034(2) . ?
Fe1 C25 2.030(2) . ?
Fe1 C26 2.0234(19) . ?
Fe1 C27 2.030(2) . ?
Fe1 C28 2.042(2) . ?
Fe1 C29 2.042(2) . ?
Fe1 C30 2.034(2) . ?
Fe1 C31 2.021(2) . ?
O1 N1 1.374(2) . ?
O1 B1 1.494(3) . ?
O2 N3 1.372(2) . ?
O2 B1 1.488(2) . ?
O3 N5 1.377(2) . ?
O3 B1 1.506(3) . ?
N1 C2 1.288(2) . ?
N2 C3 1.358(2) . ?
N2 C4 1.340(2) . ?
N3 C9 1.285(2) . ?
N4 C10 1.358(2) . ?
N4 C11 1.333(2) . ?
N5 C16 1.280(2) . ?
N6 C17 1.357(2) . ?
N6 C18 1.343(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.487(3) . ?
C2 C3 1.472(3) . ?
C3 C7 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C9 1.491(3) . ?
C9 C10 1.475(3) . ?
C10 C14 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.488(3) . ?
C16 C17 1.475(3) . ?
C17 C21 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.430(3) . ?
C22 C26 1.433(3) . ?
C22 B1 1.582(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.422(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.413(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.428(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.411(3) . ?
C27 C31 1.411(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.417(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.411(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.422(3) . ?
C31 H31 0.9500 . ?
Cl1 O4 1.4343(16) . ?
Cl1 O5 1.4396(15) . ?
Cl1 O6 1.4337(16) . ?
Cl1 O7 1.4319(17) . ?
C7S H7S 0.9500 . ?
C7S C8S 1.368(4) . ?
C7S C12S 1.369(4) . ?
C8S H8S 0.9500 . ?
C8S C9S 1.330(5) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.398(5) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.391(5) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.368(4) . ?
C12S H12S 0.9500 . ?
C13S H13S 0.9500 . ?
C13S C14S 1.379(3) . ?
C13S C15S 1.379(3) 2_576 ?
C14S H14S 0.9500 . ?
C14S C15S 1.383(3) . ?
C15S C13S 1.379(3) 2_576 ?
C15S H15S 0.9500 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.379(4) . ?
C3S C33 1.382(4) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.376(4) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.391(4) . ?
C6S H6S 0.9500 . ?
C6S C32 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(4) . ?
C33 H33 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 C1 178.23(15) . . . . ?
Co1 N1 C2 C3 -3.2(2) . . . . ?
Co1 N2 C3 C2 10.7(2) . . . . ?
Co1 N2 C3 C7 -170.95(15) . . . . ?
Co1 N2 C4 C5 168.36(15) . . . . ?
Co1 N3 C9 C8 -174.94(16) . . . . ?
Co1 N3 C9 C10 2.6(2) . . . . ?
Co1 N4 C10 C9 5.5(2) . . . . ?
Co1 N4 C10 C14 -176.32(15) . . . . ?
Co1 N4 C11 C12 175.98(14) . . . . ?
Co1 N5 C16 C15 177.23(18) . . . . ?
Co1 N5 C16 C17 -3.6(2) . . . . ?
Co1 N6 C17 C16 6.4(2) . . . . ?
Co1 N6 C17 C21 -174.93(16) . . . . ?
Co1 N6 C18 C19 174.03(14) . . . . ?
Fe1 C22 C23 C24 58.33(14) . . . . ?
Fe1 C22 C26 C25 -59.03(14) . . . . ?
Fe1 C22 B1 O1 -55.2(2) . . . . ?
Fe1 C22 B1 O2 66.0(2) . . . . ?
Fe1 C22 B1 O3 -174.25(13) . . . . ?
Fe1 C23 C24 C25 59.22(14) . . . . ?
Fe1 C24 C25 C26 58.98(14) . . . . ?
Fe1 C25 C26 C22 59.58(13) . . . . ?
Fe1 C27 C28 C29 -59.23(16) . . . . ?
Fe1 C27 C31 C30 59.74(15) . . . . ?
Fe1 C28 C29 C30 -58.81(16) . . . . ?
Fe1 C29 C30 C31 -59.07(16) . . . . ?
Fe1 C30 C31 C27 -59.75(15) . . . . ?
O1 N1 C2 C1 0.1(3) . . . . ?
O1 N1 C2 C3 178.66(14) . . . . ?
O2 N3 C9 C8 2.0(3) . . . . ?
O2 N3 C9 C10 179.49(15) . . . . ?
O3 N5 C16 C15 -1.6(3) . . . . ?
O3 N5 C16 C17 177.52(15) . . . . ?
N1 O1 B1 O2 51.8(2) . . . . ?
N1 O1 B1 O3 -72.20(19) . . . . ?
N1 O1 B1 C22 169.51(14) . . . . ?
N1 C2 C3 N2 -5.4(2) . . . . ?
N1 C2 C3 C7 176.25(18) . . . . ?
N2 C3 C7 C6 0.8(3) . . . . ?
N2 C4 C5 C6 1.8(3) . . . . ?
N3 O2 B1 O1 -69.6(2) . . . . ?
N3 O2 B1 O3 53.6(2) . . . . ?
N3 O2 B1 C22 171.69(14) . . . . ?
N3 C9 C10 N4 -5.4(3) . . . . ?
N3 C9 C10 C14 176.45(19) . . . . ?
N4 C10 C14 C13 -0.9(3) . . . . ?
N4 C11 C12 C13 1.0(3) . . . . ?
N5 O3 B1 O1 51.2(2) . . . . ?
N5 O3 B1 O2 -73.53(19) . . . . ?
N5 O3 B1 C22 169.41(15) . . . . ?
N5 C16 C17 N6 -2.1(3) . . . . ?
N5 C16 C17 C21 179.3(2) . . . . ?
N6 C17 C21 C20 0.2(3) . . . . ?
N6 C18 C19 C20 0.0(3) . . . . ?
C1 C2 C3 N2 173.22(18) . . . . ?
C1 C2 C3 C7 -5.2(3) . . . . ?
C2 C3 C7 C6 179.06(18) . . . . ?
C3 N2 C4 C5 -2.7(3) . . . . ?
C4 N2 C3 C2 -177.08(16) . . . . ?
C4 N2 C3 C7 1.3(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C3 -1.6(3) . . . . ?
C8 C9 C10 N4 172.23(19) . . . . ?
C8 C9 C10 C14 -6.0(3) . . . . ?
C9 C10 C14 C13 177.15(19) . . . . ?
C10 N4 C11 C12 -2.1(3) . . . . ?
C11 N4 C10 C9 -176.12(17) . . . . ?
C11 N4 C10 C14 2.1(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C10 -0.3(3) . . . . ?
C15 C16 C17 N6 177.1(2) . . . . ?
C15 C16 C17 C21 -1.6(3) . . . . ?
C16 C17 C21 C20 178.8(2) . . . . ?
C17 N6 C18 C19 0.1(3) . . . . ?
C18 N6 C17 C16 -178.84(17) . . . . ?
C18 N6 C17 C21 -0.2(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C17 -0.2(3) . . . . ?
C22 C23 C24 Fe1 -58.74(14) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C23 C22 C26 Fe1 59.15(13) . . . . ?
C23 C22 C26 C25 0.1(2) . . . . ?
C23 C22 B1 O1 -143.90(19) . . . . ?
C23 C22 B1 O2 -22.7(3) . . . . ?
C23 C22 B1 O3 97.0(2) . . . . ?
C23 C24 C25 Fe1 -59.37(14) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 Fe1 -59.41(14) . . . . ?
C24 C25 C26 C22 0.2(2) . . . . ?
C26 C22 C23 Fe1 -58.70(13) . . . . ?
C26 C22 C23 C24 -0.4(2) . . . . ?
C26 C22 B1 O1 33.4(3) . . . . ?
C26 C22 B1 O2 154.63(18) . . . . ?
C26 C22 B1 O3 -85.6(2) . . . . ?
C27 C28 C29 Fe1 58.96(16) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C27 C31 Fe1 -59.65(15) . . . . ?
C28 C27 C31 C30 0.1(2) . . . . ?
C28 C29 C30 Fe1 58.98(16) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 Fe1 59.75(16) . . . . ?
C29 C30 C31 C27 0.0(3) . . . . ?
C31 C27 C28 Fe1 59.08(15) . . . . ?
C31 C27 C28 C29 -0.1(3) . . . . ?
B1 O1 N1 Co1 15.55(19) . . . . ?
B1 O1 N1 C2 -166.35(17) . . . . ?
B1 O2 N3 Co1 15.3(2) . . . . ?
B1 O2 N3 C9 -161.56(17) . . . . ?
B1 O3 N5 Co1 20.0(2) . . . . ?
B1 O3 N5 C16 -161.15(17) . . . . ?
B1 C22 C23 Fe1 119.11(18) . . . . ?
B1 C22 C23 C24 177.43(18) . . . . ?
B1 C22 C26 Fe1 -118.61(19) . . . . ?
B1 C22 C26 C25 -177.64(18) . . . . ?
C7S C8S C9S C10S 0.9(5) . . . . ?
C8S C7S C12S C11S 0.2(5) . . . . ?
C8S C9S C10S C11S -0.4(5) . . . . ?
C9S C10S C11S C12S -0.2(5) . . . . ?
C10S C11S C12S C7S 0.3(5) . . . . ?
C12S C7S C8S C9S -0.8(5) . . . . ?
C13S C14S C15S C13S 0.6(4) . . . 2_576 ?
C15S C13S C14S C15S -0.6(4) 2_576 . . . ?
C3S C4S C5S C6S 0.3(4) . . . . ?
C4S C3S C33 C32 0.1(4) . . . . ?
C4S C5S C6S C32 -0.6(5) . . . . ?
C5S C6S C32 C33 0.7(5) . . . . ?
C6S C32 C33 C3S -0.5(5) . . . . ?
C33 C3S C4S C5S 0.0(4) . . . . ?
