#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:03:52 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573151.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_1573151
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                 107.593(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5659(13)
_cell_length_b                   21.8912(18)
_cell_length_c                   14.5075(14)
_cell_measurement_reflns_used    6555
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.37
_cell_volume                     4409.6(7)
_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      110.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1014
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            57305
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         2.369
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0903 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.8877.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.654
_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         0.707
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0580
_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)+(0.0596P)²+10.9110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5854
_reflns_number_total             7785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1_2H2O_110K_1
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_database_code               1573151
_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) F9A(0.4) F6B(0.5) F8A(0.4)
 C29A(0.4) F6A(0.5) F7B(0.6) C28A(0.4) C26B(0.5) C27A(0.4) F7A(0.4) O5B(0.25)
 H5BA(0.25) H5BB(0.25) F8B(0.6) F9B(0.6) C28B(0.6) C27B(0.6) C26(0.5) C29B(0.6)
3.a Free rotating group:
 O5A(H5AA,H5AB), O5B(H5BA,H5BB)
3.b Ternary CH refined with riding coordinates:
 B1(H1)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C7(H7), C34(H34), C33(H33), C24(H24), C11(H11), C6(H6),
 C35(H35), C36(H36), C10(H10), C9(H9), C23(H23), C4(H4), C5(H5), C21(H21),
 C22(H22)
3.d X=CH2 refined with riding coordinates:
 N14(H14A,H14B), N11(H11A,H11B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71382(4) 0.47588(3) 0.71836(4) 0.02635(17) Uani 1 1 d . . . . .
Fe1 Fe 0.50559(5) 0.36743(3) 0.44088(4) 0.02932(18) Uani 1 1 d . . . . .
Cl1 Cl 1.01146(11) 0.27081(7) 0.59348(11) 0.0552(4) Uani 1 1 d . . . . .
F5 F 0.8621(3) 0.42094(15) 0.9728(3) 0.0654(10) Uani 1 1 d . . . . .
N13 N 0.8154(3) 0.41140(18) 0.7355(3) 0.0319(9) Uani 1 1 d . . . . .
F1 F 0.6310(2) 0.57799(17) 0.9027(2) 0.0625(9) Uani 1 1 d . . . . .
O5A O 0.8315(3) 0.18794(18) 0.8316(3) 0.0247(8) Uani 0.75 1 d . . P A 1
H5AA H 0.776758 0.170923 0.829014 0.037 Uiso 0.75 1 d G . P A 1
H5AB H 0.862127 0.190498 0.893019 0.037 Uiso 0.75 1 d G . P A 1
F2 F 0.5735(3) 0.5435(2) 1.0545(3) 0.0800(12) Uani 1 1 d . . . . .
N12 N 0.7920(3) 0.54213(18) 0.6833(3) 0.0384(10) Uani 1 1 d . . . . .
N9 N 0.6539(3) 0.44448(17) 0.5862(3) 0.0296(8) Uani 1 1 d . . . . .
N10 N 0.7730(3) 0.51438(17) 0.8491(3) 0.0344(9) Uani 1 1 d . . . . .
N2 N 0.3986(3) 0.46840(17) 0.3084(3) 0.0307(8) Uani 1 1 d . . . . .
N6 N 0.4261(3) 0.38081(17) 0.5297(3) 0.0308(8) Uani 1 1 d . . . . .
N3 N 0.4018(3) 0.31296(17) 0.3627(3) 0.0323(9) Uani 1 1 d . . . . .
N15 N 0.6542(3) 0.40780(18) 0.7720(3) 0.0322(9) Uani 1 1 d . . . . .
O2 O 1.0181(3) 0.2686(2) 0.6938(3) 0.0594(11) Uani 1 1 d . . . . .
N5 N 0.3805(3) 0.33349(18) 0.5574(3) 0.0364(9) Uani 1 1 d . . . . .
F3 F 0.6611(4) 0.4487(2) 1.1670(3) 0.0992(16) Uani 1 1 d . . . . .
N8 N 0.5606(3) 0.29464(18) 0.5200(3) 0.0342(9) Uani 1 1 d . . . . .
N4 N 0.3578(3) 0.27343(18) 0.4078(3) 0.0390(10) Uani 1 1 d . . . . .
F4 F 0.8082(4) 0.38933(18) 1.1270(3) 0.0941(14) Uani 1 1 d . . . . .
N1 N 0.6451(3) 0.35027(19) 0.3208(3) 0.0392(10) Uani 1 1 d . . . . .
N14 N 0.8454(3) 0.30679(19) 0.7645(3) 0.0389(10) Uani 1 1 d . . . . .
H14A H 0.899956 0.308322 0.750234 0.047 Uiso 1 1 calc R . . . .
H14B H 0.825407 0.271921 0.781746 0.047 Uiso 1 1 calc R . . . .
N7 N 0.5015(3) 0.25536(18) 0.5482(3) 0.0411(10) Uani 1 1 d . . . . .
C12 C 0.5995(3) 0.4172(2) 0.5257(3) 0.0295(10) Uani 1 1 d . . . . .
F10 F 0.8209(3) 0.4077(2) 0.5441(3) 0.0945(16) Uani 1 1 d . . . . .
C31 C 0.7937(3) 0.3567(2) 0.7601(3) 0.0307(10) Uani 1 1 d . . . . .
C32 C 0.7021(3) 0.3542(2) 0.7849(3) 0.0300(10) Uani 1 1 d . . . . .
C2 C 0.4444(3) 0.4320(2) 0.3614(3) 0.0283(10) Uani 1 1 d . . . . .
C3 C 0.3524(3) 0.3111(2) 0.2686(3) 0.0359(11) Uani 1 1 d . . . . .
H3 H 0.367914 0.334118 0.219823 0.043 Uiso 1 1 calc R . . . .
C13 C 0.7467(3) 0.4998(2) 0.9329(3) 0.0374(11) Uani 1 1 d . . . . .
N11 N 0.8687(3) 0.5963(2) 0.9272(3) 0.0534(12) Uani 1 1 d . . . . .
H11A H 0.858416 0.588411 0.982693 0.064 Uiso 1 1 calc R . . . .
H11B H 0.905463 0.627353 0.922420 0.064 Uiso 1 1 calc R . . . .
C8 C 0.4086(3) 0.4302(2) 0.5750(3) 0.0318(10) Uani 1 1 d . . . . .
H8 H 0.432217 0.469960 0.569078 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3507(3) 0.4151(2) 0.6325(3) 0.0376(11) Uani 1 1 d . . . . .
H7 H 0.327460 0.441643 0.672166 0.045 Uiso 1 1 calc R . . . .
C1 C 0.5898(3) 0.3558(2) 0.3633(3) 0.0317(10) Uani 1 1 d . . . . .
C34 C 0.5801(3) 0.3068(2) 0.8384(3) 0.0386(11) Uani 1 1 d . . . . .
H34 H 0.554764 0.272125 0.861577 0.046 Uiso 1 1 calc R . . . .
F9A F 1.0063(13) 0.4480(7) 0.5309(13) 0.102(6) Uani 0.4 1 d . . P B 2
C33 C 0.6664(3) 0.3025(2) 0.8165(3) 0.0339(11) Uani 1 1 d . . . . .
H33 H 0.700118 0.264822 0.823101 0.041 Uiso 1 1 calc R . . . .
C24 C 0.7965(4) 0.5542(3) 0.5942(4) 0.0471(14) Uani 1 1 d . . . . .
H24 H 0.758669 0.530649 0.541198 0.056 Uiso 1 1 calc R . . . .
C11 C 0.6499(4) 0.2731(2) 0.5559(3) 0.0407(12) Uani 1 1 d . . . . .
H11 H 0.705934 0.291609 0.547798 0.049 Uiso 1 1 calc R . . . .
O3 O 0.9198(3) 0.2947(2) 0.5405(3) 0.0783(14) Uani 1 1 d . . . . .
O4 O 1.0867(3) 0.3081(2) 0.5819(4) 0.0911(18) Uani 1 1 d . . . . .
C6 C 0.3345(4) 0.3534(2) 0.6192(4) 0.0403(12) Uani 1 1 d . . . . .
H6 H 0.297212 0.329047 0.648648 0.048 Uiso 1 1 calc R . . . .
C35 C 0.5318(3) 0.3613(2) 0.8264(3) 0.0367(11) Uani 1 1 d . . . . .
H35 H 0.472656 0.364806 0.840982 0.044 Uiso 1 1 calc R . . . .
C36 C 0.5709(3) 0.4113(2) 0.7925(3) 0.0357(11) Uani 1 1 d . . . . .
H36 H 0.537299 0.449141 0.783643 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6488(5) 0.2194(2) 0.6073(4) 0.0494(14) Uani 1 1 d . . . . .
H10 H 0.702305 0.194613 0.639674 0.059 Uiso 1 1 calc R . . . .
C20A C 0.8460(4) 0.5769(2) 0.7586(4) 0.0418(12) Uani 1 1 d . . . . .
C19 C 0.8290(4) 0.5617(2) 0.8510(4) 0.0383(11) Uani 1 1 d . . . . .
O1 O 1.0211(5) 0.2106(2) 0.5583(4) 0.1004(19) Uani 1 1 d . . . . .
C9 C 0.5549(5) 0.2101(2) 0.6013(4) 0.0493(14) Uani 1 1 d . . . . .
H9 H 0.530886 0.177082 0.629789 0.059 Uiso 1 1 calc R . . . .
C18 C 0.7905(4) 0.4514(3) 0.9915(4) 0.0488(14) Uani 1 1 d . . . . .
C23 C 0.8548(5) 0.6000(3) 0.5776(5) 0.0575(17) Uani 1 1 d . . . . .
H23 H 0.855733 0.608265 0.513578 0.069 Uiso 1 1 calc R . . . .
C4 C 0.2754(4) 0.2709(2) 0.2521(4) 0.0430(12) Uani 1 1 d . . . . .
H4 H 0.229003 0.261285 0.192157 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6740(4) 0.5300(3) 0.9559(4) 0.0453(13) Uani 1 1 d . . . . .
F6B F 0.9859(5) 0.4550(4) 0.8563(5) 0.0587(19) Uani 0.5 1 d . . P B 1
C25 C 0.9004(4) 0.4197(2) 0.7093(4) 0.0475(14) Uani 1 1 d . . . . .
C15 C 0.6444(4) 0.5129(3) 1.0339(4) 0.0551(16) Uani 1 1 d . . . . .
C16 C 0.6889(5) 0.4644(3) 1.0901(4) 0.0641(19) Uani 1 1 d . . . . .
C5 C 0.2812(4) 0.2482(2) 0.3419(4) 0.0432(12) Uani 1 1 d . . . . .
H5 H 0.238226 0.219326 0.355490 0.052 Uiso 1 1 calc R . . . .
C21 C 0.9077(5) 0.6216(3) 0.7468(5) 0.0612(17) Uani 1 1 d . . . . .
H21 H 0.946947 0.643864 0.800503 0.073 Uiso 1 1 calc R . . . .
F8A F 1.1731(9) 0.4455(7) 0.6851(14) 0.110(5) Uani 0.4 1 d . . P B 2
C30 C 0.8999(4) 0.4201(3) 0.6132(5) 0.0562(17) Uani 1 1 d . . . . .
B1 B 0.3935(5) 0.2692(3) 0.5186(4) 0.0442(14) Uani 1 1 d . . . . .
H1 H 0.357449 0.237417 0.543218 0.053 Uiso 1 1 calc R . . . .
C22 C 0.9107(5) 0.6334(3) 0.6526(6) 0.068(2) Uani 1 1 d . . . . .
H22 H 0.951683 0.664410 0.641456 0.082 Uiso 1 1 calc R . . . .
C29A C 1.011(2) 0.4374(12) 0.623(2) 0.054(6) Uani 0.4 1 d . . P B 2
C17 C 0.7623(5) 0.4342(3) 1.0699(4) 0.0593(17) Uani 1 1 d . . . . .
F6A F 0.9924(5) 0.4021(6) 0.8882(7) 0.093(3) Uani 0.5 1 d . . P B 2
F7B F 1.1446(5) 0.4709(6) 0.8021(7) 0.132(4) Uani 0.6 1 d . . P B 1
C28A C 1.0854(19) 0.4336(11) 0.699(3) 0.069(7) Uani 0.4 1 d . . P B 2
C26B C 0.9810(10) 0.4457(8) 0.7607(10) 0.048(4) Uani 0.5 1 d . . P B 1
C27A C 1.0817(13) 0.4227(10) 0.7860(18) 0.066(6) Uani 0.4 1 d . . P B 2
F7A F 1.1629(6) 0.4146(7) 0.8672(10) 0.098(4) Uani 0.4 1 d . . P B 2
O5B O 1.0952(8) 0.3293(5) 0.8857(8) 0.025(2) Uani 0.25 1 d . . P C 2
H5BA H 1.094633 0.299603 0.925355 0.038 Uiso 0.25 1 d G . P C 2
H5BB H 1.075029 0.312731 0.828596 0.038 Uiso 0.25 1 d G . P C 2
F8B F 1.1331(6) 0.4625(4) 0.6121(7) 0.082(2) Uani 0.6 1 d . . P B 1
F9B F 0.9674(7) 0.4254(5) 0.4821(6) 0.072(3) Uani 0.6 1 d . . P B 1
C28B C 1.0589(13) 0.4505(9) 0.6442(17) 0.057(5) Uani 0.6 1 d . . P B 1
C27B C 1.0614(9) 0.4555(7) 0.7364(12) 0.064(4) Uani 0.6 1 d . . P B 1
C26 C 0.9928(10) 0.4158(9) 0.7983(13) 0.063(4) Uani 0.5 1 d . . P B 2
C29B C 0.9737(9) 0.4314(6) 0.5765(9) 0.036(3) Uani 0.6 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
N13 Co1 N10 95.03(15) . . ?
N12 Co1 N13 94.95(15) . . ?
N12 Co1 N10 79.71(17) . . ?
N9 Co1 N13 88.20(15) . . ?
N9 Co1 N12 97.14(17) . . ?
N9 Co1 N10 175.66(16) . . ?
N9 Co1 N2 85.85(15) . 3_666 ?
N9 Co1 N15 90.10(15) . . ?
N2 Co1 N13 172.55(15) 3_666 . ?
N2 Co1 N12 90.25(15) 3_666 . ?
N2 Co1 N10 91.15(15) 3_666 . ?
N2 Co1 N15 96.00(15) 3_666 . ?
N15 Co1 N13 79.51(15) . . ?
N15 Co1 N12 170.77(16) . . ?
N15 Co1 N10 93.33(15) . . ?
N3 Fe1 N6 88.09(15) . . ?
N8 Fe1 N6 87.47(15) . . ?
N8 Fe1 N3 87.29(16) . . ?
C12 Fe1 N6 86.67(17) . . ?
C12 Fe1 N3 174.20(17) . . ?
C12 Fe1 N8 90.01(17) . . ?
C12 Fe1 C1 89.62(19) . . ?
C2 Fe1 N6 91.46(17) . . ?
C2 Fe1 N3 87.89(17) . . ?
C2 Fe1 N8 175.10(18) . . ?
C2 Fe1 C12 94.70(19) . . ?
C2 Fe1 C1 90.52(19) . . ?
C1 Fe1 N6 175.92(17) . . ?
C1 Fe1 N3 95.55(17) . . ?
C1 Fe1 N8 90.85(17) . . ?
O2 Cl1 O1 110.3(3) . . ?
O3 Cl1 O2 109.0(3) . . ?
O3 Cl1 O1 108.8(3) . . ?
O4 Cl1 O2 108.9(3) . . ?
O4 Cl1 O3 110.9(3) . . ?
O4 Cl1 O1 108.9(4) . . ?
C31 N13 Co1 116.5(3) . . ?
C31 N13 C25 119.5(4) . . ?
C25 N13 Co1 123.3(3) . . ?
H5AA O5A H5AB 104.5 . . ?
C24 N12 Co1 125.7(4) . . ?
C24 N12 C20A 118.5(5) . . ?
C20A N12 Co1 115.7(3) . . ?
C12 N9 Co1 156.7(3) . . ?
C13 N10 Co1 124.3(3) . . ?
C19 N10 Co1 115.9(3) . . ?
C19 N10 C13 119.1(4) . . ?
C2 N2 Co1 145.3(3) . 3_666 ?
N5 N6 Fe1 120.7(3) . . ?
C8 N6 Fe1 132.4(3) . . ?
C8 N6 N5 106.8(4) . . ?
N4 N3 Fe1 119.7(3) . . ?
C3 N3 Fe1 132.9(3) . . ?
C3 N3 N4 106.6(4) . . ?
C32 N15 Co1 115.8(3) . . ?
C36 N15 Co1 125.1(3) . . ?
C36 N15 C32 119.1(4) . . ?
N6 N5 B1 117.5(4) . . ?
C6 N5 N6 109.8(4) . . ?
C6 N5 B1 132.7(4) . . ?
N7 N8 Fe1 119.9(3) . . ?
C11 N8 Fe1 133.3(4) . . ?
C11 N8 N7 106.8(4) . . ?
N3 N4 B1 118.9(4) . . ?
C5 N4 N3 109.3(4) . . ?
C5 N4 B1 131.4(5) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N8 N7 B1 118.6(4) . . ?
C9 N7 N8 109.1(5) . . ?
C9 N7 B1 132.3(5) . . ?
N9 C12 Fe1 172.0(4) . . ?
N13 C31 N14 126.0(4) . . ?
N13 C31 C32 114.0(4) . . ?
N14 C31 C32 120.0(4) . . ?
N15 C32 C31 113.5(4) . . ?
N15 C32 C33 121.9(4) . . ?
C33 C32 C31 124.5(4) . . ?
N2 C2 Fe1 173.3(4) . . ?
N3 C3 H3 124.7 . . ?
N3 C3 C4 110.6(5) . . ?
C4 C3 H3 124.7 . . ?
C18 C13 N10 120.2(5) . . ?
C14 C13 N10 121.9(4) . . ?
C14 C13 C18 117.8(5) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N6 C8 H8 124.9 . . ?
N6 C8 C7 110.2(4) . . ?
C7 C8 H8 124.9 . . ?
C8 C7 H7 127.5 . . ?
C6 C7 C8 105.0(4) . . ?
C6 C7 H7 127.5 . . ?
N1 C1 Fe1 175.9(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C32 C33 C34 118.5(4) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
N12 C24 H24 119.3 . . ?
N12 C24 C23 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
N8 C11 H11 125.1 . . ?
N8 C11 C10 109.8(5) . . ?
C10 C11 H11 125.1 . . ?
N5 C6 C7 108.3(4) . . ?
N5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
N15 C36 C35 121.9(5) . . ?
N15 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C11 C10 H10 127.3 . . ?
C9 C10 C11 105.5(5) . . ?
C9 C10 H10 127.3 . . ?
N12 C20A C19 112.8(4) . . ?
N12 C20A C21 122.4(5) . . ?
C21 C20A C19 124.8(5) . . ?
N10 C19 N11 125.6(5) . . ?
N10 C19 C20A 115.6(5) . . ?
N11 C19 C20A 118.7(5) . . ?
N7 C9 C10 108.8(5) . . ?
N7 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
F5 C18 C13 120.1(5) . . ?
F5 C18 C17 118.7(5) . . ?
C17 C18 C13 121.2(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 119.9 . . ?
C3 C4 H4 127.7 . . ?
C5 C4 C3 104.6(5) . . ?
C5 C4 H4 127.7 . . ?
F1 C14 C13 119.9(4) . . ?
F1 C14 C15 118.5(5) . . ?
C13 C14 C15 121.6(5) . . ?
N13 C25 C26 112.2(7) . . ?
C30 C25 N13 122.1(5) . . ?
C30 C25 C26 124.8(7) . . ?
C26B C25 N13 127.5(8) . . ?
C26B C25 C30 107.4(8) . . ?
F2 C15 C14 120.0(6) . . ?
F2 C15 C16 120.8(6) . . ?
C16 C15 C14 119.2(6) . . ?
F3 C16 C15 119.0(7) . . ?
F3 C16 C17 120.5(7) . . ?
C17 C16 C15 120.5(5) . . ?
N4 C5 C4 108.9(5) . . ?
N4 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
C20A C21 H21 121.1 . . ?
C20A C21 C22 117.8(6) . . ?
C22 C21 H21 121.1 . . ?
F10 C30 C25 120.3(5) . . ?
F10 C30 C29A 137.6(11) . . ?
F10 C30 C29B 110.8(8) . . ?
C25 C30 C29A 102.1(12) . . ?
C29B C30 C25 128.9(8) . . ?
N5 B1 H1 111.6 . . ?
N4 B1 N5 106.6(4) . . ?
N4 B1 H1 111.6 . . ?
N7 B1 N5 107.8(5) . . ?
N7 B1 N4 107.4(4) . . ?
N7 B1 H1 111.6 . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
F9A C29A C30 102(2) . . ?
C28A C29A F9A 130(3) . . ?
C28A C29A C30 128(2) . . ?
F4 C17 C18 119.9(7) . . ?
F4 C17 C16 120.4(6) . . ?
C16 C17 C18 119.7(6) . . ?
C29A C28A F8A 116(3) . . ?
C29A C28A C27A 124(2) . . ?
C27A C28A F8A 119(3) . . ?
C25 C26B F6B 113.5(11) . . ?
C25 C26B C27B 128.5(13) . . ?
C27B C26B F6B 117.2(12) . . ?
C28A C27A F7A 124.4(19) . . ?
C28A C27A C26 118(2) . . ?
C26 C27A F7A 118(2) . . ?
H5BA O5B H5BB 104.5 . . ?
F8B C28B C27B 123.9(16) . . ?
F8B C28B C29B 117.3(16) . . ?
C27B C28B C29B 118.7(14) . . ?
C26B C27B F7B 122.0(15) . . ?
C28B C27B F7B 118.6(15) . . ?
C28B C27B C26B 119.4(13) . . ?
F6A C26 C25 124.1(10) . . ?
F6A C26 C27A 115.7(17) . . ?
C27A C26 C25 120.0(16) . . ?
C30 C29B F9B 124.0(11) . . ?
C30 C29B C28B 114.8(12) . . ?
F9B C29B C28B 121.1(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N13 2.005(4) . ?
Co1 N12 2.002(4) . ?
Co1 N9 1.974(4) . ?
Co1 N10 2.015(4) . ?
Co1 N2 1.983(4) 3_666 ?
Co1 N15 1.998(4) . ?
Fe1 N6 1.996(4) . ?
Fe1 N3 1.990(4) . ?
Fe1 N8 1.986(4) . ?
Fe1 C12 1.885(5) . ?
Fe1 C2 1.871(5) . ?
Fe1 C1 1.917(5) . ?
Cl1 O2 1.429(4) . ?
Cl1 O3 1.424(4) . ?
Cl1 O4 1.416(5) . ?
Cl1 O1 1.435(5) . ?
F5 C18 1.333(7) . ?
N13 C31 1.314(6) . ?
N13 C25 1.413(6) . ?
F1 C14 1.341(6) . ?
O5A H5AA 0.8702 . ?
O5A H5AB 0.8700 . ?
F2 C15 1.338(7) . ?
N12 C24 1.341(6) . ?
N12 C20A 1.368(7) . ?
N9 C12 1.156(6) . ?
N10 C13 1.418(6) . ?
N10 C19 1.314(6) . ?
N2 C2 1.167(6) . ?
N6 N5 1.356(5) . ?
N6 C8 1.329(6) . ?
N3 N4 1.356(5) . ?
N3 C3 1.337(6) . ?
N15 C32 1.348(6) . ?
N15 C36 1.336(6) . ?
N5 C6 1.344(6) . ?
N5 B1 1.548(7) . ?
F3 C16 1.342(6) . ?
N8 N7 1.364(6) . ?
N8 C11 1.333(6) . ?
N4 C5 1.349(6) . ?
N4 B1 1.536(7) . ?
F4 C17 1.327(7) . ?
N1 C1 1.158(6) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.318(6) . ?
N7 C9 1.349(6) . ?
N7 B1 1.530(8) . ?
F10 C30 1.307(8) . ?
C31 C32 1.486(6) . ?
C32 C33 1.380(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C13 C18 1.387(7) . ?
C13 C14 1.372(7) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.320(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.393(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.374(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.390(6) . ?
C34 C35 1.368(7) . ?
F9A C29A 1.34(3) . ?
C33 H33 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.383(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.395(7) . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.392(7) . ?
C36 H36 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.359(8) . ?
C20A C19 1.473(7) . ?
C20A C21 1.374(7) . ?
C9 H9 0.9500 . ?
C18 C17 1.375(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.358(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(8) . ?
C14 C15 1.379(8) . ?
F6B C26B 1.382(16) . ?
C25 C30 1.392(8) . ?
C25 C26B 1.315(16) . ?
C25 C26 1.560(17) . ?
C15 C16 1.375(9) . ?
C16 C17 1.362(10) . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.403(9) . ?
F8A C28A 1.37(2) . ?
C30 C29A 1.63(3) . ?
C30 C29B 1.359(13) . ?
B1 H1 1.0000 . ?
C22 H22 0.9500 . ?
C29A C28A 1.29(4) . ?
F6A C26 1.341(19) . ?
F7B C27B 1.339(14) . ?
C28A C27A 1.31(4) . ?
C26B C27B 1.34(2) . ?
C27A F7A 1.41(3) . ?
C27A C26 1.37(2) . ?
O5B H5BA 0.8699 . ?
O5B H5BB 0.8699 . ?
F8B C28B 1.326(19) . ?
F9B C29B 1.352(15) . ?
C28B C27B 1.33(3) . ?
C28B C29B 1.392(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N13 C31 N14 172.0(4) . . . . ?
Co1 N13 C31 C32 -8.4(5) . . . . ?
Co1 N13 C25 C30 -73.6(6) . . . . ?
Co1 N13 C25 C26B 84.0(11) . . . . ?
Co1 N13 C25 C26 117.2(9) . . . . ?
Co1 N12 C24 C23 -178.2(4) . . . . ?
Co1 N12 C20A C19 -4.9(5) . . . . ?
Co1 N12 C20A C21 176.0(4) . . . . ?
Co1 N10 C13 C18 86.8(5) . . . . ?
Co1 N10 C13 C14 -89.1(5) . . . . ?
Co1 N10 C19 N11 174.5(4) . . . . ?
Co1 N10 C19 C20A -4.3(5) . . . . ?
Co1 N15 C32 C31 2.4(5) . . . . ?
Co1 N15 C32 C33 -176.4(3) . . . . ?
Co1 N15 C36 C35 177.6(3) . . . . ?
Fe1 N6 N5 C6 178.0(3) . . . . ?
Fe1 N6 N5 B1 0.7(5) . . . . ?
Fe1 N6 C8 C7 -177.6(3) . . . . ?
Fe1 N3 N4 C5 170.9(3) . . . . ?
Fe1 N3 N4 B1 -3.4(5) . . . . ?
Fe1 N3 C3 C4 -169.5(3) . . . . ?
Fe1 N8 N7 C9 -179.6(3) . . . . ?
Fe1 N8 N7 B1 -0.7(5) . . . . ?
Fe1 N8 C11 C10 179.9(3) . . . . ?
F5 C18 C17 F4 2.1(8) . . . . ?
F5 C18 C17 C16 -179.6(5) . . . . ?
N13 C31 C32 N15 3.9(5) . . . . ?
N13 C31 C32 C33 -177.3(4) . . . . ?
N13 C25 C30 F10 -5.6(9) . . . . ?
N13 C25 C30 C29A 174.8(9) . . . . ?
N13 C25 C30 C29B 175.2(8) . . . . ?
N13 C25 C26B F6B 12.5(18) . . . . ?
N13 C25 C26B C27B -178.1(14) . . . . ?
N13 C25 C26 F6A 4(2) . . . . ?
N13 C25 C26 C27A 179.8(15) . . . . ?
F1 C14 C15 F2 0.8(8) . . . . ?
F1 C14 C15 C16 -178.9(5) . . . . ?
F2 C15 C16 F3 -0.9(8) . . . . ?
F2 C15 C16 C17 -178.7(5) . . . . ?
N12 C24 C23 C22 1.3(8) . . . . ?
N12 C20A C19 N10 6.1(6) . . . . ?
N12 C20A C19 N11 -172.8(4) . . . . ?
N12 C20A C21 C22 3.3(8) . . . . ?
N10 C13 C18 F5 4.5(7) . . . . ?
N10 C13 C18 C17 -176.2(5) . . . . ?
N10 C13 C14 F1 -5.5(8) . . . . ?
N10 C13 C14 C15 175.6(5) . . . . ?
N6 N5 C6 C7 -0.2(5) . . . . ?
N6 N5 B1 N4 -58.2(6) . . . . ?
N6 N5 B1 N7 56.9(5) . . . . ?
N6 C8 C7 C6 0.2(5) . . . . ?
N3 N4 C5 C4 0.7(5) . . . . ?
N3 N4 B1 N5 60.3(6) . . . . ?
N3 N4 B1 N7 -55.1(5) . . . . ?
N3 C3 C4 C5 -0.3(5) . . . . ?
N15 C32 C33 C34 -2.1(7) . . . . ?
N5 N6 C8 C7 -0.3(5) . . . . ?
F3 C16 C17 F4 -1.0(9) . . . . ?
F3 C16 C17 C18 -179.2(5) . . . . ?
N8 N7 C9 C10 -0.4(6) . . . . ?
N8 N7 B1 N5 -57.2(5) . . . . ?
N8 N7 B1 N4 57.4(6) . . . . ?
N8 C11 C10 C9 -0.6(6) . . . . ?
N4 N3 C3 C4 0.7(5) . . . . ?
N14 C31 C32 N15 -176.5(4) . . . . ?
N14 C31 C32 C33 2.3(7) . . . . ?
N7 N8 C11 C10 0.3(5) . . . . ?
F10 C30 C29A F9A 11(2) . . . . ?
F10 C30 C29A C28A -161(2) . . . . ?
F10 C30 C29B F9B -5.2(14) . . . . ?
F10 C30 C29B C28B 174.5(13) . . . . ?
C31 N13 C25 C30 96.7(6) . . . . ?
C31 N13 C25 C26B -105.7(11) . . . . ?
C31 N13 C25 C26 -72.5(9) . . . . ?
C31 C32 C33 C34 179.2(4) . . . . ?
C32 N15 C36 C35 -0.3(6) . . . . ?
C3 N3 N4 C5 -0.9(5) . . . . ?
C3 N3 N4 B1 -175.1(4) . . . . ?
C3 C4 C5 N4 -0.2(5) . . . . ?
C13 N10 C19 N11 4.0(7) . . . . ?
C13 N10 C19 C20A -174.8(4) . . . . ?
C13 C18 C17 F4 -177.2(5) . . . . ?
C13 C18 C17 C16 1.1(9) . . . . ?
C13 C14 C15 F2 179.7(5) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C8 N6 N5 C6 0.3(5) . . . . ?
C8 N6 N5 B1 -177.0(4) . . . . ?
C8 C7 C6 N5 0.0(5) . . . . ?
C34 C35 C36 N15 -0.4(7) . . . . ?
F9A C29A C28A F8A 4(4) . . . . ?
F9A C29A C28A C27A -180(2) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C24 N12 C20A C19 175.9(4) . . . . ?
C24 N12 C20A C21 -3.2(7) . . . . ?
C24 C23 C22 C21 -1.1(9) . . . . ?
C11 N8 N7 C9 0.0(5) . . . . ?
C11 N8 N7 B1 179.0(4) . . . . ?
C11 C10 C9 N7 0.6(6) . . . . ?
C6 N5 B1 N4 125.2(5) . . . . ?
C6 N5 B1 N7 -119.7(6) . . . . ?
C35 C34 C33 C32 1.4(7) . . . . ?
C36 N15 C32 C31 -179.6(4) . . . . ?
C36 N15 C32 C33 1.6(6) . . . . ?
C20A N12 C24 C23 0.8(7) . . . . ?
C20A C21 C22 C23 -1.1(9) . . . . ?
C19 N10 C13 C18 -103.6(6) . . . . ?
C19 N10 C13 C14 80.5(6) . . . . ?
C19 C20A C21 C22 -175.7(5) . . . . ?
C9 N7 B1 N5 121.5(5) . . . . ?
C9 N7 B1 N4 -124.0(5) . . . . ?
C18 C13 C14 F1 178.5(5) . . . . ?
C18 C13 C14 C15 -0.4(8) . . . . ?
C14 C13 C18 F5 -179.4(5) . . . . ?
C14 C13 C18 C17 -0.1(8) . . . . ?
C14 C15 C16 F3 178.8(5) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
F6B C26B C27B F7B 3(3) . . . . ?
F6B C26B C27B C28B -176.3(16) . . . . ?
C25 N13 C31 N14 1.1(7) . . . . ?
C25 N13 C31 C32 -179.4(4) . . . . ?
C25 C30 C29A F9A -169.8(13) . . . . ?
C25 C30 C29A C28A 18(3) . . . . ?
C25 C30 C29B F9B 174.0(9) . . . . ?
C25 C30 C29B C28B -6.2(18) . . . . ?
C25 C26B C27B F7B -165.9(14) . . . . ?
C25 C26B C27B C28B 15(3) . . . . ?
C15 C16 C17 F4 176.7(5) . . . . ?
C15 C16 C17 C18 -1.5(9) . . . . ?
C5 N4 B1 N5 -112.5(6) . . . . ?
C5 N4 B1 N7 132.1(5) . . . . ?
C21 C20A C19 N10 -174.9(5) . . . . ?
C21 C20A C19 N11 6.2(8) . . . . ?
F8A C28A C27A F7A -8(4) . . . . ?
F8A C28A C27A C26 174.9(18) . . . . ?
C30 C25 C26B F6B 172.7(10) . . . . ?
C30 C25 C26B C27B -18(2) . . . . ?
C30 C25 C26 F6A -164.7(13) . . . . ?
C30 C25 C26 C27A 11(2) . . . . ?
C30 C29A C28A F8A 173.7(17) . . . . ?
C30 C29A C28A C27A -10(4) . . . . ?
B1 N5 C6 C7 176.6(5) . . . . ?
B1 N4 C5 C4 174.0(5) . . . . ?
B1 N7 C9 C10 -179.1(5) . . . . ?
C29A C28A C27A F7A 176(2) . . . . ?
C29A C28A C27A C26 -1(4) . . . . ?
C28A C27A C26 C25 1(3) . . . . ?
C28A C27A C26 F6A 177(2) . . . . ?
C26B C25 C30 F10 -167.1(9) . . . . ?
C26B C25 C30 C29B 13.7(13) . . . . ?
F7A C27A C26 C25 -175.8(14) . . . . ?
F7A C27A C26 F6A 0(3) . . . . ?
F8B C28B C27B F7B -3(3) . . . . ?
F8B C28B C27B C26B 176.1(17) . . . . ?
F8B C28B C29B C30 -179.6(12) . . . . ?
F8B C28B C29B F9B 0(3) . . . . ?
C27B C28B C29B C30 0(3) . . . . ?
C27B C28B C29B F9B -179.9(14) . . . . ?
C26 C25 C30 F10 162.2(10) . . . . ?
C26 C25 C30 C29A -17.4(14) . . . . ?
C29B C28B C27B F7B 176.7(16) . . . . ?
C29B C28B C27B C26B -4(3) . . . . ?
