#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:03:52 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573144.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_1573144
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'
_chemical_formula_sum            'C36 H24 B Cl Co F10 Fe N15 O5'
_chemical_formula_weight         1097.74
_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             2023-12-18
_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                 107.506(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.555(3)
_cell_length_b                   22.133(4)
_cell_length_c                   14.590(3)
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.35
_cell_volume                     4482.4(15)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      168.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1064
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66249
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.066
_diffrn_reflns_theta_max         25.066
_diffrn_reflns_theta_min         2.352
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.9246.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2200
_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         0.567
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0583
_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)+(0.0631P)²+8.2844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5676
_reflns_number_total             7934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1_2H2O_168K_1H
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_original_cell_volume        4482.4(17)
_cod_database_code               1573144
_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 O(H,H) groups
2. Others
 Fixed Sof: O5A(0.75) H5AA(0.75) H5AB(0.75) F2B(0.5) F5B(0.5) F3A(0.5)
 F5A(0.5) F4B(0.5) C22A(0.5) C24A(0.5) F4A(0.5) C23B(0.5) O5B(0.25) H5BA(0.25)
 H5BB(0.25) C23A(0.5) F2A(0.5) F3B(0.5) C22B(0.5) C24B(0.5)
3.a Free rotating group:
 O5A(H5AA,H5AB), O5B(H5BA,H5BB)
3.b Ternary CH refined with riding coordinates:
 B1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C15(H15), C16(H16), C13(H13), C10(H10), C36(H36), C14(H14),
 C7(H7), C9(H9), C8(H8), C4(H4), C35(H35), C6(H6), C5(H5), C33(H33), C34(H34)
3.d X=CH2 refined with riding coordinates:
 N11(H11A,H11B), N14(H14A,H14B)
;
_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 0.28508(4) 0.52286(3) 0.28204(4) 0.03466(18) Uani 1 1 d . . . . .
Fe1 Fe 0.49239(5) 0.63367(3) 0.55881(4) 0.03684(19) Uani 1 1 d . . . . .
Cl1 Cl -0.01354(13) 0.72842(8) 0.40711(13) 0.0781(5) Uani 1 1 d . . . . .
N12 N 0.1821(3) 0.58856(18) 0.2640(3) 0.0425(9) Uani 1 1 d . . . . .
O5A O 0.1668(3) 0.81089(19) 0.1689(3) 0.0375(9) Uani 0.75 1 d . . P A 1
H5AA H 0.221439 0.829112 0.175856 0.056 Uiso 0.75 1 d G . P A 1
H5AB H 0.141503 0.807295 0.106957 0.056 Uiso 0.75 1 d G . P A 1
F6 F 0.1392(3) 0.57541(17) 0.0263(3) 0.0905(12) Uani 1 1 d . . . . .
N15 N 0.2039(3) 0.45538(18) 0.3146(3) 0.0468(10) Uani 1 1 d . . . . .
N2 N 0.5987(3) 0.53266(17) 0.6896(3) 0.0410(9) Uani 1 1 d . . . . .
F10 F 0.3676(3) 0.41905(19) 0.0980(3) 0.0869(12) Uani 1 1 d . . . . .
N3 N 0.5952(3) 0.68762(17) 0.6360(3) 0.0432(9) Uani 1 1 d . . . . .
N9 N 0.3456(3) 0.55444(17) 0.4169(3) 0.0395(9) Uani 1 1 d . . . . .
N8 N 0.5715(3) 0.62063(17) 0.4708(3) 0.0405(9) Uani 1 1 d . . . . .
N10 N 0.3448(3) 0.59209(17) 0.2274(3) 0.0385(9) Uani 1 1 d . . . . .
N4 N 0.6383(3) 0.72747(19) 0.5908(3) 0.0516(11) Uani 1 1 d . . . . .
N6 N 0.4361(3) 0.70490(17) 0.4800(3) 0.0433(9) Uani 1 1 d . . . . .
N13 N 0.2258(3) 0.48263(18) 0.1499(3) 0.0441(9) Uani 1 1 d . . . . .
N7 N 0.6162(3) 0.66783(18) 0.4427(3) 0.0494(10) Uani 1 1 d . . . . .
N11 N 0.1525(3) 0.69189(19) 0.2349(3) 0.0500(10) Uani 1 1 d . . . . .
H11A H 0.098227 0.690429 0.249655 0.060 Uiso 1 1 calc R . . . .
H11B H 0.172376 0.726345 0.217422 0.060 Uiso 1 1 calc R . . . .
N1 N 0.3547(3) 0.6498(2) 0.6801(3) 0.0529(11) Uani 1 1 d . . . . .
F9 F 0.4283(3) 0.4535(3) -0.0506(3) 0.1185(17) Uani 1 1 d . . . . .
C12 C 0.3985(3) 0.5828(2) 0.4757(3) 0.0355(10) Uani 1 1 d . . . . .
C17 C 0.2960(3) 0.6452(2) 0.2146(3) 0.0377(10) Uani 1 1 d . . . . .
C18 C 0.2044(3) 0.6422(2) 0.2390(3) 0.0402(11) Uani 1 1 d . . . . .
N5 N 0.4941(3) 0.74383(18) 0.4517(3) 0.0539(11) Uani 1 1 d . . . . .
C3 C 0.6454(4) 0.6892(2) 0.7297(4) 0.0477(12) Uani 1 1 d . . . . .
H3 H 0.631006 0.666041 0.778459 0.057 Uiso 1 1 calc R . . . .
C2 C 0.5533(3) 0.5690(2) 0.6381(3) 0.0374(10) Uani 1 1 d . . . . .
C11 C 0.5908(3) 0.5714(2) 0.4265(3) 0.0424(11) Uani 1 1 d . . . . .
H11 H 0.568054 0.531808 0.432625 0.051 Uiso 1 1 calc R . . . .
C1 C 0.4089(3) 0.6442(2) 0.6373(3) 0.0406(11) Uani 1 1 d . . . . .
F1 F 0.1768(3) 0.5923(3) 0.4541(3) 0.129(2) Uani 1 1 d . . . . .
O3 O -0.0181(3) 0.7303(2) 0.3084(3) 0.0858(14) Uani 1 1 d . . . . .
C15 C 0.4180(4) 0.6930(2) 0.1622(4) 0.0498(12) Uani 1 1 d . . . . .
H15 H 0.443419 0.727745 0.140257 0.060 Uiso 1 1 calc R . . . .
C16 C 0.3312(3) 0.6963(2) 0.1831(3) 0.0431(11) Uani 1 1 d . . . . .
H16 H 0.296623 0.733324 0.175796 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4277(3) 0.5894(2) 0.2062(3) 0.0455(12) Uani 1 1 d . . . . .
H13 H 0.461412 0.552104 0.213683 0.055 Uiso 1 1 calc R . . . .
N14 N 0.1308(4) 0.4017(2) 0.0720(4) 0.0705(14) Uani 1 1 d . . . . .
H14A H 0.141893 0.409254 0.017092 0.085 Uiso 1 1 calc R . . . .
H14B H 0.093826 0.371076 0.076616 0.085 Uiso 1 1 calc R . . . .
F7 F 0.1980(5) 0.6070(2) -0.1245(3) 0.134(2) Uani 1 1 d . . . . .
C10 C 0.6491(4) 0.5868(3) 0.3704(4) 0.0530(13) Uani 1 1 d . . . . .
H10 H 0.674008 0.560620 0.332063 0.064 Uiso 1 1 calc R . . . .
C36 C 0.1979(4) 0.4425(3) 0.4024(4) 0.0572(15) Uani 1 1 d . . . . .
H36 H 0.234797 0.465421 0.455834 0.069 Uiso 1 1 calc R . . . .
F8 F 0.3450(5) 0.5470(3) -0.1618(3) 0.151(2) Uani 1 1 d . . . . .
C25 C 0.2526(4) 0.4965(2) 0.0671(4) 0.0494(12) Uani 1 1 d . . . . .
C32 C 0.1510(4) 0.4217(2) 0.2393(4) 0.0516(13) Uani 1 1 d . . . . .
C14 C 0.4665(4) 0.6396(2) 0.1734(3) 0.0485(12) Uani 1 1 d . . . . .
H14 H 0.525881 0.636546 0.159130 0.058 Uiso 1 1 calc R . . . .
C7 C 0.3467(5) 0.7790(3) 0.3943(4) 0.0657(17) Uani 1 1 d . . . . .
H7 H 0.292771 0.803426 0.362964 0.079 Uiso 1 1 calc R . . . .
C9 C 0.6632(4) 0.6479(3) 0.3820(4) 0.0565(14) Uani 1 1 d . . . . .
H9 H 0.700016 0.672117 0.352178 0.068 Uiso 1 1 calc R . . . .
C8 C 0.3464(4) 0.7254(2) 0.4453(3) 0.0530(13) Uani 1 1 d . . . . .
H8 H 0.290823 0.706589 0.453809 0.064 Uiso 1 1 calc R . . . .
C19 C 0.0964(4) 0.5806(3) 0.2896(5) 0.0632(16) Uani 1 1 d . . . . .
F2B F -0.0146(14) 0.5504(7) 0.4624(15) 0.169(9) Uani 0.5 1 d . . P B 2
C31 C 0.1699(4) 0.4362(2) 0.1478(4) 0.0500(13) Uani 1 1 d . . . . .
C4 C 0.7214(4) 0.7298(3) 0.7450(4) 0.0607(15) Uani 1 1 d . . . . .
H4 H 0.768071 0.739575 0.804342 0.073 Uiso 1 1 calc R . . . .
C35 C 0.1393(5) 0.3965(3) 0.4173(5) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.138116 0.387551 0.480632 0.089 Uiso 1 1 calc R . . . .
C30 C 0.3258(4) 0.4669(3) 0.0452(4) 0.0628(15) Uani 1 1 d . . . . .
C6 C 0.4403(6) 0.7887(3) 0.3991(4) 0.0675(17) Uani 1 1 d . . . . .
H6 H 0.463816 0.821427 0.370451 0.081 Uiso 1 1 calc R . . . .
C5 C 0.7144(4) 0.7525(3) 0.6565(5) 0.0615(15) Uani 1 1 d . . . . .
H5 H 0.756724 0.781589 0.643106 0.074 Uiso 1 1 calc R . . . .
C26 C 0.2110(5) 0.5448(3) 0.0089(4) 0.0642(16) Uani 1 1 d . . . . .
O4 O -0.0912(4) 0.6921(3) 0.4146(6) 0.152(3) Uani 1 1 d . . . . .
O1 O 0.0747(4) 0.7025(3) 0.4611(4) 0.135(2) Uani 1 1 d . . . . .
C33 C 0.0886(5) 0.3769(3) 0.2491(5) 0.0771(19) Uani 1 1 d . . . . .
H33 H 0.050184 0.355211 0.194879 0.093 Uiso 1 1 calc R . . . .
C20 C 0.0975(5) 0.5788(3) 0.3867(6) 0.076(2) Uani 1 1 d . . . . .
O2 O -0.0254(6) 0.7857(3) 0.4422(5) 0.155(3) Uani 1 1 d . . . . .
C29 C 0.3579(5) 0.4838(4) -0.0314(5) 0.079(2) Uani 1 1 d . . . . .
F5B F 0.0131(5) 0.5436(5) 0.1475(6) 0.086(2) Uani 0.5 1 d . . P B 2
B1 B 0.6025(5) 0.7318(3) 0.4809(5) 0.0565(16) Uani 1 1 d . . . . .
H1 H 0.637671 0.763558 0.456028 0.068 Uiso 1 1 calc R . . . .
C34 C 0.0840(6) 0.3645(3) 0.3422(6) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.042313 0.333799 0.352095 0.106 Uiso 1 1 calc R . . . .
C28 C 0.3151(6) 0.5322(4) -0.0864(5) 0.088(3) Uani 1 1 d . . . . .
F3A F -0.1756(11) 0.5558(7) 0.3130(16) 0.193(8) Uani 0.5 1 d . . P B 1
F5A F 0.0066(5) 0.6015(6) 0.1105(7) 0.102(3) Uani 0.5 1 d . . P B 1
C27 C 0.2415(6) 0.5620(3) -0.0678(4) 0.082(2) Uani 1 1 d . . . . .
C21 C 0.0151(8) 0.5673(4) 0.4098(11) 0.118(4) Uani 1 1 d . . . . .
F4B F -0.1430(6) 0.5246(7) 0.2060(9) 0.155(6) Uani 0.5 1 d . . P B 2
C22A C -0.0891(16) 0.5650(12) 0.303(3) 0.109(11) Uani 0.5 1 d . . P B 1
C24A C 0.0055(10) 0.5882(8) 0.1991(14) 0.072(4) Uani 0.5 1 d . . P B 1
F4A F -0.1653(6) 0.5879(7) 0.1308(10) 0.150(5) Uani 0.5 1 d . . P B 1
C23B C -0.0602(14) 0.5401(9) 0.2749(17) 0.082(5) Uani 0.5 1 d . . P B 2
O5B O -0.1016(10) 0.6724(6) 0.1143(10) 0.047(3) Uani 0.25 1 d . . P C 2
H5BA H -0.085776 0.705938 0.091782 0.071 Uiso 0.25 1 d G . P C 2
H5BB H -0.080433 0.676618 0.176385 0.071 Uiso 0.25 1 d G . P C 2
C23A C -0.0818(13) 0.5770(11) 0.216(2) 0.117(8) Uani 0.5 1 d . . P B 1
F2A F 0.0338(7) 0.5759(6) 0.5185(6) 0.078(3) Uani 0.5 1 d . . P B 1
F3B F -0.1308(7) 0.5353(5) 0.3952(8) 0.097(3) Uani 0.5 1 d . . P B 2
C22B C -0.0515(13) 0.5505(9) 0.3602(12) 0.058(5) Uani 0.5 1 d . . P B 2
C24B C 0.0169(9) 0.5545(7) 0.2407(9) 0.059(3) Uani 0.5 1 d . . P B 2
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
N12 Co1 N13 95.86(15) . . ?
N15 Co1 N12 95.53(16) . . ?
N15 Co1 N13 78.06(16) . . ?
N2 Co1 N12 171.42(16) 3_666 . ?
N2 Co1 N15 90.87(16) 3_666 . ?
N2 Co1 N10 96.16(15) 3_666 . ?
N2 Co1 N13 91.04(15) 3_666 . ?
N9 Co1 N12 88.13(15) . . ?
N9 Co1 N15 98.01(16) . . ?
N9 Co1 N2 85.31(15) . 3_666 ?
N9 Co1 N10 90.49(15) . . ?
N9 Co1 N13 174.62(15) . . ?
N10 Co1 N12 78.34(15) . . ?
N10 Co1 N15 169.39(16) . . ?
N10 Co1 N13 93.84(15) . . ?
N3 Fe1 N8 88.26(16) . . ?
N6 Fe1 N3 87.70(16) . . ?
N6 Fe1 N8 87.66(16) . . ?
C12 Fe1 N3 174.94(17) . . ?
C12 Fe1 N8 86.94(17) . . ?
C12 Fe1 N6 90.50(17) . . ?
C12 Fe1 C1 89.42(19) . . ?
C2 Fe1 N3 88.46(18) . . ?
C2 Fe1 N8 91.68(17) . . ?
C2 Fe1 N6 176.12(19) . . ?
C2 Fe1 C12 93.28(19) . . ?
C2 Fe1 C1 89.50(19) . . ?
C1 Fe1 N3 95.34(18) . . ?
C1 Fe1 N8 176.23(18) . . ?
C1 Fe1 N6 91.40(18) . . ?
O4 Cl1 O3 107.4(4) . . ?
O1 Cl1 O3 109.5(3) . . ?
O1 Cl1 O4 109.8(4) . . ?
O2 Cl1 O3 111.8(4) . . ?
O2 Cl1 O4 107.3(5) . . ?
O2 Cl1 O1 110.9(4) . . ?
C18 N12 Co1 116.5(3) . . ?
C18 N12 C19 119.8(4) . . ?
C19 N12 Co1 123.2(4) . . ?
H5AA O5A H5AB 104.5 . . ?
C36 N15 Co1 125.8(4) . . ?
C36 N15 C32 118.2(5) . . ?
C32 N15 Co1 116.0(3) . . ?
C2 N2 Co1 145.9(4) . 3_666 ?
N4 N3 Fe1 119.6(3) . . ?
C3 N3 Fe1 133.0(4) . . ?
C3 N3 N4 106.7(4) . . ?
C12 N9 Co1 155.6(4) . . ?
N7 N8 Fe1 120.5(3) . . ?
C11 N8 Fe1 132.6(3) . . ?
C11 N8 N7 106.9(4) . . ?
C17 N10 Co1 116.0(3) . . ?
C13 N10 Co1 125.4(3) . . ?
C13 N10 C17 118.6(4) . . ?
N3 N4 B1 119.1(4) . . ?
C5 N4 N3 108.8(4) . . ?
C5 N4 B1 131.8(5) . . ?
N5 N6 Fe1 119.8(3) . . ?
C8 N6 Fe1 132.8(4) . . ?
C8 N6 N5 107.4(4) . . ?
C25 N13 Co1 124.1(3) . . ?
C31 N13 Co1 116.4(3) . . ?
C31 N13 C25 118.8(4) . . ?
N8 N7 B1 117.8(4) . . ?
C9 N7 N8 109.4(4) . . ?
C9 N7 B1 132.8(4) . . ?
H11A N11 H11B 120.0 . . ?
C18 N11 H11A 120.0 . . ?
C18 N11 H11B 120.0 . . ?
N9 C12 Fe1 172.0(4) . . ?
N10 C17 C18 113.6(4) . . ?
N10 C17 C16 121.8(4) . . ?
C16 C17 C18 124.6(4) . . ?
N12 C18 N11 125.4(4) . . ?
N12 C18 C17 115.0(4) . . ?
N11 C18 C17 119.6(4) . . ?
N6 N5 B1 119.3(4) . . ?
C6 N5 N6 109.4(5) . . ?
C6 N5 B1 131.3(5) . . ?
N3 C3 H3 124.9 . . ?
N3 C3 C4 110.1(5) . . ?
C4 C3 H3 124.9 . . ?
N2 C2 Fe1 173.5(4) . . ?
N8 C11 H11 125.1 . . ?
N8 C11 C10 109.8(4) . . ?
C10 C11 H11 125.1 . . ?
N1 C1 Fe1 176.3(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N10 C13 H13 118.9 . . ?
N10 C13 C14 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
C11 C10 H10 127.3 . . ?
C9 C10 C11 105.4(5) . . ?
C9 C10 H10 127.3 . . ?
N15 C36 H36 119.1 . . ?
N15 C36 C35 121.8(6) . . ?
C35 C36 H36 119.1 . . ?
C30 C25 N13 122.1(5) . . ?
C30 C25 C26 117.0(5) . . ?
C26 C25 N13 120.6(5) . . ?
N15 C32 C31 113.5(4) . . ?
N15 C32 C33 122.7(5) . . ?
C33 C32 C31 123.8(6) . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C8 C7 H7 127.2 . . ?
C6 C7 H7 127.2 . . ?
C6 C7 C8 105.7(5) . . ?
N7 C9 C10 108.5(5) . . ?
N7 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
N6 C8 C7 109.3(6) . . ?
N6 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
N12 C19 C24A 110.6(7) . . ?
C20 C19 N12 121.5(6) . . ?
C20 C19 C24A 126.7(7) . . ?
C24B C19 N12 128.3(8) . . ?
C24B C19 C20 106.1(8) . . ?
N13 C31 N14 125.7(5) . . ?
N13 C31 C32 115.7(5) . . ?
N14 C31 C32 118.7(5) . . ?
C3 C4 H4 127.5 . . ?
C5 C4 C3 104.9(5) . . ?
C5 C4 H4 127.5 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(6) . . ?
C34 C35 H35 119.9 . . ?
F10 C30 C25 119.6(5) . . ?
F10 C30 C29 118.1(6) . . ?
C25 C30 C29 122.3(6) . . ?
N5 C6 C7 108.3(6) . . ?
N5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
N4 C5 C4 109.5(5) . . ?
N4 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
F6 C26 C25 119.9(5) . . ?
F6 C26 C27 118.6(6) . . ?
C27 C26 C25 121.5(7) . . ?
C32 C33 H33 121.2 . . ?
C32 C33 C34 117.7(7) . . ?
C34 C33 H33 121.2 . . ?
F1 C20 C19 119.3(5) . . ?
F1 C20 C21 120.1(9) . . ?
C21 C20 C19 120.5(10) . . ?
F9 C29 C30 120.2(7) . . ?
F9 C29 C28 121.2(7) . . ?
C28 C29 C30 118.6(7) . . ?
N4 B1 N7 106.2(4) . . ?
N4 B1 H1 112.0 . . ?
N7 B1 H1 112.0 . . ?
N5 B1 N4 107.5(5) . . ?
N5 B1 N7 106.9(5) . . ?
N5 B1 H1 112.0 . . ?
C35 C34 C33 119.4(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
F8 C28 C29 117.9(9) . . ?
F8 C28 C27 121.2(9) . . ?
C27 C28 C29 120.8(6) . . ?
F7 C27 C26 120.2(8) . . ?
F7 C27 C28 119.9(7) . . ?
C28 C27 C26 119.8(7) . . ?
F2B C21 C20 146(2) . . ?
F2B C21 C22B 83.4(18) . . ?
C20 C21 C22A 111.4(12) . . ?
C20 C21 F2A 109.6(11) . . ?
F2A C21 C22A 136.7(10) . . ?
C22B C21 C20 125.1(18) . . ?
F3A C22A C21 119(3) . . ?
F3A C22A C23A 119(3) . . ?
C23A C22A C21 121.7(15) . . ?
F5A C24A C19 125.9(10) . . ?
F5A C24A C23A 119.2(18) . . ?
C23A C24A C19 114.8(18) . . ?
F4B C23B C24B 115(2) . . ?
C22B C23B F4B 126(2) . . ?
C22B C23B C24B 117.9(15) . . ?
H5BA O5B H5BB 104.5 . . ?
C22A C23A C24A 123(2) . . ?
C22A C23A F4A 123.6(18) . . ?
C24A C23A F4A 113(2) . . ?
C21 C22B C23B 122(2) . . ?
C21 C22B F3B 119.7(17) . . ?
C23B C22B F3B 117.7(16) . . ?
C19 C24B F5B 112.8(11) . . ?
C19 C24B C23B 125.8(13) . . ?
F5B C24B C23B 121.3(12) . . ?
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 N12 2.048(4) . ?
Co1 N15 2.047(4) . ?
Co1 N2 2.031(4) 3_666 ?
Co1 N9 2.024(4) . ?
Co1 N10 2.039(4) . ?
Co1 N13 2.062(4) . ?
Fe1 N3 1.979(4) . ?
Fe1 N8 1.987(4) . ?
Fe1 N6 1.978(4) . ?
Fe1 C12 1.900(5) . ?
Fe1 C2 1.885(5) . ?
Fe1 C1 1.918(5) . ?
Cl1 O3 1.423(5) . ?
Cl1 O4 1.417(6) . ?
Cl1 O1 1.411(5) . ?
Cl1 O2 1.397(6) . ?
N12 C18 1.312(6) . ?
N12 C19 1.416(6) . ?
O5A H5AA 0.8695 . ?
O5A H5AB 0.8705 . ?
F6 C26 1.333(8) . ?
N15 C36 1.341(6) . ?
N15 C32 1.358(7) . ?
N2 C2 1.162(6) . ?
F10 C30 1.343(7) . ?
N3 N4 1.363(6) . ?
N3 C3 1.343(6) . ?
N9 C12 1.151(6) . ?
N8 N7 1.358(5) . ?
N8 C11 1.339(6) . ?
N10 C17 1.356(6) . ?
N10 C13 1.334(6) . ?
N4 C5 1.348(7) . ?
N4 B1 1.532(8) . ?
N6 N5 1.355(6) . ?
N6 C8 1.330(6) . ?
N13 C25 1.411(6) . ?
N13 C31 1.305(6) . ?
N7 C9 1.346(6) . ?
N7 B1 1.557(7) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C18 1.325(6) . ?
N1 C1 1.151(6) . ?
F9 C29 1.324(8) . ?
C17 C18 1.482(6) . ?
C17 C16 1.377(6) . ?
N5 C6 1.352(7) . ?
N5 B1 1.528(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(7) . ?
F1 C20 1.306(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(7) . ?
C15 C14 1.361(7) . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.394(7) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.324(7) . ?
F7 C27 1.328(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.370(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(8) . ?
F8 C28 1.340(7) . ?
C25 C30 1.367(8) . ?
C25 C26 1.387(8) . ?
C32 C31 1.476(7) . ?
C32 C33 1.382(8) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.401(8) . ?
C7 C6 1.360(9) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C19 C20 1.412(9) . ?
C19 C24A 1.572(19) . ?
C19 C24B 1.299(13) . ?
F2B C21 1.055(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.350(10) . ?
C30 C29 1.386(8) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C26 C27 1.375(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(10) . ?
C20 C21 1.364(10) . ?
C29 C28 1.371(11) . ?
F5B C24B 1.366(15) . ?
B1 H1 1.0000 . ?
C34 H34 0.9500 . ?
C28 C27 1.352(11) . ?
F3A C22A 1.32(2) . ?
F5A C24A 1.33(2) . ?
C21 C22A 1.81(3) . ?
C21 F2A 1.539(18) . ?
C21 C22B 1.085(16) . ?
F4B C23B 1.361(19) . ?
C22A C23A 1.34(4) . ?
C24A C23A 1.39(2) . ?
F4A C23A 1.47(3) . ?
C23B C22B 1.23(3) . ?
C23B C24B 1.40(3) . ?
O5B H5BA 0.8700 . ?
O5B H5BB 0.8701 . ?
F3B C22B 1.44(2) . ?
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 N12 C18 N11 -171.7(4) . . . . ?
Co1 N12 C18 C17 8.0(5) . . . . ?
Co1 N12 C19 C20 71.9(6) . . . . ?
Co1 N12 C19 C24A -119.9(8) . . . . ?
Co1 N12 C19 C24B -82.3(12) . . . . ?
Co1 N15 C36 C35 178.7(4) . . . . ?
Co1 N15 C32 C31 6.0(6) . . . . ?
Co1 N15 C32 C33 -176.3(5) . . . . ?
Co1 N10 C17 C18 -2.6(5) . . . . ?
Co1 N10 C17 C16 176.4(3) . . . . ?
Co1 N10 C13 C14 -176.8(3) . . . . ?
Co1 N13 C25 C30 89.3(6) . . . . ?
Co1 N13 C25 C26 -85.0(6) . . . . ?
Co1 N13 C31 N14 -174.7(4) . . . . ?
Co1 N13 C31 C32 4.4(6) . . . . ?
Fe1 N3 N4 C5 -171.1(3) . . . . ?
Fe1 N3 N4 B1 3.1(6) . . . . ?
Fe1 N3 C3 C4 169.6(4) . . . . ?
Fe1 N8 N7 C9 -178.7(3) . . . . ?
Fe1 N8 N7 B1 -0.5(6) . . . . ?
Fe1 N8 C11 C10 178.7(3) . . . . ?
Fe1 N6 N5 C6 -179.9(3) . . . . ?
Fe1 N6 N5 B1 0.3(6) . . . . ?
Fe1 N6 C8 C7 179.3(3) . . . . ?
N12 C19 C20 F1 8.9(9) . . . . ?
N12 C19 C20 C21 -175.8(6) . . . . ?
N12 C19 C24A F5A -1.3(18) . . . . ?
N12 C19 C24A C23A 175.5(13) . . . . ?
N12 C19 C24B F5B -12.3(19) . . . . ?
N12 C19 C24B C23B 169.9(15) . . . . ?
F6 C26 C27 F7 -2.0(9) . . . . ?
F6 C26 C27 C28 179.2(6) . . . . ?
N15 C36 C35 C34 -2.0(9) . . . . ?
N15 C32 C31 N13 -6.9(7) . . . . ?
N15 C32 C31 N14 172.4(5) . . . . ?
N15 C32 C33 C34 -2.9(9) . . . . ?
F10 C30 C29 F9 -0.5(9) . . . . ?
F10 C30 C29 C28 179.3(6) . . . . ?
N3 N4 C5 C4 -0.5(6) . . . . ?
N3 N4 B1 N7 -59.7(6) . . . . ?
N3 N4 B1 N5 54.4(6) . . . . ?
N3 C3 C4 C5 0.2(6) . . . . ?
N8 N7 C9 C10 -0.1(6) . . . . ?
N8 N7 B1 N4 57.9(6) . . . . ?
N8 N7 B1 N5 -56.6(6) . . . . ?
N8 C11 C10 C9 -0.7(6) . . . . ?
N10 C17 C18 N12 -3.5(6) . . . . ?
N10 C17 C18 N11 176.2(4) . . . . ?
N10 C17 C16 C15 1.3(7) . . . . ?
N10 C13 C14 C15 -0.3(7) . . . . ?
N4 N3 C3 C4 -0.4(5) . . . . ?
N6 N5 C6 C7 0.7(6) . . . . ?
N6 N5 B1 N4 -56.6(6) . . . . ?
N6 N5 B1 N7 57.1(6) . . . . ?
N13 C25 C30 F10 6.8(8) . . . . ?
N13 C25 C30 C29 -174.3(5) . . . . ?
N13 C25 C26 F6 -5.7(8) . . . . ?
N13 C25 C26 C27 174.8(5) . . . . ?
N7 N8 C11 C10 0.6(5) . . . . ?
F9 C29 C28 F8 1.6(10) . . . . ?
F9 C29 C28 C27 178.3(6) . . . . ?
C17 N10 C13 C14 1.4(7) . . . . ?
C18 N12 C19 C20 -99.0(7) . . . . ?
C18 N12 C19 C24A 69.2(8) . . . . ?
C18 N12 C19 C24B 106.8(12) . . . . ?
C18 C17 C16 C15 -179.8(4) . . . . ?
N5 N6 C8 C7 -0.5(5) . . . . ?
C3 N3 N4 C5 0.6(5) . . . . ?
C3 N3 N4 B1 174.7(4) . . . . ?
C3 C4 C5 N4 0.2(6) . . . . ?
C11 N8 N7 C9 -0.3(5) . . . . ?
C11 N8 N7 B1 177.8(4) . . . . ?
C11 C10 C9 N7 0.4(6) . . . . ?
F1 C20 C21 F2B -30(3) . . . . ?
F1 C20 C21 C22A 168.3(11) . . . . ?
F1 C20 C21 F2A 2.5(10) . . . . ?
F1 C20 C21 C22B -172.2(16) . . . . ?
C16 C17 C18 N12 177.5(4) . . . . ?
C16 C17 C18 N11 -2.8(7) . . . . ?
C16 C15 C14 C13 -0.3(8) . . . . ?
C13 N10 C17 C18 179.1(4) . . . . ?
C13 N10 C17 C16 -1.9(6) . . . . ?
C36 N15 C32 C31 -174.7(4) . . . . ?
C36 N15 C32 C33 3.0(8) . . . . ?
C36 C35 C34 C33 2.0(10) . . . . ?
F8 C28 C27 F7 -0.4(10) . . . . ?
F8 C28 C27 C26 178.5(6) . . . . ?
C25 N13 C31 N14 -3.7(8) . . . . ?
C25 N13 C31 C32 175.4(4) . . . . ?
C25 C30 C29 F9 -179.4(5) . . . . ?
C25 C30 C29 C28 0.4(10) . . . . ?
C25 C26 C27 F7 177.5(5) . . . . ?
C25 C26 C27 C28 -1.4(10) . . . . ?
C32 N15 C36 C35 -0.4(7) . . . . ?
C32 C33 C34 C35 0.4(10) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C9 N7 B1 N4 -124.4(6) . . . . ?
C9 N7 B1 N5 121.0(6) . . . . ?
C8 N6 N5 C6 -0.1(5) . . . . ?
C8 N6 N5 B1 -179.8(4) . . . . ?
C8 C7 C6 N5 -1.0(6) . . . . ?
C19 N12 C18 N11 -0.2(7) . . . . ?
C19 N12 C18 C17 179.5(4) . . . . ?
C19 C20 C21 F2B 154(3) . . . . ?
C19 C20 C21 C22A -7.0(13) . . . . ?
C19 C20 C21 F2A -172.8(7) . . . . ?
C19 C20 C21 C22B 12.4(19) . . . . ?
C19 C24A C23A C22A 5(3) . . . . ?
C19 C24A C23A F4A 176.7(13) . . . . ?
F2B C21 C22B C23B -160(2) . . . . ?
F2B C21 C22B F3B 15.0(18) . . . . ?
C31 N13 C25 C30 -81.0(7) . . . . ?
C31 N13 C25 C26 104.8(6) . . . . ?
C31 C32 C33 C34 174.5(6) . . . . ?
C30 C25 C26 F6 179.8(5) . . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
C30 C29 C28 F8 -178.2(6) . . . . ?
C30 C29 C28 C27 -1.5(10) . . . . ?
C6 N5 B1 N4 123.8(6) . . . . ?
C6 N5 B1 N7 -122.6(6) . . . . ?
C6 C7 C8 N6 0.9(6) . . . . ?
C5 N4 B1 N7 112.8(6) . . . . ?
C5 N4 B1 N5 -133.1(6) . . . . ?
C26 C25 C30 F10 -178.7(5) . . . . ?
C26 C25 C30 C29 0.1(9) . . . . ?
C33 C32 C31 N13 175.5(5) . . . . ?
C33 C32 C31 N14 -5.3(8) . . . . ?
C20 C19 C24A F5A 166.2(12) . . . . ?
C20 C19 C24A C23A -17.0(19) . . . . ?
C20 C19 C24B F5B -169.5(11) . . . . ?
C20 C19 C24B C23B 13(2) . . . . ?
C20 C21 C22A F3A -178.4(18) . . . . ?
C20 C21 C22A C23A -3(3) . . . . ?
C20 C21 C22B C23B 0(3) . . . . ?
C20 C21 C22B F3B 174.7(11) . . . . ?
C29 C28 C27 F7 -176.9(6) . . . . ?
C29 C28 C27 C26 2.0(10) . . . . ?
B1 N4 C5 C4 -173.6(5) . . . . ?
B1 N7 C9 C10 -177.9(6) . . . . ?
B1 N5 C6 C7 -179.6(5) . . . . ?
F3A C22A C23A C24A 178.9(18) . . . . ?
F3A C22A C23A F4A 8(4) . . . . ?
F5A C24A C23A C22A -178(2) . . . . ?
F5A C24A C23A F4A -6(3) . . . . ?
C21 C22A C23A C24A 4(4) . . . . ?
C21 C22A C23A F4A -167.1(14) . . . . ?
F4B C23B C22B C21 -173(2) . . . . ?
F4B C23B C22B F3B 11(4) . . . . ?
F4B C23B C24B C19 166.9(16) . . . . ?
F4B C23B C24B F5B -11(3) . . . . ?
C24A C19 C20 F1 -157.4(10) . . . . ?
C24A C19 C20 C21 18.0(12) . . . . ?
F2A C21 C22A F3A -18(3) . . . . ?
F2A C21 C22A C23A 157(2) . . . . ?
C22B C23B C24B C19 -3(3) . . . . ?
C22B C23B C24B F5B 179.2(19) . . . . ?
C24B C19 C20 F1 168.0(9) . . . . ?
C24B C19 C20 C21 -16.6(11) . . . . ?
C24B C23B C22B C21 -5(4) . . . . ?
C24B C23B C22B F3B -179.7(16) . . . . ?
