#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:03:52 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573150.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_1573150
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                 107.396(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5088(10)
_cell_length_b                   22.4672(13)
_cell_length_c                   14.6367(10)
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.33
_cell_volume                     4552.9(5)
_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 0.995
_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  0.0970
_diffrn_reflns_av_unetI/netI     0.0580
_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            52907
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.327
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0977 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.9297.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.601
_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         0.547
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         8068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0816
_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)+(0.0207P)²+20.7890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5758
_reflns_number_total             8068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1_2H2O_200K_1H
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_database_code               1573150
_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) F5B(0.5) F1A(0.5) C18A(0.5)
 F4B(0.4) F1B(0.5) F3B(0.35) C14B(0.5) C16B(0.35) C17B(0.4) F2B(0.55) C15A(0.6)
 C15B(0.4) F2A(0.45) F3A(0.65) O5B(0.25) H5BA(0.25) H5BB(0.25) C14A(0.5)
 F4A(0.6) C17A(0.6) C16A(0.65) F5A(0.5) C18B(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:
 C36(H36), C11(H11), C24(H24), C8(H8), C21(H21), C22(H22), C23(H23), C3(H3),
 C7(H7), C4(H4), C6(H6), C35(H35), C33(H33), C5(H5), C9(H9), C10(H10), 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 0.78376(7) 0.47873(4) 0.78153(6) 0.0431(3) Uani 1 1 d . . . . .
Fe1 Fe 1.01093(7) 0.63498(4) 0.94093(7) 0.0426(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5188(2) 0.77330(11) 0.59298(19) 0.0867(8) Uani 1 1 d . . . . .
N10 N 0.6785(4) 0.4114(2) 0.7646(4) 0.0451(13) Uani 1 1 d . . . . .
N15 N 0.6995(4) 0.5484(2) 0.8117(4) 0.0503(15) Uani 1 1 d . . . . .
N8 N 0.9091(4) 0.6878(2) 0.8637(4) 0.0467(14) Uani 1 1 d . . . . .
N12 N 0.8428(4) 0.4070(2) 0.7249(4) 0.0396(12) Uani 1 1 d . . . . .
F6 F 0.6427(5) 0.4281(2) 0.5238(4) 0.0986(18) Uani 1 1 d . . . . .
N2 N 1.1554(4) 0.5524(2) 1.0781(4) 0.0478(14) Uani 1 1 d . . . . .
O5A O 0.3380(4) 0.6916(3) 0.8325(4) 0.0414(14) Uani 0.75 1 d . . P A 1
H5AA H 0.283962 0.671830 0.816222 0.062 Uiso 0.75 1 d G . P A 1
H5AB H 0.357331 0.696554 0.894231 0.062 Uiso 0.75 1 d G . P A 1
N9 N 0.9069(5) 0.5336(2) 0.8116(4) 0.0498(14) Uani 1 1 d . . . . .
N3 N 1.0690(5) 0.7043(2) 1.0196(4) 0.0514(15) Uani 1 1 d . . . . .
C20 C 0.7929(5) 0.3555(3) 0.7131(4) 0.0382(14) Uani 1 1 d . . . . .
F10 F 0.8654(4) 0.5851(3) 0.5954(4) 0.1016(19) Uani 1 1 d . . . . .
N6 N 0.9319(4) 0.6223(2) 1.0277(4) 0.0485(14) Uani 1 1 d . . . . .
N13 N 0.7242(4) 0.5207(2) 0.6467(4) 0.0509(14) Uani 1 1 d . . . . .
N11 N 0.6493(4) 0.3098(2) 0.7342(4) 0.0555(16) Uani 1 1 d . . . . .
H11A H 0.595134 0.310669 0.749632 0.067 Uiso 1 1 calc R . . . .
H11B H 0.669349 0.276146 0.715879 0.067 Uiso 1 1 calc R . . . .
N7 N 0.8669(5) 0.7281(3) 0.9090(5) 0.0632(18) Uani 1 1 d . . . . .
N1 N 1.1474(5) 0.6506(3) 0.8177(4) 0.0567(16) Uani 1 1 d . . . . .
C19 C 0.7001(5) 0.3586(3) 0.7386(4) 0.0413(15) Uani 1 1 d . . . . .
C2 C 1.1048(5) 0.5822(3) 1.0222(5) 0.0440(16) Uani 1 1 d . . . . .
N5 N 0.8867(5) 0.6695(3) 1.0557(5) 0.0640(18) Uani 1 1 d . . . . .
C12 C 0.9518(5) 0.5703(3) 0.8618(5) 0.0407(15) Uani 1 1 d . . . . .
C36 C 0.6898(6) 0.5617(3) 0.8968(6) 0.059(2) Uani 1 1 d . . . . .
H36 H 0.724660 0.538726 0.950474 0.070 Uiso 1 1 calc R . . . .
C1 C 1.0943(5) 0.6448(3) 0.8616(5) 0.0417(15) Uani 1 1 d . . . . .
F9 F 0.9318(5) 0.5514(4) 0.4509(5) 0.142(3) Uani 1 1 d . . . . .
C32 C 0.6472(5) 0.5808(3) 0.7352(5) 0.0522(18) Uani 1 1 d . . . . .
C11 C 0.8596(6) 0.6891(3) 0.7715(6) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.874174 0.665754 0.723458 0.070 Uiso 1 1 calc R . . . .
C24 C 0.9259(5) 0.4084(3) 0.7038(5) 0.0469(16) Uani 1 1 d . . . . .
H24 H 0.960363 0.444900 0.710832 0.056 Uiso 1 1 calc R . . . .
C8 C 0.9094(6) 0.5739(3) 1.0695(5) 0.0559(19) Uani 1 1 d . . . . .
H8 H 0.930535 0.534628 1.061974 0.067 Uiso 1 1 calc R . . . .
N4 N 1.0112(5) 0.7433(2) 1.0475(5) 0.0638(18) Uani 1 1 d . . . . .
C25 C 0.7532(6) 0.5074(3) 0.5647(5) 0.0519(18) Uani 1 1 d . . . . .
C21 C 0.8264(5) 0.3046(3) 0.6824(5) 0.0474(17) Uani 1 1 d . . . . .
H21 H 0.790530 0.268631 0.675492 0.057 Uiso 1 1 calc R . . . .
C22 C 0.9133(6) 0.3064(3) 0.6618(5) 0.0559(19) Uani 1 1 d . . . . .
H22 H 0.937831 0.271526 0.640670 0.067 Uiso 1 1 calc R . . . .
F7 F 0.7076(7) 0.3963(3) 0.3787(4) 0.152(3) Uani 1 1 d . . . . .
F5B F 0.6548(14) 0.4258(7) 0.9435(13) 0.109(6) Uani 0.5 1 d . . P B 2
N14 N 0.6307(6) 0.6006(3) 0.5701(5) 0.082(2) Uani 1 1 d . . . . .
H14A H 0.642885 0.593526 0.515734 0.099 Uiso 1 1 calc R . . . .
H14B H 0.593378 0.630633 0.574594 0.099 Uiso 1 1 calc R . . . .
C23 C 0.9642(5) 0.3589(3) 0.6720(5) 0.0513(18) Uani 1 1 d . . . . .
H23 H 1.023831 0.361119 0.657719 0.062 Uiso 1 1 calc R . . . .
O4 O 0.5199(5) 0.7702(4) 0.6897(5) 0.108(2) Uani 1 1 d . . . . .
C3 C 1.1593(7) 0.7238(3) 1.0536(5) 0.064(2) Uani 1 1 d . . . . .
H3 H 1.214796 0.704913 1.045275 0.077 Uiso 1 1 calc R . . . .
C7 C 0.8510(6) 0.5890(4) 1.1252(6) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.825371 0.563138 1.162835 0.082 Uiso 1 1 calc R . . . .
C4 C 1.1590(9) 0.7767(4) 1.1038(6) 0.080(3) Uani 1 1 d . . . . .
H4 H 1.213450 0.800526 1.134851 0.096 Uiso 1 1 calc R . . . .
F8 F 0.8547(6) 0.4573(4) 0.3420(5) 0.163(4) Uani 1 1 d . . . . .
C13 C 0.5928(6) 0.4189(3) 0.7882(7) 0.068(2) Uani 1 1 d . . . . .
C6 C 0.8381(6) 0.6492(4) 1.1144(6) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.800582 0.672827 1.143751 0.087 Uiso 1 1 calc R . . . .
C31 C 0.6683(6) 0.5661(3) 0.6449(5) 0.0555(19) Uani 1 1 d . . . . .
C35 C 0.6319(7) 0.6069(4) 0.9111(7) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.629856 0.615996 0.973869 0.085 Uiso 1 1 calc R . . . .
C30 C 0.8266(7) 0.5367(4) 0.5432(6) 0.070(2) Uani 1 1 d . . . . .
C33 C 0.5857(7) 0.6249(4) 0.7439(7) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.548790 0.646189 0.689143 0.096 Uiso 1 1 calc R . . . .
C26 C 0.7155(7) 0.4592(4) 0.5078(6) 0.070(2) Uani 1 1 d . . . . .
C5 C 1.0669(9) 0.7871(4) 1.0993(6) 0.078(3) Uani 1 1 d . . . . .
H5 H 1.044465 0.819854 1.127868 0.094 Uiso 1 1 calc R . . . .
F1A F 0.5113(8) 0.4545(7) 0.6506(9) 0.101(4) Uani 0.5 1 d . . P C 1
C9 C 0.7918(7) 0.7521(4) 0.8434(8) 0.078(3) Uani 1 1 d . . . . .
H9 H 0.749613 0.781008 0.856235 0.093 Uiso 1 1 calc R . . . .
C10 C 0.7839(7) 0.7291(4) 0.7547(7) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.737373 0.738535 0.695411 0.093 Uiso 1 1 calc R . . . .
C18A C 0.6052(15) 0.4166(12) 0.8994(16) 0.045(6) Uani 0.5 1 d . . P C 1
F4B F 0.465(3) 0.4503(11) 0.947(2) 0.158(12) Uani 0.4 1 d . . P B 2
C34 C 0.5777(7) 0.6384(4) 0.8348(7) 0.085(3) Uani 1 1 d . . . . .
H34 H 0.535332 0.668854 0.842697 0.102 Uiso 1 1 calc R . . . .
C29 C 0.8609(8) 0.5207(6) 0.4700(7) 0.088(3) Uani 1 1 d . . . . .
O2 O 0.4374(8) 0.8020(4) 0.5362(6) 0.175(5) Uani 1 1 d . . . . .
O1 O 0.5991(7) 0.8099(5) 0.5938(10) 0.204(6) Uani 1 1 d . . . . .
F1B F 0.5026(8) 0.3975(10) 0.6100(10) 0.132(6) Uani 0.5 1 d . . P B 2
C27 C 0.7503(10) 0.4427(5) 0.4329(6) 0.093(4) Uani 1 1 d . . . . .
O3 O 0.5337(10) 0.7191(4) 0.5555(6) 0.189(5) Uani 1 1 d . . . . .
B1 B 0.9030(9) 0.7314(4) 1.0173(8) 0.073(3) Uani 1 1 d . . . . .
H1 H 0.868138 0.763030 1.042040 0.087 Uiso 1 1 calc R . . . .
C28 C 0.8221(10) 0.4731(7) 0.4156(7) 0.102(4) Uani 1 1 d . . . . .
F3B F 0.3031(18) 0.4404(11) 0.790(2) 0.161(10) Uani 0.35 1 d . . P B 2
C14B C 0.4983(16) 0.4108(11) 0.697(2) 0.086(7) Uani 0.5 1 d . . P B 2
C16B C 0.389(3) 0.4303(19) 0.776(5) 0.100(16) Uani 0.35 1 d . . P B 2
C17B C 0.476(3) 0.4397(15) 0.868(3) 0.069(9) Uiso 0.4 1 d . . P B 2
F2B F 0.3289(9) 0.4092(11) 0.6293(14) 0.202(10) Uani 0.55 1 d . . P B 2
C15A C 0.4380(17) 0.4578(11) 0.775(2) 0.096(6) Uani 0.6 1 d . . P C 1
C15B C 0.408(2) 0.4184(18) 0.703(3) 0.110(14) Uani 0.4 1 d . . P B 2
F2A F 0.3583(10) 0.4784(11) 0.7116(13) 0.156(8) Uani 0.45 1 d . . P C 1
F3A F 0.3671(12) 0.4656(7) 0.8927(14) 0.152(6) Uani 0.65 1 d . . P C 1
O5B O 0.3968(14) 0.3257(10) 0.6173(12) 0.053(5) Uani 0.25 1 d . . P D 2
H5BA H 0.396935 0.327632 0.676763 0.080 Uiso 0.25 1 d G . P D 2
H5BB H 0.441321 0.299734 0.617528 0.080 Uiso 0.25 1 d G . P D 2
C14A C 0.5184(14) 0.4468(10) 0.7426(13) 0.063(5) Uani 0.5 1 d . . P C 1
F4A F 0.5331(8) 0.4283(6) 1.0180(8) 0.095(3) Uani 0.6 1 d . . P C 1
C17A C 0.5276(13) 0.4315(6) 0.9255(16) 0.061(4) Uani 0.6 1 d . . P C 1
C16A C 0.4376(18) 0.4491(12) 0.852(3) 0.106(13) Uani 0.65 1 d . . P C 1
F5A F 0.6826(9) 0.3928(5) 0.9543(9) 0.070(4) Uiso 0.5 1 d . . P C 1
C18B C 0.573(2) 0.4258(10) 0.863(2) 0.064(7) 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
N10 Co1 N15 96.4(2) . . ?
N10 Co1 N13 97.5(2) . . ?
N15 Co1 N13 76.4(2) . . ?
N12 Co1 N10 76.8(2) . . ?
N12 Co1 N15 167.8(2) . . ?
N12 Co1 N13 94.3(2) . . ?
N2 Co1 N10 87.4(2) 3_767 . ?
N2 Co1 N15 98.2(2) 3_767 . ?
N2 Co1 N12 91.7(2) 3_767 . ?
N2 Co1 N9 84.7(2) 3_767 . ?
N2 Co1 N13 173.1(2) 3_767 . ?
N9 Co1 N10 169.4(2) . . ?
N9 Co1 N15 91.7(2) . . ?
N9 Co1 N12 96.4(2) . . ?
N9 Co1 N13 91.0(2) . . ?
N8 Fe1 N3 88.6(2) . . ?
N8 Fe1 N6 88.6(2) . . ?
N3 Fe1 N6 88.1(2) . . ?
C2 Fe1 N8 175.9(3) . . ?
C2 Fe1 N3 91.5(3) . . ?
C2 Fe1 N6 87.3(3) . . ?
C12 Fe1 N8 89.2(3) . . ?
C12 Fe1 N3 177.8(3) . . ?
C12 Fe1 N6 92.2(3) . . ?
C12 Fe1 C2 90.8(3) . . ?
C12 Fe1 C1 88.3(3) . . ?
C1 Fe1 N8 94.8(2) . . ?
C1 Fe1 N3 91.5(3) . . ?
C1 Fe1 N6 176.5(3) . . ?
C1 Fe1 C2 89.3(3) . . ?
O4 Cl1 O1 104.9(7) . . ?
O2 Cl1 O4 112.1(6) . . ?
O2 Cl1 O1 106.5(7) . . ?
O3 Cl1 O4 113.4(5) . . ?
O3 Cl1 O2 112.3(6) . . ?
O3 Cl1 O1 106.8(8) . . ?
C19 N10 Co1 117.0(4) . . ?
C19 N10 C13 119.2(6) . . ?
C13 N10 Co1 123.5(5) . . ?
C36 N15 Co1 126.4(5) . . ?
C36 N15 C32 117.4(6) . . ?
C32 N15 Co1 116.1(5) . . ?
N7 N8 Fe1 119.2(5) . . ?
C11 N8 Fe1 133.1(5) . . ?
C11 N8 N7 107.1(6) . . ?
C20 N12 Co1 116.1(4) . . ?
C24 N12 Co1 125.2(4) . . ?
C24 N12 C20 118.6(5) . . ?
C2 N2 Co1 152.9(5) . 3_767 ?
H5AA O5A H5AB 109.6 . . ?
C12 N9 Co1 145.6(5) . . ?
N4 N3 Fe1 119.5(5) . . ?
C3 N3 Fe1 132.9(6) . . ?
C3 N3 N4 107.6(6) . . ?
N12 C20 C19 114.5(5) . . ?
N12 C20 C21 121.9(6) . . ?
C21 C20 C19 123.5(6) . . ?
N5 N6 Fe1 120.2(4) . . ?
C8 N6 Fe1 133.0(5) . . ?
C8 N6 N5 106.8(6) . . ?
C25 N13 Co1 123.5(4) . . ?
C31 N13 Co1 116.5(5) . . ?
C31 N13 C25 119.3(6) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N8 N7 B1 118.3(6) . . ?
C9 N7 N8 107.7(7) . . ?
C9 N7 B1 133.5(8) . . ?
N10 C19 C20 115.1(6) . . ?
N10 C19 N11 126.1(6) . . ?
N11 C19 C20 118.7(6) . . ?
N2 C2 Fe1 172.2(6) . . ?
N6 N5 B1 116.7(6) . . ?
C6 N5 N6 108.4(6) . . ?
C6 N5 B1 134.9(7) . . ?
N9 C12 Fe1 173.2(6) . . ?
N15 C36 H36 118.3 . . ?
N15 C36 C35 123.5(8) . . ?
C35 C36 H36 118.3 . . ?
N1 C1 Fe1 177.1(6) . . ?
N15 C32 C31 113.7(6) . . ?
N15 C32 C33 122.1(7) . . ?
C33 C32 C31 124.1(7) . . ?
N8 C11 H11 124.6 . . ?
N8 C11 C10 110.8(8) . . ?
C10 C11 H11 124.6 . . ?
N12 C24 H24 118.6 . . ?
N12 C24 C23 122.8(6) . . ?
C23 C24 H24 118.6 . . ?
N6 C8 H8 124.9 . . ?
N6 C8 C7 110.2(7) . . ?
C7 C8 H8 124.9 . . ?
N3 N4 B1 118.3(6) . . ?
C5 N4 N3 108.6(8) . . ?
C5 N4 B1 133.0(8) . . ?
C30 C25 N13 122.9(7) . . ?
C30 C25 C26 115.8(8) . . ?
C26 C25 N13 120.9(7) . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(6) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
C24 C23 H23 121.0 . . ?
C22 C23 C24 117.9(6) . . ?
C22 C23 H23 121.0 . . ?
N3 C3 H3 125.7 . . ?
N3 C3 C4 108.7(9) . . ?
C4 C3 H3 125.7 . . ?
C8 C7 H7 127.4 . . ?
C6 C7 C8 105.2(7) . . ?
C6 C7 H7 127.4 . . ?
C3 C4 H4 126.8 . . ?
C5 C4 C3 106.4(9) . . ?
C5 C4 H4 126.8 . . ?
N10 C13 C18A 114.5(10) . . ?
N10 C13 C14B 112.4(11) . . ?
C14A C13 N10 128.1(12) . . ?
C14A C13 C18A 112.2(14) . . ?
C18B C13 N10 134.4(16) . . ?
C18B C13 C14B 112.9(18) . . ?
N5 C6 C7 109.3(7) . . ?
N5 C6 H6 125.4 . . ?
C7 C6 H6 125.4 . . ?
N13 C31 C32 116.8(6) . . ?
N13 C31 N14 125.4(7) . . ?
N14 C31 C32 117.7(7) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.3(8) . . ?
C34 C35 H35 120.3 . . ?
F10 C30 C25 118.7(7) . . ?
F10 C30 C29 118.0(9) . . ?
C29 C30 C25 123.3(10) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(8) . . ?
C34 C33 H33 120.4 . . ?
F6 C26 C25 119.6(8) . . ?
F6 C26 C27 119.3(9) . . ?
C25 C26 C27 121.1(10) . . ?
N4 C5 H5 125.7 . . ?
C4 C5 N4 108.7(8) . . ?
C4 C5 H5 125.7 . . ?
N7 C9 H9 124.7 . . ?
N7 C9 C10 110.6(8) . . ?
C10 C9 H9 124.7 . . ?
C11 C10 H10 128.1 . . ?
C9 C10 C11 103.8(8) . . ?
C9 C10 H10 128.1 . . ?
C17A C18A C13 116.1(14) . . ?
F5A C18A C13 118(2) . . ?
F5A C18A C17A 125(2) . . ?
C35 C34 C33 118.4(8) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
F9 C29 C30 121.0(12) . . ?
F9 C29 C28 119.8(11) . . ?
C28 C29 C30 119.2(11) . . ?
F7 C27 C26 117.6(13) . . ?
C28 C27 F7 122.2(11) . . ?
C28 C27 C26 120.2(11) . . ?
N7 B1 N5 107.1(7) . . ?
N7 B1 N4 108.4(7) . . ?
N7 B1 H1 111.0 . . ?
N5 B1 H1 111.0 . . ?
N4 B1 N5 108.0(7) . . ?
N4 B1 H1 111.0 . . ?
F8 C28 C29 119.8(14) . . ?
C27 C28 F8 119.9(14) . . ?
C27 C28 C29 120.3(10) . . ?
F1B C14B C13 123.2(15) . . ?
F1B C14B C15B 115(3) . . ?
C15B C14B C13 122(3) . . ?
F3B C16B C17B 113(5) . . ?
C15B C16B F3B 130(6) . . ?
C15B C16B C17B 117(4) . . ?
F4B C17B C16B 123(5) . . ?
F4B C17B C18B 119(5) . . ?
C18B C17B C16B 118(3) . . ?
F2A C15A C14A 117(2) . . ?
C16A C15A F2A 119(3) . . ?
C16A C15A C14A 123(2) . . ?
C16B C15B C14B 125(5) . . ?
C16B C15B F2B 113(4) . . ?
F2B C15B C14B 122(4) . . ?
H5BA O5B H5BB 104.5 . . ?
C13 C14A F1A 113.4(17) . . ?
C13 C14A C15A 125.2(18) . . ?
F1A C14A C15A 119.9(18) . . ?
C18A C17A F4A 118.5(18) . . ?
C18A C17A C16A 120(2) . . ?
F4A C17A C16A 121.6(17) . . ?
C15A C16A F3A 127(2) . . ?
C15A C16A C17A 120(2) . . ?
F3A C16A C17A 112(3) . . ?
F5B C18B C17B 122(3) . . ?
C13 C18B F5B 113(2) . . ?
C13 C18B C17B 124(3) . . ?
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 2.110(6) . ?
Co1 N15 2.112(6) . ?
Co1 N12 2.108(5) . ?
Co1 N2 2.099(6) 3_767 ?
Co1 N9 2.106(6) . ?
Co1 N13 2.124(6) . ?
Fe1 N8 1.967(6) . ?
Fe1 N3 1.969(6) . ?
Fe1 N6 1.970(6) . ?
Fe1 C2 1.925(8) . ?
Fe1 C12 1.895(7) . ?
Fe1 C1 1.923(7) . ?
Cl1 O4 1.413(7) . ?
Cl1 O2 1.383(8) . ?
Cl1 O1 1.423(10) . ?
Cl1 O3 1.380(8) . ?
N10 C19 1.312(8) . ?
N10 C13 1.397(10) . ?
N15 C36 1.329(9) . ?
N15 C32 1.361(9) . ?
N8 N7 1.371(8) . ?
N8 C11 1.326(9) . ?
N12 C20 1.348(7) . ?
N12 C24 1.331(8) . ?
F6 C26 1.345(11) . ?
N2 C2 1.139(8) . ?
O5A H5AA 0.8694 . ?
O5A H5AB 0.8698 . ?
N9 C12 1.166(8) . ?
N3 N4 1.358(8) . ?
N3 C3 1.330(10) . ?
C20 C19 1.502(9) . ?
C20 C21 1.370(8) . ?
F10 C30 1.351(10) . ?
N6 N5 1.373(7) . ?
N6 C8 1.335(8) . ?
N13 C25 1.416(9) . ?
N13 C31 1.299(9) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.314(8) . ?
N7 C9 1.332(10) . ?
N7 B1 1.515(12) . ?
N1 C1 1.149(8) . ?
N5 C6 1.344(10) . ?
N5 B1 1.544(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(10) . ?
F9 C29 1.335(12) . ?
C32 C31 1.480(10) . ?
C32 C33 1.364(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.383(10) . ?
N4 C5 1.353(10) . ?
N4 B1 1.522(13) . ?
C25 C30 1.366(11) . ?
C25 C26 1.376(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(10) . ?
F7 C27 1.344(12) . ?
F5B C18B 1.40(3) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.318(9) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.397(11) . ?
C7 H7 0.9500 . ?
C7 C6 1.367(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.339(13) . ?
F8 C28 1.347(11) . ?
C13 C18A 1.58(2) . ?
C13 C14B 1.61(3) . ?
C13 C14A 1.25(2) . ?
C13 C18B 1.21(3) . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.358(12) . ?
C30 C29 1.360(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(12) . ?
C26 C27 1.387(13) . ?
C5 H5 0.9500 . ?
F1A C14A 1.33(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(13) . ?
C10 H10 0.9500 . ?
C18A C17A 1.33(3) . ?
C18A F5A 1.29(2) . ?
F4B C17B 1.23(4) . ?
C34 H34 0.9500 . ?
C29 C28 1.351(16) . ?
F1B C14B 1.33(3) . ?
C27 C28 1.333(16) . ?
B1 H1 1.0000 . ?
F3B C16B 1.34(4) . ?
C14B C15B 1.36(3) . ?
C16B C17B 1.56(7) . ?
C16B C15B 1.20(7) . ?
C17B C18B 1.48(5) . ?
F2B C15B 1.34(5) . ?
C15A F2A 1.33(2) . ?
C15A C14A 1.41(3) . ?
C15A C16A 1.15(4) . ?
F3A C16A 1.38(3) . ?
O5B H5BA 0.8702 . ?
O5B H5BB 0.8699 . ?
F4A C17A 1.33(2) . ?
C17A C16A 1.47(3) . ?
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 C19 C20 -7.0(7) . . . . ?
Co1 N10 C19 N11 172.3(5) . . . . ?
Co1 N10 C13 C18A -76.1(13) . . . . ?
Co1 N10 C13 C14B 119.0(10) . . . . ?
Co1 N10 C13 C14A 76.0(17) . . . . ?
Co1 N10 C13 C18B -67.3(18) . . . . ?
Co1 N15 C36 C35 -178.4(6) . . . . ?
Co1 N15 C32 C31 -7.4(8) . . . . ?
Co1 N15 C32 C33 176.3(7) . . . . ?
Co1 N12 C20 C19 2.5(7) . . . . ?
Co1 N12 C20 C21 -176.0(5) . . . . ?
Co1 N12 C24 C23 176.1(5) . . . . ?
Co1 N13 C25 C30 -89.9(8) . . . . ?
Co1 N13 C25 C26 82.6(8) . . . . ?
Co1 N13 C31 C32 -4.2(9) . . . . ?
Co1 N13 C31 N14 174.6(7) . . . . ?
Fe1 N8 N7 C9 -171.1(5) . . . . ?
Fe1 N8 N7 B1 1.8(9) . . . . ?
Fe1 N8 C11 C10 169.7(5) . . . . ?
Fe1 N3 N4 C5 -179.3(5) . . . . ?
Fe1 N3 N4 B1 0.6(9) . . . . ?
Fe1 N3 C3 C4 178.5(5) . . . . ?
Fe1 N6 N5 C6 -179.9(6) . . . . ?
Fe1 N6 N5 B1 -1.0(9) . . . . ?
Fe1 N6 C8 C7 179.7(6) . . . . ?
N10 C13 C18A C17A 171.2(15) . . . . ?
N10 C13 C18A F5A -19(2) . . . . ?
N10 C13 C14B F1B 1(3) . . . . ?
N10 C13 C14B C15B -177(2) . . . . ?
N10 C13 C14A F1A 21(3) . . . . ?
N10 C13 C14A C15A -173(2) . . . . ?
N10 C13 C18B F5B -1(3) . . . . ?
N10 C13 C18B C17B 172.6(18) . . . . ?
N15 C36 C35 C34 3.2(13) . . . . ?
N15 C32 C31 N13 7.6(10) . . . . ?
N15 C32 C31 N14 -171.2(7) . . . . ?
N15 C32 C33 C34 1.6(13) . . . . ?
N8 N7 C9 C10 -0.9(10) . . . . ?
N8 N7 B1 N5 -60.1(10) . . . . ?
N8 N7 B1 N4 56.2(9) . . . . ?
N8 C11 C10 C9 0.3(9) . . . . ?
N12 C20 C19 N10 2.9(8) . . . . ?
N12 C20 C19 N11 -176.4(6) . . . . ?
N12 C20 C21 C22 -1.0(10) . . . . ?
N12 C24 C23 C22 0.3(11) . . . . ?
F6 C26 C27 F7 1.0(13) . . . . ?
F6 C26 C27 C28 179.7(9) . . . . ?
N3 N4 C5 C4 0.7(10) . . . . ?
N3 N4 B1 N7 -57.8(9) . . . . ?
N3 N4 B1 N5 57.9(9) . . . . ?
N3 C3 C4 C5 0.8(9) . . . . ?
C20 N12 C24 C23 -1.4(10) . . . . ?
C20 C21 C22 C23 -0.2(11) . . . . ?
F10 C30 C29 F9 0.9(14) . . . . ?
F10 C30 C29 C28 -178.9(9) . . . . ?
N6 N5 C6 C7 0.1(10) . . . . ?
N6 N5 B1 N7 59.3(10) . . . . ?
N6 N5 B1 N4 -57.3(9) . . . . ?
N6 C8 C7 C6 0.7(10) . . . . ?
N13 C25 C30 F10 -8.3(12) . . . . ?
N13 C25 C30 C29 173.6(8) . . . . ?
N13 C25 C26 F6 7.4(11) . . . . ?
N13 C25 C26 C27 -173.8(7) . . . . ?
N7 N8 C11 C10 -0.9(8) . . . . ?
N7 C9 C10 C11 0.4(10) . . . . ?
C19 N10 C13 C18A 97.5(13) . . . . ?
C19 N10 C13 C14B -67.4(12) . . . . ?
C19 N10 C13 C14A -110.4(16) . . . . ?
C19 N10 C13 C18B 106.3(18) . . . . ?
C19 C20 C21 C22 -179.3(6) . . . . ?
N5 N6 C8 C7 -0.6(9) . . . . ?
C36 N15 C32 C31 175.4(7) . . . . ?
C36 N15 C32 C33 -0.8(11) . . . . ?
C36 C35 C34 C33 -2.4(14) . . . . ?
F9 C29 C28 F8 -0.6(15) . . . . ?
F9 C29 C28 C27 -178.9(9) . . . . ?
C32 N15 C36 C35 -1.6(11) . . . . ?
C32 C33 C34 C35 0.1(15) . . . . ?
C11 N8 N7 C9 1.1(8) . . . . ?
C11 N8 N7 B1 174.0(7) . . . . ?
C24 N12 C20 C19 -179.8(5) . . . . ?
C24 N12 C20 C21 1.7(9) . . . . ?
C8 N6 N5 C6 0.4(9) . . . . ?
C8 N6 N5 B1 179.2(7) . . . . ?
C8 C7 C6 N5 -0.4(10) . . . . ?
N4 N3 C3 C4 -0.4(8) . . . . ?
C25 N13 C31 C32 -175.0(7) . . . . ?
C25 N13 C31 N14 3.7(12) . . . . ?
C25 C30 C29 F9 178.9(8) . . . . ?
C25 C30 C29 C28 -0.8(15) . . . . ?
C25 C26 C27 F7 -177.9(8) . . . . ?
C25 C26 C27 C28 0.8(14) . . . . ?
C21 C20 C19 N10 -178.7(6) . . . . ?
C21 C20 C19 N11 2.1(10) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
F7 C27 C28 F8 -0.5(16) . . . . ?
F7 C27 C28 C29 177.8(9) . . . . ?
C3 N3 N4 C5 -0.1(8) . . . . ?
C3 N3 N4 B1 179.8(7) . . . . ?
C3 C4 C5 N4 -0.9(10) . . . . ?
C13 N10 C19 C20 179.0(6) . . . . ?
C13 N10 C19 N11 -1.8(11) . . . . ?
C13 C18A C17A F4A 177.7(14) . . . . ?
C13 C18A C17A C16A 0(3) . . . . ?
C13 C14B C15B C16B -2(6) . . . . ?
C13 C14B C15B F2B -177(2) . . . . ?
C6 N5 B1 N7 -122.2(10) . . . . ?
C6 N5 B1 N4 121.2(10) . . . . ?
C31 N13 C25 C30 80.2(10) . . . . ?
C31 N13 C25 C26 -107.3(8) . . . . ?
C31 C32 C33 C34 -174.3(8) . . . . ?
C30 C25 C26 F6 -179.6(7) . . . . ?
C30 C25 C26 C27 -0.8(12) . . . . ?
C30 C29 C28 F8 179.2(9) . . . . ?
C30 C29 C28 C27 0.8(16) . . . . ?
C33 C32 C31 N13 -176.2(8) . . . . ?
C33 C32 C31 N14 5.0(12) . . . . ?
C26 C25 C30 F10 178.8(7) . . . . ?
C26 C25 C30 C29 0.8(12) . . . . ?
C26 C27 C28 F8 -179.2(8) . . . . ?
C26 C27 C28 C29 -0.8(16) . . . . ?
C5 N4 B1 N7 122.1(9) . . . . ?
C5 N4 B1 N5 -122.2(9) . . . . ?
C9 N7 B1 N5 110.5(10) . . . . ?
C9 N7 B1 N4 -133.1(9) . . . . ?
C18A C13 C14A F1A 173.6(18) . . . . ?
C18A C13 C14A C15A -20(3) . . . . ?
C18A C17A C16A C15A -11(4) . . . . ?
C18A C17A C16A F3A -177(2) . . . . ?
F4B C17B C18B F5B -2(4) . . . . ?
F4B C17B C18B C13 -175(3) . . . . ?
F1B C14B C15B C16B 180(4) . . . . ?
F1B C14B C15B F2B 4(4) . . . . ?
B1 N7 C9 C10 -172.3(9) . . . . ?
B1 N5 C6 C7 -178.5(10) . . . . ?
B1 N4 C5 C4 -179.2(9) . . . . ?
F3B C16B C17B F4B 6(6) . . . . ?
F3B C16B C17B C18B 176(3) . . . . ?
F3B C16B C15B C14B 178(4) . . . . ?
F3B C16B C15B F2B -6(7) . . . . ?
C14B C13 C18B F5B 172.9(16) . . . . ?
C14B C13 C18B C17B -14(3) . . . . ?
C16B C17B C18B F5B -172(3) . . . . ?
C16B C17B C18B C13 15(4) . . . . ?
C17B C16B C15B C14B 2(7) . . . . ?
C17B C16B C15B F2B 178(3) . . . . ?
C15B C16B C17B F4B -178(5) . . . . ?
C15B C16B C17B C18B -8(6) . . . . ?
F2A C15A C14A C13 -168(2) . . . . ?
F2A C15A C14A F1A -3(4) . . . . ?
F2A C15A C16A F3A -10(6) . . . . ?
F2A C15A C16A C17A -175(2) . . . . ?
C14A C13 C18A C17A 15(3) . . . . ?
C14A C13 C18A F5A -175(2) . . . . ?
C14A C15A C16A F3A 171(3) . . . . ?
C14A C15A C16A C17A 7(5) . . . . ?
F4A C17A C16A C15A 171(3) . . . . ?
F4A C17A C16A F3A 5(3) . . . . ?
C16A C15A C14A C13 11(5) . . . . ?
C16A C15A C14A F1A 176(3) . . . . ?
F5A C18A C17A F4A 8(3) . . . . ?
F5A C18A C17A C16A -170(2) . . . . ?
C18B C13 C14B F1B -174(2) . . . . ?
C18B C13 C14B C15B 7(3) . . . . ?
