#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:03:52 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298099 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/31/1573153.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_1573153
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                 107.492(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.618(3)
_cell_length_b                   21.998(4)
_cell_length_c                   14.513(3)
_cell_measurement_reflns_used    2725
_cell_measurement_temperature    168.00
_cell_measurement_theta_max      18.10
_cell_measurement_theta_min      2.36
_cell_volume                     4451.1(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      168.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1675
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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            56611
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.164
_diffrn_reflns_theta_max         25.164
_diffrn_reflns_theta_min         2.359
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.8540.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.638
_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         0.575
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         7923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0684
_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)+(0.0675P)²+10.5901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4560
_reflns_number_total             7923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1_2H2O_168K_2H
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_database_code               1573153
_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) F4B(0.7) F1A(0.5) F3B(0.4)
 F1B(0.5) F2A(0.5) C22B(0.5) C20A(0.5) F2B(0.5) C21B(0.5) O5B(0.25) H5BA(0.25)
 H5BB(0.25) F3A(0.6) F4A(0.3) C21A(0.5) C20B(0.5) C22A(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), C3(H3), C8(H8), C10(H10), C36(H36), C16(H16), C14(H14), C13(H13),
 C7(H7), C15(H15), C6(H6), C9(H9), C4(H4), C35(H35), 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 0.71400(5) 0.52337(4) 0.71836(6) 0.0359(2) Uani 1 1 d . . . . .
Fe1 Fe 0.50630(6) 0.63311(4) 0.44136(6) 0.0399(3) Uani 1 1 d . . . . .
Cl1 Cl 1.01199(17) 0.72956(11) 0.59240(17) 0.0782(6) Uani 1 1 d . . . . .
F10 F 0.6321(3) 0.4209(2) 0.9028(3) 0.0863(15) Uani 1 1 d . . . . .
N12 N 0.8158(3) 0.5886(3) 0.7348(4) 0.0415(13) Uani 1 1 d . . . . .
N9 N 0.6536(4) 0.5547(2) 0.5848(4) 0.0397(12) Uani 1 1 d . . . . .
F6 F 0.8613(4) 0.5771(2) 0.9741(4) 0.0843(15) Uani 1 1 d . . . . .
O5A O 0.8310(3) 0.8115(2) 0.8301(4) 0.0324(12) Uani 0.75 1 d . . P A 1
H5AA H 0.772456 0.824539 0.818658 0.049 Uiso 0.75 1 d G . P A 1
H5AB H 0.859791 0.812252 0.892069 0.049 Uiso 0.75 1 d G . P A 1
N8 N 0.4276(3) 0.6200(2) 0.5301(4) 0.0395(12) Uani 1 1 d . . . . .
N10 N 0.6550(3) 0.5917(2) 0.7728(4) 0.0406(13) Uani 1 1 d . . . . .
N6 N 0.5624(4) 0.7048(2) 0.5204(4) 0.0450(13) Uani 1 1 d . . . . .
N15 N 0.7930(4) 0.4564(3) 0.6848(4) 0.0490(15) Uani 1 1 d . . . . .
N2 N 0.4004(4) 0.5326(2) 0.3090(4) 0.0423(13) Uani 1 1 d . . . . .
N13 N 0.7733(3) 0.4844(2) 0.8496(4) 0.0434(13) Uani 1 1 d . . . . .
N3 N 0.4029(4) 0.6870(2) 0.3634(4) 0.0448(13) Uani 1 1 d . . . . .
N7 N 0.3828(4) 0.6672(3) 0.5580(4) 0.0488(14) Uani 1 1 d . . . . .
N11 N 0.8453(4) 0.6926(3) 0.7647(4) 0.0496(14) Uani 1 1 d . . . . .
H11A H 0.899697 0.691310 0.750434 0.060 Uiso 1 1 calc R . . . .
H11B H 0.825249 0.727171 0.782305 0.060 Uiso 1 1 calc R . . . .
N4 N 0.3600(4) 0.7272(3) 0.4087(4) 0.0543(15) Uani 1 1 d . . . . .
F9 F 0.5736(4) 0.4555(3) 1.0536(4) 0.112(2) Uani 1 1 d . . . . .
O4 O 1.0179(4) 0.7308(3) 0.6919(4) 0.0803(17) Uani 1 1 d . . . . .
F5 F 0.8222(4) 0.5927(3) 0.5453(4) 0.113(2) Uani 1 1 d . . . . .
N1 N 0.6440(4) 0.6496(3) 0.3201(4) 0.0540(15) Uani 1 1 d . . . . .
C12 C 0.5995(4) 0.5828(3) 0.5255(4) 0.0379(15) Uani 1 1 d . . . . .
N5 N 0.5042(4) 0.7443(3) 0.5492(4) 0.0553(15) Uani 1 1 d . . . . .
F7 F 0.8050(5) 0.6087(3) 1.1267(4) 0.120(2) Uani 1 1 d . . . . .
C18 C 0.7942(4) 0.6429(3) 0.7599(4) 0.0397(15) Uani 1 1 d . . . . .
F8 F 0.6588(5) 0.5488(3) 1.1660(4) 0.132(3) Uani 1 1 d . . . . .
C17 C 0.7026(4) 0.6461(3) 0.7863(4) 0.0404(15) Uani 1 1 d . . . . .
C1 C 0.5902(4) 0.6434(3) 0.3633(5) 0.0435(16) Uani 1 1 d . . . . .
C11 C 0.4090(4) 0.5709(3) 0.5747(5) 0.0428(16) Uani 1 1 d . . . . .
H11 H 0.432136 0.531221 0.568528 0.051 Uiso 1 1 calc R . . . .
N14 N 0.8696(4) 0.4034(3) 0.9275(5) 0.0639(17) Uani 1 1 d . . . . .
H14A H 0.860031 0.411157 0.983383 0.077 Uiso 1 1 calc R . . . .
H14B H 0.906296 0.372647 0.922240 0.077 Uiso 1 1 calc R . . . .
C2 C 0.4465(4) 0.5687(3) 0.3618(4) 0.0395(15) Uani 1 1 d . . . . .
C3 C 0.3532(5) 0.6888(3) 0.2700(5) 0.0495(18) Uani 1 1 d . . . . .
H3 H 0.368021 0.665749 0.220964 0.059 Uiso 1 1 calc R . . . .
C8 C 0.6508(5) 0.7262(3) 0.5557(5) 0.0518(18) Uani 1 1 d . . . . .
H8 H 0.706456 0.707623 0.547344 0.062 Uiso 1 1 calc R . . . .
C10 C 0.3508(5) 0.5858(3) 0.6318(5) 0.0497(17) Uani 1 1 d . . . . .
H10 H 0.326610 0.559218 0.670454 0.060 Uiso 1 1 calc R . . . .
C32 C 0.8475(5) 0.4226(3) 0.7599(6) 0.0487(17) Uani 1 1 d . . . . .
C36 C 0.7991(5) 0.4442(3) 0.5959(5) 0.0552(19) Uani 1 1 d . . . . .
H36 H 0.762532 0.467947 0.542959 0.066 Uiso 1 1 calc R . . . .
C16 C 0.6669(4) 0.6970(3) 0.8169(5) 0.0460(16) Uani 1 1 d . . . . .
H16 H 0.700726 0.734455 0.823598 0.055 Uiso 1 1 calc R . . . .
C14 C 0.5333(5) 0.6391(3) 0.8266(5) 0.0504(18) Uani 1 1 d . . . . .
H14 H 0.474167 0.635899 0.840804 0.060 Uiso 1 1 calc R . . . .
C13 C 0.5716(4) 0.5882(3) 0.7940(5) 0.0490(18) Uani 1 1 d . . . . .
H13 H 0.538295 0.550539 0.786631 0.059 Uiso 1 1 calc R . . . .
F4B F 0.9701(6) 0.5727(5) 0.4853(7) 0.092(3) Uani 0.7 1 d . . P B 2
C25 C 0.7472(5) 0.4986(3) 0.9333(5) 0.0504(17) Uani 1 1 d . . . . .
C7 C 0.6508(6) 0.7797(3) 0.6069(5) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.704602 0.804184 0.638809 0.078 Uiso 1 1 calc R . . . .
C31 C 0.8291(5) 0.4376(3) 0.8520(5) 0.0477(17) Uani 1 1 d . . . . .
C15 C 0.5807(5) 0.6936(3) 0.8381(5) 0.0526(18) Uani 1 1 d . . . . .
H15 H 0.554923 0.728347 0.860185 0.063 Uiso 1 1 calc R . . . .
C19 C 0.9013(5) 0.5806(3) 0.7095(6) 0.058(2) Uani 1 1 d . . . . .
C24 C 0.9008(6) 0.5795(4) 0.6141(7) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.5572(7) 0.7897(3) 0.6013(5) 0.066(2) Uani 1 1 d . . . . .
H6 H 0.533436 0.822804 0.629331 0.079 Uiso 1 1 calc R . . . .
C9 C 0.3360(5) 0.6469(3) 0.6200(5) 0.0539(19) Uani 1 1 d . . . . .
H9 H 0.299230 0.671158 0.650070 0.065 Uiso 1 1 calc R . . . .
C4 C 0.2771(5) 0.7290(3) 0.2542(6) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.230778 0.738656 0.194395 0.070 Uiso 1 1 calc R . . . .
C30 C 0.6751(5) 0.4685(4) 0.9561(5) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.8565(6) 0.3985(4) 0.5791(7) 0.072(2) Uani 1 1 d . . . . .
H35 H 0.856580 0.389461 0.515129 0.086 Uiso 1 1 calc R . . . .
O1 O 0.9232(5) 0.7049(4) 0.5385(5) 0.126(3) Uani 1 1 d . . . . .
C5 C 0.2831(5) 0.7518(3) 0.3437(6) 0.0579(19) Uani 1 1 d . . . . .
H5 H 0.240138 0.780272 0.357602 0.069 Uiso 1 1 calc R . . . .
C26 C 0.7902(6) 0.5469(4) 0.9921(5) 0.062(2) Uani 1 1 d . . . . .
F1A F 0.9852(5) 0.5442(5) 0.8547(7) 0.067(3) Uani 0.5 1 d . . P B 2
C33 C 0.9094(6) 0.3780(3) 0.7484(7) 0.072(2) Uani 1 1 d . . . . .
H33 H 0.948298 0.356059 0.802411 0.087 Uiso 1 1 calc R . . . .
O3 O 1.0886(6) 0.6926(4) 0.5840(7) 0.158(4) Uani 1 1 d . . . . .
C34 C 0.9134(7) 0.3662(4) 0.6558(8) 0.083(3) Uani 1 1 d . . . . .
H34 H 0.955507 0.335859 0.645525 0.099 Uiso 1 1 calc R . . . .
C29 C 0.6434(6) 0.4862(5) 1.0336(6) 0.075(3) Uani 1 1 d . . . . .
O2 O 1.0237(7) 0.7877(4) 0.5573(6) 0.149(3) Uani 1 1 d . . . . .
F3B F 1.1726(12) 0.5542(10) 0.6833(17) 0.127(7) Uani 0.4 1 d . . P B 1
C28 C 0.6875(8) 0.5340(5) 1.0884(6) 0.082(3) Uani 1 1 d . . . . .
B1 B 0.3954(7) 0.7317(4) 0.5193(6) 0.059(2) Uani 1 1 d . . . . .
H1 H 0.360006 0.763464 0.544263 0.071 Uiso 1 1 calc R . . . .
C27 C 0.7613(8) 0.5638(4) 1.0704(6) 0.079(3) Uani 1 1 d . . . . .
C23 C 0.9823(10) 0.5676(5) 0.5909(13) 0.102(4) Uani 1 1 d . . . . .
F1B F 0.9924(6) 0.5982(7) 0.8862(8) 0.094(4) Uani 0.5 1 d . . P B 1
F2A F 1.1400(8) 0.5250(8) 0.7961(10) 0.120(5) Uani 0.5 1 d . . P B 2
C22B C 1.0783(18) 0.5626(12) 0.689(2) 0.073(7) Uiso 0.5 1 d . . P B 1
C20A C 0.9816(11) 0.5543(8) 0.7616(12) 0.044(4) Uani 0.5 1 d . . P B 2
F2B F 1.1615(7) 0.5810(9) 0.8594(12) 0.142(6) Uani 0.5 1 d . . P B 1
C21B C 1.0828(13) 0.5757(10) 0.773(2) 0.093(10) Uani 0.5 1 d . . P B 1
O5B O 1.0988(11) 0.6725(7) 0.8867(10) 0.033(4) Uani 0.25 1 d . . P C 2
H5BA H 1.094914 0.704085 0.921314 0.049 Uiso 0.25 1 d G . P C 2
H5BB H 1.079813 0.685614 0.827368 0.049 Uiso 0.25 1 d G . P C 2
F3A F 1.1319(8) 0.5378(6) 0.6121(9) 0.101(4) Uani 0.6 1 d . . P B 2
F4A F 1.0168(19) 0.5474(11) 0.5453(16) 0.091(7) Uani 0.3 1 d . . P B 1
C21A C 1.0582(13) 0.5419(9) 0.7354(19) 0.069(6) Uani 0.5 1 d . . P B 2
C20B C 0.9925(13) 0.5885(9) 0.7942(17) 0.062(5) Uani 0.5 1 d . . P B 1
C22A C 1.0524(13) 0.5507(8) 0.6367(13) 0.046(4) 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 95.6(2) . . ?
N9 Co1 N12 88.0(2) . . ?
N9 Co1 N10 90.3(2) . . ?
N9 Co1 N15 97.8(2) . . ?
N9 Co1 N2 85.5(2) . 3_666 ?
N9 Co1 N13 175.2(2) . . ?
N10 Co1 N12 79.1(2) . . ?
N10 Co1 N15 169.9(2) . . ?
N10 Co1 N2 96.0(2) . 3_666 ?
N10 Co1 N13 93.5(2) . . ?
N15 Co1 N12 95.3(2) . . ?
N15 Co1 N13 78.7(2) . . ?
N2 Co1 N12 171.8(2) 3_666 . ?
N2 Co1 N15 90.5(2) 3_666 . ?
N2 Co1 N13 91.3(2) 3_666 . ?
N6 Fe1 N8 87.7(2) . . ?
N6 Fe1 N3 88.1(2) . . ?
N3 Fe1 N8 88.0(2) . . ?
C12 Fe1 N8 86.6(2) . . ?
C12 Fe1 N6 90.0(2) . . ?
C12 Fe1 N3 174.4(2) . . ?
C12 Fe1 C1 89.2(3) . . ?
C1 Fe1 N8 175.7(2) . . ?
C1 Fe1 N6 91.2(2) . . ?
C1 Fe1 N3 96.1(2) . . ?
C2 Fe1 N8 92.1(2) . . ?
C2 Fe1 N6 176.1(3) . . ?
C2 Fe1 N3 88.1(2) . . ?
C2 Fe1 C12 93.9(3) . . ?
C2 Fe1 C1 89.3(3) . . ?
O1 Cl1 O4 109.7(4) . . ?
O1 Cl1 O3 110.6(5) . . ?
O3 Cl1 O4 106.9(5) . . ?
O2 Cl1 O4 111.9(5) . . ?
O2 Cl1 O1 110.0(5) . . ?
O2 Cl1 O3 107.8(6) . . ?
C18 N12 Co1 116.5(4) . . ?
C18 N12 C19 119.3(6) . . ?
C19 N12 Co1 123.7(5) . . ?
C12 N9 Co1 155.6(5) . . ?
H5AA O5A H5AB 109.5 . . ?
N7 N8 Fe1 120.6(4) . . ?
C11 N8 Fe1 132.5(4) . . ?
C11 N8 N7 106.9(5) . . ?
C17 N10 Co1 116.8(4) . . ?
C13 N10 Co1 124.9(5) . . ?
C13 N10 C17 118.4(6) . . ?
N5 N6 Fe1 119.7(4) . . ?
C8 N6 Fe1 134.0(5) . . ?
C8 N6 N5 106.3(6) . . ?
C32 N15 Co1 116.5(4) . . ?
C36 N15 Co1 125.7(5) . . ?
C36 N15 C32 117.8(6) . . ?
C2 N2 Co1 145.7(5) . 3_666 ?
C25 N13 Co1 124.3(4) . . ?
C31 N13 Co1 116.4(5) . . ?
C31 N13 C25 118.6(6) . . ?
N4 N3 Fe1 119.7(4) . . ?
C3 N3 Fe1 133.3(5) . . ?
C3 N3 N4 106.5(6) . . ?
N8 N7 C9 109.3(6) . . ?
N8 N7 B1 118.1(6) . . ?
C9 N7 B1 132.5(6) . . ?
H11A N11 H11B 120.0 . . ?
C18 N11 H11A 120.0 . . ?
C18 N11 H11B 120.0 . . ?
N3 N4 B1 119.1(6) . . ?
C5 N4 N3 109.4(6) . . ?
C5 N4 B1 131.0(7) . . ?
N9 C12 Fe1 172.8(5) . . ?
N6 N5 B1 119.0(5) . . ?
C6 N5 N6 109.6(6) . . ?
C6 N5 B1 131.3(7) . . ?
N12 C18 C17 114.9(6) . . ?
N11 C18 N12 126.2(6) . . ?
N11 C18 C17 119.0(6) . . ?
N10 C17 C18 112.2(6) . . ?
C16 C17 N10 122.4(6) . . ?
C16 C17 C18 125.4(6) . . ?
N1 C1 Fe1 177.0(6) . . ?
N8 C11 H11 124.8 . . ?
N8 C11 C10 110.4(6) . . ?
C10 C11 H11 124.8 . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N2 C2 Fe1 172.5(6) . . ?
N3 C3 H3 124.7 . . ?
N3 C3 C4 110.6(7) . . ?
C4 C3 H3 124.7 . . ?
N6 C8 H8 124.7 . . ?
N6 C8 C7 110.5(7) . . ?
C7 C8 H8 124.7 . . ?
C11 C10 H10 127.4 . . ?
C9 C10 C11 105.1(6) . . ?
C9 C10 H10 127.4 . . ?
N15 C32 C31 112.4(6) . . ?
N15 C32 C33 122.7(7) . . ?
C33 C32 C31 124.9(7) . . ?
N15 C36 H36 118.8 . . ?
N15 C36 C35 122.3(8) . . ?
C35 C36 H36 118.8 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.3(6) . . ?
C15 C16 H16 120.4 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.3(6) . . ?
N10 C13 C14 120.9(6) . . ?
N10 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C30 C25 N13 121.8(6) . . ?
C30 C25 C26 117.5(7) . . ?
C26 C25 N13 120.5(7) . . ?
C8 C7 H7 127.3 . . ?
C6 C7 C8 105.3(7) . . ?
C6 C7 H7 127.3 . . ?
N13 C31 N14 126.5(7) . . ?
N13 C31 C32 115.6(6) . . ?
N14 C31 C32 117.9(6) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 C16 118.8(7) . . ?
C14 C15 H15 120.6 . . ?
N12 C19 C20B 113.7(9) . . ?
C24 C19 N12 121.5(7) . . ?
C24 C19 C20B 123.2(9) . . ?
C20A C19 N12 127.3(9) . . ?
C20A C19 C24 107.6(9) . . ?
F5 C24 C19 120.0(6) . . ?
F5 C24 C23 119.2(11) . . ?
C23 C24 C19 120.8(11) . . ?
N5 C6 C7 108.2(7) . . ?
N5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
N7 C9 C10 108.3(6) . . ?
N7 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
C3 C4 H4 127.6 . . ?
C5 C4 C3 104.9(6) . . ?
C5 C4 H4 127.6 . . ?
F10 C30 C25 120.0(7) . . ?
F10 C30 C29 118.2(8) . . ?
C25 C30 C29 121.8(8) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 C36 119.2(8) . . ?
C34 C35 H35 120.4 . . ?
N4 C5 C4 108.6(7) . . ?
N4 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
F6 C26 C25 120.0(7) . . ?
F6 C26 C27 118.8(8) . . ?
C27 C26 C25 121.2(9) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(9) . . ?
C34 C33 H33 121.0 . . ?
C35 C34 C33 119.9(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
F9 C29 C30 119.8(9) . . ?
F9 C29 C28 121.8(9) . . ?
C28 C29 C30 118.3(9) . . ?
F8 C28 C29 117.5(11) . . ?
C27 C28 F8 120.5(10) . . ?
C27 C28 C29 121.9(8) . . ?
N7 B1 H1 112.0 . . ?
N4 B1 N7 106.2(6) . . ?
N4 B1 N5 107.5(6) . . ?
N4 B1 H1 112.0 . . ?
N5 B1 N7 106.6(6) . . ?
N5 B1 H1 112.0 . . ?
F7 C27 C26 120.1(10) . . ?
F7 C27 C28 120.7(9) . . ?
C28 C27 C26 119.3(9) . . ?
C24 C23 F4B 113.5(13) . . ?
C24 C23 C22B 112.2(14) . . ?
F4A C23 C24 150(2) . . ?
F4A C23 C22B 94(2) . . ?
C22A C23 F4B 116.5(14) . . ?
C22A C23 C24 129.8(19) . . ?
F3B C22B C23 123(2) . . ?
C21B C22B F3B 109(2) . . ?
C21B C22B C23 127(2) . . ?
C19 C20A F1A 113.8(13) . . ?
C21A C20A C19 127.7(16) . . ?
C21A C20A F1A 118.3(15) . . ?
C22B C21B F2B 133(2) . . ?
C22B C21B C20B 118(2) . . ?
F2B C21B C20B 110(2) . . ?
H5BA O5B H5BB 104.5 . . ?
F2A C21A C20A 123(2) . . ?
F2A C21A C22A 118.8(17) . . ?
C20A C21A C22A 117.7(17) . . ?
F1B C20B C19 123.5(13) . . ?
F1B C20B C21B 120(2) . . ?
C21B C20B C19 116(2) . . ?
C23 C22A F3A 129.1(18) . . ?
C23 C22A C21A 114.5(18) . . ?
F3A C22A C21A 116.4(16) . . ?
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 2.030(5) . ?
Co1 N9 1.996(6) . ?
Co1 N10 2.010(5) . ?
Co1 N15 2.020(6) . ?
Co1 N2 2.017(5) 3_666 ?
Co1 N13 2.030(5) . ?
Fe1 N8 1.990(5) . ?
Fe1 N6 1.977(5) . ?
Fe1 N3 1.986(6) . ?
Fe1 C12 1.890(7) . ?
Fe1 C1 1.917(7) . ?
Fe1 C2 1.871(7) . ?
Cl1 O4 1.420(6) . ?
Cl1 O1 1.407(6) . ?
Cl1 O3 1.418(7) . ?
Cl1 O2 1.406(7) . ?
F10 C30 1.339(9) . ?
N12 C18 1.314(8) . ?
N12 C19 1.416(8) . ?
N9 C12 1.157(7) . ?
F6 C26 1.324(9) . ?
O5A H5AA 0.8697 . ?
O5A H5AB 0.8704 . ?
N8 N7 1.353(7) . ?
N8 C11 1.328(8) . ?
N10 C17 1.369(8) . ?
N10 C13 1.346(7) . ?
N6 N5 1.367(8) . ?
N6 C8 1.326(8) . ?
N15 C32 1.361(9) . ?
N15 C36 1.347(8) . ?
N2 C2 1.167(7) . ?
N13 C25 1.415(8) . ?
N13 C31 1.308(8) . ?
N3 N4 1.361(7) . ?
N3 C3 1.333(8) . ?
N7 C9 1.359(8) . ?
N7 B1 1.557(10) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C18 1.314(8) . ?
N4 C5 1.344(9) . ?
N4 B1 1.535(10) . ?
F9 C29 1.327(10) . ?
F5 C24 1.309(10) . ?
N1 C1 1.152(8) . ?
N5 C6 1.348(8) . ?
N5 B1 1.542(11) . ?
F7 C27 1.319(10) . ?
C18 C17 1.501(8) . ?
F8 C28 1.356(9) . ?
C17 C16 1.365(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(9) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.314(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.364(10) . ?
C32 C31 1.478(9) . ?
C32 C33 1.377(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.377(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(9) . ?
C14 C15 1.369(9) . ?
C13 H13 0.9500 . ?
F4B C23 1.493(19) . ?
C25 C30 1.367(10) . ?
C25 C26 1.389(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.365(11) . ?
C15 H15 0.9500 . ?
C19 C24 1.382(11) . ?
C19 C20A 1.324(17) . ?
C19 C20B 1.53(2) . ?
C24 C23 1.357(12) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.371(10) . ?
C30 C29 1.394(11) . ?
C35 H35 0.9500 . ?
C35 C34 1.370(12) . ?
C5 H5 0.9500 . ?
C26 C27 1.377(11) . ?
F1A C20A 1.354(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(11) . ?
C34 H34 0.9500 . ?
C29 C28 1.359(13) . ?
F3B C22B 1.42(3) . ?
C28 C27 1.352(13) . ?
B1 H1 1.0000 . ?
C23 C22B 1.67(3) . ?
C23 F4A 1.04(2) . ?
C23 C22A 1.105(18) . ?
F1B C20B 1.35(2) . ?
F2A C21A 1.31(2) . ?
C22B C21B 1.24(4) . ?
C20A C21A 1.31(2) . ?
F2B C21B 1.43(3) . ?
C21B C20B 1.47(3) . ?
O5B H5BA 0.8698 . ?
O5B H5BB 0.8702 . ?
F3A C22A 1.35(2) . ?
C21A C22A 1.42(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 N12 C18 N11 -172.7(5) . . . . ?
Co1 N12 C18 C17 8.3(7) . . . . ?
Co1 N12 C19 C24 73.4(8) . . . . ?
Co1 N12 C19 C20A -82.6(14) . . . . ?
Co1 N12 C19 C20B -120.2(9) . . . . ?
Co1 N10 C17 C18 -2.0(6) . . . . ?
Co1 N10 C17 C16 175.7(5) . . . . ?
Co1 N10 C13 C14 -176.4(5) . . . . ?
Co1 N15 C32 C31 6.5(7) . . . . ?
Co1 N15 C32 C33 -175.7(5) . . . . ?
Co1 N15 C36 C35 178.4(5) . . . . ?
Co1 N13 C25 C30 89.4(8) . . . . ?
Co1 N13 C25 C26 -86.2(7) . . . . ?
Co1 N13 C31 N14 -175.3(6) . . . . ?
Co1 N13 C31 C32 4.7(7) . . . . ?
Fe1 N8 N7 C9 -178.5(4) . . . . ?
Fe1 N8 N7 B1 -0.5(7) . . . . ?
Fe1 N8 C11 C10 178.5(4) . . . . ?
Fe1 N6 N5 C6 -179.6(5) . . . . ?
Fe1 N6 N5 B1 0.1(8) . . . . ?
Fe1 N6 C8 C7 179.5(5) . . . . ?
Fe1 N3 N4 C5 -170.4(4) . . . . ?
Fe1 N3 N4 B1 2.4(8) . . . . ?
Fe1 N3 C3 C4 169.7(5) . . . . ?
F10 C30 C29 F9 1.1(11) . . . . ?
F10 C30 C29 C28 179.3(7) . . . . ?
N12 C18 C17 N10 -4.2(7) . . . . ?
N12 C18 C17 C16 178.2(6) . . . . ?
N12 C19 C24 F5 7.5(12) . . . . ?
N12 C19 C24 C23 -175.4(8) . . . . ?
N12 C19 C20A F1A -12(2) . . . . ?
N12 C19 C20A C21A 173.5(18) . . . . ?
N12 C19 C20B F1B 4(2) . . . . ?
N12 C19 C20B C21B 175.3(13) . . . . ?
F6 C26 C27 F7 -0.9(12) . . . . ?
F6 C26 C27 C28 178.8(7) . . . . ?
N8 N7 C9 C10 -0.2(7) . . . . ?
N8 N7 B1 N4 57.7(8) . . . . ?
N8 N7 B1 N5 -56.7(8) . . . . ?
N8 C11 C10 C9 -0.6(7) . . . . ?
N10 C17 C16 C15 2.0(10) . . . . ?
N6 N5 C6 C7 -0.2(8) . . . . ?
N6 N5 B1 N7 57.2(8) . . . . ?
N6 N5 B1 N4 -56.4(8) . . . . ?
N6 C8 C7 C6 0.4(8) . . . . ?
N15 C32 C31 N13 -7.3(8) . . . . ?
N15 C32 C31 N14 172.7(6) . . . . ?
N15 C32 C33 C34 -2.3(11) . . . . ?
N15 C36 C35 C34 -3.5(11) . . . . ?
N13 C25 C30 F10 5.3(11) . . . . ?
N13 C25 C30 C29 -173.9(7) . . . . ?
N13 C25 C26 F6 -5.3(10) . . . . ?
N13 C25 C26 C27 175.8(7) . . . . ?
N3 N4 C5 C4 -1.9(8) . . . . ?
N3 N4 B1 N7 -59.0(8) . . . . ?
N3 N4 B1 N5 54.8(8) . . . . ?
N3 C3 C4 C5 0.1(8) . . . . ?
N7 N8 C11 C10 0.5(7) . . . . ?
N11 C18 C17 N10 176.8(5) . . . . ?
N11 C18 C17 C16 -0.9(9) . . . . ?
N4 N3 C3 C4 -1.2(7) . . . . ?
F9 C29 C28 F8 1.1(12) . . . . ?
F9 C29 C28 C27 177.3(8) . . . . ?
F5 C24 C23 F4B 1.3(12) . . . . ?
F5 C24 C23 C22B 171.1(12) . . . . ?
F5 C24 C23 F4A -40(5) . . . . ?
F5 C24 C23 C22A -172.1(16) . . . . ?
N5 N6 C8 C7 -0.5(7) . . . . ?
C18 N12 C19 C24 -98.3(8) . . . . ?
C18 N12 C19 C20A 105.7(13) . . . . ?
C18 N12 C19 C20B 68.1(11) . . . . ?
C18 C17 C16 C15 179.4(6) . . . . ?
F8 C28 C27 F7 -1.6(13) . . . . ?
F8 C28 C27 C26 178.7(7) . . . . ?
C17 N10 C13 C14 1.6(9) . . . . ?
C17 C16 C15 C14 -0.7(10) . . . . ?
C11 N8 N7 C9 -0.2(7) . . . . ?
C11 N8 N7 B1 177.8(6) . . . . ?
C11 C10 C9 N7 0.5(8) . . . . ?
C3 N3 N4 C5 1.9(7) . . . . ?
C3 N3 N4 B1 174.7(6) . . . . ?
C3 C4 C5 N4 1.1(8) . . . . ?
C8 N6 N5 C6 0.4(7) . . . . ?
C8 N6 N5 B1 -179.9(6) . . . . ?
C8 C7 C6 N5 -0.2(8) . . . . ?
C32 N15 C36 C35 1.2(9) . . . . ?
C32 C33 C34 C35 -0.1(12) . . . . ?
C36 N15 C32 C31 -176.0(5) . . . . ?
C36 N15 C32 C33 1.7(9) . . . . ?
C36 C35 C34 C33 2.9(12) . . . . ?
C13 N10 C17 C18 179.8(5) . . . . ?
C13 N10 C17 C16 -2.5(9) . . . . ?
C13 C14 C15 C16 -0.1(10) . . . . ?
F4B C23 C22A F3A 5(3) . . . . ?
F4B C23 C22A C21A -175.2(14) . . . . ?
C25 N13 C31 N14 -4.5(10) . . . . ?
C25 N13 C31 C32 175.5(6) . . . . ?
C25 C30 C29 F9 -179.6(7) . . . . ?
C25 C30 C29 C28 -1.4(12) . . . . ?
C25 C26 C27 F7 178.1(7) . . . . ?
C25 C26 C27 C28 -2.3(12) . . . . ?
C31 N13 C25 C30 -80.7(8) . . . . ?
C31 N13 C25 C26 103.7(8) . . . . ?
C31 C32 C33 C34 175.2(7) . . . . ?
C15 C14 C13 N10 -0.4(10) . . . . ?
C19 N12 C18 N11 -0.4(10) . . . . ?
C19 N12 C18 C17 -179.4(6) . . . . ?
C19 C24 C23 F4B -175.8(8) . . . . ?
C19 C24 C23 C22B -6.0(15) . . . . ?
C19 C24 C23 F4A 143(4) . . . . ?
C19 C24 C23 C22A 11(2) . . . . ?
C19 C20A C21A F2A 168.3(18) . . . . ?
C19 C20A C21A C22A -8(4) . . . . ?
C24 C19 C20A F1A -170.9(12) . . . . ?
C24 C19 C20A C21A 15(3) . . . . ?
C24 C19 C20B F1B 170.3(14) . . . . ?
C24 C19 C20B C21B -19(2) . . . . ?
C24 C23 C22B F3B -176.0(19) . . . . ?
C24 C23 C22B C21B -10(3) . . . . ?
C24 C23 C22A F3A 178.3(14) . . . . ?
C24 C23 C22A C21A -2(3) . . . . ?
C6 N5 B1 N7 -123.2(8) . . . . ?
C6 N5 B1 N4 123.2(8) . . . . ?
C9 N7 B1 N4 -124.8(7) . . . . ?
C9 N7 B1 N5 120.8(8) . . . . ?
C30 C25 C26 F6 179.0(7) . . . . ?
C30 C25 C26 C27 0.1(11) . . . . ?
C30 C29 C28 F8 -177.0(7) . . . . ?
C30 C29 C28 C27 -0.9(13) . . . . ?
C5 N4 B1 N7 112.0(8) . . . . ?
C5 N4 B1 N5 -134.2(7) . . . . ?
C26 C25 C30 F10 -179.0(6) . . . . ?
C26 C25 C30 C29 1.8(11) . . . . ?
F1A C20A C21A F2A -6(3) . . . . ?
F1A C20A C21A C22A 177.9(17) . . . . ?
C33 C32 C31 N13 175.1(6) . . . . ?
C33 C32 C31 N14 -5.0(10) . . . . ?
C29 C28 C27 F7 -177.7(8) . . . . ?
C29 C28 C27 C26 2.7(13) . . . . ?
F3B C22B C21B F2B -3(4) . . . . ?
F3B C22B C21B C20B 178.0(18) . . . . ?
B1 N7 C9 C10 -177.8(7) . . . . ?
B1 N4 C5 C4 -173.6(7) . . . . ?
B1 N5 C6 C7 -179.8(7) . . . . ?
C23 C22B C21B F2B -170.7(18) . . . . ?
C23 C22B C21B C20B 10(4) . . . . ?
F2A C21A C22A C23 -176.5(19) . . . . ?
F2A C21A C22A F3A 3(3) . . . . ?
C22B C21B C20B C19 3(3) . . . . ?
C22B C21B C20B F1B 175(2) . . . . ?
C20A C19 C24 F5 167.7(11) . . . . ?
C20A C19 C24 C23 -15.2(14) . . . . ?
C20A C21A C22A C23 0(3) . . . . ?
C20A C21A C22A F3A 179.8(18) . . . . ?
F2B C21B C20B C19 -176.3(15) . . . . ?
F2B C21B C20B F1B -5(3) . . . . ?
F4A C23 C22B F3B 19(3) . . . . ?
F4A C23 C22B C21B -175(3) . . . . ?
C20B C19 C24 F5 -157.5(11) . . . . ?
C20B C19 C24 C23 19.6(15) . . . . ?
