#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:03:52 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573147.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_1573147
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                 107.475(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5597(12)
_cell_length_b                   22.1504(16)
_cell_length_c                   14.5863(12)
_cell_measurement_reflns_used    5734
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      23.91
_cell_measurement_theta_min      2.35
_cell_volume                     4487.0(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      168.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0595
_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            56870
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.350
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0900 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.8939.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.625
_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         0.482
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         7924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0592
_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)+(0.0637P)²+7.8168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5567
_reflns_number_total             7924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1_2H2O_168K_1C
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_database_code               1573147
_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(0.8) H5AA(0.8) H5AB(0.8) F2B(0.35) F5A(0.5) F3B(0.3) F5B(0.5)
 C21B(0.4) C22B(0.35) F4A(0.5) C24A(0.5) F4B(0.5) C23A(0.55) O5B(0.2) H5BA(0.2)
 H5BB(0.2) F3A(0.7) F2A(0.65) C23B(0.45) C24B(0.5) C21A(0.6) C22A(0.65)
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:
 C15(H15), C3(H3), C11(H11), C16(H16), C13(H13), C36(H36), C10(H10), C14(H14),
 C9(H9), C8(H8), C35(H35), C7(H7), C6(H6), C4(H4), 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 0.71498(4) 0.52288(3) 0.71798(4) 0.03528(18) Uani 1 1 d . . . . .
Fe1 Fe 0.50764(5) 0.63368(3) 0.44118(5) 0.03747(19) Uani 1 1 d . . . . .
Cl1 Cl 1.01361(13) 0.72829(8) 0.59306(13) 0.0789(5) Uani 1 1 d . . . . .
N12 N 0.8177(3) 0.58864(18) 0.7358(3) 0.0418(9) Uani 1 1 d . . . . .
F6 F 0.8611(3) 0.57553(17) 0.9741(3) 0.0910(12) Uani 1 1 d . . . . .
N2 N 0.4015(3) 0.53249(17) 0.3108(3) 0.0407(9) Uani 1 1 d . . . . .
N15 N 0.7960(3) 0.45519(19) 0.6851(3) 0.0479(11) Uani 1 1 d . . . . .
N9 N 0.6545(3) 0.55434(18) 0.5826(3) 0.0417(9) Uani 1 1 d . . . . .
N10 N 0.6554(3) 0.59219(17) 0.7728(3) 0.0389(9) Uani 1 1 d . . . . .
F10 F 0.6325(3) 0.41911(19) 0.9020(3) 0.0861(12) Uani 1 1 d . . . . .
O5A O 0.8335(3) 0.81085(19) 0.8317(3) 0.0440(10) Uani 0.8 1 d . . P A 1
H5AA H 0.779184 0.829077 0.827092 0.066 Uiso 0.8 1 d G . P A 1
H5AB H 0.859927 0.805751 0.893167 0.066 Uiso 0.8 1 d G . P A 1
N3 N 0.4047(3) 0.68760(18) 0.3641(3) 0.0432(10) Uani 1 1 d . . . . .
N8 N 0.4286(3) 0.62064(18) 0.5296(3) 0.0406(9) Uani 1 1 d . . . . .
N13 N 0.7742(3) 0.48271(17) 0.8500(3) 0.0444(10) Uani 1 1 d . . . . .
N4 N 0.3617(3) 0.72735(19) 0.4091(3) 0.0527(11) Uani 1 1 d . . . . .
N6 N 0.5643(3) 0.70493(18) 0.5199(3) 0.0453(10) Uani 1 1 d . . . . .
F9 F 0.5719(3) 0.4535(3) 1.0507(3) 0.1214(18) Uani 1 1 d . . . . .
N1 N 0.6453(3) 0.6499(2) 0.3201(3) 0.0537(11) Uani 1 1 d . . . . .
N7 N 0.3837(3) 0.66770(19) 0.5572(3) 0.0499(11) Uani 1 1 d . . . . .
N11 N 0.8474(3) 0.69204(19) 0.7652(3) 0.0504(11) Uani 1 1 d . . . . .
H11A H 0.901556 0.690833 0.750229 0.060 Uiso 1 1 calc R . . . .
H11B H 0.827352 0.726345 0.782939 0.060 Uiso 1 1 calc R . . . .
C12 C 0.6013(3) 0.5829(2) 0.5239(3) 0.0374(11) Uani 1 1 d . . . . .
C17 C 0.7040(3) 0.6453(2) 0.7856(3) 0.0374(11) Uani 1 1 d . . . . .
C18 C 0.7958(3) 0.6422(2) 0.7610(3) 0.0390(11) Uani 1 1 d . . . . .
C2 C 0.4471(3) 0.5692(2) 0.3615(3) 0.0366(10) Uani 1 1 d . . . . .
O3 O 1.0181(3) 0.7302(2) 0.6918(3) 0.0860(14) Uani 1 1 d . . . . .
C1 C 0.5914(4) 0.6442(2) 0.3630(3) 0.0412(11) Uani 1 1 d . . . . .
C15 C 0.5822(4) 0.6932(2) 0.8379(4) 0.0500(13) Uani 1 1 d . . . . .
H15 H 0.556698 0.727849 0.859911 0.060 Uiso 1 1 calc R . . . .
N5 N 0.5059(4) 0.74396(19) 0.5482(3) 0.0542(11) Uani 1 1 d . . . . .
N14 N 0.8697(4) 0.4017(2) 0.9279(4) 0.0690(14) Uani 1 1 d . . . . .
H14A H 0.859082 0.409387 0.983087 0.083 Uiso 1 1 calc R . . . .
H14B H 0.906555 0.371139 0.923138 0.083 Uiso 1 1 calc R . . . .
F8 F 0.6553(5) 0.5472(3) 1.1618(3) 0.149(2) Uani 1 1 d . . . . .
C3 C 0.3546(4) 0.6893(2) 0.2705(4) 0.0484(13) Uani 1 1 d . . . . .
H3 H 0.369096 0.666116 0.221862 0.058 Uiso 1 1 calc R . . . .
C11 C 0.4093(3) 0.5713(2) 0.5734(3) 0.0441(12) Uani 1 1 d . . . . .
H11 H 0.431912 0.531724 0.566986 0.053 Uiso 1 1 calc R . . . .
F1 F 0.8230(3) 0.5925(3) 0.5453(3) 0.127(2) Uani 1 1 d . . . . .
C16 C 0.6692(4) 0.6965(2) 0.8169(4) 0.0458(12) Uani 1 1 d . . . . .
H16 H 0.703884 0.733402 0.824085 0.055 Uiso 1 1 calc R . . . .
C13 C 0.5722(3) 0.5897(2) 0.7941(3) 0.0457(12) Uani 1 1 d . . . . .
H13 H 0.538399 0.552423 0.786796 0.055 Uiso 1 1 calc R . . . .
C36 C 0.8023(4) 0.4424(3) 0.5977(4) 0.0585(15) Uani 1 1 d . . . . .
H36 H 0.765637 0.465397 0.544244 0.070 Uiso 1 1 calc R . . . .
F7 F 0.8022(5) 0.6069(2) 1.1244(3) 0.134(2) Uani 1 1 d . . . . .
C32 C 0.8484(4) 0.4215(2) 0.7607(4) 0.0515(13) Uani 1 1 d . . . . .
C10 C 0.3509(4) 0.5869(3) 0.6297(4) 0.0530(13) Uani 1 1 d . . . . .
H10 H 0.326370 0.560706 0.668419 0.064 Uiso 1 1 calc R . . . .
C14 C 0.5338(4) 0.6394(2) 0.8263(4) 0.0500(13) Uani 1 1 d . . . . .
H14 H 0.474372 0.636338 0.840327 0.060 Uiso 1 1 calc R . . . .
C25 C 0.7475(4) 0.4963(2) 0.9331(4) 0.0511(13) Uani 1 1 d . . . . .
F2B F 1.0259(16) 0.5464(7) 0.5512(17) 0.116(7) Uani 0.35 1 d . . P B 2
C31 C 0.8304(4) 0.4360(2) 0.8526(4) 0.0509(13) Uani 1 1 d . . . . .
C9 C 0.3361(4) 0.6477(3) 0.6179(4) 0.0572(14) Uani 1 1 d . . . . .
H9 H 0.298804 0.671817 0.647229 0.069 Uiso 1 1 calc R . . . .
C8 C 0.6537(4) 0.7254(2) 0.5547(3) 0.0529(14) Uani 1 1 d . . . . .
H8 H 0.709102 0.706572 0.545998 0.063 Uiso 1 1 calc R . . . .
C35 C 0.8609(5) 0.3964(3) 0.5827(6) 0.075(2) Uani 1 1 d . . . . .
H35 H 0.862480 0.387456 0.519493 0.090 Uiso 1 1 calc R . . . .
C7 C 0.6542(5) 0.7788(3) 0.6061(4) 0.0661(17) Uani 1 1 d . . . . .
H7 H 0.708389 0.802766 0.638268 0.079 Uiso 1 1 calc R . . . .
C19 C 0.9038(4) 0.5809(3) 0.7111(5) 0.0641(17) Uani 1 1 d . . . . .
C30 C 0.6744(4) 0.4669(3) 0.9543(4) 0.0622(15) Uani 1 1 d . . . . .
C6 C 0.5598(6) 0.7890(3) 0.6003(4) 0.0690(18) Uani 1 1 d . . . . .
H6 H 0.536245 0.822128 0.627988 0.083 Uiso 1 1 calc R . . . .
C4 C 0.2786(4) 0.7296(3) 0.2546(4) 0.0604(15) Uani 1 1 d . . . . .
H4 H 0.232142 0.739310 0.195213 0.072 Uiso 1 1 calc R . . . .
C5 C 0.2854(4) 0.7523(3) 0.3435(5) 0.0628(16) Uani 1 1 d . . . . .
H5 H 0.243004 0.781225 0.356987 0.075 Uiso 1 1 calc R . . . .
C33 C 0.9117(5) 0.3770(3) 0.7512(6) 0.077(2) Uani 1 1 d . . . . .
H33 H 0.950764 0.355865 0.805561 0.093 Uiso 1 1 calc R . . . .
C26 C 0.7893(5) 0.5449(3) 0.9913(4) 0.0646(17) Uani 1 1 d . . . . .
C20 C 0.9019(5) 0.5786(3) 0.6135(6) 0.075(2) Uani 1 1 d . . . . .
O1 O 0.9256(5) 0.7023(3) 0.5390(4) 0.134(2) Uani 1 1 d . . . . .
C29 C 0.6423(5) 0.4840(4) 1.0317(5) 0.080(2) Uani 1 1 d . . . . .
F5A F 0.9871(5) 0.5440(5) 0.8528(6) 0.085(2) Uani 0.5 1 d . . P B 1
O4 O 1.0920(5) 0.6920(3) 0.5864(6) 0.157(3) Uani 1 1 d . . . . .
O2 O 1.0260(6) 0.7853(3) 0.5576(5) 0.157(3) Uani 1 1 d . . . . .
B1 B 0.3970(5) 0.7313(3) 0.5189(5) 0.0578(17) Uani 1 1 d . . . . .
H1 H 0.361652 0.762930 0.543801 0.069 Uiso 1 1 calc R . . . .
F3B F 1.1844(11) 0.5580(9) 0.7031(16) 0.121(6) Uani 0.3 1 d . . P B 2
C34 C 0.9161(6) 0.3643(3) 0.6587(6) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.957515 0.333437 0.649056 0.104 Uiso 1 1 calc R . . . .
C28 C 0.6859(7) 0.5321(4) 1.0868(5) 0.087(3) Uani 1 1 d . . . . .
F5B F 0.9927(5) 0.6018(5) 0.8892(7) 0.101(3) Uani 0.5 1 d . . P B 2
C27 C 0.7593(7) 0.5625(3) 1.0676(5) 0.084(2) Uani 1 1 d . . . . .
C21B C 1.015(2) 0.5620(11) 0.628(2) 0.065(7) Uani 0.4 1 d . . P B 2
C22B C 1.093(2) 0.5678(12) 0.713(2) 0.078(8) Uiso 0.35 1 d . . P B 2
F4A F 1.1431(6) 0.5245(7) 0.7929(9) 0.160(6) Uani 0.5 1 d . . P B 1
C24A C 0.9828(10) 0.5534(8) 0.7598(10) 0.061(4) Uani 0.5 1 d . . P B 1
F4B F 1.1655(6) 0.5883(7) 0.8702(10) 0.152(5) Uani 0.5 1 d . . P B 2
C23A C 1.0616(11) 0.5411(9) 0.7298(14) 0.088(5) Uani 0.55 1 d . . P B 1
O5B O 1.1006(10) 0.6720(7) 0.8845(10) 0.032(3) Uani 0.2 1 d . . P C 2
H5BA H 1.095936 0.704618 0.916007 0.048 Uiso 0.2 1 d G . P C 2
H5BB H 1.077232 0.682143 0.824307 0.048 Uiso 0.2 1 d G . P C 2
F3A F 1.1355(6) 0.5379(4) 0.6129(8) 0.139(3) Uani 0.7 1 d . . P B 1
F2A F 0.9692(6) 0.5729(4) 0.4845(6) 0.095(2) Uani 0.65 1 d . . P B 1
C23B C 1.0843(13) 0.5795(10) 0.7900(18) 0.093(6) Uani 0.45 1 d . . P B 2
C24B C 0.9949(11) 0.5879(8) 0.8007(14) 0.072(4) Uani 0.5 1 d . . P B 2
C21A C 0.9733(10) 0.5689(6) 0.5764(11) 0.055(3) Uani 0.6 1 d . . P B 1
C22A C 1.0602(12) 0.5519(8) 0.6479(15) 0.074(5) Uani 0.65 1 d . . P B 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 N15 95.76(16) . . ?
N12 Co1 N13 95.94(15) . . ?
N2 Co1 N12 171.14(16) 3_666 . ?
N2 Co1 N15 90.75(16) 3_666 . ?
N2 Co1 N10 96.24(15) 3_666 . ?
N2 Co1 N13 91.26(15) 3_666 . ?
N15 Co1 N13 78.13(17) . . ?
N9 Co1 N12 88.07(16) . . ?
N9 Co1 N2 85.10(15) . 3_666 ?
N9 Co1 N15 97.78(17) . . ?
N9 Co1 N10 90.68(15) . . ?
N9 Co1 N13 174.51(16) . . ?
N10 Co1 N12 78.18(15) . . ?
N10 Co1 N15 169.47(17) . . ?
N10 Co1 N13 93.81(15) . . ?
N3 Fe1 N8 88.23(17) . . ?
N6 Fe1 N3 87.79(17) . . ?
N6 Fe1 N8 87.78(16) . . ?
C12 Fe1 N3 174.96(18) . . ?
C12 Fe1 N8 86.97(17) . . ?
C12 Fe1 N6 90.52(18) . . ?
C12 Fe1 C1 89.21(19) . . ?
C2 Fe1 N3 88.43(18) . . ?
C2 Fe1 N8 92.02(17) . . ?
C2 Fe1 N6 176.22(19) . . ?
C2 Fe1 C12 93.24(19) . . ?
C2 Fe1 C1 89.33(19) . . ?
C1 Fe1 N3 95.57(18) . . ?
C1 Fe1 N8 176.01(19) . . ?
C1 Fe1 N6 91.12(19) . . ?
O1 Cl1 O3 109.6(4) . . ?
O1 Cl1 O4 110.1(4) . . ?
O4 Cl1 O3 107.0(4) . . ?
O2 Cl1 O3 112.1(4) . . ?
O2 Cl1 O1 111.0(4) . . ?
O2 Cl1 O4 106.9(5) . . ?
C18 N12 Co1 116.8(3) . . ?
C18 N12 C19 119.4(4) . . ?
C19 N12 Co1 123.4(4) . . ?
C2 N2 Co1 146.6(4) . 3_666 ?
C36 N15 Co1 126.0(4) . . ?
C36 N15 C32 118.4(5) . . ?
C32 N15 Co1 115.6(3) . . ?
C12 N9 Co1 155.3(4) . . ?
C17 N10 Co1 116.2(3) . . ?
C13 N10 Co1 125.5(3) . . ?
C13 N10 C17 118.3(4) . . ?
H5AA O5A H5AB 104.4 . . ?
N4 N3 Fe1 119.8(3) . . ?
C3 N3 Fe1 133.0(4) . . ?
C3 N3 N4 106.5(4) . . ?
N7 N8 Fe1 120.4(3) . . ?
C11 N8 Fe1 132.3(3) . . ?
C11 N8 N7 107.4(4) . . ?
C25 N13 Co1 124.3(3) . . ?
C31 N13 Co1 116.8(4) . . ?
C31 N13 C25 118.2(5) . . ?
N3 N4 B1 118.9(4) . . ?
C5 N4 N3 108.9(5) . . ?
C5 N4 B1 131.7(5) . . ?
N5 N6 Fe1 119.5(3) . . ?
C8 N6 Fe1 133.2(4) . . ?
C8 N6 N5 107.3(4) . . ?
N8 N7 B1 118.0(4) . . ?
C9 N7 N8 109.3(4) . . ?
C9 N7 B1 132.7(5) . . ?
H11A N11 H11B 120.0 . . ?
C18 N11 H11A 120.0 . . ?
C18 N11 H11B 120.0 . . ?
N9 C12 Fe1 172.1(4) . . ?
N10 C17 C18 113.3(4) . . ?
N10 C17 C16 122.1(4) . . ?
C16 C17 C18 124.6(4) . . ?
N12 C18 N11 125.8(4) . . ?
N12 C18 C17 115.0(4) . . ?
N11 C18 C17 119.1(4) . . ?
N2 C2 Fe1 173.4(4) . . ?
N1 C1 Fe1 176.6(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(5) . . ?
N6 N5 B1 119.1(4) . . ?
C6 N5 N6 109.2(5) . . ?
C6 N5 B1 131.7(5) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N3 C3 H3 124.7 . . ?
N3 C3 C4 110.6(5) . . ?
C4 C3 H3 124.7 . . ?
N8 C11 H11 125.3 . . ?
N8 C11 C10 109.4(5) . . ?
C10 C11 H11 125.3 . . ?
C17 C16 C15 118.7(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N10 C13 H13 118.9 . . ?
N10 C13 C14 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
N15 C36 H36 119.1 . . ?
N15 C36 C35 121.9(6) . . ?
C35 C36 H36 119.1 . . ?
N15 C32 C31 114.1(5) . . ?
N15 C32 C33 122.5(5) . . ?
C33 C32 C31 123.4(6) . . ?
C11 C10 H10 127.1 . . ?
C9 C10 C11 105.7(5) . . ?
C9 C10 H10 127.1 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C30 C25 N13 121.9(5) . . ?
C30 C25 C26 117.4(5) . . ?
C26 C25 N13 120.4(5) . . ?
N13 C31 N14 126.2(5) . . ?
N13 C31 C32 115.0(5) . . ?
N14 C31 C32 118.8(5) . . ?
N7 C9 C10 108.3(5) . . ?
N7 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
N6 C8 H8 125.0 . . ?
N6 C8 C7 109.9(6) . . ?
C7 C8 H8 125.0 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C8 C7 H7 127.4 . . ?
C6 C7 C8 105.2(5) . . ?
C6 C7 H7 127.4 . . ?
N12 C19 C20 120.6(6) . . ?
N12 C19 C24B 111.6(7) . . ?
C20 C19 C24B 126.8(8) . . ?
C24A C19 N12 128.3(8) . . ?
C24A C19 C20 106.2(8) . . ?
F10 C30 C25 120.2(5) . . ?
F10 C30 C29 117.9(6) . . ?
C25 C30 C29 121.8(6) . . ?
N5 C6 C7 108.3(6) . . ?
N5 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
C3 C4 H4 127.7 . . ?
C5 C4 C3 104.6(5) . . ?
C5 C4 H4 127.7 . . ?
N4 C5 C4 109.4(5) . . ?
N4 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
C32 C33 H33 121.1 . . ?
C32 C33 C34 117.7(7) . . ?
C34 C33 H33 121.1 . . ?
F6 C26 C25 120.2(5) . . ?
F6 C26 C27 117.9(6) . . ?
C27 C26 C25 121.9(7) . . ?
F1 C20 C19 120.2(5) . . ?
F1 C20 C21B 140.2(13) . . ?
F1 C20 C21A 110.1(9) . . ?
C19 C20 C21B 99.4(13) . . ?
C21A C20 C19 129.4(10) . . ?
F9 C29 C30 119.9(8) . . ?
F9 C29 C28 121.7(7) . . ?
C28 C29 C30 118.4(7) . . ?
N4 B1 N7 106.6(4) . . ?
N4 B1 N5 107.2(5) . . ?
N4 B1 H1 111.8 . . ?
N7 B1 H1 111.8 . . ?
N5 B1 N7 107.2(5) . . ?
N5 B1 H1 111.8 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
F8 C28 C29 117.6(9) . . ?
F8 C28 C27 121.2(9) . . ?
C27 C28 C29 121.2(6) . . ?
F7 C27 C26 121.1(9) . . ?
F7 C27 C28 119.6(7) . . ?
C28 C27 C26 119.3(7) . . ?
F2B C21B C20 110(3) . . ?
F2B C21B C22B 122(3) . . ?
C22B C21B C20 127(2) . . ?
F3B C22B C21B 116(3) . . ?
C23B C22B F3B 120(3) . . ?
C23B C22B C21B 124(2) . . ?
C19 C24A F5A 112.7(11) . . ?
C19 C24A C23A 127.0(12) . . ?
F5A C24A C23A 119.8(12) . . ?
F4A C23A C24A 119.8(16) . . ?
C22A C23A F4A 119.3(16) . . ?
C22A C23A C24A 120.4(14) . . ?
H5BA O5B H5BB 104.5 . . ?
C22B C23B F4B 121(2) . . ?
C22B C23B C24B 121(3) . . ?
C24B C23B F4B 119(2) . . ?
F5B C24B C19 124.7(10) . . ?
F5B C24B C23B 116.1(18) . . ?
C23B C24B C19 119.2(18) . . ?
C20 C21A F2A 126.8(13) . . ?
C20 C21A C22A 112.1(14) . . ?
F2A C21A C22A 121.1(13) . . ?
C23A C22A F3A 122.8(15) . . ?
C23A C22A C21A 121.4(15) . . ?
F3A C22A C21A 114.8(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 2.047(4) . ?
Co1 N2 2.032(4) 3_666 ?
Co1 N15 2.052(4) . ?
Co1 N9 2.028(4) . ?
Co1 N10 2.041(4) . ?
Co1 N13 2.061(4) . ?
Fe1 N3 1.981(4) . ?
Fe1 N8 1.991(4) . ?
Fe1 N6 1.980(4) . ?
Fe1 C12 1.896(5) . ?
Fe1 C2 1.885(5) . ?
Fe1 C1 1.918(5) . ?
Cl1 O3 1.423(5) . ?
Cl1 O1 1.410(5) . ?
Cl1 O4 1.423(6) . ?
Cl1 O2 1.397(6) . ?
N12 C18 1.308(6) . ?
N12 C19 1.415(6) . ?
F6 C26 1.332(8) . ?
N2 C2 1.163(6) . ?
N15 C36 1.336(6) . ?
N15 C32 1.360(7) . ?
N9 C12 1.155(6) . ?
N10 C17 1.357(6) . ?
N10 C13 1.340(6) . ?
F10 C30 1.340(7) . ?
O5A H5AA 0.8723 . ?
O5A H5AB 0.8705 . ?
N3 N4 1.358(6) . ?
N3 C3 1.341(6) . ?
N8 N7 1.354(5) . ?
N8 C11 1.338(6) . ?
N13 C25 1.412(6) . ?
N13 C31 1.313(6) . ?
N4 C5 1.348(7) . ?
N4 B1 1.531(8) . ?
N6 N5 1.360(6) . ?
N6 C8 1.326(6) . ?
F9 C29 1.325(8) . ?
N1 C1 1.148(6) . ?
N7 C9 1.352(6) . ?
N7 B1 1.549(8) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C18 1.327(6) . ?
C17 C18 1.486(6) . ?
C17 C16 1.374(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(7) . ?
C15 C14 1.368(7) . ?
N5 C6 1.353(7) . ?
N5 B1 1.539(8) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.316(7) . ?
F8 C28 1.342(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(7) . ?
F1 C20 1.311(9) . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.379(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(8) . ?
F7 C27 1.318(8) . ?
C32 C31 1.476(7) . ?
C32 C33 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.368(8) . ?
C14 H14 0.9500 . ?
C25 C30 1.361(8) . ?
C25 C26 1.391(8) . ?
F2B C21B 1.23(3) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.400(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.358(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.370(9) . ?
C19 C20 1.416(10) . ?
C19 C24A 1.307(14) . ?
C19 C24B 1.57(2) . ?
C30 C29 1.398(8) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.366(9) . ?
C5 H5 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.398(10) . ?
C26 C27 1.369(9) . ?
C20 C21B 1.64(3) . ?
C20 C21A 1.325(14) . ?
C29 C28 1.370(11) . ?
F5A C24A 1.355(16) . ?
B1 H1 1.0000 . ?
F3B C22B 1.39(3) . ?
C34 H34 0.9500 . ?
C28 C27 1.361(11) . ?
F5B C24B 1.34(2) . ?
C21B C22B 1.42(4) . ?
C22B C23B 1.20(4) . ?
F4A C23A 1.317(17) . ?
C24A C23A 1.37(2) . ?
F4B C23B 1.40(3) . ?
C23A C22A 1.21(2) . ?
O5B H5BA 0.8698 . ?
O5B H5BB 0.8702 . ?
F3A C22A 1.376(16) . ?
F2A C21A 1.326(17) . ?
C23B C24B 1.37(2) . ?
C21A C22A 1.427(18) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N12 C18 N11 -171.6(4) . . . . ?
Co1 N12 C18 C17 7.7(5) . . . . ?
Co1 N12 C19 C20 71.6(6) . . . . ?
Co1 N12 C19 C24A -80.1(13) . . . . ?
Co1 N12 C19 C24B -119.1(8) . . . . ?
Co1 N15 C36 C35 178.5(4) . . . . ?
Co1 N15 C32 C31 5.7(6) . . . . ?
Co1 N15 C32 C33 -175.4(4) . . . . ?
Co1 N10 C17 C18 -2.8(5) . . . . ?
Co1 N10 C17 C16 176.3(4) . . . . ?
Co1 N10 C13 C14 -176.5(4) . . . . ?
Co1 N13 C25 C30 88.7(6) . . . . ?
Co1 N13 C25 C26 -84.7(6) . . . . ?
Co1 N13 C31 N14 -175.1(5) . . . . ?
Co1 N13 C31 C32 4.2(6) . . . . ?
Fe1 N3 N4 C5 -171.0(3) . . . . ?
Fe1 N3 N4 B1 2.5(6) . . . . ?
Fe1 N3 C3 C4 169.7(4) . . . . ?
Fe1 N8 N7 C9 -179.1(3) . . . . ?
Fe1 N8 N7 B1 -0.7(6) . . . . ?
Fe1 N8 C11 C10 178.8(3) . . . . ?
Fe1 N6 N5 C6 -179.6(3) . . . . ?
Fe1 N6 N5 B1 0.6(6) . . . . ?
Fe1 N6 C8 C7 179.7(4) . . . . ?
N12 C19 C20 F1 10.2(9) . . . . ?
N12 C19 C20 C21B -174.1(9) . . . . ?
N12 C19 C20 C21A -176.6(9) . . . . ?
N12 C19 C24A F5A -16(2) . . . . ?
N12 C19 C24A C23A 172.7(16) . . . . ?
N12 C19 C24B F5B -2.4(18) . . . . ?
N12 C19 C24B C23B 177.6(14) . . . . ?
F6 C26 C27 F7 -2.4(9) . . . . ?
F6 C26 C27 C28 179.9(6) . . . . ?
N15 C36 C35 C34 -2.0(9) . . . . ?
N15 C32 C31 N13 -6.5(7) . . . . ?
N15 C32 C31 N14 172.9(5) . . . . ?
N15 C32 C33 C34 -4.2(9) . . . . ?
N10 C17 C18 N12 -3.2(6) . . . . ?
N10 C17 C18 N11 176.2(4) . . . . ?
N10 C17 C16 C15 1.3(7) . . . . ?
N10 C13 C14 C15 -0.5(8) . . . . ?
F10 C30 C29 F9 -0.6(9) . . . . ?
F10 C30 C29 C28 178.8(6) . . . . ?
N3 N4 C5 C4 -0.8(6) . . . . ?
N3 N4 B1 N7 -59.3(6) . . . . ?
N3 N4 B1 N5 55.2(6) . . . . ?
N3 C3 C4 C5 0.1(6) . . . . ?
N8 N7 C9 C10 0.2(6) . . . . ?
N8 N7 B1 N4 58.0(6) . . . . ?
N8 N7 B1 N5 -56.6(6) . . . . ?
N8 C11 C10 C9 -0.1(6) . . . . ?
N13 C25 C30 F10 7.6(9) . . . . ?
N13 C25 C30 C29 -174.2(5) . . . . ?
N13 C25 C26 F6 -6.1(8) . . . . ?
N13 C25 C26 C27 174.3(5) . . . . ?
N4 N3 C3 C4 -0.5(5) . . . . ?
N6 N5 C6 C7 -0.3(6) . . . . ?
N6 N5 B1 N4 -57.2(6) . . . . ?
N6 N5 B1 N7 57.0(6) . . . . ?
N6 C8 C7 C6 0.1(6) . . . . ?
F9 C29 C28 F8 0.6(10) . . . . ?
F9 C29 C28 C27 178.9(6) . . . . ?
N7 N8 C11 C10 0.2(5) . . . . ?
C17 N10 C13 C14 1.4(7) . . . . ?
C18 N12 C19 C20 -100.1(7) . . . . ?
C18 N12 C19 C24A 108.2(12) . . . . ?
C18 N12 C19 C24B 69.2(8) . . . . ?
C18 C17 C16 C15 -179.8(4) . . . . ?
N5 N6 C8 C7 -0.3(5) . . . . ?
F8 C28 C27 F7 1.1(11) . . . . ?
F8 C28 C27 C26 178.9(6) . . . . ?
C3 N3 N4 C5 0.8(5) . . . . ?
C3 N3 N4 B1 174.3(4) . . . . ?
C3 C4 C5 N4 0.4(6) . . . . ?
C11 N8 N7 C9 -0.3(6) . . . . ?
C11 N8 N7 B1 178.1(5) . . . . ?
C11 C10 C9 N7 -0.1(6) . . . . ?
F1 C20 C21B F2B -19(3) . . . . ?
F1 C20 C21B C22B 157(2) . . . . ?
F1 C20 C21A F2A 0.7(16) . . . . ?
F1 C20 C21A C22A -178.3(12) . . . . ?
C16 C17 C18 N12 177.7(4) . . . . ?
C16 C17 C18 N11 -2.9(7) . . . . ?
C16 C15 C14 C13 -0.1(8) . . . . ?
C13 N10 C17 C18 179.1(4) . . . . ?
C13 N10 C17 C16 -1.8(7) . . . . ?
C36 N15 C32 C31 -175.3(4) . . . . ?
C36 N15 C32 C33 3.7(8) . . . . ?
C36 C35 C34 C33 1.4(10) . . . . ?
C32 N15 C36 C35 -0.5(7) . . . . ?
C32 C33 C34 C35 1.5(10) . . . . ?
C14 C15 C16 C17 -0.3(8) . . . . ?
C25 N13 C31 N14 -4.2(8) . . . . ?
C25 N13 C31 C32 175.1(4) . . . . ?
C25 C30 C29 F9 -178.9(6) . . . . ?
C25 C30 C29 C28 0.5(10) . . . . ?
C25 C26 C27 F7 177.1(6) . . . . ?
C25 C26 C27 C28 -0.6(10) . . . . ?
F2B C21B C22B F3B 4(4) . . . . ?
F2B C21B C22B C23B -175(3) . . . . ?
C31 N13 C25 C30 -81.4(7) . . . . ?
C31 N13 C25 C26 105.1(6) . . . . ?
C31 C32 C33 C34 174.6(6) . . . . ?
C9 N7 B1 N4 -124.1(6) . . . . ?
C9 N7 B1 N5 121.4(6) . . . . ?
C8 N6 N5 C6 0.4(5) . . . . ?
C8 N6 N5 B1 -179.4(5) . . . . ?
C8 C7 C6 N5 0.1(6) . . . . ?
C19 N12 C18 N11 0.6(7) . . . . ?
C19 N12 C18 C17 -180.0(4) . . . . ?
C19 C20 C21B F2B 167.0(17) . . . . ?
C19 C20 C21B C22B -17(3) . . . . ?
C19 C20 C21A F2A -173.1(9) . . . . ?
C19 C20 C21A C22A 7.9(18) . . . . ?
C19 C24A C23A F4A 166.1(17) . . . . ?
C19 C24A C23A C22A -5(4) . . . . ?
C30 C25 C26 F6 -179.9(5) . . . . ?
C30 C25 C26 C27 0.6(9) . . . . ?
C30 C29 C28 F8 -178.9(6) . . . . ?
C30 C29 C28 C27 -0.5(10) . . . . ?
C6 N5 B1 N4 123.1(6) . . . . ?
C6 N5 B1 N7 -122.8(6) . . . . ?
C5 N4 B1 N7 112.5(6) . . . . ?
C5 N4 B1 N5 -133.0(6) . . . . ?
C33 C32 C31 N13 174.6(5) . . . . ?
C33 C32 C31 N14 -6.1(9) . . . . ?
C26 C25 C30 F10 -178.8(5) . . . . ?
C26 C25 C30 C29 -0.5(9) . . . . ?
C20 C19 C24A F5A -170.5(11) . . . . ?
C20 C19 C24A C23A 18(2) . . . . ?
C20 C19 C24B F5B 166.1(12) . . . . ?
C20 C19 C24B C23B -14(2) . . . . ?
C20 C21B C22B F3B -172(2) . . . . ?
C20 C21B C22B C23B 9(5) . . . . ?
C20 C21A C22A C23A 8(3) . . . . ?
C20 C21A C22A F3A 176.4(10) . . . . ?
C29 C28 C27 F7 -177.2(6) . . . . ?
C29 C28 C27 C26 0.6(11) . . . . ?
F5A C24A C23A F4A -5(3) . . . . ?
F5A C24A C23A C22A -176.7(19) . . . . ?
B1 N4 C5 C4 -173.2(5) . . . . ?
B1 N7 C9 C10 -177.9(6) . . . . ?
B1 N5 C6 C7 179.4(5) . . . . ?
F3B C22B C23B F4B 5(4) . . . . ?
F3B C22B C23B C24B -178(2) . . . . ?
C21B C22B C23B F4B -176(2) . . . . ?
C21B C22B C23B C24B 0(4) . . . . ?
C22B C23B C24B C19 1(3) . . . . ?
C22B C23B C24B F5B -179(2) . . . . ?
F4A C23A C22A F3A 11(3) . . . . ?
F4A C23A C22A C21A 178.7(18) . . . . ?
C24A C19 C20 F1 167.4(10) . . . . ?
C24A C19 C20 C21A -19.4(14) . . . . ?
C24A C23A C22A F3A -177.0(17) . . . . ?
C24A C23A C22A C21A -10(3) . . . . ?
F4B C23B C24B C19 177.5(13) . . . . ?
F4B C23B C24B F5B -2(3) . . . . ?
F2A C21A C22A C23A -170.9(17) . . . . ?
F2A C21A C22A F3A -3(2) . . . . ?
C24B C19 C20 F1 -157.4(9) . . . . ?
C24B C19 C20 C21B 18.3(13) . . . . ?
