#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:03:52 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298099 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/31/1573142.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_1573142
loop_
_publ_author_name
'Yadav, Jyoti'
'Konar, Sanjit'
_publ_section_title
;
 Spin state modulation and kinetic control of thermal contraction in a
 [Fe₂Co₂] discrete Prussian blue analogue.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              130
_journal_page_last               138
_journal_paper_doi               10.1039/d4sc05792a
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C36 H22 B Co F10 Fe N15, Cl O4'
_chemical_formula_sum            'C36 H22 B Cl Co F10 Fe N15 O4'
_chemical_formula_weight         1079.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-21 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.286(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.768(3)
_cell_length_b                   22.615(6)
_cell_length_c                   14.318(4)
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    117.00
_cell_measurement_theta_max      19.09
_cell_measurement_theta_min      2.35
_cell_volume                     4514(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      117.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1770
_diffrn_reflns_av_unetI/netI     0.1738
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28123
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.093
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         2.319
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.6888.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2160
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+0.1046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3856
_reflns_number_total             7966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_original_cell_volume        4513.6(19)
_cod_database_code               1573142
_shelx_shelxl_version_number     2018/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C21(H21), C5(H5), C4(H4), C23(H23), C24(H24),
 C6(H6), C11(H11), C3(H3), C7(H7), C36(H36), C34(H34), C33(H33), C22(H22),
 C35(H35)
2.c X=CH2 refined with riding coordinates:
 N14(H14A,H14B), N11(H11A,H11B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.29185(7) 0.46418(4) 0.77011(7) 0.0308(3) Uani 1 1 d . . . . .
Fe1 Fe 0.49259(7) 0.63556(5) 0.93147(7) 0.0310(3) Uani 1 1 d . . . . .
Cl1 Cl 0.92808(13) 0.28191(9) 0.57905(15) 0.0446(5) Uani 1 1 d . . . . .
F1 F 0.0376(3) 0.44920(18) 0.6272(3) 0.0474(12) Uani 1 1 d . . . . .
F6 F 0.1489(3) 0.4159(2) 0.5004(3) 0.0576(13) Uani 1 1 d . . . . .
F10 F 0.3770(3) 0.5687(2) 0.5844(3) 0.0587(13) Uani 1 1 d . . . . .
F2 F -0.1213(3) 0.4561(2) 0.6759(3) 0.0577(13) Uani 1 1 d . . . . .
F5 F 0.1795(3) 0.3295(2) 0.9059(4) 0.0695(15) Uani 1 1 d . . . . .
F7 F 0.2032(4) 0.3878(2) 0.3460(4) 0.0796(17) Uani 1 1 d . . . . .
N6 N 0.4099(4) 0.6209(3) 1.0123(4) 0.0319(14) Uani 1 1 d . . . . .
N15 N 0.1941(4) 0.5269(2) 0.7933(4) 0.0330(15) Uani 1 1 d . . . . .
N12 N 0.3699(4) 0.4000(3) 0.7223(4) 0.0323(14) Uani 1 1 d . . . . .
O1 O 0.9950(4) 0.2619(2) 0.6719(4) 0.0573(17) Uani 1 1 d . . . . .
N5 N 0.3562(4) 0.6654(3) 1.0294(4) 0.0337(15) Uani 1 1 d . . . . .
N8 N 0.3856(4) 0.6801(2) 0.8381(4) 0.0295(14) Uani 1 1 d . . . . .
O2 O 0.9803(4) 0.3113(2) 0.5244(4) 0.0567(16) Uani 1 1 d . . . . .
F9 F 0.4321(4) 0.5393(3) 0.4298(4) 0.0810(17) Uani 1 1 d . . . . .
O3 O 0.8620(4) 0.3234(2) 0.5983(4) 0.0532(15) Uani 1 1 d . . . . .
N2 N 0.6529(4) 0.5660(3) 1.0822(4) 0.0336(15) Uani 1 1 d . . . . .
N13 N 0.2349(4) 0.5056(3) 0.6313(4) 0.0332(15) Uani 1 1 d . . . . .
O4 O 0.8775(4) 0.2318(2) 0.5258(4) 0.0563(16) Uani 1 1 d . . . . .
F3 F -0.1317(3) 0.4022(3) 0.8393(4) 0.0830(18) Uani 1 1 d . . . . .
N9 N 0.4056(4) 0.5260(3) 0.8121(4) 0.0352(15) Uani 1 1 d . . . . .
N3 N 0.5342(4) 0.7091(2) 1.0064(4) 0.0299(14) Uani 1 1 d . . . . .
N10 N 0.2000(4) 0.3891(3) 0.7419(4) 0.0319(14) Uani 1 1 d . . . . .
N7 N 0.3360(4) 0.7198(3) 0.8742(4) 0.0330(15) Uani 1 1 d . . . . .
F8 F 0.3458(4) 0.4491(3) 0.3088(4) 0.0926(19) Uani 1 1 d . . . . .
N4 N 0.4689(4) 0.7452(3) 1.0249(4) 0.0343(15) Uani 1 1 d . . . . .
F4 F 0.0216(4) 0.3390(3) 0.9560(4) 0.103(2) Uani 1 1 d . . . . .
N1 N 0.6341(5) 0.6568(3) 0.8175(5) 0.0427(17) Uani 1 1 d . . . . .
N14 N 0.1427(4) 0.5856(3) 0.5485(4) 0.0445(17) Uani 1 1 d . . . . .
H14A H 0.156335 0.578893 0.494068 0.053 Uiso 1 1 calc R . . . .
H14B H 0.105198 0.615406 0.550997 0.053 Uiso 1 1 calc R . . . .
C2 C 0.5936(5) 0.5915(3) 1.0216(5) 0.0296(17) Uani 1 1 d . . . . .
N11 N 0.1934(4) 0.2879(3) 0.7068(5) 0.0494(18) Uani 1 1 d . . . . .
H11A H 0.136394 0.283854 0.712945 0.059 Uiso 1 1 calc R . . . .
H11B H 0.222373 0.257014 0.691952 0.059 Uiso 1 1 calc R . . . .
C32 C 0.1525(5) 0.5632(3) 0.7159(5) 0.0345(19) Uani 1 1 d . . . . .
C1 C 0.5785(5) 0.6488(3) 0.8573(5) 0.0347(19) Uani 1 1 d . . . . .
C31 C 0.1788(5) 0.5507(3) 0.6271(5) 0.0350(19) Uani 1 1 d . . . . .
C12 C 0.4449(5) 0.5661(3) 0.8573(5) 0.0321(18) Uani 1 1 d . . . . .
C25 C 0.2622(5) 0.4928(3) 0.5484(5) 0.0323(18) Uani 1 1 d . . . . .
C8 C 0.3898(5) 0.5721(3) 1.0561(5) 0.0384(19) Uani 1 1 d . . . . .
H8 H 0.417982 0.534301 1.056306 0.046 Uiso 1 1 calc R . . . .
C20 C 0.3327(5) 0.3452(3) 0.7100(5) 0.0323(18) Uani 1 1 d . . . . .
C14 C 0.0352(5) 0.4220(3) 0.7090(5) 0.0360(19) Uani 1 1 d . . . . .
C9 C 0.2637(5) 0.7424(3) 0.7987(5) 0.0360(19) Uani 1 1 d . . . . .
H9 H 0.218445 0.770843 0.804201 0.043 Uiso 1 1 calc R . . . .
C10 C 0.2664(5) 0.7173(3) 0.7120(5) 0.0370(19) Uani 1 1 d . . . . .
H10 H 0.224381 0.724612 0.646735 0.044 Uiso 1 1 calc R . . . .
C13 C 0.1142(5) 0.3885(3) 0.7642(6) 0.0374(19) Uani 1 1 d . . . . .
C21 C 0.3813(6) 0.2978(3) 0.6904(5) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.353553 0.259423 0.682385 0.053 Uiso 1 1 calc R . . . .
C5 C 0.5150(6) 0.7913(3) 1.0797(5) 0.0385(19) Uani 1 1 d . . . . .
H5 H 0.485515 0.822342 1.103846 0.046 Uiso 1 1 calc R . . . .
C4 C 0.6100(6) 0.7861(3) 1.0948(5) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.659429 0.812502 1.130497 0.048 Uiso 1 1 calc R . . . .
C23 C 0.5075(5) 0.3627(3) 0.6915(5) 0.0394(19) Uani 1 1 d . . . . .
H23 H 0.567910 0.370174 0.683831 0.047 Uiso 1 1 calc R . . . .
C24 C 0.4546(5) 0.4075(3) 0.7117(5) 0.0383(19) Uani 1 1 d . . . . .
H24 H 0.480491 0.446315 0.718549 0.046 Uiso 1 1 calc R . . . .
C6 C 0.3032(5) 0.6443(3) 1.0831(5) 0.0358(19) Uani 1 1 d . . . . .
H6 H 0.259811 0.666660 1.105289 0.043 Uiso 1 1 calc R . . . .
C11 C 0.3435(5) 0.6792(3) 0.7407(6) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.363832 0.655522 0.696571 0.048 Uiso 1 1 calc R . . . .
C15 C -0.0457(5) 0.4257(3) 0.7336(6) 0.041(2) Uani 1 1 d . . . . .
C19 C 0.2358(5) 0.3405(3) 0.7199(5) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.6203(5) 0.7338(3) 1.0470(5) 0.0389(19) Uani 1 1 d . . . . .
H3 H 0.679067 0.718470 1.043831 0.047 Uiso 1 1 calc R . . . .
C7 C 0.3227(5) 0.5851(3) 1.1004(5) 0.0385(19) Uani 1 1 d . . . . .
H7 H 0.295464 0.558747 1.135450 0.046 Uiso 1 1 calc R . . . .
C36 C 0.1742(5) 0.5349(4) 0.8761(6) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.202164 0.508653 0.929775 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2223(6) 0.4467(4) 0.4858(6) 0.043(2) Uani 1 1 d . . . . .
C30 C 0.3327(6) 0.5229(4) 0.5257(6) 0.048(2) Uani 1 1 d . . . . .
C34 C 0.0752(5) 0.6167(4) 0.8113(6) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.035371 0.648251 0.818036 0.054 Uiso 1 1 calc R . . . .
C18 C 0.1055(5) 0.3613(4) 0.8472(7) 0.052(2) Uani 1 1 d . . . . .
C27 C 0.2479(7) 0.4316(4) 0.4067(6) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.0927(5) 0.6090(3) 0.7227(6) 0.043(2) Uani 1 1 d . . . . .
H33 H 0.064340 0.634402 0.668007 0.051 Uiso 1 1 calc R . . . .
C22 C 0.4702(6) 0.3062(4) 0.6825(6) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.505750 0.273653 0.671064 0.055 Uiso 1 1 calc R . . . .
C35 C 0.1148(5) 0.5793(4) 0.8887(6) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.102149 0.583567 0.949224 0.056 Uiso 1 1 calc R . . . .
C16 C -0.0514(6) 0.3979(4) 0.8152(7) 0.057(3) Uani 1 1 d . . . . .
C28 C 0.3201(7) 0.4630(5) 0.3863(6) 0.061(3) Uani 1 1 d . . . . .
C29 C 0.3618(6) 0.5081(4) 0.4478(7) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.0256(6) 0.3658(4) 0.8729(6) 0.062(3) Uani 1 1 d . . . . .
B1 B 0.3632(6) 0.7272(4) 0.9861(6) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.321301 0.756767 1.003977 0.044 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 0.0033 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'
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'
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
N15 Co1 N10 98.0(2) . . ?
N12 Co1 N15 169.8(2) . . ?
N12 Co1 N2 91.8(2) . 3_667 ?
N12 Co1 N13 95.2(2) . . ?
N12 Co1 N9 94.5(2) . . ?
N12 Co1 N10 76.8(2) . . ?
N2 Co1 N15 96.7(2) 3_667 . ?
N2 Co1 N9 85.5(2) 3_667 . ?
N2 Co1 N10 86.8(2) 3_667 . ?
N13 Co1 N15 76.7(2) . . ?
N13 Co1 N2 172.2(2) . 3_667 ?
N13 Co1 N9 90.4(2) . . ?
N13 Co1 N10 98.3(2) . . ?
N9 Co1 N15 91.8(2) . . ?
N9 Co1 N10 168.2(2) . . ?
N6 Fe1 N8 88.3(2) . . ?
N3 Fe1 N6 88.0(2) . . ?
N3 Fe1 N8 88.5(2) . . ?
C2 Fe1 N6 90.7(3) . . ?
C2 Fe1 N8 178.8(3) . . ?
C2 Fe1 N3 92.2(3) . . ?
C2 Fe1 C1 86.7(3) . . ?
C1 Fe1 N6 177.4(3) . . ?
C1 Fe1 N8 94.2(3) . . ?
C1 Fe1 N3 91.5(3) . . ?
C12 Fe1 N6 90.1(3) . . ?
C12 Fe1 N8 88.7(3) . . ?
C12 Fe1 N3 176.7(3) . . ?
C12 Fe1 C2 90.6(3) . . ?
C12 Fe1 C1 90.6(3) . . ?
O1 Cl1 O3 109.2(4) . . ?
O2 Cl1 O1 108.8(3) . . ?
O2 Cl1 O3 108.9(3) . . ?
O4 Cl1 O1 108.7(3) . . ?
O4 Cl1 O2 110.9(4) . . ?
O4 Cl1 O3 110.4(3) . . ?
N5 N6 Fe1 119.7(5) . . ?
C8 N6 Fe1 133.3(5) . . ?
C8 N6 N5 107.0(6) . . ?
C32 N15 Co1 115.1(5) . . ?
C36 N15 Co1 126.4(5) . . ?
C36 N15 C32 118.4(6) . . ?
C20 N12 Co1 115.8(5) . . ?
C24 N12 Co1 126.3(5) . . ?
C24 N12 C20 117.7(6) . . ?
N6 N5 B1 118.6(6) . . ?
C6 N5 N6 108.9(6) . . ?
C6 N5 B1 132.5(6) . . ?
N7 N8 Fe1 119.3(4) . . ?
C11 N8 Fe1 134.1(5) . . ?
C11 N8 N7 106.5(6) . . ?
C2 N2 Co1 148.8(6) . 3_667 ?
C31 N13 Co1 116.2(5) . . ?
C31 N13 C25 118.5(6) . . ?
C25 N13 Co1 124.8(4) . . ?
C12 N9 Co1 152.2(6) . . ?
N4 N3 Fe1 120.2(4) . . ?
C3 N3 Fe1 132.4(5) . . ?
C3 N3 N4 107.4(6) . . ?
C13 N10 Co1 122.1(5) . . ?
C19 N10 Co1 115.8(5) . . ?
C19 N10 C13 121.1(6) . . ?
N8 N7 B1 118.8(6) . . ?
C9 N7 N8 109.2(6) . . ?
C9 N7 B1 131.7(7) . . ?
N3 N4 B1 118.4(6) . . ?
C5 N4 N3 109.0(6) . . ?
C5 N4 B1 132.6(7) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N2 C2 Fe1 174.9(6) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N15 C32 C31 114.4(6) . . ?
N15 C32 C33 121.6(7) . . ?
C33 C32 C31 124.0(7) . . ?
N1 C1 Fe1 176.3(7) . . ?
N13 C31 N14 125.0(7) . . ?
N13 C31 C32 117.0(6) . . ?
N14 C31 C32 118.0(7) . . ?
N9 C12 Fe1 172.1(7) . . ?
C26 C25 N13 121.7(7) . . ?
C30 C25 N13 123.5(7) . . ?
C30 C25 C26 114.7(7) . . ?
N6 C8 H8 125.0 . . ?
N6 C8 C7 110.1(7) . . ?
C7 C8 H8 125.0 . . ?
N12 C20 C21 122.0(7) . . ?
N12 C20 C19 114.7(6) . . ?
C21 C20 C19 123.4(7) . . ?
F1 C14 C13 119.1(7) . . ?
F1 C14 C15 118.8(7) . . ?
C15 C14 C13 122.0(7) . . ?
N7 C9 H9 125.8 . . ?
N7 C9 C10 108.4(7) . . ?
C10 C9 H9 125.8 . . ?
C9 C10 H10 127.6 . . ?
C11 C10 C9 104.8(6) . . ?
C11 C10 H10 127.6 . . ?
C14 C13 N10 121.0(7) . . ?
C18 C13 N10 123.1(7) . . ?
C18 C13 C14 115.5(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
N4 C5 H5 125.5 . . ?
N4 C5 C4 109.0(7) . . ?
C4 C5 H5 125.5 . . ?
C5 C4 H4 127.2 . . ?
C5 C4 C3 105.6(7) . . ?
C3 C4 H4 127.2 . . ?
C24 C23 H23 121.1 . . ?
C24 C23 C22 117.9(7) . . ?
C22 C23 H23 121.1 . . ?
N12 C24 C23 124.0(7) . . ?
N12 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
N5 C6 H6 125.7 . . ?
N5 C6 C7 108.7(7) . . ?
C7 C6 H6 125.7 . . ?
N8 C11 C10 111.0(7) . . ?
N8 C11 H11 124.5 . . ?
C10 C11 H11 124.5 . . ?
F2 C15 C14 119.8(7) . . ?
F2 C15 C16 119.7(7) . . ?
C16 C15 C14 120.5(7) . . ?
N10 C19 N11 125.4(7) . . ?
N10 C19 C20 116.3(7) . . ?
N11 C19 C20 118.2(7) . . ?
N3 C3 C4 109.0(7) . . ?
N3 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
C8 C7 C6 105.4(7) . . ?
C8 C7 H7 127.3 . . ?
C6 C7 H7 127.3 . . ?
N15 C36 H36 118.2 . . ?
N15 C36 C35 123.6(7) . . ?
C35 C36 H36 118.2 . . ?
F6 C26 C25 118.6(7) . . ?
C27 C26 F6 117.2(8) . . ?
C27 C26 C25 124.0(9) . . ?
F10 C30 C25 118.7(7) . . ?
F10 C30 C29 118.4(8) . . ?
C29 C30 C25 122.9(8) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.4(7) . . ?
F5 C18 C13 119.2(7) . . ?
F5 C18 C17 118.1(8) . . ?
C17 C18 C13 122.6(8) . . ?
F7 C27 C26 121.1(9) . . ?
F7 C27 C28 119.3(8) . . ?
C26 C27 C28 119.6(9) . . ?
C32 C33 C34 118.3(7) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C21 C22 C23 119.1(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C36 C35 H35 121.2 . . ?
C34 C35 C36 117.7(8) . . ?
C34 C35 H35 121.2 . . ?
F3 C16 C15 120.0(8) . . ?
F3 C16 C17 120.6(8) . . ?
C15 C16 C17 119.4(8) . . ?
F8 C28 C27 120.4(9) . . ?
F8 C28 C29 122.0(10) . . ?
C29 C28 C27 117.6(8) . . ?
F9 C29 C30 119.9(9) . . ?
F9 C29 C28 118.8(8) . . ?
C28 C29 C30 121.2(9) . . ?
F4 C17 C16 119.9(8) . . ?
C18 C17 F4 120.1(8) . . ?
C18 C17 C16 119.9(8) . . ?
N5 B1 H1 111.9 . . ?
N7 B1 N5 107.0(6) . . ?
N7 B1 N4 107.1(6) . . ?
N7 B1 H1 111.9 . . ?
N4 B1 N5 106.9(6) . . ?
N4 B1 H1 111.9 . . ?
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 N15 2.126(6) . ?
Co1 N12 2.103(6) . ?
Co1 N2 2.112(6) 3_667 ?
Co1 N13 2.104(6) . ?
Co1 N9 2.114(6) . ?
Co1 N10 2.127(6) . ?
Fe1 N6 1.968(6) . ?
Fe1 N8 1.976(6) . ?
Fe1 N3 1.965(6) . ?
Fe1 C2 1.900(8) . ?
Fe1 C1 1.929(8) . ?
Fe1 C12 1.896(8) . ?
Cl1 O1 1.443(5) . ?
Cl1 O2 1.431(5) . ?
Cl1 O3 1.444(6) . ?
Cl1 O4 1.430(5) . ?
F1 C14 1.333(8) . ?
F6 C26 1.361(9) . ?
F10 C30 1.358(9) . ?
F2 C15 1.339(8) . ?
F5 C18 1.345(8) . ?
F7 C27 1.339(9) . ?
N6 N5 1.354(7) . ?
N6 C8 1.350(9) . ?
N15 C32 1.353(8) . ?
N15 C36 1.325(8) . ?
N12 C20 1.345(8) . ?
N12 C24 1.320(9) . ?
N5 C6 1.353(9) . ?
N5 B1 1.546(10) . ?
N8 N7 1.362(7) . ?
N8 C11 1.327(8) . ?
F9 C29 1.350(9) . ?
N2 C2 1.163(8) . ?
N13 C31 1.303(9) . ?
N13 C25 1.405(8) . ?
F3 C16 1.344(9) . ?
N9 C12 1.154(8) . ?
N3 N4 1.355(7) . ?
N3 C3 1.333(8) . ?
N10 C13 1.405(9) . ?
N10 C19 1.303(9) . ?
N7 C9 1.344(8) . ?
N7 B1 1.527(10) . ?
F8 C28 1.322(9) . ?
N4 C5 1.345(9) . ?
N4 B1 1.530(10) . ?
F4 C17 1.354(9) . ?
N1 C1 1.157(9) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.334(8) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.330(9) . ?
C32 C31 1.473(10) . ?
C32 C33 1.385(10) . ?
C25 C26 1.375(10) . ?
C25 C30 1.369(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.373(10) . ?
C20 C21 1.370(10) . ?
C20 C19 1.486(10) . ?
C14 C13 1.397(10) . ?
C14 C15 1.355(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(10) . ?
C13 C18 1.382(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.352(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.400(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(9) . ?
C23 C22 1.380(10) . ?
C24 H24 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.374(10) . ?
C11 H11 0.9500 . ?
C15 C16 1.352(11) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.384(10) . ?
C26 C27 1.351(11) . ?
C30 C29 1.362(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(10) . ?
C34 C35 1.364(10) . ?
C18 C17 1.351(11) . ?
C27 C28 1.391(13) . ?
C33 H33 0.9500 . ?
C22 H22 0.9500 . ?
C35 H35 0.9500 . ?
C16 C17 1.372(11) . ?
C28 C29 1.355(12) . ?
B1 H1 1.0000 . ?
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 N15 C32 C31 3.0(8) . . . . ?
Co1 N15 C32 C33 -175.3(5) . . . . ?
Co1 N15 C36 C35 175.3(6) . . . . ?
Co1 N12 C20 C21 -172.3(6) . . . . ?
Co1 N12 C20 C19 7.5(8) . . . . ?
Co1 N12 C24 C23 172.1(5) . . . . ?
Co1 N13 C31 N14 173.9(6) . . . . ?
Co1 N13 C31 C32 -7.1(8) . . . . ?
Co1 N13 C25 C26 84.2(8) . . . . ?
Co1 N13 C25 C30 -92.7(8) . . . . ?
Co1 N10 C13 C14 71.0(8) . . . . ?
Co1 N10 C13 C18 -101.1(8) . . . . ?
Co1 N10 C19 N11 174.8(6) . . . . ?
Co1 N10 C19 C20 -4.4(8) . . . . ?
Fe1 N6 N5 C6 177.8(4) . . . . ?
Fe1 N6 N5 B1 -1.2(8) . . . . ?
Fe1 N6 C8 C7 -176.9(5) . . . . ?
Fe1 N8 N7 C9 -176.7(4) . . . . ?
Fe1 N8 N7 B1 -1.6(8) . . . . ?
Fe1 N8 C11 C10 176.0(5) . . . . ?
Fe1 N3 N4 C5 178.0(4) . . . . ?
Fe1 N3 N4 B1 0.1(8) . . . . ?
Fe1 N3 C3 C4 -178.4(5) . . . . ?
F1 C14 C13 N10 8.0(11) . . . . ?
F1 C14 C13 C18 -179.4(7) . . . . ?
F1 C14 C15 F2 0.3(11) . . . . ?
F1 C14 C15 C16 178.9(7) . . . . ?
F6 C26 C27 F7 -0.6(11) . . . . ?
F6 C26 C27 C28 177.7(7) . . . . ?
F10 C30 C29 F9 -0.9(12) . . . . ?
F10 C30 C29 C28 -179.7(8) . . . . ?
F2 C15 C16 F3 -1.8(13) . . . . ?
F2 C15 C16 C17 178.6(8) . . . . ?
F5 C18 C17 F4 0.5(14) . . . . ?
F5 C18 C17 C16 179.9(8) . . . . ?
F7 C27 C28 F8 -1.3(13) . . . . ?
F7 C27 C28 C29 178.1(8) . . . . ?
N6 N5 C6 C7 -0.4(7) . . . . ?
N6 N5 B1 N7 58.0(8) . . . . ?
N6 N5 B1 N4 -56.4(8) . . . . ?
N6 C8 C7 C6 -0.8(8) . . . . ?
N15 C32 C31 N13 2.7(9) . . . . ?
N15 C32 C31 N14 -178.3(6) . . . . ?
N15 C32 C33 C34 -0.6(11) . . . . ?
N15 C36 C35 C34 -0.1(12) . . . . ?
N12 C20 C21 C22 -0.3(11) . . . . ?
N12 C20 C19 N10 -2.0(10) . . . . ?
N12 C20 C19 N11 178.7(6) . . . . ?
N5 N6 C8 C7 0.6(8) . . . . ?
N5 C6 C7 C8 0.8(8) . . . . ?
N8 N7 C9 C10 -0.2(8) . . . . ?
N8 N7 B1 N5 -56.0(8) . . . . ?
N8 N7 B1 N4 58.3(8) . . . . ?
N13 C25 C26 F6 5.5(11) . . . . ?
N13 C25 C26 C27 -178.1(7) . . . . ?
N13 C25 C30 F10 -2.1(11) . . . . ?
N13 C25 C30 C29 176.6(7) . . . . ?
F3 C16 C17 F4 -1.2(15) . . . . ?
F3 C16 C17 C18 179.3(9) . . . . ?
N3 N4 C5 C4 1.7(8) . . . . ?
N3 N4 B1 N5 56.9(8) . . . . ?
N3 N4 B1 N7 -57.4(8) . . . . ?
N10 C13 C18 F5 -5.8(12) . . . . ?
N10 C13 C18 C17 173.6(8) . . . . ?
N7 N8 C11 C10 -0.5(8) . . . . ?
N7 C9 C10 C11 -0.1(8) . . . . ?
F8 C28 C29 F9 -0.6(13) . . . . ?
F8 C28 C29 C30 178.2(8) . . . . ?
N4 N3 C3 C4 1.8(8) . . . . ?
N4 C5 C4 C3 -0.6(8) . . . . ?
C32 N15 C36 C35 -1.6(11) . . . . ?
C31 N13 C25 C26 -104.3(8) . . . . ?
C31 N13 C25 C30 78.8(9) . . . . ?
C31 C32 C33 C34 -178.7(7) . . . . ?
C25 N13 C31 N14 1.7(11) . . . . ?
C25 N13 C31 C32 -179.3(6) . . . . ?
C25 C26 C27 F7 -177.0(7) . . . . ?
C25 C26 C27 C28 1.3(13) . . . . ?
C25 C30 C29 F9 -179.6(7) . . . . ?
C25 C30 C29 C28 1.7(13) . . . . ?
C8 N6 N5 C6 -0.1(7) . . . . ?
C8 N6 N5 B1 -179.1(6) . . . . ?
C20 N12 C24 C23 -1.6(11) . . . . ?
C20 C21 C22 C23 -2.0(12) . . . . ?
C14 C13 C18 F5 -178.3(7) . . . . ?
C14 C13 C18 C17 1.1(13) . . . . ?
C14 C15 C16 F3 179.5(8) . . . . ?
C14 C15 C16 C17 -0.1(14) . . . . ?
C9 N7 B1 N5 117.7(8) . . . . ?
C9 N7 B1 N4 -128.0(8) . . . . ?
C9 C10 C11 N8 0.4(9) . . . . ?
C13 N10 C19 N11 6.6(12) . . . . ?
C13 N10 C19 C20 -172.6(6) . . . . ?
C13 C14 C15 F2 -176.9(7) . . . . ?
C13 C14 C15 C16 1.8(13) . . . . ?
C13 C18 C17 F4 -178.9(8) . . . . ?
C13 C18 C17 C16 0.5(15) . . . . ?
C21 C20 C19 N10 177.8(7) . . . . ?
C21 C20 C19 N11 -1.5(11) . . . . ?
C5 N4 B1 N5 -120.4(8) . . . . ?
C5 N4 B1 N7 125.3(8) . . . . ?
C5 C4 C3 N3 -0.7(8) . . . . ?
C24 N12 C20 C21 2.1(10) . . . . ?
C24 N12 C20 C19 -178.1(6) . . . . ?
C24 C23 C22 C21 2.4(11) . . . . ?
C6 N5 B1 N7 -120.7(8) . . . . ?
C6 N5 B1 N4 124.9(8) . . . . ?
C11 N8 N7 C9 0.5(7) . . . . ?
C11 N8 N7 B1 175.5(6) . . . . ?
C15 C14 C13 N10 -174.9(7) . . . . ?
C15 C14 C13 C18 -2.3(11) . . . . ?
C15 C16 C17 F4 178.3(8) . . . . ?
C15 C16 C17 C18 -1.1(15) . . . . ?
C19 N10 C13 C14 -121.6(8) . . . . ?
C19 N10 C13 C18 66.3(10) . . . . ?
C19 C20 C21 C22 179.9(7) . . . . ?
C3 N3 N4 C5 -2.1(7) . . . . ?
C3 N3 N4 B1 180.0(6) . . . . ?
C36 N15 C32 C31 -179.8(6) . . . . ?
C36 N15 C32 C33 1.9(10) . . . . ?
C26 C25 C30 F10 -179.2(6) . . . . ?
C26 C25 C30 C29 -0.5(11) . . . . ?
C26 C27 C28 F8 -179.6(7) . . . . ?
C26 C27 C28 C29 -0.1(13) . . . . ?
C30 C25 C26 F6 -177.3(7) . . . . ?
C30 C25 C26 C27 -0.9(11) . . . . ?
C27 C28 C29 F9 180.0(8) . . . . ?
C27 C28 C29 C30 -1.3(13) . . . . ?
C33 C32 C31 N13 -179.1(7) . . . . ?
C33 C32 C31 N14 -0.1(11) . . . . ?
C33 C34 C35 C36 1.5(12) . . . . ?
C22 C23 C24 N12 -0.6(11) . . . . ?
C35 C34 C33 C32 -1.2(12) . . . . ?
B1 N5 C6 C7 178.3(7) . . . . ?
B1 N7 C9 C10 -174.4(7) . . . . ?
B1 N4 C5 C4 179.2(7) . . . . ?
