#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:03:52 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573149.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_1573149
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
_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                 107.574(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.608(3)
_cell_length_b                   21.690(4)
_cell_length_c                   14.447(3)
_cell_measurement_reflns_used    2664
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      20.93
_cell_measurement_theta_min      2.38
_cell_volume                     4363.9(15)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.977
_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  0.1688
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50279
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.288
_diffrn_reflns_theta_min         2.380
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.8690.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.671
_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         0.643
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0706
_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)+(0.0574P)²+15.4422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4707
_reflns_number_total             7765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1_2H2O_120K_2H
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_original_cell_volume        4363.8(14)
_cod_database_code               1573149
_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) F3B(0.7) F4A(0.45)
 O5B(0.25) H5BA(0.25) H5BB(0.25) F4B(0.55) F3A(0.3) F5A(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:
 C11(H11), C14(H14), C3(H3), C13(H13), C15(H15), C10(H10), C8(H8), C36(H36),
 C16(H16), C6(H6), C7(H7), C4(H4), C5(H5), C35(H35), C9(H9), 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 0.71242(6) 0.52506(4) 0.71819(6) 0.0296(2) Uani 1 1 d . . . . .
Fe1 Fe 0.50471(6) 0.63117(5) 0.44086(6) 0.0317(3) Uani 1 1 d . . . . .
Cl1 Cl 1.01034(14) 0.73114(10) 0.59349(15) 0.0538(5) Uani 1 1 d . . . . .
F10 F 0.6293(3) 0.4245(2) 0.9027(3) 0.0608(13) Uani 1 1 d . . . . .
F6 F 0.8612(3) 0.5826(2) 0.9719(3) 0.0610(13) Uani 1 1 d . . . . .
F1 F 0.8193(3) 0.5942(3) 0.5430(3) 0.0715(16) Uani 1 1 d . . . . .
O5A O 0.8297(3) 0.8125(2) 0.8321(4) 0.0198(11) Uani 0.75 1 d . . P . .
H5AA H 0.775184 0.830925 0.825032 0.030 Uiso 0.75 1 d G . P . .
H5AB H 0.861432 0.817409 0.893081 0.030 Uiso 0.75 1 d G . P . .
N12 N 0.8128(3) 0.5881(3) 0.7343(4) 0.0312(13) Uani 1 1 d . . . . .
F9 F 0.5749(4) 0.4585(3) 1.0568(4) 0.0796(17) Uani 1 1 d . . . . .
N8 N 0.4255(4) 0.6179(3) 0.5302(4) 0.0323(13) Uani 1 1 d . . . . .
O3 O 1.0197(3) 0.7320(3) 0.6956(4) 0.0575(15) Uani 1 1 d . . . . .
N10 N 0.6527(4) 0.5917(3) 0.7702(4) 0.0325(13) Uani 1 1 d . . . . .
N15 N 0.7873(4) 0.4604(3) 0.6814(4) 0.0350(13) Uani 1 1 d . . . . .
N13 N 0.7708(4) 0.4884(3) 0.8475(4) 0.0340(13) Uani 1 1 d . . . . .
N9 N 0.6536(4) 0.5556(3) 0.5896(4) 0.0321(13) Uani 1 1 d . . . . .
F7 F 0.8102(4) 0.6130(3) 1.1292(4) 0.0854(17) Uani 1 1 d . . . . .
N3 N 0.4007(4) 0.6865(3) 0.3618(4) 0.0339(13) Uani 1 1 d . . . . .
N6 N 0.5589(4) 0.7048(3) 0.5203(4) 0.0373(14) Uani 1 1 d . . . . .
F2 F 0.9770(4) 0.5685(3) 0.4942(5) 0.098(2) Uani 1 1 d . . . . .
N5 N 0.4994(4) 0.7447(3) 0.5481(4) 0.0424(15) Uani 1 1 d . . . . .
F8 F 0.6643(4) 0.5527(3) 1.1711(3) 0.0881(18) Uani 1 1 d . . . . .
N2 N 0.3961(4) 0.5310(3) 0.3065(4) 0.0313(12) Uani 1 1 d . . . . .
N11 N 0.8437(4) 0.6937(3) 0.7642(4) 0.0390(14) Uani 1 1 d . . . . .
H11A H 0.898289 0.692070 0.750284 0.047 Uiso 1 1 calc R . . . .
H11B H 0.823892 0.728953 0.781623 0.047 Uiso 1 1 calc R . . . .
N7 N 0.3793(4) 0.6656(3) 0.5583(4) 0.0387(14) Uani 1 1 d . . . . .
N4 N 0.3571(4) 0.7265(3) 0.4079(4) 0.0401(14) Uani 1 1 d . . . . .
N1 N 0.6452(4) 0.6493(3) 0.3227(4) 0.0394(14) Uani 1 1 d . . . . .
O1 O 0.9173(4) 0.7076(3) 0.5403(4) 0.0732(18) Uani 1 1 d . . . . .
O2 O 1.0208(5) 0.7921(3) 0.5595(5) 0.085(2) Uani 1 1 d . . . . .
C11 C 0.4079(4) 0.5683(3) 0.5767(4) 0.0321(15) Uani 1 1 d . . . . .
H11 H 0.431266 0.528042 0.571464 0.039 Uiso 1 1 calc R . . . .
N14 N 0.8680(4) 0.4065(3) 0.9268(4) 0.0525(17) Uani 1 1 d . . . . .
H14A H 0.858666 0.414660 0.982909 0.063 Uiso 1 1 calc R . . . .
H14B H 0.904812 0.375310 0.921752 0.063 Uiso 1 1 calc R . . . .
C18 C 0.7920(4) 0.6438(3) 0.7592(4) 0.0324(16) Uani 1 1 d . . . . .
C17 C 0.7003(4) 0.6463(3) 0.7845(5) 0.0311(15) Uani 1 1 d . . . . .
C12 C 0.5984(4) 0.5826(3) 0.5274(4) 0.0282(15) Uani 1 1 d . . . . .
O4 O 1.0833(5) 0.6929(3) 0.5785(5) 0.088(2) Uani 1 1 d . . . . .
C14 C 0.5315(5) 0.6375(3) 0.8255(5) 0.0378(17) Uani 1 1 d . . . . .
H14 H 0.472548 0.633610 0.840010 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3516(5) 0.6885(3) 0.2676(5) 0.0375(17) Uani 1 1 d . . . . .
H3 H 0.367155 0.665611 0.218267 0.045 Uiso 1 1 calc R . . . .
C25 C 0.7447(5) 0.5035(3) 0.9319(5) 0.0385(17) Uani 1 1 d . . . . .
C2 C 0.4437(4) 0.5668(3) 0.3616(4) 0.0310(15) Uani 1 1 d . . . . .
C13 C 0.5695(4) 0.5872(3) 0.7912(5) 0.0358(17) Uani 1 1 d . . . . .
H13 H 0.536341 0.548986 0.782458 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5784(5) 0.6930(4) 0.8385(5) 0.0385(17) Uani 1 1 d . . . . .
H15 H 0.552530 0.727784 0.861925 0.046 Uiso 1 1 calc R . . . .
F5B F 0.9859(14) 0.5481(9) 0.8579(14) 0.067(5) Uani 0.5 1 d . . P A 2
C1 C 0.5896(5) 0.6431(3) 0.3641(5) 0.0349(16) Uani 1 1 d . . . . .
C10 C 0.3502(5) 0.5842(4) 0.6341(5) 0.0406(18) Uani 1 1 d . . . . .
H10 H 0.326487 0.557538 0.673702 0.049 Uiso 1 1 calc R . . . .
C8 C 0.6480(5) 0.7269(3) 0.5575(5) 0.0414(18) Uani 1 1 d . . . . .
H8 H 0.704174 0.708319 0.549952 0.050 Uiso 1 1 calc R . . . .
C32 C 0.8428(5) 0.4254(3) 0.7568(5) 0.0381(17) Uani 1 1 d . . . . .
C31 C 0.8272(5) 0.4406(3) 0.8507(5) 0.0363(16) Uani 1 1 d . . . . .
C36 C 0.7918(5) 0.4483(4) 0.5920(5) 0.0416(18) Uani 1 1 d . . . . .
H36 H 0.753563 0.471811 0.538907 0.050 Uiso 1 1 calc R . . . .
C16 C 0.6645(5) 0.6974(3) 0.8168(5) 0.0367(17) Uani 1 1 d . . . . .
H16 H 0.698222 0.735403 0.824391 0.044 Uiso 1 1 calc R . . . .
F3B F 1.1348(10) 0.5383(7) 0.6214(9) 0.081(4) Uani 0.7 1 d . . P B 1
C6 C 0.5526(6) 0.7903(3) 0.6025(5) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.528382 0.823375 0.631441 0.057 Uiso 1 1 calc R . . . .
C19 C 0.8976(5) 0.5799(3) 0.7092(5) 0.0413(18) Uani 1 1 d . . . . .
C7 C 0.6465(6) 0.7809(4) 0.6089(5) 0.049(2) Uani 1 1 d . . . . .
H7 H 0.699746 0.806020 0.641637 0.058 Uiso 1 1 calc R . . . .
C30 C 0.6725(5) 0.4731(4) 0.9561(5) 0.0458(19) Uani 1 1 d . . . . .
C4 C 0.2745(5) 0.7289(3) 0.2518(5) 0.0440(19) Uani 1 1 d . . . . .
H4 H 0.228434 0.738764 0.191595 0.053 Uiso 1 1 calc R . . . .
C5 C 0.2792(5) 0.7512(4) 0.3411(5) 0.0448(19) Uani 1 1 d . . . . .
H5 H 0.235233 0.779411 0.354621 0.054 Uiso 1 1 calc R . . . .
C35 C 0.8504(5) 0.4026(4) 0.5746(6) 0.0455(19) Uani 1 1 d . . . . .
H35 H 0.851008 0.394656 0.510125 0.055 Uiso 1 1 calc R . . . .
C20 C 0.8979(5) 0.5803(4) 0.6125(6) 0.046(2) Uani 1 1 d . . . . .
C9 C 0.3350(5) 0.6459(4) 0.6217(5) 0.0419(18) Uani 1 1 d . . . . .
H9 H 0.299212 0.670774 0.652578 0.050 Uiso 1 1 calc R . . . .
C29 C 0.6450(6) 0.4903(4) 1.0357(5) 0.052(2) Uani 1 1 d . . . . .
C26 C 0.7895(5) 0.5520(4) 0.9920(5) 0.0473(19) Uani 1 1 d . . . . .
C27 C 0.7621(7) 0.5685(4) 1.0707(5) 0.054(2) Uani 1 1 d . . . . .
C33 C 0.9044(6) 0.3807(4) 0.7438(7) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.944232 0.358287 0.797442 0.067 Uiso 1 1 calc R . . . .
C21 C 0.9799(7) 0.5679(4) 0.5882(8) 0.064(3) Uani 1 1 d . . . . .
C28 C 0.6899(7) 0.5377(4) 1.0923(6) 0.059(2) Uani 1 1 d . . . . .
F4A F 1.1587(12) 0.5702(12) 0.8512(15) 0.127(9) Uani 0.45 1 d . . P C 1
C34 C 0.9067(6) 0.3692(4) 0.6488(6) 0.057(2) Uani 1 1 d . . . . .
H34 H 0.947574 0.338070 0.637004 0.068 Uiso 1 1 calc R . . . .
C24 C 0.9820(6) 0.5657(6) 0.7756(7) 0.086(4) Uani 1 1 d . . . . .
B1 B 0.3919(6) 0.7302(4) 0.5179(6) 0.046(2) Uani 1 1 d . . . . .
H1 H 0.355770 0.762316 0.542357 0.055 Uiso 1 1 calc R . . . .
C22 C 1.0622(7) 0.5540(5) 0.6579(10) 0.083(4) Uani 1 1 d . . . . .
C23 C 1.0660(6) 0.5558(6) 0.7515(9) 0.103(5) Uani 1 1 d . . . . .
O5B O 1.0932(10) 0.6701(7) 0.8854(10) 0.016(3) Uani 0.25 1 d . . P . .
H5BA H 1.126821 0.702760 0.908716 0.024 Uiso 0.25 1 d G . P . .
H5BB H 1.038507 0.676068 0.896313 0.024 Uiso 0.25 1 d G . P . .
F4B F 1.1406(10) 0.5284(8) 0.8059(11) 0.098(5) Uani 0.55 1 d . . P C 2
F3A F 1.165(2) 0.5543(19) 0.673(3) 0.097(12) Uani 0.3 1 d . . P B 2
F5A F 0.9874(12) 0.5826(10) 0.8818(12) 0.095(8) Uani 0.5 1 d . . P A 1
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 94.3(2) . . ?
N10 Co1 N12 81.0(2) . . ?
N10 Co1 N13 92.9(2) . . ?
N15 Co1 N12 94.2(2) . . ?
N15 Co1 N10 172.3(2) . . ?
N15 Co1 N13 81.4(2) . . ?
N9 Co1 N12 88.5(2) . . ?
N9 Co1 N10 89.7(2) . . ?
N9 Co1 N15 96.2(2) . . ?
N9 Co1 N13 176.4(2) . . ?
N9 Co1 N2 86.3(2) . 3_666 ?
N2 Co1 N12 173.9(2) 3_666 . ?
N2 Co1 N10 95.7(2) 3_666 . ?
N2 Co1 N15 89.6(2) 3_666 . ?
N2 Co1 N13 91.0(2) 3_666 . ?
N8 Fe1 N3 88.1(2) . . ?
N6 Fe1 N8 87.1(2) . . ?
N6 Fe1 N3 87.1(2) . . ?
C12 Fe1 N8 86.4(2) . . ?
C12 Fe1 N3 173.4(2) . . ?
C12 Fe1 N6 89.0(2) . . ?
C12 Fe1 C1 89.5(3) . . ?
C2 Fe1 N8 91.5(2) . . ?
C2 Fe1 N3 87.6(3) . . ?
C2 Fe1 N6 174.6(3) . . ?
C2 Fe1 C12 96.1(3) . . ?
C2 Fe1 C1 91.1(3) . . ?
C1 Fe1 N8 175.4(2) . . ?
C1 Fe1 N3 95.8(3) . . ?
C1 Fe1 N6 90.7(3) . . ?
O1 Cl1 O3 109.5(3) . . ?
O2 Cl1 O3 110.6(4) . . ?
O2 Cl1 O1 109.0(4) . . ?
O4 Cl1 O3 108.7(4) . . ?
O4 Cl1 O1 110.1(4) . . ?
O4 Cl1 O2 108.9(4) . . ?
H5AA O5A H5AB 104.5 . . ?
C18 N12 Co1 116.3(4) . . ?
C18 N12 C19 118.6(6) . . ?
C19 N12 Co1 124.5(5) . . ?
N7 N8 Fe1 121.3(4) . . ?
C11 N8 Fe1 132.8(5) . . ?
C11 N8 N7 105.9(5) . . ?
C17 N10 Co1 115.9(4) . . ?
C13 N10 Co1 125.1(5) . . ?
C13 N10 C17 119.0(6) . . ?
C32 N15 Co1 115.3(4) . . ?
C36 N15 Co1 126.8(5) . . ?
C36 N15 C32 117.9(6) . . ?
C25 N13 Co1 124.7(4) . . ?
C31 N13 Co1 116.0(4) . . ?
C31 N13 C25 118.5(6) . . ?
C12 N9 Co1 157.5(5) . . ?
N4 N3 Fe1 119.3(4) . . ?
C3 N3 Fe1 133.1(5) . . ?
C3 N3 N4 106.9(5) . . ?
N5 N6 Fe1 120.0(4) . . ?
C8 N6 Fe1 133.6(5) . . ?
C8 N6 N5 106.4(6) . . ?
N6 N5 B1 118.3(6) . . ?
C6 N5 N6 109.2(6) . . ?
C6 N5 B1 132.4(7) . . ?
C2 N2 Co1 145.0(5) . 3_666 ?
H11A N11 H11B 120.0 . . ?
C18 N11 H11A 120.0 . . ?
C18 N11 H11B 120.0 . . ?
N8 N7 B1 116.7(6) . . ?
C9 N7 N8 110.3(6) . . ?
C9 N7 B1 132.9(6) . . ?
N3 N4 B1 119.2(6) . . ?
C5 N4 N3 108.6(6) . . ?
C5 N4 B1 131.7(6) . . ?
N8 C11 H11 124.9 . . ?
N8 C11 C10 110.2(6) . . ?
C10 C11 H11 124.9 . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N12 C18 C17 113.3(6) . . ?
N11 C18 N12 126.6(6) . . ?
N11 C18 C17 120.1(6) . . ?
N10 C17 C18 112.8(6) . . ?
N10 C17 C16 121.9(6) . . ?
C16 C17 C18 125.2(6) . . ?
N9 C12 Fe1 172.2(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.3(6) . . ?
N3 C3 H3 124.9 . . ?
N3 C3 C4 110.3(6) . . ?
C4 C3 H3 124.9 . . ?
C30 C25 N13 122.2(6) . . ?
C30 C25 C26 117.0(7) . . ?
C26 C25 N13 120.7(7) . . ?
N2 C2 Fe1 171.9(6) . . ?
N10 C13 C14 120.9(6) . . ?
N10 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(7) . . ?
C16 C15 H15 120.7 . . ?
N1 C1 Fe1 175.9(6) . . ?
C11 C10 H10 127.2 . . ?
C9 C10 C11 105.6(6) . . ?
C9 C10 H10 127.2 . . ?
N6 C8 H8 124.9 . . ?
N6 C8 C7 110.3(7) . . ?
C7 C8 H8 124.9 . . ?
N15 C32 C31 112.7(6) . . ?
N15 C32 C33 122.4(7) . . ?
C33 C32 C31 124.8(7) . . ?
N13 C31 C32 114.3(6) . . ?
N14 C31 N13 126.7(6) . . ?
N14 C31 C32 119.0(7) . . ?
N15 C36 H36 119.0 . . ?
N15 C36 C35 122.0(7) . . ?
C35 C36 H36 119.0 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N5 C6 H6 125.7 . . ?
N5 C6 C7 108.6(7) . . ?
C7 C6 H6 125.7 . . ?
C20 C19 N12 121.7(6) . . ?
C24 C19 N12 122.3(7) . . ?
C24 C19 C20 115.7(7) . . ?
C8 C7 H7 127.3 . . ?
C6 C7 C8 105.5(7) . . ?
C6 C7 H7 127.3 . . ?
F10 C30 C25 119.5(6) . . ?
F10 C30 C29 119.0(7) . . ?
C25 C30 C29 121.5(8) . . ?
C3 C4 H4 127.4 . . ?
C5 C4 C3 105.2(6) . . ?
C5 C4 H4 127.4 . . ?
N4 C5 H5 125.5 . . ?
C4 C5 N4 109.0(7) . . ?
C4 C5 H5 125.5 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(7) . . ?
C34 C35 H35 119.9 . . ?
F1 C20 C19 120.1(6) . . ?
F1 C20 C21 118.5(8) . . ?
C21 C20 C19 121.4(8) . . ?
N7 C9 C10 108.0(6) . . ?
N7 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
F9 C29 C30 119.0(8) . . ?
F9 C29 C28 121.0(8) . . ?
C28 C29 C30 119.9(8) . . ?
F6 C26 C25 119.2(7) . . ?
F6 C26 C27 119.7(7) . . ?
C27 C26 C25 121.1(8) . . ?
F7 C27 C26 119.1(9) . . ?
F7 C27 C28 120.5(8) . . ?
C28 C27 C26 120.3(8) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 117.9(8) . . ?
C34 C33 H33 121.0 . . ?
F2 C21 C20 119.5(9) . . ?
F2 C21 C22 120.3(8) . . ?
C22 C21 C20 120.1(9) . . ?
F8 C28 C29 119.3(9) . . ?
F8 C28 C27 120.5(9) . . ?
C29 C28 C27 120.1(8) . . ?
C35 C34 C33 119.5(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
F5B C24 C19 121.5(12) . . ?
F5B C24 C23 114.0(12) . . ?
C19 C24 C23 123.0(9) . . ?
C19 C24 F5A 114.2(9) . . ?
C23 C24 F5A 119.8(11) . . ?
N5 B1 N7 107.9(6) . . ?
N5 B1 H1 111.2 . . ?
N7 B1 H1 111.2 . . ?
N4 B1 N5 107.4(6) . . ?
N4 B1 N7 107.8(6) . . ?
N4 B1 H1 111.2 . . ?
C21 C22 F3B 112.9(11) . . ?
C21 C22 F3A 139.3(18) . . ?
C23 C22 F3B 126.8(11) . . ?
C23 C22 C21 120.3(8) . . ?
C23 C22 F3A 97.2(17) . . ?
C24 C23 F4A 107.5(12) . . ?
C22 C23 F4A 130.5(11) . . ?
C22 C23 C24 119.2(9) . . ?
F4B C23 C24 124.8(12) . . ?
F4B C23 C22 112.0(12) . . ?
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 N12 1.966(5) . ?
Co1 N10 1.952(6) . ?
Co1 N15 1.949(6) . ?
Co1 N13 1.971(5) . ?
Co1 N9 1.914(6) . ?
Co1 N2 1.944(6) 3_666 ?
Fe1 N8 1.997(5) . ?
Fe1 N3 2.001(5) . ?
Fe1 N6 1.986(6) . ?
Fe1 C12 1.874(7) . ?
Fe1 C2 1.853(7) . ?
Fe1 C1 1.914(7) . ?
Cl1 O3 1.440(5) . ?
Cl1 O1 1.438(6) . ?
Cl1 O2 1.435(6) . ?
Cl1 O4 1.418(6) . ?
F10 C30 1.347(9) . ?
F6 C26 1.342(9) . ?
F1 C20 1.312(9) . ?
O5A H5AA 0.8697 . ?
O5A H5AB 0.8696 . ?
N12 C18 1.322(8) . ?
N12 C19 1.404(8) . ?
F9 C29 1.344(9) . ?
N8 N7 1.363(7) . ?
N8 C11 1.334(8) . ?
N10 C17 1.357(8) . ?
N10 C13 1.342(8) . ?
N15 C32 1.373(9) . ?
N15 C36 1.339(8) . ?
N13 C25 1.422(8) . ?
N13 C31 1.315(9) . ?
N9 C12 1.168(8) . ?
F7 C27 1.335(9) . ?
N3 N4 1.363(7) . ?
N3 C3 1.334(8) . ?
N6 N5 1.370(8) . ?
N6 C8 1.337(8) . ?
F2 C21 1.345(10) . ?
N5 C6 1.353(9) . ?
N5 B1 1.531(11) . ?
F8 C28 1.341(9) . ?
N2 C2 1.178(8) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C18 1.310(8) . ?
N7 C9 1.341(8) . ?
N7 B1 1.549(11) . ?
N4 C5 1.360(9) . ?
N4 B1 1.518(10) . ?
N1 C1 1.152(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(9) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.310(9) . ?
C18 C17 1.493(9) . ?
C17 C16 1.366(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(9) . ?
C14 C15 1.369(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(10) . ?
C25 C30 1.374(10) . ?
C25 C26 1.396(10) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(9) . ?
F5B C24 1.23(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.360(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(10) . ?
C32 C31 1.481(9) . ?
C32 C33 1.374(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(10) . ?
C16 H16 0.9500 . ?
F3B C22 1.362(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.362(11) . ?
C19 C20 1.398(10) . ?
C19 C24 1.349(11) . ?
C7 H7 0.9500 . ?
C30 C29 1.379(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(10) . ?
C5 H5 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.349(11) . ?
C20 C21 1.373(11) . ?
C9 H9 0.9500 . ?
C29 C28 1.353(12) . ?
C26 C27 1.363(11) . ?
C27 C28 1.362(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.405(11) . ?
C21 C22 1.349(14) . ?
F4A C23 1.68(2) . ?
C34 H34 0.9500 . ?
C24 C23 1.390(12) . ?
C24 F5A 1.56(2) . ?
B1 H1 1.0000 . ?
C22 C23 1.338(15) . ?
C22 F3A 1.45(3) . ?
C23 F4B 1.280(16) . ?
O5B H5BA 0.8700 . ?
O5B H5BB 0.8701 . ?
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 -172.7(5) . . . . ?
Co1 N12 C18 C17 8.3(7) . . . . ?
Co1 N12 C19 C20 74.8(8) . . . . ?
Co1 N12 C19 C24 -99.2(9) . . . . ?
Co1 N10 C17 C18 -1.4(7) . . . . ?
Co1 N10 C17 C16 177.3(5) . . . . ?
Co1 N10 C13 C14 -178.3(5) . . . . ?
Co1 N15 C32 C31 5.3(7) . . . . ?
Co1 N15 C32 C33 -175.6(6) . . . . ?
Co1 N15 C36 C35 177.4(5) . . . . ?
Co1 N13 C25 C30 88.8(8) . . . . ?
Co1 N13 C25 C26 -88.5(7) . . . . ?
Co1 N13 C31 N14 -174.9(6) . . . . ?
Co1 N13 C31 C32 4.2(7) . . . . ?
Fe1 N8 N7 C9 -177.0(4) . . . . ?
Fe1 N8 N7 B1 -0.3(7) . . . . ?
Fe1 N8 C11 C10 177.5(5) . . . . ?
Fe1 N3 N4 C5 -169.8(4) . . . . ?
Fe1 N3 N4 B1 2.9(8) . . . . ?
Fe1 N3 C3 C4 169.0(5) . . . . ?
Fe1 N6 N5 C6 179.0(4) . . . . ?
Fe1 N6 N5 B1 1.2(8) . . . . ?
Fe1 N6 C8 C7 -179.7(5) . . . . ?
F10 C30 C29 F9 -0.9(10) . . . . ?
F10 C30 C29 C28 177.6(7) . . . . ?
F6 C26 C27 F7 -3.1(11) . . . . ?
F6 C26 C27 C28 -179.6(7) . . . . ?
F1 C20 C21 F2 -1.8(12) . . . . ?
F1 C20 C21 C22 179.4(8) . . . . ?
N12 C18 C17 N10 -4.5(8) . . . . ?
N12 C18 C17 C16 176.8(6) . . . . ?
N12 C19 C20 F1 6.3(11) . . . . ?
N12 C19 C20 C21 -175.3(7) . . . . ?
N12 C19 C24 F5B 13.7(19) . . . . ?
N12 C19 C24 C23 178.2(10) . . . . ?
N12 C19 C24 F5A -21.4(16) . . . . ?
F9 C29 C28 F8 0.4(11) . . . . ?
F9 C29 C28 C27 178.6(7) . . . . ?
N8 N7 C9 C10 -1.4(8) . . . . ?
N8 N7 B1 N5 -57.6(8) . . . . ?
N8 N7 B1 N4 58.1(8) . . . . ?
N8 C11 C10 C9 -1.0(8) . . . . ?
N10 C17 C16 C15 1.9(10) . . . . ?
N15 C32 C31 N13 -6.2(8) . . . . ?
N15 C32 C31 N14 173.0(6) . . . . ?
N15 C32 C33 C34 -2.8(11) . . . . ?
N15 C36 C35 C34 -1.2(11) . . . . ?
N13 C25 C30 F10 5.0(10) . . . . ?
N13 C25 C30 C29 -176.8(6) . . . . ?
N13 C25 C26 F6 -3.3(10) . . . . ?
N13 C25 C26 C27 177.1(7) . . . . ?
F7 C27 C28 F8 1.9(12) . . . . ?
F7 C27 C28 C29 -176.3(7) . . . . ?
N3 N4 C5 C4 -2.1(8) . . . . ?
N3 N4 B1 N5 55.9(8) . . . . ?
N3 N4 B1 N7 -60.1(8) . . . . ?
N3 C3 C4 C5 0.0(8) . . . . ?
N6 N5 C6 C7 1.1(8) . . . . ?
N6 N5 B1 N7 57.6(8) . . . . ?
N6 N5 B1 N4 -58.4(8) . . . . ?
N6 C8 C7 C6 0.8(8) . . . . ?
F2 C21 C22 F3B -3.5(15) . . . . ?
F2 C21 C22 C23 177.3(10) . . . . ?
F2 C21 C22 F3A 23(3) . . . . ?
N5 N6 C8 C7 -0.2(7) . . . . ?
N5 C6 C7 C8 -1.2(8) . . . . ?
N11 C18 C17 N10 176.4(5) . . . . ?
N11 C18 C17 C16 -2.2(10) . . . . ?
N7 N8 C11 C10 0.2(7) . . . . ?
N4 N3 C3 C4 -1.2(8) . . . . ?
C11 N8 N7 C9 0.7(7) . . . . ?
C11 N8 N7 B1 177.3(6) . . . . ?
C11 C10 C9 N7 1.4(8) . . . . ?
C18 N12 C19 C20 -96.5(8) . . . . ?
C18 N12 C19 C24 89.5(10) . . . . ?
C18 C17 C16 C15 -179.5(6) . . . . ?
C17 N10 C13 C14 1.1(9) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C3 N3 N4 C5 2.1(7) . . . . ?
C3 N3 N4 B1 174.8(6) . . . . ?
C3 C4 C5 N4 1.3(8) . . . . ?
C25 N13 C31 N14 -4.5(10) . . . . ?
C25 N13 C31 C32 174.7(6) . . . . ?
C25 C30 C29 F9 -179.0(7) . . . . ?
C25 C30 C29 C28 -0.6(11) . . . . ?
C25 C26 C27 F7 176.4(7) . . . . ?
C25 C26 C27 C28 0.0(12) . . . . ?
C13 N10 C17 C18 179.2(5) . . . . ?
C13 N10 C17 C16 -2.1(9) . . . . ?
C13 C14 C15 C16 -0.1(10) . . . . ?
C15 C14 C13 N10 0.0(10) . . . . ?
F5B C24 C23 C22 158.7(14) . . . . ?
F5B C24 C23 F4B 3(2) . . . . ?
C8 N6 N5 C6 -0.6(7) . . . . ?
C8 N6 N5 B1 -178.4(6) . . . . ?
C32 N15 C36 C35 -0.5(10) . . . . ?
C32 C33 C34 C35 1.1(12) . . . . ?
C31 N13 C25 C30 -80.7(8) . . . . ?
C31 N13 C25 C26 102.0(8) . . . . ?
C31 C32 C33 C34 176.1(7) . . . . ?
C36 N15 C32 C31 -176.6(6) . . . . ?
C36 N15 C32 C33 2.5(10) . . . . ?
C36 C35 C34 C33 0.8(12) . . . . ?
F3B C22 C23 F4A 30(2) . . . . ?
F3B C22 C23 C24 -172.4(13) . . . . ?
C6 N5 B1 N7 -119.6(8) . . . . ?
C6 N5 B1 N4 124.4(8) . . . . ?
C19 N12 C18 N11 -0.7(10) . . . . ?
C19 N12 C18 C17 -179.7(5) . . . . ?
C19 C20 C21 F2 179.8(7) . . . . ?
C19 C20 C21 C22 1.0(13) . . . . ?
C19 C24 C23 F4A 155.8(13) . . . . ?
C19 C24 C23 C22 -7(2) . . . . ?
C19 C24 C23 F4B -162.4(15) . . . . ?
C30 C25 C26 F6 179.2(6) . . . . ?
C30 C25 C26 C27 -0.3(11) . . . . ?
C30 C29 C28 F8 -178.1(7) . . . . ?
C30 C29 C28 C27 0.2(12) . . . . ?
C5 N4 B1 N5 -133.3(8) . . . . ?
C5 N4 B1 N7 110.7(8) . . . . ?
C20 C19 C24 F5B -160.6(13) . . . . ?
C20 C19 C24 C23 3.9(16) . . . . ?
C20 C19 C24 F5A 164.3(12) . . . . ?
C20 C21 C22 F3B 175.3(10) . . . . ?
C20 C21 C22 C23 -4.0(16) . . . . ?
C20 C21 C22 F3A -158(3) . . . . ?
C9 N7 B1 N5 118.0(8) . . . . ?
C9 N7 B1 N4 -126.3(8) . . . . ?
C26 C25 C30 F10 -177.6(6) . . . . ?
C26 C25 C30 C29 0.6(11) . . . . ?
C26 C27 C28 F8 178.3(7) . . . . ?
C26 C27 C28 C29 0.1(12) . . . . ?
C33 C32 C31 N13 174.8(7) . . . . ?
C33 C32 C31 N14 -6.0(11) . . . . ?
C21 C22 C23 F4A -151.4(15) . . . . ?
C21 C22 C23 C24 6.7(19) . . . . ?
C21 C22 C23 F4B 165.2(12) . . . . ?
C24 C19 C20 F1 -179.3(8) . . . . ?
C24 C19 C20 C21 -0.9(12) . . . . ?
B1 N5 C6 C7 178.5(7) . . . . ?
B1 N7 C9 C10 -177.2(7) . . . . ?
B1 N4 C5 C4 -173.6(7) . . . . ?
F3A C22 C23 C24 170.3(19) . . . . ?
F3A C22 C23 F4B -31(2) . . . . ?
F5A C24 C23 F4A -3.6(18) . . . . ?
F5A C24 C23 C22 -166.3(14) . . . . ?
