#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:03:52 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573145.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_1573145
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, H2 O, C H4 O, C H O'
_chemical_formula_sum            'C38 H29 B Cl Co F10 Fe N15 O7'
_chemical_formula_weight         1158.80
_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   mixed
_atom_sites_solution_primary     dual
_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                 103.782(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.867(4)
_cell_length_b                   20.702(6)
_cell_length_c                   15.437(4)
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.39
_cell_volume                     4614(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_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  0.1188
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            109592
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.326
_diffrn_reflns_theta_min         2.607
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1015 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.9206.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2332
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         8253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0432
_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)+(0.0395P)²+5.6821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5597
_reflns_number_total             8253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1_4MeOH_2H2O_200K
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_database_code               1573145
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 B1(H1)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C35(H35), C34(H34), C13(H13), C33(H33), C16(H16),
 C36(H36), C3(H3), C11(H11), C8(H8), C9(H9), C10(H10), C5(H5), C6(H6), C4(H4),
 C7(H7)
2.d X=CH2 refined with riding coordinates:
 N14(H14A,H14B), N11(H11A,H11B)
2.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
2.f Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O7(H7A)
;
_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 0.69951(3) 0.49722(2) 0.19827(3) 0.02848(13) Uani 1 1 d . . . . .
Fe1 Fe 0.53319(3) 0.63961(2) -0.02433(3) 0.03246(14) Uani 1 1 d . . . . .
F5 F 0.94509(14) 0.46469(11) 0.31158(15) 0.0484(6) Uani 1 1 d . . . . .
F10 F 0.57644(15) 0.39623(12) 0.34364(16) 0.0540(6) Uani 1 1 d . . . . .
F1 F 0.84375(15) 0.62007(11) 0.08718(16) 0.0538(6) Uani 1 1 d . . . . .
F6 F 0.84330(17) 0.52313(13) 0.43682(15) 0.0635(7) Uani 1 1 d . . . . .
F2 F 0.99284(17) 0.59647(13) 0.02342(17) 0.0668(7) Uani 1 1 d . . . . .
F9 F 0.52700(18) 0.42347(14) 0.49607(18) 0.0748(8) Uani 1 1 d . . . . .
F3 F 1.11920(17) 0.50793(14) 0.10278(19) 0.0769(8) Uani 1 1 d . . . . .
F4 F 1.09385(16) 0.44249(14) 0.24703(19) 0.0757(8) Uani 1 1 d . . . . .
N10 N 0.64647(19) 0.56278(13) 0.25875(18) 0.0302(7) Uani 1 1 d . . . . .
N13 N 0.73588(19) 0.44448(13) 0.30493(18) 0.0302(7) Uani 1 1 d . . . . .
F8 F 0.6339(2) 0.50138(16) 0.61868(18) 0.0923(10) Uani 1 1 d . . . . .
N2 N 0.41202(19) 0.55145(14) -0.15939(19) 0.0308(7) Uani 1 1 d . . . . .
N12 N 0.80770(18) 0.55230(14) 0.23226(19) 0.0315(7) Uani 1 1 d . . . . .
N9 N 0.66326(19) 0.54510(13) 0.09104(19) 0.0310(7) Uani 1 1 d . . . . .
N15 N 0.76324(18) 0.43032(13) 0.15042(18) 0.0296(6) Uani 1 1 d . . . . .
N14 N 0.7988(2) 0.34443(15) 0.3564(2) 0.0424(8) Uani 1 1 d . . . . .
H14A H 0.789320 0.350577 0.409956 0.051 Uiso 1 1 calc R . . . .
H14B H 0.824616 0.308370 0.344193 0.051 Uiso 1 1 calc R . . . .
N3 N 0.4432(2) 0.70809(15) -0.0811(2) 0.0411(8) Uani 1 1 d . . . . .
N6 N 0.5911(2) 0.70698(15) 0.0639(2) 0.0437(8) Uani 1 1 d . . . . .
N8 N 0.4468(2) 0.61980(16) 0.0544(2) 0.0419(8) Uani 1 1 d . . . . .
F7 F 0.7902(2) 0.55310(16) 0.58647(18) 0.0932(10) Uani 1 1 d . . . . .
N1 N 0.6796(2) 0.67331(17) -0.1258(2) 0.0515(9) Uani 1 1 d . . . . .
N7 N 0.4062(2) 0.66823(19) 0.0905(2) 0.0548(10) Uani 1 1 d . . . . .
N11 N 0.8555(2) 0.65393(15) 0.2915(2) 0.0468(9) Uani 1 1 d . . . . .
H11A H 0.911094 0.649750 0.281550 0.056 Uiso 1 1 calc R . . . .
H11B H 0.840696 0.689414 0.316232 0.056 Uiso 1 1 calc R . . . .
N4 N 0.4063(2) 0.74771(16) -0.0284(2) 0.0528(9) Uani 1 1 d . . . . .
N5 N 0.5374(2) 0.74490(17) 0.1034(2) 0.0547(10) Uani 1 1 d . . . . .
C2 C 0.4647(2) 0.58223(17) -0.1082(2) 0.0301(8) Uani 1 1 d . . . . .
C32 C 0.7920(2) 0.38001(17) 0.2054(2) 0.0318(8) Uani 1 1 d . . . . .
C30 C 0.6314(3) 0.43376(18) 0.4043(3) 0.0396(9) Uani 1 1 d . . . . .
C31 C 0.7745(2) 0.38936(17) 0.2945(2) 0.0322(8) Uani 1 1 d . . . . .
C25 C 0.7122(3) 0.45790(17) 0.3871(2) 0.0345(8) Uani 1 1 d . . . . .
C14 C 0.5303(3) 0.61025(19) 0.3196(2) 0.0403(9) Uani 1 1 d . . . . .
H14 H 0.469729 0.608419 0.329636 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7024(2) 0.61340(17) 0.2888(2) 0.0343(8) Uani 1 1 d . . . . .
C15 C 0.5869(3) 0.6616(2) 0.3507(3) 0.0469(10) Uani 1 1 d . . . . .
H15 H 0.566416 0.695335 0.383069 0.056 Uiso 1 1 calc R . . . .
C1 C 0.6210(3) 0.65965(17) -0.0919(3) 0.0375(9) Uani 1 1 d . . . . .
C35 C 0.8216(2) 0.37770(19) 0.0386(2) 0.0383(9) Uani 1 1 d . . . . .
H35 H 0.831795 0.377967 -0.019830 0.046 Uiso 1 1 calc R . . . .
C34 C 0.8495(3) 0.32622(19) 0.0940(3) 0.0439(10) Uani 1 1 d . . . . .
H34 H 0.878145 0.289976 0.074083 0.053 Uiso 1 1 calc R . . . .
C13 C 0.5613(2) 0.56139(18) 0.2739(2) 0.0349(8) Uani 1 1 d . . . . .
H13 H 0.521641 0.525916 0.252612 0.042 Uiso 1 1 calc R . . . .
C33 C 0.8355(3) 0.32748(18) 0.1791(3) 0.0398(9) Uani 1 1 d . . . . .
H33 H 0.855550 0.292582 0.219033 0.048 Uiso 1 1 calc R . . . .
C16 C 0.6744(3) 0.66374(19) 0.3342(3) 0.0452(10) Uani 1 1 d . . . . .
H16 H 0.714355 0.699320 0.353991 0.054 Uiso 1 1 calc R . . . .
C36 C 0.7786(2) 0.42923(18) 0.0686(2) 0.0342(8) Uani 1 1 d . . . . .
H36 H 0.759310 0.464941 0.029973 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6144(2) 0.57941(17) 0.0420(2) 0.0310(8) Uani 1 1 d . . . . .
C18 C 0.7948(2) 0.60733(18) 0.2694(2) 0.0351(8) Uani 1 1 d . . . . .
C20 C 0.9043(2) 0.57620(19) 0.1280(3) 0.0411(9) Uani 1 1 d . . . . .
C3 C 0.4040(3) 0.7248(2) -0.1643(3) 0.0493(11) Uani 1 1 d . . . . .
H3 H 0.416446 0.705276 -0.215917 0.059 Uiso 1 1 calc R . . . .
C19 C 0.8895(2) 0.54296(17) 0.2016(2) 0.0339(8) Uani 1 1 d . . . . .
C21 C 0.9815(3) 0.5640(2) 0.0956(3) 0.0473(10) Uani 1 1 d . . . . .
C22 C 1.0446(3) 0.5190(2) 0.1355(3) 0.0529(11) Uani 1 1 d . . . . .
C24 C 0.9551(2) 0.49773(19) 0.2404(3) 0.0395(9) Uani 1 1 d . . . . .
C11 C 0.4155(3) 0.5649(2) 0.0810(2) 0.0474(10) Uani 1 1 d . . . . .
H11 H 0.433253 0.522905 0.066495 0.057 Uiso 1 1 calc R . . . .
C29 C 0.6054(3) 0.4484(2) 0.4810(3) 0.0524(11) Uani 1 1 d . . . . .
C8 C 0.6778(3) 0.72706(19) 0.0951(3) 0.0515(11) Uani 1 1 d . . . . .
H8 H 0.730377 0.708997 0.079216 0.062 Uiso 1 1 calc R . . . .
C23 C 1.0320(3) 0.4861(2) 0.2076(3) 0.0483(11) Uani 1 1 d . . . . .
C26 C 0.7648(3) 0.4983(2) 0.4507(3) 0.0465(10) Uani 1 1 d . . . . .
C9 C 0.3493(3) 0.6426(3) 0.1375(3) 0.0725(16) Uani 1 1 d . . . . .
H9 H 0.312450 0.666397 0.168796 0.087 Uiso 1 1 calc R . . . .
C10 C 0.3533(3) 0.5777(3) 0.1328(3) 0.0712(16) Uani 1 1 d . . . . .
H10 H 0.320401 0.547163 0.159374 0.085 Uiso 1 1 calc R . . . .
C5 C 0.3451(3) 0.7876(2) -0.0781(4) 0.0601(13) Uani 1 1 d . . . . .
H5 H 0.309712 0.819374 -0.056567 0.072 Uiso 1 1 calc R . . . .
C6 C 0.5905(3) 0.7876(2) 0.1578(3) 0.0694(15) Uani 1 1 d . . . . .
H6 H 0.569349 0.819096 0.193038 0.083 Uiso 1 1 calc R . . . .
C28 C 0.6590(4) 0.4880(2) 0.5431(3) 0.0606(13) Uani 1 1 d . . . . .
C4 C 0.3421(3) 0.7751(2) -0.1649(4) 0.0624(14) Uani 1 1 d . . . . .
H4 H 0.305189 0.796341 -0.215657 0.075 Uiso 1 1 calc R . . . .
C27 C 0.7382(4) 0.5136(2) 0.5272(3) 0.0598(12) Uani 1 1 d . . . . .
C7 C 0.6807(3) 0.7780(2) 0.1539(3) 0.0704(15) Uani 1 1 d . . . . .
H7 H 0.733746 0.801218 0.184863 0.084 Uiso 1 1 calc R . . . .
B1 B 0.4326(3) 0.7371(3) 0.0733(4) 0.0634(16) Uani 1 1 d . . . . .
H1 H 0.400235 0.768782 0.104204 0.076 Uiso 1 1 calc R . . . .
Cl1 Cl 1.11304(7) 0.62706(5) 0.36819(7) 0.0483(3) Uani 1 1 d . . . . .
O3 O 1.1547(2) 0.66123(16) 0.44758(19) 0.0654(9) Uani 1 1 d . . . . .
O1 O 1.0564(2) 0.67055(18) 0.3063(2) 0.0750(10) Uani 1 1 d . . . . .
O2 O 1.1832(2) 0.60283(19) 0.3282(3) 0.0861(11) Uani 1 1 d . . . . .
O4 O 1.0568(2) 0.57660(16) 0.3886(2) 0.0821(11) Uani 1 1 d . . . . .
O5 O 1.1189(2) 0.71797(16) 0.1463(2) 0.0626(8) Uani 1 1 d . . . . .
H5A H 1.109547 0.692997 0.188611 0.094 Uiso 1 1 d G . . . .
H5B H 1.063671 0.726719 0.114411 0.094 Uiso 1 1 d G . . . .
O6 O 0.9523(3) 0.7439(2) 0.5457(3) 0.1196(17) Uani 1 1 d . . . . .
H6A H 0.920440 0.757938 0.496972 0.179 Uiso 1 1 calc GR . . . .
C37 C 0.9305(6) 0.6788(4) 0.5554(6) 0.138(3) Uani 1 1 d . . . . .
H37A H 0.864428 0.671794 0.529380 0.206 Uiso 1 1 calc GR . . . .
H37B H 0.944994 0.667565 0.618831 0.206 Uiso 1 1 calc GR . . . .
H37C H 0.967026 0.651586 0.524572 0.206 Uiso 1 1 calc GR . . . .
O7 O 0.8456(2) 0.77635(15) 0.3781(2) 0.0650(9) Uani 1 1 d . . . . .
H7A H 0.793000 0.792598 0.374164 0.098 Uiso 1 1 calc GR . . . .
C38 C 0.8952(5) 0.8152(3) 0.3405(5) 0.118(2) 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'
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
N10 Co1 N13 92.80(12) . . ?
N10 Co1 N12 82.13(12) . . ?
N10 Co1 N15 173.38(12) . . ?
N2 Co1 N10 95.70(12) 3_665 . ?
N2 Co1 N13 90.88(12) 3_665 . ?
N2 Co1 N12 175.47(12) 3_665 . ?
N2 Co1 N15 88.26(12) 3_665 . ?
N12 Co1 N13 93.19(12) . . ?
N9 Co1 N10 89.47(12) . . ?
N9 Co1 N13 177.34(12) . . ?
N9 Co1 N2 87.51(12) . 3_665 ?
N9 Co1 N12 88.50(12) . . ?
N9 Co1 N15 96.02(12) . . ?
N15 Co1 N13 81.81(12) . . ?
N15 Co1 N12 94.28(12) . . ?
N3 Fe1 N8 87.30(13) . . ?
N6 Fe1 N3 86.47(13) . . ?
N6 Fe1 N8 87.91(14) . . ?
C2 Fe1 N3 87.13(13) . . ?
C2 Fe1 N6 172.65(14) . . ?
C2 Fe1 N8 88.17(14) . . ?
C2 Fe1 C1 95.22(15) . . ?
C1 Fe1 N3 94.59(14) . . ?
C1 Fe1 N6 88.91(15) . . ?
C1 Fe1 N8 176.19(14) . . ?
C12 Fe1 N3 172.88(14) . . ?
C12 Fe1 N6 88.56(14) . . ?
C12 Fe1 N8 87.43(14) . . ?
C12 Fe1 C2 97.47(14) . . ?
C12 Fe1 C1 90.40(15) . . ?
C17 N10 Co1 115.2(2) . . ?
C13 N10 Co1 125.7(2) . . ?
C13 N10 C17 119.1(3) . . ?
C31 N13 Co1 115.4(2) . . ?
C31 N13 C25 119.4(3) . . ?
C25 N13 Co1 124.6(2) . . ?
C2 N2 Co1 153.8(3) . 3_665 ?
C18 N12 Co1 115.5(2) . . ?
C18 N12 C19 119.4(3) . . ?
C19 N12 Co1 123.4(2) . . ?
C12 N9 Co1 153.6(3) . . ?
C32 N15 Co1 115.3(2) . . ?
C36 N15 Co1 125.9(2) . . ?
C36 N15 C32 118.8(3) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N4 N3 Fe1 119.2(2) . . ?
C3 N3 Fe1 134.7(3) . . ?
C3 N3 N4 106.0(3) . . ?
N5 N6 Fe1 120.3(2) . . ?
C8 N6 Fe1 133.5(3) . . ?
C8 N6 N5 106.2(3) . . ?
N7 N8 Fe1 120.6(3) . . ?
C11 N8 Fe1 133.0(3) . . ?
C11 N8 N7 106.4(3) . . ?
N8 N7 B1 117.5(4) . . ?
C9 N7 N8 109.2(4) . . ?
C9 N7 B1 133.3(4) . . ?
H11A N11 H11B 120.0 . . ?
C18 N11 H11A 120.0 . . ?
C18 N11 H11B 120.0 . . ?
N3 N4 B1 118.9(3) . . ?
C5 N4 N3 110.3(4) . . ?
C5 N4 B1 130.5(4) . . ?
N6 N5 B1 117.8(3) . . ?
C6 N5 N6 109.8(3) . . ?
C6 N5 B1 132.0(4) . . ?
N2 C2 Fe1 170.9(3) . . ?
N15 C32 C31 112.7(3) . . ?
N15 C32 C33 121.8(3) . . ?
C33 C32 C31 125.4(3) . . ?
F10 C30 C25 119.3(3) . . ?
F10 C30 C29 119.0(4) . . ?
C29 C30 C25 121.7(4) . . ?
N13 C31 N14 125.4(3) . . ?
N13 C31 C32 114.3(3) . . ?
N14 C31 C32 120.3(3) . . ?
C30 C25 N13 120.8(3) . . ?
C26 C25 N13 122.2(3) . . ?
C26 C25 C30 116.9(3) . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
N10 C17 C16 121.8(3) . . ?
N10 C17 C18 112.9(3) . . ?
C16 C17 C18 125.2(3) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
N1 C1 Fe1 174.0(3) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.3(4) . . ?
C33 C34 H34 120.3 . . ?
N10 C13 C14 121.3(3) . . ?
N10 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N15 C36 C35 121.8(3) . . ?
N15 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
N9 C12 Fe1 172.8(3) . . ?
N12 C18 N11 126.2(3) . . ?
N12 C18 C17 113.7(3) . . ?
N11 C18 C17 120.0(3) . . ?
F1 C20 C19 120.3(3) . . ?
F1 C20 C21 118.8(4) . . ?
C21 C20 C19 120.9(4) . . ?
N3 C3 H3 125.0 . . ?
N3 C3 C4 109.9(4) . . ?
C4 C3 H3 125.0 . . ?
C20 C19 N12 121.4(3) . . ?
C24 C19 N12 121.3(3) . . ?
C24 C19 C20 117.2(3) . . ?
F2 C21 C20 119.2(4) . . ?
F2 C21 C22 120.5(4) . . ?
C22 C21 C20 120.3(4) . . ?
F3 C22 C21 119.3(4) . . ?
F3 C22 C23 120.7(4) . . ?
C23 C22 C21 120.0(4) . . ?
F5 C24 C19 120.0(3) . . ?
F5 C24 C23 118.6(3) . . ?
C23 C24 C19 121.4(4) . . ?
N8 C11 H11 124.9 . . ?
N8 C11 C10 110.2(5) . . ?
C10 C11 H11 124.9 . . ?
F9 C29 C30 120.1(4) . . ?
F9 C29 C28 119.6(4) . . ?
C30 C29 C28 120.2(4) . . ?
N6 C8 H8 124.7 . . ?
N6 C8 C7 110.6(4) . . ?
C7 C8 H8 124.7 . . ?
F4 C23 C22 120.1(4) . . ?
F4 C23 C24 119.7(4) . . ?
C22 C23 C24 120.2(4) . . ?
F6 C26 C25 119.1(3) . . ?
F6 C26 C27 119.4(4) . . ?
C27 C26 C25 121.5(4) . . ?
N7 C9 H9 125.6 . . ?
N7 C9 C10 108.8(5) . . ?
C10 C9 H9 125.6 . . ?
C11 C10 H10 127.3 . . ?
C9 C10 C11 105.4(5) . . ?
C9 C10 H10 127.3 . . ?
N4 C5 H5 126.0 . . ?
N4 C5 C4 108.0(4) . . ?
C4 C5 H5 126.0 . . ?
N5 C6 H6 125.8 . . ?
N5 C6 C7 108.3(4) . . ?
C7 C6 H6 125.8 . . ?
F8 C28 C29 120.0(5) . . ?
F8 C28 C27 120.6(5) . . ?
C29 C28 C27 119.5(4) . . ?
C3 C4 H4 127.1 . . ?
C5 C4 C3 105.7(4) . . ?
C5 C4 H4 127.1 . . ?
F7 C27 C26 119.8(5) . . ?
F7 C27 C28 120.0(4) . . ?
C28 C27 C26 120.2(4) . . ?
C8 C7 H7 127.4 . . ?
C6 C7 C8 105.1(4) . . ?
C6 C7 H7 127.4 . . ?
N7 B1 N4 107.4(4) . . ?
N7 B1 N5 109.6(4) . . ?
N7 B1 H1 111.0 . . ?
N4 B1 H1 111.0 . . ?
N5 B1 N4 106.8(4) . . ?
N5 B1 H1 111.0 . . ?
O3 Cl1 O1 109.1(2) . . ?
O3 Cl1 O2 109.6(2) . . ?
O2 Cl1 O1 107.9(2) . . ?
O4 Cl1 O3 109.5(2) . . ?
O4 Cl1 O1 109.1(2) . . ?
O4 Cl1 O2 111.6(2) . . ?
H5A O5 H5B 104.5 . . ?
C37 O6 H6A 109.5 . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O7 H7A 109.5 . . ?
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 N10 1.920(3) . ?
Co1 N13 1.942(3) . ?
Co1 N2 1.911(3) 3_665 ?
Co1 N12 1.939(3) . ?
Co1 N9 1.894(3) . ?
Co1 N15 1.922(3) . ?
Fe1 N3 2.002(3) . ?
Fe1 N6 1.996(3) . ?
Fe1 N8 2.010(3) . ?
Fe1 C2 1.869(4) . ?
Fe1 C1 1.901(4) . ?
Fe1 C12 1.863(4) . ?
F5 C24 1.333(4) . ?
F10 C30 1.336(4) . ?
F1 C20 1.328(4) . ?
F6 C26 1.338(5) . ?
F2 C21 1.346(5) . ?
F9 C29 1.344(5) . ?
F3 C22 1.343(4) . ?
F4 C23 1.328(4) . ?
N10 C17 1.349(4) . ?
N10 C13 1.342(4) . ?
N13 C31 1.304(4) . ?
N13 C25 1.422(4) . ?
F8 C28 1.337(5) . ?
N2 C2 1.162(4) . ?
N12 C18 1.310(4) . ?
N12 C19 1.420(4) . ?
N9 C12 1.159(4) . ?
N15 C32 1.347(4) . ?
N15 C36 1.336(4) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.321(4) . ?
N3 N4 1.360(4) . ?
N3 C3 1.323(5) . ?
N6 N5 1.363(4) . ?
N6 C8 1.331(5) . ?
N8 N7 1.357(4) . ?
N8 C11 1.330(5) . ?
F7 C27 1.329(5) . ?
N1 C1 1.153(5) . ?
N7 C9 1.347(6) . ?
N7 B1 1.519(7) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C18 1.309(4) . ?
N4 C5 1.330(5) . ?
N4 B1 1.540(7) . ?
N5 C6 1.339(5) . ?
N5 B1 1.524(6) . ?
C32 C31 1.473(5) . ?
C32 C33 1.374(5) . ?
C30 C25 1.383(5) . ?
C30 C29 1.364(6) . ?
C25 C26 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(5) . ?
C14 C13 1.374(5) . ?
C17 C16 1.375(5) . ?
C17 C18 1.480(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.367(5) . ?
C35 C36 1.379(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.379(5) . ?
C13 H13 0.9500 . ?
C33 H33 0.9500 . ?
C16 H16 0.9500 . ?
C36 H36 0.9500 . ?
C20 C19 1.390(5) . ?
C20 C21 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C19 C24 1.381(5) . ?
C21 C22 1.360(6) . ?
C22 C23 1.357(6) . ?
C24 C23 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(6) . ?
C29 C28 1.365(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(6) . ?
C26 C27 1.369(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.348(7) . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.355(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(7) . ?
C28 C27 1.366(7) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
B1 H1 1.0000 . ?
Cl1 O3 1.423(3) . ?
Cl1 O1 1.431(3) . ?
Cl1 O2 1.423(3) . ?
Cl1 O4 1.420(3) . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8699 . ?
O6 H6A 0.8400 . ?
O6 C37 1.401(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C38 1.316(7) . ?
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 N10 C17 C16 -179.3(3) . . . . ?
Co1 N10 C17 C18 -0.6(4) . . . . ?
Co1 N10 C13 C14 178.6(3) . . . . ?
Co1 N13 C31 N14 -175.4(3) . . . . ?
Co1 N13 C31 C32 5.9(4) . . . . ?
Co1 N13 C25 C30 89.7(4) . . . . ?
Co1 N13 C25 C26 -86.3(4) . . . . ?
Co1 N12 C18 N11 -174.6(3) . . . . ?
Co1 N12 C18 C17 7.4(4) . . . . ?
Co1 N12 C19 C20 95.3(4) . . . . ?
Co1 N12 C19 C24 -80.9(4) . . . . ?
Co1 N15 C32 C31 -4.4(4) . . . . ?
Co1 N15 C32 C33 177.5(3) . . . . ?
Co1 N15 C36 C35 -177.2(3) . . . . ?
Fe1 N3 N4 C5 -177.0(3) . . . . ?
Fe1 N3 N4 B1 -2.0(5) . . . . ?
Fe1 N3 C3 C4 176.9(3) . . . . ?
Fe1 N6 N5 C6 -178.2(3) . . . . ?
Fe1 N6 N5 B1 -4.1(5) . . . . ?
Fe1 N6 C8 C7 177.5(3) . . . . ?
Fe1 N8 N7 C9 177.7(3) . . . . ?
Fe1 N8 N7 B1 -3.3(4) . . . . ?
Fe1 N8 C11 C10 -177.4(3) . . . . ?
F5 C24 C23 F4 0.1(6) . . . . ?
F5 C24 C23 C22 -179.7(4) . . . . ?
F10 C30 C25 N13 1.5(5) . . . . ?
F10 C30 C25 C26 177.8(3) . . . . ?
F10 C30 C29 F9 2.2(6) . . . . ?
F10 C30 C29 C28 -178.3(4) . . . . ?
F1 C20 C19 N12 3.3(5) . . . . ?
F1 C20 C19 C24 179.6(3) . . . . ?
F1 C20 C21 F2 -0.4(6) . . . . ?
F1 C20 C21 C22 -179.6(4) . . . . ?
F6 C26 C27 F7 0.4(6) . . . . ?
F6 C26 C27 C28 -179.1(4) . . . . ?
F2 C21 C22 F3 0.8(6) . . . . ?
F2 C21 C22 C23 -179.3(4) . . . . ?
F9 C29 C28 F8 0.5(6) . . . . ?
F9 C29 C28 C27 -179.5(4) . . . . ?
F3 C22 C23 F4 0.4(6) . . . . ?
F3 C22 C23 C24 -179.8(4) . . . . ?
N10 Co1 N9 C12 -33.1(6) . . . . ?
N10 C17 C16 C15 1.1(6) . . . . ?
N10 C17 C18 N12 -4.4(5) . . . . ?
N10 C17 C18 N11 177.4(3) . . . . ?
N13 C25 C26 F6 -3.5(6) . . . . ?
N13 C25 C26 C27 176.3(4) . . . . ?
F8 C28 C27 F7 -1.2(7) . . . . ?
F8 C28 C27 C26 178.3(4) . . . . ?
N2 Co1 N9 C12 62.6(6) 3_665 . . . ?
N12 Co1 N9 C12 -115.3(6) . . . . ?
N12 C19 C24 F5 -4.2(5) . . . . ?
N12 C19 C24 C23 176.3(3) . . . . ?
N15 Co1 N9 C12 150.6(6) . . . . ?
N15 C32 C31 N13 -1.0(4) . . . . ?
N15 C32 C31 N14 -179.8(3) . . . . ?
N15 C32 C33 C34 -0.4(5) . . . . ?
N3 N4 C5 C4 -0.8(5) . . . . ?
N3 N4 B1 N7 -57.6(5) . . . . ?
N3 N4 B1 N5 59.8(5) . . . . ?
N3 C3 C4 C5 -0.5(5) . . . . ?
N6 N5 C6 C7 0.3(6) . . . . ?
N6 N5 B1 N7 60.2(5) . . . . ?
N6 N5 B1 N4 -55.9(5) . . . . ?
N6 C8 C7 C6 0.6(6) . . . . ?
N8 N7 C9 C10 0.5(5) . . . . ?
N8 N7 B1 N4 60.2(4) . . . . ?
N8 N7 B1 N5 -55.5(5) . . . . ?
N8 C11 C10 C9 -0.8(5) . . . . ?
N7 N8 C11 C10 1.1(4) . . . . ?
N7 C9 C10 C11 0.2(5) . . . . ?
N4 N3 C3 C4 0.0(4) . . . . ?
N4 C5 C4 C3 0.8(5) . . . . ?
N5 N6 C8 C7 -0.5(5) . . . . ?
N5 C6 C7 C8 -0.6(6) . . . . ?
C32 N15 C36 C35 1.0(5) . . . . ?
C30 C25 C26 F6 -179.7(3) . . . . ?
C30 C25 C26 C27 0.1(6) . . . . ?
C30 C29 C28 F8 -179.0(4) . . . . ?
C30 C29 C28 C27 1.0(7) . . . . ?
C31 N13 C25 C30 -81.1(4) . . . . ?
C31 N13 C25 C26 102.9(4) . . . . ?
C31 C32 C33 C34 -178.2(3) . . . . ?
C25 N13 C31 N14 -3.8(5) . . . . ?
C25 N13 C31 C32 177.5(3) . . . . ?
C25 C30 C29 F9 -179.2(3) . . . . ?
C25 C30 C29 C28 0.3(6) . . . . ?
C25 C26 C27 F7 -179.4(4) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C17 N10 C13 C14 -0.3(5) . . . . ?
C15 C14 C13 N10 -0.1(6) . . . . ?
C35 C34 C33 C32 1.4(6) . . . . ?
C34 C35 C36 N15 0.0(5) . . . . ?
C13 N10 C17 C16 -0.3(5) . . . . ?
C13 N10 C17 C18 178.4(3) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C33 C32 C31 N13 177.0(3) . . . . ?
C33 C32 C31 N14 -1.8(5) . . . . ?
C16 C17 C18 N12 174.2(4) . . . . ?
C16 C17 C18 N11 -4.0(6) . . . . ?
C36 N15 C32 C31 177.2(3) . . . . ?
C36 N15 C32 C33 -0.8(5) . . . . ?
C36 C35 C34 C33 -1.2(6) . . . . ?
C18 N12 C19 C20 -69.5(5) . . . . ?
C18 N12 C19 C24 114.3(4) . . . . ?
C18 C17 C16 C15 -177.4(4) . . . . ?
C20 C19 C24 F5 179.4(3) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
C20 C21 C22 F3 180.0(4) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C3 N3 N4 C5 0.5(4) . . . . ?
C3 N3 N4 B1 175.5(4) . . . . ?
C19 N12 C18 N11 -8.6(6) . . . . ?
C19 N12 C18 C17 173.4(3) . . . . ?
C19 C20 C21 F2 179.1(3) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C19 C24 C23 F4 179.6(3) . . . . ?
C19 C24 C23 C22 -0.2(6) . . . . ?
C21 C20 C19 N12 -176.2(3) . . . . ?
C21 C20 C19 C24 0.2(5) . . . . ?
C21 C22 C23 F4 -179.5(4) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C11 N8 N7 C9 -1.0(4) . . . . ?
C11 N8 N7 B1 177.9(3) . . . . ?
C29 C30 C25 N13 -177.0(3) . . . . ?
C29 C30 C25 C26 -0.8(6) . . . . ?
C29 C28 C27 F7 178.8(4) . . . . ?
C29 C28 C27 C26 -1.7(7) . . . . ?
C8 N6 N5 C6 0.1(5) . . . . ?
C8 N6 N5 B1 174.3(4) . . . . ?
C9 N7 B1 N4 -121.2(5) . . . . ?
C9 N7 B1 N5 123.1(5) . . . . ?
C5 N4 B1 N7 116.2(5) . . . . ?
C5 N4 B1 N5 -126.4(4) . . . . ?
C6 N5 B1 N7 -127.3(5) . . . . ?
C6 N5 B1 N4 116.7(5) . . . . ?
B1 N7 C9 C10 -178.2(4) . . . . ?
B1 N4 C5 C4 -175.1(5) . . . . ?
B1 N5 C6 C7 -172.7(5) . . . . ?
