#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:03:52 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573154.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_1573154
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                 107.3870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5189(6)
_cell_length_b                   22.4945(8)
_cell_length_c                   14.6481(6)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.32
_cell_volume                     4565.4(3)
_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      200.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0981
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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            88796
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.324
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.9375.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.597
_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         0.796
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         8039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0841
_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)+(0.0106P)²+24.9283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6110
_reflns_number_total             8039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1_2H2O_200K_1C
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_database_code               1573154
_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) F10A(0.5) F6B(0.55) C26A(0.5)
 C27A(0.4) C28A(0.4) C29A(0.3) C30A(0.4) F7B(0.6) F8A(0.4) F9A(0.3) F6A(0.45)
 F7A(0.4) C28B(0.6) C29B(0.7) C30B(0.6) C26B(0.5) C27B(0.6) F8B(0.6) F9B(0.7)
 F10B(0.5) O5B(0.25) H5BA(0.25) H5BB(0.25)
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), C24(H24), C36(H36), C34(H34), C33(H33), C8(H8), C35(H35), C11(H11),
 C7(H7), C10(H10), C6(H6), C23(H23), C21(H21), C4(H4), C9(H9), C5(H5), C22(H22)
3.d Fitted hexagon refined as free rotating group:
 C28B(C29B,C30B,C25,C26B,C27B)
3.e 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 0.28381(7) 0.47872(4) 0.28144(6) 0.0426(3) Uani 1 1 d . . . . .
Fe1 Fe 0.48898(8) 0.36507(4) 0.55908(7) 0.0418(3) Uani 1 1 d . . . . .
Cl1 Cl -0.0193(2) 0.27332(11) 0.40681(19) 0.0850(8) Uani 1 1 d . . . . .
N13 N 0.1786(4) 0.4115(2) 0.2645(4) 0.0436(13) Uani 1 1 d . . . . .
N12 N 0.1996(4) 0.5483(2) 0.3119(4) 0.0485(14) Uani 1 1 d . . . . .
N15 N 0.3431(4) 0.4071(2) 0.2249(4) 0.0399(12) Uani 1 1 d . . . . .
N3 N 0.5907(4) 0.3120(2) 0.6369(4) 0.0465(14) Uani 1 1 d . . . . .
O5A O 0.1613(4) 0.1916(3) 0.1670(4) 0.0408(14) Uani 0.75 1 d . . P A 1
H5AA H 0.218216 0.175261 0.188695 0.061 Uiso 0.75 1 d G . P A 1
H5AB H 0.145135 0.193485 0.104868 0.061 Uiso 0.75 1 d G . P A 1
F5 F 0.1432(5) 0.4283(2) 0.0239(4) 0.0983(18) Uani 1 1 d . . . . .
N2 N 0.5931(5) 0.4665(2) 0.6884(4) 0.0493(14) Uani 1 1 d . . . . .
N9 N 0.3444(5) 0.4473(2) 0.4222(4) 0.0493(14) Uani 1 1 d . . . . .
N8 N 0.4308(5) 0.2960(2) 0.4804(4) 0.0495(15) Uani 1 1 d . . . . .
N6 N 0.5679(4) 0.3778(2) 0.4719(4) 0.0480(14) Uani 1 1 d . . . . .
C32 C 0.2934(5) 0.3555(3) 0.2134(4) 0.0380(14) Uani 1 1 d . . . . .
N4 N 0.6335(5) 0.2721(3) 0.5916(5) 0.0620(18) Uani 1 1 d . . . . .
N14 N 0.1487(4) 0.3100(3) 0.2341(5) 0.0545(16) Uani 1 1 d . . . . .
H14A H 0.094076 0.311411 0.248445 0.065 Uiso 1 1 calc R . . . .
H14B H 0.168609 0.276192 0.216375 0.065 Uiso 1 1 calc R . . . .
F1 F 0.3653(5) 0.5852(3) 0.0954(4) 0.1023(19) Uani 1 1 d . . . . .
N10 N 0.2241(4) 0.5207(2) 0.1464(4) 0.0503(14) Uani 1 1 d . . . . .
N1 N 0.3527(5) 0.3496(3) 0.6823(4) 0.0566(16) Uani 1 1 d . . . . .
C12 C 0.3956(5) 0.4175(3) 0.4789(5) 0.0434(16) Uani 1 1 d . . . . .
C31 C 0.2009(5) 0.3587(3) 0.2391(5) 0.0415(15) Uani 1 1 d . . . . .
C2 C 0.5481(5) 0.4296(3) 0.6381(5) 0.0385(15) Uani 1 1 d . . . . .
N5 N 0.6130(5) 0.3307(3) 0.4443(5) 0.0625(18) Uani 1 1 d . . . . .
C3 C 0.6406(6) 0.3109(3) 0.7294(6) 0.0560(19) Uani 1 1 d . . . . .
H3 H 0.626428 0.334228 0.777573 0.067 Uiso 1 1 calc R . . . .
C24 C 0.1897(6) 0.5616(3) 0.3966(6) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.224655 0.538634 0.450160 0.069 Uiso 1 1 calc R . . . .
C1 C 0.4053(5) 0.3554(3) 0.6380(5) 0.0432(16) Uani 1 1 d . . . . .
F2 F 0.4319(5) 0.5516(4) -0.0490(5) 0.143(3) Uani 1 1 d . . . . .
C36 C 0.4258(5) 0.4084(3) 0.2037(5) 0.0456(16) Uani 1 1 d . . . . .
H36 H 0.460456 0.444778 0.210599 0.055 Uiso 1 1 calc R . . . .
C20 C 0.1476(5) 0.5805(3) 0.2350(5) 0.0514(18) Uani 1 1 d . . . . .
N7 N 0.4888(5) 0.2569(3) 0.4522(5) 0.0628(18) Uani 1 1 d . . . . .
C13 C 0.2534(6) 0.5074(3) 0.0646(5) 0.0519(18) Uani 1 1 d . . . . .
C34 C 0.4136(6) 0.3067(3) 0.1617(5) 0.0551(19) Uani 1 1 d . . . . .
H34 H 0.438340 0.271972 0.140427 0.066 Uiso 1 1 calc R . . . .
C33 C 0.3266(5) 0.3046(3) 0.1826(5) 0.0483(17) Uani 1 1 d . . . . .
H33 H 0.290749 0.268691 0.175773 0.058 Uiso 1 1 calc R . . . .
N11 N 0.1309(6) 0.6005(3) 0.0706(5) 0.081(2) Uani 1 1 d . . . . .
H11A H 0.143198 0.593671 0.016269 0.097 Uiso 1 1 calc R . . . .
H11B H 0.093587 0.630432 0.075321 0.097 Uiso 1 1 calc R . . . .
C8 C 0.5908(6) 0.4259(3) 0.4305(5) 0.0549(19) Uani 1 1 d . . . . .
H8 H 0.569588 0.465024 0.437861 0.066 Uiso 1 1 calc R . . . .
C35 C 0.4634(5) 0.3587(3) 0.1718(5) 0.0508(17) Uani 1 1 d . . . . .
H35 H 0.522888 0.360931 0.157323 0.061 Uiso 1 1 calc R . . . .
O2 O -0.0192(6) 0.2703(3) 0.3110(5) 0.106(2) Uani 1 1 d . . . . .
F10A F 0.1473(14) 0.4273(7) 0.4362(11) 0.102(6) Uani 0.5 1 d . . P B 1
F4 F 0.2083(7) 0.3962(3) -0.1214(5) 0.155(3) Uani 1 1 d . . . . .
C11 C 0.3409(6) 0.2763(3) 0.4463(5) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.285434 0.294952 0.455031 0.070 Uiso 1 1 calc R . . . .
F3 F 0.3541(6) 0.4569(4) -0.1586(5) 0.160(4) Uani 1 1 d . . . . .
C7 C 0.6497(7) 0.4110(4) 0.3755(6) 0.069(2) Uani 1 1 d . . . . .
H7 H 0.676220 0.436804 0.338574 0.083 Uiso 1 1 calc R . . . .
C10 C 0.3405(9) 0.2234(4) 0.3953(6) 0.079(3) Uani 1 1 d . . . . .
H10 H 0.286062 0.199851 0.363485 0.095 Uiso 1 1 calc R . . . .
C19 C 0.1682(6) 0.5661(3) 0.1446(5) 0.0552(19) Uani 1 1 d . . . . .
C6 C 0.6614(7) 0.3511(4) 0.3858(6) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.698185 0.327254 0.356000 0.086 Uiso 1 1 calc R . . . .
C18 C 0.2155(7) 0.4591(4) 0.0078(6) 0.068(2) Uani 1 1 d . . . . .
C23 C 0.1321(7) 0.6066(4) 0.4115(7) 0.072(3) Uani 1 1 d . . . . .
H23 H 0.130020 0.615478 0.474260 0.086 Uiso 1 1 calc R . . . .
C14 C 0.3270(7) 0.5370(4) 0.0433(6) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.0855(7) 0.6245(4) 0.2440(7) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.047835 0.645430 0.189202 0.094 Uiso 1 1 calc R . . . .
C4 C 0.7159(7) 0.2710(4) 0.7453(7) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.762260 0.261427 0.804484 0.092 Uiso 1 1 calc R . . . .
C9 C 0.4327(9) 0.2131(4) 0.4008(6) 0.080(3) Uani 1 1 d . . . . .
H9 H 0.455339 0.180154 0.373031 0.097 Uiso 1 1 calc R . . . .
F6B F 0.0104(8) 0.4529(7) 0.1479(7) 0.109(4) Uani 0.55 1 d . . P C 2
C26A C -0.0011(16) 0.4081(10) 0.1960(16) 0.084(6) Uiso 0.5 1 d . . P B 1
C27A C -0.097(2) 0.4157(14) 0.202(2) 0.096(9) Uiso 0.4 1 d . . P B 1
C28A C -0.094(2) 0.4326(12) 0.294(3) 0.084(9) Uani 0.4 1 d . . P B 1
C29A C -0.034(4) 0.437(2) 0.360(3) 0.070(11) Uiso 0.3 1 d . . P B 1
C30A C 0.0639(18) 0.4273(11) 0.3555(19) 0.064(7) Uiso 0.4 1 d . . P B 1
C5 C 0.7089(7) 0.2483(4) 0.6573(8) 0.078(3) Uani 1 1 d . . . . .
H5 H 0.751497 0.219653 0.644563 0.093 Uiso 1 1 calc R . . . .
C22 C 0.0780(8) 0.6385(4) 0.3354(8) 0.090(3) Uani 1 1 d . . . . .
H22 H 0.036391 0.669249 0.343517 0.108 Uiso 1 1 calc R . . . .
C15 C 0.3616(8) 0.5209(6) -0.0299(7) 0.089(3) Uani 1 1 d . . . . .
O3 O 0.0625(8) 0.3020(4) 0.4639(7) 0.177(5) Uani 1 1 d . . . . .
C16 C 0.3214(10) 0.4729(7) -0.0851(7) 0.099(4) Uani 1 1 d . . . . .
O4 O -0.1001(7) 0.3101(5) 0.4054(10) 0.199(6) Uani 1 1 d . . . . .
C17 C 0.2502(10) 0.4426(5) -0.0674(7) 0.092(4) Uani 1 1 d . . . . .
B1 B 0.5955(9) 0.2684(4) 0.4818(8) 0.074(3) Uani 1 1 d . . . . .
H1 H 0.630058 0.236856 0.456782 0.089 Uiso 1 1 calc R . . . .
O1 O -0.0346(10) 0.2191(4) 0.4435(7) 0.192(6) Uani 1 1 d . . . . .
F7B F -0.1450(10) 0.4727(11) 0.2054(13) 0.230(11) Uani 0.6 1 d . . P C 2
F8A F -0.1934(18) 0.4413(11) 0.295(3) 0.188(12) Uani 0.4 1 d . . P B 1
F9A F -0.041(2) 0.4517(11) 0.441(2) 0.105(8) Uani 0.3 1 d . . P B 1
F6A F 0.0033(8) 0.3955(9) 0.1086(9) 0.108(5) Uani 0.45 1 d . . P B 1
F7A F -0.1730(10) 0.4053(10) 0.1220(14) 0.130(7) Uani 0.4 1 d . . P B 1
C28B C -0.0576(7) 0.4527(6) 0.3611(10) 0.084(7) Uani 0.6 1 d . . P C 2
C29B C 0.0275(8) 0.4316(5) 0.4246(6) 0.076(4) Uani 0.7 1 d G . P C 2
C30B C 0.1041(6) 0.4153(4) 0.3914(5) 0.047(4) Uani 0.6 1 d G . P C 2
C25 C 0.0955(5) 0.4200(3) 0.2946(6) 0.070(2) Uani 1 1 d G . . . .
C26B C 0.0104(7) 0.4411(5) 0.2311(5) 0.062(4) Uiso 0.5 1 d G . P C 2
C27B C -0.0662(6) 0.4575(7) 0.2643(9) 0.110(9) Uani 0.6 1 d G . P C 2
F8B F -0.1299(11) 0.4664(6) 0.3967(12) 0.130(5) Uani 0.6 1 d . . P C 2
F9B F 0.0311(8) 0.4293(5) 0.5155(8) 0.109(3) Uani 0.7 1 d . . P C 2
F10B F 0.1837(8) 0.3946(6) 0.4588(9) 0.066(4) Uani 0.5 1 d . . P C 2
O5B O -0.1036(14) 0.3254(10) 0.1173(13) 0.055(5) Uani 0.25 1 d . . P D 2
H5BA H -0.080474 0.296077 0.092273 0.082 Uiso 0.25 1 d G . P D 2
H5BB H -0.077348 0.321360 0.178639 0.082 Uiso 0.25 1 d G . P D 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
N13 Co1 N12 96.4(2) . . ?
N13 Co1 N10 97.5(2) . . ?
N12 Co1 N10 76.5(2) . . ?
N15 Co1 N13 76.9(2) . . ?
N15 Co1 N12 168.0(2) . . ?
N15 Co1 N10 94.3(2) . . ?
N2 Co1 N13 169.4(2) 3_666 . ?
N2 Co1 N12 91.7(2) 3_666 . ?
N2 Co1 N15 96.2(2) 3_666 . ?
N2 Co1 N9 84.9(2) 3_666 . ?
N2 Co1 N10 91.1(2) 3_666 . ?
N9 Co1 N13 87.1(2) . . ?
N9 Co1 N12 98.1(2) . . ?
N9 Co1 N15 91.6(2) . . ?
N9 Co1 N10 173.2(2) . . ?
N3 Fe1 N6 89.0(2) . . ?
N8 Fe1 N3 88.7(2) . . ?
N8 Fe1 N6 88.1(2) . . ?
C12 Fe1 N3 176.4(3) . . ?
C12 Fe1 N8 91.5(3) . . ?
C12 Fe1 N6 87.4(3) . . ?
C12 Fe1 C1 88.8(3) . . ?
C2 Fe1 N3 89.2(2) . . ?
C2 Fe1 N8 177.9(3) . . ?
C2 Fe1 N6 92.3(2) . . ?
C2 Fe1 C12 90.6(3) . . ?
C2 Fe1 C1 88.3(3) . . ?
C1 Fe1 N3 94.7(3) . . ?
C1 Fe1 N8 91.5(3) . . ?
C1 Fe1 N6 176.2(3) . . ?
O2 Cl1 O4 105.0(7) . . ?
O3 Cl1 O2 111.5(6) . . ?
O3 Cl1 O4 106.8(7) . . ?
O1 Cl1 O2 113.3(5) . . ?
O1 Cl1 O3 112.6(7) . . ?
O1 Cl1 O4 106.9(8) . . ?
C31 N13 Co1 116.8(4) . . ?
C31 N13 C25 121.0(6) . . ?
C25 N13 Co1 121.4(4) . . ?
C24 N12 Co1 126.6(5) . . ?
C24 N12 C20 117.7(6) . . ?
C20 N12 Co1 115.6(5) . . ?
C32 N15 Co1 116.0(4) . . ?
C36 N15 Co1 125.4(4) . . ?
C36 N15 C32 118.5(6) . . ?
N4 N3 Fe1 119.0(5) . . ?
C3 N3 Fe1 133.2(5) . . ?
C3 N3 N4 107.0(6) . . ?
H5AA O5A H5AB 109.4 . . ?
C2 N2 Co1 145.7(5) . 3_666 ?
C12 N9 Co1 153.3(5) . . ?
N7 N8 Fe1 119.4(5) . . ?
C11 N8 Fe1 133.3(5) . . ?
C11 N8 N7 107.3(6) . . ?
N5 N6 Fe1 120.0(4) . . ?
C8 N6 Fe1 133.2(5) . . ?
C8 N6 N5 106.8(6) . . ?
N15 C32 C31 114.4(5) . . ?
N15 C32 C33 122.1(6) . . ?
C33 C32 C31 123.4(6) . . ?
N3 N4 B1 118.0(6) . . ?
C5 N4 N3 107.8(7) . . ?
C5 N4 B1 133.8(8) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
C13 N10 Co1 123.4(4) . . ?
C19 N10 Co1 116.5(5) . . ?
C19 N10 C13 119.4(6) . . ?
N9 C12 Fe1 171.7(6) . . ?
N13 C31 C32 115.4(6) . . ?
N13 C31 N14 125.4(6) . . ?
N14 C31 C32 119.2(6) . . ?
N2 C2 Fe1 173.3(6) . . ?
N6 N5 B1 116.8(6) . . ?
C6 N5 N6 108.2(6) . . ?
C6 N5 B1 134.9(7) . . ?
N3 C3 H3 124.9 . . ?
N3 C3 C4 110.3(8) . . ?
C4 C3 H3 124.9 . . ?
N12 C24 H24 118.0 . . ?
N12 C24 C23 123.9(8) . . ?
C23 C24 H24 118.0 . . ?
N1 C1 Fe1 177.6(6) . . ?
N15 C36 H36 118.8 . . ?
N15 C36 C35 122.5(6) . . ?
C35 C36 H36 118.8 . . ?
N12 C20 C19 114.4(6) . . ?
N12 C20 C21 121.4(7) . . ?
C21 C20 C19 124.0(7) . . ?
N8 N7 B1 118.6(6) . . ?
C9 N7 N8 108.3(8) . . ?
C9 N7 B1 133.1(8) . . ?
C18 C13 N10 120.6(7) . . ?
C14 C13 N10 122.7(7) . . ?
C14 C13 C18 116.3(8) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(6) . . ?
C32 C33 C34 118.5(6) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N6 C8 H8 124.7 . . ?
N6 C8 C7 110.6(7) . . ?
C7 C8 H8 124.7 . . ?
C36 C35 H35 120.6 . . ?
C34 C35 C36 118.7(7) . . ?
C34 C35 H35 120.6 . . ?
N8 C11 H11 125.3 . . ?
N8 C11 C10 109.3(9) . . ?
C10 C11 H11 125.3 . . ?
C8 C7 H7 127.7 . . ?
C6 C7 C8 104.7(7) . . ?
C6 C7 H7 127.7 . . ?
C11 C10 H10 127.2 . . ?
C9 C10 C11 105.7(9) . . ?
C9 C10 H10 127.2 . . ?
N10 C19 C20 116.5(6) . . ?
N10 C19 N11 125.6(7) . . ?
N11 C19 C20 117.8(7) . . ?
N5 C6 C7 109.7(7) . . ?
N5 C6 H6 125.1 . . ?
C7 C6 H6 125.1 . . ?
F5 C18 C13 119.7(8) . . ?
F5 C18 C17 119.4(9) . . ?
C13 C18 C17 120.9(10) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(8) . . ?
C22 C23 H23 120.4 . . ?
F1 C14 C13 118.7(8) . . ?
F1 C14 C15 118.2(10) . . ?
C15 C14 C13 123.1(10) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(8) . . ?
C22 C21 H21 120.3 . . ?
C3 C4 H4 127.7 . . ?
C5 C4 C3 104.7(8) . . ?
C5 C4 H4 127.7 . . ?
N7 C9 H9 125.3 . . ?
C10 C9 N7 109.4(8) . . ?
C10 C9 H9 125.3 . . ?
C27A C26A C25 120(2) . . ?
F6A C26A C27A 114(2) . . ?
F6A C26A C25 125.7(16) . . ?
C28A C27A C26A 110(3) . . ?
F7A C27A C26A 119(3) . . ?
F7A C27A C28A 131(3) . . ?
C27A C28A F8A 107(3) . . ?
C29A C28A C27A 131(4) . . ?
C29A C28A F8A 121(4) . . ?
C28A C29A C30A 119(4) . . ?
C28A C29A F9A 125(5) . . ?
F9A C29A C30A 116(4) . . ?
F10A C30A C29A 124(3) . . ?
C25 C30A F10A 102(2) . . ?
C25 C30A C29A 134(3) . . ?
N4 C5 C4 110.2(8) . . ?
N4 C5 H5 124.9 . . ?
C4 C5 H5 124.9 . . ?
C23 C22 C21 118.2(8) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
F2 C15 C14 120.9(12) . . ?
F2 C15 C16 120.3(11) . . ?
C14 C15 C16 118.8(11) . . ?
F3 C16 C15 119.4(14) . . ?
C17 C16 F3 120.0(14) . . ?
C17 C16 C15 120.6(10) . . ?
F4 C17 C18 117.8(13) . . ?
C16 C17 F4 121.8(11) . . ?
C16 C17 C18 120.3(10) . . ?
N4 B1 N5 106.0(7) . . ?
N4 B1 H1 111.0 . . ?
N5 B1 H1 111.0 . . ?
N7 B1 N4 109.1(8) . . ?
N7 B1 N5 108.5(8) . . ?
N7 B1 H1 111.0 . . ?
C29B C28B C27B 120.0 . . ?
F8B C28B C29B 117.4(12) . . ?
F8B C28B C27B 122.5(12) . . ?
C28B C29B C30B 120.0 . . ?
F9B C29B C28B 116.7(10) . . ?
F9B C29B C30B 123.3(10) . . ?
C29B C30B C25 120.0 . . ?
F10B C30B C29B 115.6(8) . . ?
F10B C30B C25 124.4(8) . . ?
N13 C25 C26A 106.1(9) . . ?
C30A C25 N13 148.2(14) . . ?
C30A C25 C26A 105.4(16) . . ?
C30B C25 N13 118.8(6) . . ?
C30B C25 C26B 120.0 . . ?
C26B C25 N13 120.5(6) . . ?
F6B C26B C25 117.9(9) . . ?
F6B C26B C27B 121.3(9) . . ?
C27B C26B C25 120.0 . . ?
F7B C27B C28B 120.4(11) . . ?
F7B C27B C26B 119.4(12) . . ?
C26B C27B C28B 120.0 . . ?
H5BA O5B H5BB 104.5 . . ?
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 N13 2.110(6) . ?
Co1 N12 2.113(6) . ?
Co1 N15 2.109(5) . ?
Co1 N2 2.107(6) 3_666 ?
Co1 N9 2.107(6) . ?
Co1 N10 2.129(6) . ?
Fe1 N3 1.975(6) . ?
Fe1 N8 1.968(6) . ?
Fe1 N6 1.975(6) . ?
Fe1 C12 1.913(8) . ?
Fe1 C2 1.894(7) . ?
Fe1 C1 1.924(8) . ?
Cl1 O2 1.406(7) . ?
Cl1 O3 1.390(8) . ?
Cl1 O4 1.430(10) . ?
Cl1 O1 1.378(8) . ?
N13 C31 1.314(8) . ?
N13 C25 1.416(8) . ?
N12 C24 1.324(9) . ?
N12 C20 1.363(9) . ?
N15 C32 1.351(8) . ?
N15 C36 1.327(8) . ?
N3 N4 1.371(8) . ?
N3 C3 1.332(9) . ?
O5A H5AA 0.8727 . ?
O5A H5AB 0.8703 . ?
F5 C18 1.336(11) . ?
N2 C2 1.170(8) . ?
N9 C12 1.149(8) . ?
N8 N7 1.364(8) . ?
N8 C11 1.328(9) . ?
N6 N5 1.368(8) . ?
N6 C8 1.329(8) . ?
C32 C31 1.500(9) . ?
C32 C33 1.370(9) . ?
N4 C5 1.335(11) . ?
N4 B1 1.539(12) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.321(8) . ?
F1 C14 1.346(10) . ?
N10 C13 1.418(9) . ?
N10 C19 1.299(9) . ?
N1 C1 1.148(8) . ?
N5 C6 1.340(10) . ?
N5 B1 1.553(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(12) . ?
C24 H24 0.9500 . ?
C24 C23 1.372(10) . ?
F2 C15 1.329(13) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(9) . ?
C20 C19 1.478(10) . ?
C20 C21 1.373(10) . ?
N7 C9 1.355(10) . ?
N7 B1 1.501(14) . ?
C13 C18 1.380(11) . ?
C13 C14 1.371(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.388(10) . ?
C34 C35 1.360(10) . ?
C33 H33 0.9500 . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.310(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(10) . ?
C35 H35 0.9500 . ?
F10A C30A 1.42(3) . ?
F4 C17 1.341(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.403(11) . ?
F3 C16 1.350(11) . ?
C7 H7 0.9500 . ?
C7 C6 1.361(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.337(14) . ?
C6 H6 0.9500 . ?
C18 C17 1.391(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.360(13) . ?
C14 C15 1.363(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.409(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(13) . ?
C9 H9 0.9500 . ?
F6B C26B 1.246(12) . ?
C26A C27A 1.43(3) . ?
C26A F6A 1.33(2) . ?
C26A C25 1.71(2) . ?
C27A C28A 1.40(4) . ?
C27A F7A 1.37(4) . ?
C28A C29A 1.09(5) . ?
C28A F8A 1.46(3) . ?
C29A C30A 1.45(5) . ?
C29A F9A 1.26(4) . ?
C30A C25 1.13(3) . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C15 C16 1.370(16) . ?
C16 C17 1.328(16) . ?
B1 H1 1.0000 . ?
F7B C27B 1.257(14) . ?
C28B C29B 1.3900 . ?
C28B C27B 1.3900 . ?
C28B F8B 1.340(12) . ?
C29B C30B 1.3900 . ?
C29B F9B 1.318(12) . ?
C30B C25 1.3900 . ?
C30B F10B 1.358(13) . ?
C25 C26B 1.3900 . ?
C26B C27B 1.3900 . ?
O5B H5BA 0.8698 . ?
O5B H5BB 0.8697 . ?
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 N13 C31 C32 -7.5(7) . . . . ?
Co1 N13 C31 N14 173.1(5) . . . . ?
Co1 N13 C25 C26A 123.3(9) . . . . ?
Co1 N13 C25 C30A -65(3) . . . . ?
Co1 N13 C25 C30B -77.9(6) . . . . ?
Co1 N13 C25 C26B 92.9(7) . . . . ?
Co1 N12 C24 C23 -178.5(6) . . . . ?
Co1 N12 C20 C19 -7.2(8) . . . . ?
Co1 N12 C20 C21 176.0(7) . . . . ?
Co1 N15 C32 C31 2.6(7) . . . . ?
Co1 N15 C32 C33 -176.2(5) . . . . ?
Co1 N15 C36 C35 176.2(5) . . . . ?
Co1 N10 C13 C18 82.6(8) . . . . ?
Co1 N10 C13 C14 -90.0(8) . . . . ?
Co1 N10 C19 C20 -3.9(9) . . . . ?
Co1 N10 C19 N11 174.3(7) . . . . ?
Fe1 N3 N4 C5 170.5(5) . . . . ?
Fe1 N3 N4 B1 -3.4(9) . . . . ?
Fe1 N3 C3 C4 -169.2(5) . . . . ?
Fe1 N8 N7 C9 178.9(5) . . . . ?
Fe1 N8 N7 B1 -0.5(9) . . . . ?
Fe1 N8 C11 C10 -178.8(5) . . . . ?
Fe1 N6 N5 C6 180.0(6) . . . . ?
Fe1 N6 N5 B1 2.1(10) . . . . ?
Fe1 N6 C8 C7 179.6(6) . . . . ?
N13 C25 C26B F6B -0.9(14) . . . . ?
N13 C25 C26B C27B -170.7(7) . . . . ?
N12 C24 C23 C22 2.9(14) . . . . ?
N12 C20 C19 N10 7.4(10) . . . . ?
N12 C20 C19 N11 -171.0(7) . . . . ?
N12 C20 C21 C22 2.6(14) . . . . ?
N15 C32 C31 N13 3.2(8) . . . . ?
N15 C32 C31 N14 -177.3(6) . . . . ?
N15 C32 C33 C34 -0.7(10) . . . . ?
N15 C36 C35 C34 0.2(11) . . . . ?
N3 N4 C5 C4 0.9(10) . . . . ?
N3 N4 B1 N5 61.6(10) . . . . ?
N3 N4 B1 N7 -55.0(9) . . . . ?
N3 C3 C4 C5 0.3(9) . . . . ?
F5 C18 C17 F4 0.5(13) . . . . ?
F5 C18 C17 C16 179.4(9) . . . . ?
N8 N7 C9 C10 0.2(10) . . . . ?
N8 N7 B1 N4 57.4(9) . . . . ?
N8 N7 B1 N5 -57.7(9) . . . . ?
N8 C11 C10 C9 0.0(10) . . . . ?
N6 N5 C6 C7 0.8(10) . . . . ?
N6 N5 B1 N4 -60.6(10) . . . . ?
N6 N5 B1 N7 56.5(10) . . . . ?
N6 C8 C7 C6 0.0(10) . . . . ?
C32 N15 C36 C35 -1.0(10) . . . . ?
N4 N3 C3 C4 0.3(8) . . . . ?
F1 C14 C15 F2 0.6(14) . . . . ?
F1 C14 C15 C16 -178.2(9) . . . . ?
N10 C13 C18 F5 7.3(11) . . . . ?
N10 C13 C18 C17 -174.1(7) . . . . ?
N10 C13 C14 F1 -8.3(12) . . . . ?
N10 C13 C14 C15 173.6(8) . . . . ?
C31 N13 C25 C26A -67.5(10) . . . . ?
C31 N13 C25 C30A 104(3) . . . . ?
C31 N13 C25 C30B 91.2(8) . . . . ?
C31 N13 C25 C26B -98.0(8) . . . . ?
C31 C32 C33 C34 -179.4(6) . . . . ?
N5 N6 C8 C7 0.5(9) . . . . ?
C3 N3 N4 C5 -0.7(8) . . . . ?
C3 N3 N4 B1 -174.6(7) . . . . ?
C3 C4 C5 N4 -0.7(10) . . . . ?
C24 N12 C20 C19 175.5(7) . . . . ?
C24 N12 C20 C21 -1.4(11) . . . . ?
C24 C23 C22 C21 -1.5(15) . . . . ?
F2 C15 C16 F3 0.3(15) . . . . ?
F2 C15 C16 C17 -179.0(10) . . . . ?
C36 N15 C32 C31 -179.9(6) . . . . ?
C36 N15 C32 C33 1.3(9) . . . . ?
C20 N12 C24 C23 -1.5(11) . . . . ?
C20 C21 C22 C23 -1.1(15) . . . . ?
N7 N8 C11 C10 0.1(8) . . . . ?
C13 N10 C19 C20 -174.7(7) . . . . ?
C13 N10 C19 N11 3.5(13) . . . . ?
C13 C18 C17 F4 -178.1(8) . . . . ?
C13 C18 C17 C16 0.8(14) . . . . ?
C13 C14 C15 F2 178.7(8) . . . . ?
C13 C14 C15 C16 -0.1(15) . . . . ?
C33 C32 C31 N13 -178.0(6) . . . . ?
C33 C32 C31 N14 1.4(10) . . . . ?
C33 C34 C35 C36 0.5(12) . . . . ?
C8 N6 N5 C6 -0.8(9) . . . . ?
C8 N6 N5 B1 -178.6(8) . . . . ?
C8 C7 C6 N5 -0.5(11) . . . . ?
C35 C34 C33 C32 -0.2(11) . . . . ?
F10A C30A C25 N13 0(4) . . . . ?
F10A C30A C25 C26A 171.0(14) . . . . ?
C11 N8 N7 C9 -0.2(8) . . . . ?
C11 N8 N7 B1 -179.6(7) . . . . ?
C11 C10 C9 N7 -0.1(10) . . . . ?
F3 C16 C17 F4 -0.7(16) . . . . ?
F3 C16 C17 C18 -179.5(8) . . . . ?
C19 N10 C13 C18 -107.3(9) . . . . ?
C19 N10 C13 C14 80.1(10) . . . . ?
C19 C20 C21 C22 -173.9(9) . . . . ?
C6 N5 B1 N4 122.3(10) . . . . ?
C6 N5 B1 N7 -120.7(11) . . . . ?
C18 C13 C14 F1 178.8(7) . . . . ?
C18 C13 C14 C15 0.7(13) . . . . ?
C14 C13 C18 F5 -179.6(7) . . . . ?
C14 C13 C18 C17 -1.0(12) . . . . ?
C14 C15 C16 F3 179.2(9) . . . . ?
C14 C15 C16 C17 -0.2(16) . . . . ?
C21 C20 C19 N10 -175.8(8) . . . . ?
C21 C20 C19 N11 5.8(13) . . . . ?
C9 N7 B1 N4 -121.8(9) . . . . ?
C9 N7 B1 N5 123.1(9) . . . . ?
F6B C26B C27B F7B 15.4(18) . . . . ?
F6B C26B C27B C28B -169.4(13) . . . . ?
C26A C27A C28A C29A -6(6) . . . . ?
C26A C27A C28A F8A 179(2) . . . . ?
C27A C26A C25 N13 -177.4(19) . . . . ?
C27A C26A C25 C30A 7(3) . . . . ?
C27A C28A C29A C30A 4(7) . . . . ?
C27A C28A C29A F9A -179(3) . . . . ?
C28A C29A C30A F10A -175(3) . . . . ?
C28A C29A C30A C25 7(7) . . . . ?
C29A C30A C25 N13 178(3) . . . . ?
C29A C30A C25 C26A -11(4) . . . . ?
C5 N4 B1 N5 -110.2(10) . . . . ?
C5 N4 B1 N7 133.1(9) . . . . ?
C15 C16 C17 F4 178.7(9) . . . . ?
C15 C16 C17 C18 -0.2(16) . . . . ?
B1 N4 C5 C4 173.4(9) . . . . ?
B1 N5 C6 C7 178.1(10) . . . . ?
B1 N7 C9 C10 179.5(9) . . . . ?
F8A C28A C29A C30A 180(3) . . . . ?
F8A C28A C29A F9A -3(7) . . . . ?
F9A C29A C30A F10A 7(5) . . . . ?
F9A C29A C30A C25 -170(3) . . . . ?
F6A C26A C27A C28A -176(2) . . . . ?
F6A C26A C27A F7A 5(4) . . . . ?
F6A C26A C25 N13 -2(2) . . . . ?
F6A C26A C25 C30A -178(2) . . . . ?
F7A C27A C28A C29A 173(4) . . . . ?
F7A C27A C28A F8A -3(4) . . . . ?
C28B C29B C30B C25 0.0 . . . . ?
C28B C29B C30B F10B -179.3(11) . . . . ?
C29B C28B C27B F7B 175(2) . . . . ?
C29B C28B C27B C26B 0.0 . . . . ?
C29B C30B C25 N13 170.9(7) . . . . ?
C29B C30B C25 C26B 0.0 . . . . ?
C30B C25 C26B F6B 169.8(13) . . . . ?
C30B C25 C26B C27B 0.0 . . . . ?
C25 N13 C31 C32 -177.1(6) . . . . ?
C25 N13 C31 N14 3.4(11) . . . . ?
C25 C26A C27A C28A 0(3) . . . . ?
C25 C26A C27A F7A -179(2) . . . . ?
C25 C26B C27B F7B -175.2(19) . . . . ?
C25 C26B C27B C28B 0.0 . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C27B C28B C29B F9B 178.8(10) . . . . ?
F8B C28B C29B C30B 178.4(13) . . . . ?
F8B C28B C29B F9B -2.7(14) . . . . ?
F8B C28B C27B F7B -3.2(19) . . . . ?
F8B C28B C27B C26B -178.4(14) . . . . ?
F9B C29B C30B C25 -178.7(11) . . . . ?
F9B C29B C30B F10B 1.9(12) . . . . ?
F10B C30B C25 N13 -9.9(11) . . . . ?
F10B C30B C25 C26B 179.3(12) . . . . ?
