#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:03:52 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573146.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_1573146
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             2023-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-23 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.574(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5844(15)
_cell_length_b                   21.947(2)
_cell_length_c                   14.5400(15)
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.36
_cell_volume                     4436.8(8)
_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      140.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1152
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            56196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.038
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_min         2.364
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1266 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.9157.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.643
_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         0.638
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0573
_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)+(0.0656P)²+7.3444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5519
_reflns_number_total             7835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05792a3.cif
_cod_data_source_block           1_2H2O_140K_1C
_cod_depositor_comments
'Adding full bibliography for 1573142--1573157.cif.'
_cod_database_code               1573146
_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) F10B(0.65) F9A(0.25) F6B(0.5)
 F8B(0.65) C30B(0.65) C29A(0.3) C28A(0.35) F6A(0.5) F7B(0.5) C26B(0.5)
 C27B(0.5) F7A(0.5) O5B(0.25) H5BA(0.25) H5BB(0.25) F8A(0.35) C27A(0.5)
 C26A(0.5) F9B(0.75) C28B(0.65) C29B(0.7) C30A(0.35) F10A(0.35)
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:
 C34(H34), C3(H3), C8(H8), C7(H7), C24(H24), C33(H33), C36(H36), C6(H6),
 C35(H35), C11(H11), 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 0.71396(4) 0.47613(3) 0.71806(4) 0.02938(17) Uani 1 1 d . . . . .
Fe1 Fe 0.50606(5) 0.36726(3) 0.44117(4) 0.03205(19) Uani 1 1 d . . . . .
Cl1 Cl 1.01154(12) 0.27052(7) 0.59324(12) 0.0643(4) Uani 1 1 d . . . . .
N13 N 0.8154(3) 0.41164(18) 0.7351(3) 0.0351(9) Uani 1 1 d . . . . .
F5 F 0.8617(3) 0.42170(16) 0.9728(3) 0.0743(11) Uani 1 1 d . . . . .
F1 F 0.6309(3) 0.57843(17) 0.9020(2) 0.0713(10) Uani 1 1 d . . . . .
O5A O 0.8316(3) 0.18845(19) 0.8311(3) 0.0294(9) Uani 0.75 1 d . . P A 1
H5AA H 0.778224 0.168437 0.822990 0.044 Uiso 0.75 1 d G . P A 1
H5AB H 0.856099 0.191604 0.893357 0.044 Uiso 0.75 1 d G . P A 1
N9 N 0.6539(3) 0.44504(18) 0.5860(3) 0.0338(9) Uani 1 1 d . . . . .
F2 F 0.5737(3) 0.5442(2) 1.0531(3) 0.0957(14) Uani 1 1 d . . . . .
N6 N 0.4268(3) 0.38043(17) 0.5297(3) 0.0327(9) Uani 1 1 d . . . . .
N10 N 0.7733(3) 0.51491(18) 0.8489(3) 0.0380(9) Uani 1 1 d . . . . .
N12 N 0.7927(3) 0.54279(18) 0.6839(3) 0.0400(10) Uani 1 1 d . . . . .
N15 N 0.6544(3) 0.40811(17) 0.7713(3) 0.0334(9) Uani 1 1 d . . . . .
N2 N 0.3989(3) 0.46834(17) 0.3090(3) 0.0348(9) Uani 1 1 d . . . . .
N5 N 0.3815(3) 0.33292(18) 0.5577(3) 0.0406(10) Uani 1 1 d . . . . .
N3 N 0.4026(3) 0.31285(18) 0.3634(3) 0.0368(9) Uani 1 1 d . . . . .
O2 O 1.0182(3) 0.2694(2) 0.6934(3) 0.0702(12) Uani 1 1 d . . . . .
N8 N 0.5613(3) 0.29498(18) 0.5205(3) 0.0388(10) Uani 1 1 d . . . . .
F3 F 0.6603(4) 0.4499(2) 1.1656(3) 0.1162(18) Uani 1 1 d . . . . .
N4 N 0.3592(3) 0.27323(19) 0.4088(3) 0.0432(10) Uani 1 1 d . . . . .
F4 F 0.8065(4) 0.39034(19) 1.1261(3) 0.1088(17) Uani 1 1 d . . . . .
N14 N 0.8458(3) 0.30748(19) 0.7644(3) 0.0434(10) Uani 1 1 d . . . . .
H14A H 0.900219 0.309017 0.750178 0.052 Uiso 1 1 calc R . . . .
H14B H 0.825879 0.272705 0.781805 0.052 Uiso 1 1 calc R . . . .
N1 N 0.6452(3) 0.3504(2) 0.3211(3) 0.0445(10) Uani 1 1 d . . . . .
C12 C 0.6004(3) 0.4172(2) 0.5257(3) 0.0313(10) Uani 1 1 d . . . . .
N7 N 0.5032(3) 0.25549(19) 0.5485(3) 0.0470(11) Uani 1 1 d . . . . .
F10B F 0.8154(7) 0.3991(4) 0.5398(7) 0.061(3) Uani 0.65 1 d . . P B 1
F9A F 1.0169(16) 0.4519(9) 0.5465(15) 0.075(5) Uani 0.25 1 d . . P B 2
C31 C 0.7940(3) 0.3573(2) 0.7598(3) 0.0343(11) Uani 1 1 d . . . . .
C2 C 0.4447(3) 0.4318(2) 0.3612(3) 0.0308(10) Uani 1 1 d . . . . .
C34 C 0.5805(3) 0.3070(2) 0.8378(3) 0.0423(12) Uani 1 1 d . . . . .
H34 H 0.554836 0.272253 0.860121 0.051 Uiso 1 1 calc R . . . .
C32 C 0.7023(3) 0.3545(2) 0.7849(3) 0.0332(11) Uani 1 1 d . . . . .
C13 C 0.7468(3) 0.5010(2) 0.9325(3) 0.0412(12) Uani 1 1 d . . . . .
N11 N 0.8690(4) 0.5965(2) 0.9273(4) 0.0589(13) Uani 1 1 d . . . . .
H11A H 0.859067 0.588437 0.982799 0.071 Uiso 1 1 calc R . . . .
H11B H 0.905588 0.627419 0.922405 0.071 Uiso 1 1 calc R . . . .
C1 C 0.5901(3) 0.3563(2) 0.3630(3) 0.0351(11) Uani 1 1 d . . . . .
C3 C 0.3529(4) 0.3113(2) 0.2693(4) 0.0408(12) Uani 1 1 d . . . . .
H3 H 0.367878 0.334551 0.220632 0.049 Uiso 1 1 calc R . . . .
C8 C 0.4087(3) 0.4299(2) 0.5749(3) 0.0359(11) Uani 1 1 d . . . . .
H8 H 0.431848 0.469728 0.569095 0.043 Uiso 1 1 calc R . . . .
C7 C 0.3507(4) 0.4143(2) 0.6319(4) 0.0428(12) Uani 1 1 d . . . . .
H7 H 0.326810 0.440748 0.671124 0.051 Uiso 1 1 calc R . . . .
C24 C 0.7978(4) 0.5547(3) 0.5950(4) 0.0491(14) Uani 1 1 d . . . . .
H24 H 0.760808 0.530800 0.542377 0.059 Uiso 1 1 calc R . . . .
C33 C 0.6669(3) 0.3032(2) 0.8170(3) 0.0377(11) Uani 1 1 d . . . . .
H33 H 0.701164 0.265783 0.824668 0.045 Uiso 1 1 calc R . . . .
C36 C 0.5710(3) 0.4115(2) 0.7922(3) 0.0414(12) Uani 1 1 d . . . . .
H36 H 0.537419 0.449218 0.783698 0.050 Uiso 1 1 calc R . . . .
C6 C 0.3353(4) 0.3531(3) 0.6194(4) 0.0466(13) Uani 1 1 d . . . . .
H6 H 0.298336 0.328833 0.649182 0.056 Uiso 1 1 calc R . . . .
C35 C 0.5324(3) 0.3615(2) 0.8258(4) 0.0423(12) Uani 1 1 d . . . . .
H35 H 0.473344 0.364999 0.840380 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6510(4) 0.2733(2) 0.5560(3) 0.0464(13) Uani 1 1 d . . . . .
H11 H 0.706930 0.291462 0.547135 0.056 Uiso 1 1 calc R . . . .
C10 C 0.6497(5) 0.2204(2) 0.6074(4) 0.0555(16) Uani 1 1 d . . . . .
H10 H 0.703403 0.196072 0.640277 0.067 Uiso 1 1 calc R . . . .
C9 C 0.5559(5) 0.2103(2) 0.6015(4) 0.0543(15) Uani 1 1 d . . . . .
H9 H 0.532035 0.177256 0.629785 0.065 Uiso 1 1 calc R . . . .
C19 C 0.8289(4) 0.5620(2) 0.8512(4) 0.0422(12) Uani 1 1 d . . . . .
C20 C 0.8463(4) 0.5769(2) 0.7584(4) 0.0445(13) Uani 1 1 d . . . . .
C23 C 0.8551(5) 0.6005(3) 0.5780(5) 0.0647(19) Uani 1 1 d . . . . .
H23 H 0.855413 0.608928 0.513980 0.078 Uiso 1 1 calc R . . . .
C14 C 0.6738(4) 0.5303(3) 0.9547(4) 0.0512(14) Uani 1 1 d . . . . .
C25 C 0.9005(4) 0.4197(3) 0.7099(5) 0.0518(15) Uani 1 1 d . . . . .
O3 O 0.9202(4) 0.2948(3) 0.5399(4) 0.0990(17) Uani 1 1 d . . . . .
O4 O 1.0874(4) 0.3074(3) 0.5824(5) 0.116(2) Uani 1 1 d . . . . .
C18 C 0.7900(4) 0.4519(3) 0.9908(4) 0.0547(15) Uani 1 1 d . . . . .
O1 O 1.0220(5) 0.2111(3) 0.5585(4) 0.117(2) Uani 1 1 d . . . . .
F6B F 0.9857(5) 0.4558(4) 0.8550(5) 0.063(2) Uani 0.5 1 d . . P B 1
C15 C 0.6442(4) 0.5127(3) 1.0330(4) 0.0623(17) Uani 1 1 d . . . . .
C4 C 0.2766(4) 0.2707(2) 0.2532(4) 0.0512(14) Uani 1 1 d . . . . .
H4 H 0.230616 0.260812 0.193293 0.061 Uiso 1 1 calc R . . . .
F8B F 1.1332(6) 0.4622(4) 0.6124(7) 0.098(3) Uani 0.65 1 d . . P B 1
C16 C 0.6883(6) 0.4651(4) 1.0892(4) 0.071(2) Uani 1 1 d . . . . .
C5 C 0.2822(4) 0.2482(2) 0.3424(4) 0.0507(14) Uani 1 1 d . . . . .
H5 H 0.238963 0.219593 0.355784 0.061 Uiso 1 1 calc R . . . .
C30B C 0.897(2) 0.4165(12) 0.6071(16) 0.038(4) Uani 0.65 1 d . . P B 1
C21 C 0.9085(5) 0.6215(3) 0.7472(5) 0.0673(18) Uani 1 1 d . . . . .
H21 H 0.948036 0.643338 0.801049 0.081 Uiso 1 1 calc R . . . .
C29A C 1.018(3) 0.4392(16) 0.633(3) 0.065(11) Uiso 0.3 1 d . . P B 2
C17 C 0.7615(5) 0.4351(3) 1.0683(4) 0.0676(19) Uani 1 1 d . . . . .
C22 C 0.9112(6) 0.6335(3) 0.6527(6) 0.076(2) Uani 1 1 d . . . . .
H22 H 0.952046 0.664469 0.641560 0.091 Uiso 1 1 calc R . . . .
B1 B 0.3950(5) 0.2687(3) 0.5190(5) 0.0528(16) Uani 1 1 d . . . . .
H1 H 0.359350 0.236796 0.543554 0.063 Uiso 1 1 calc R . . . .
C28A C 1.088(2) 0.4319(13) 0.702(3) 0.081(11) Uani 0.35 1 d . . P B 2
F6A F 0.9921(5) 0.4025(6) 0.8873(7) 0.098(3) Uani 0.5 1 d . . P B 2
F7B F 1.1430(6) 0.4738(6) 0.7981(8) 0.117(4) Uani 0.5 1 d . . P B 1
C26B C 0.9802(10) 0.4461(7) 0.7618(10) 0.047(3) Uani 0.5 1 d . . P B 1
C27B C 1.0600(11) 0.4583(8) 0.7318(13) 0.058(4) Uani 0.5 1 d . . P B 1
F7A F 1.1619(6) 0.4175(7) 0.8644(10) 0.144(5) Uani 0.5 1 d . . P B 2
O5B O 1.0970(9) 0.3283(5) 0.8871(9) 0.031(3) Uani 0.25 1 d . . P C 2
H5BA H 1.103419 0.296338 0.924014 0.047 Uiso 0.25 1 d G . P C 2
H5BB H 1.073719 0.314039 0.828814 0.047 Uiso 0.25 1 d G . P C 2
F8A F 1.1750(10) 0.4435(8) 0.6895(14) 0.110(5) Uani 0.35 1 d . . P B 2
C27A C 1.0794(12) 0.4248(11) 0.7813(18) 0.092(6) Uani 0.5 1 d . . P B 2
C26A C 0.9927(11) 0.4142(8) 0.7966(14) 0.067(4) Uani 0.5 1 d . . P B 2
F9B F 0.9719(5) 0.4282(3) 0.4870(5) 0.090(2) Uani 0.75 1 d . . P B 1
C28B C 1.0596(14) 0.4501(8) 0.6459(15) 0.072(6) Uani 0.65 1 d . . P B 1
C29B C 0.9769(8) 0.4314(4) 0.5824(11) 0.054(3) Uani 0.7 1 d . . P B 1
C30A C 0.917(4) 0.427(2) 0.638(3) 0.054(11) Uani 0.35 1 d . . P B 2
F10A F 0.8418(15) 0.4265(7) 0.5611(13) 0.056(5) Uani 0.35 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
N13 Co1 N10 95.20(15) . . ?
N13 Co1 N12 95.10(16) . . ?
N9 Co1 N13 88.29(15) . . ?
N9 Co1 N10 175.33(16) . . ?
N9 Co1 N12 97.43(17) . . ?
N9 Co1 N15 90.11(15) . . ?
N9 Co1 N2 85.53(15) . 3_666 ?
N12 Co1 N10 79.20(17) . . ?
N15 Co1 N13 79.40(15) . . ?
N15 Co1 N10 93.59(15) . . ?
N15 Co1 N12 170.57(16) . . ?
N2 Co1 N13 172.27(16) 3_666 . ?
N2 Co1 N10 91.24(16) 3_666 . ?
N2 Co1 N12 90.29(16) 3_666 . ?
N2 Co1 N15 95.97(15) 3_666 . ?
N3 Fe1 N6 88.03(16) . . ?
N8 Fe1 N6 87.30(16) . . ?
N8 Fe1 N3 87.46(17) . . ?
C12 Fe1 N6 86.92(17) . . ?
C12 Fe1 N3 174.39(17) . . ?
C12 Fe1 N8 89.85(18) . . ?
C12 Fe1 C1 89.30(19) . . ?
C2 Fe1 N6 91.72(17) . . ?
C2 Fe1 N3 87.90(17) . . ?
C2 Fe1 N8 175.28(18) . . ?
C2 Fe1 C12 94.70(19) . . ?
C2 Fe1 C1 89.86(19) . . ?
C1 Fe1 N6 176.02(18) . . ?
C1 Fe1 N3 95.68(18) . . ?
C1 Fe1 N8 91.42(18) . . ?
O3 Cl1 O2 109.0(3) . . ?
O4 Cl1 O2 107.9(4) . . ?
O4 Cl1 O3 111.0(3) . . ?
O4 Cl1 O1 108.2(4) . . ?
O1 Cl1 O2 111.3(3) . . ?
O1 Cl1 O3 109.4(4) . . ?
C31 N13 Co1 116.6(3) . . ?
C31 N13 C25 119.2(4) . . ?
C25 N13 Co1 123.6(4) . . ?
H5AA O5A H5AB 104.4 . . ?
C12 N9 Co1 156.7(4) . . ?
N5 N6 Fe1 120.7(3) . . ?
C8 N6 Fe1 132.4(3) . . ?
C8 N6 N5 106.8(4) . . ?
C13 N10 Co1 124.5(3) . . ?
C19 N10 Co1 116.3(3) . . ?
C19 N10 C13 118.4(4) . . ?
C24 N12 Co1 125.5(4) . . ?
C24 N12 C20 118.4(5) . . ?
C20 N12 Co1 116.0(3) . . ?
C32 N15 Co1 116.2(3) . . ?
C36 N15 Co1 125.2(3) . . ?
C36 N15 C32 118.6(4) . . ?
C2 N2 Co1 145.9(3) . 3_666 ?
N6 N5 B1 117.4(4) . . ?
C6 N5 N6 109.4(4) . . ?
C6 N5 B1 133.1(4) . . ?
N4 N3 Fe1 119.5(3) . . ?
C3 N3 Fe1 132.8(3) . . ?
C3 N3 N4 107.0(4) . . ?
N7 N8 Fe1 120.3(3) . . ?
C11 N8 Fe1 133.2(4) . . ?
C11 N8 N7 106.5(4) . . ?
N3 N4 B1 119.3(4) . . ?
C5 N4 N3 108.7(4) . . ?
C5 N4 B1 131.7(5) . . ?
H14A N14 H14B 120.0 . . ?
C31 N14 H14A 120.0 . . ?
C31 N14 H14B 120.0 . . ?
N9 C12 Fe1 171.8(4) . . ?
N8 N7 B1 118.6(4) . . ?
C9 N7 N8 110.0(5) . . ?
C9 N7 B1 131.4(5) . . ?
N13 C31 N14 126.0(4) . . ?
N13 C31 C32 114.2(4) . . ?
N14 C31 C32 119.8(4) . . ?
N2 C2 Fe1 173.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.4(5) . . ?
N15 C32 C31 113.0(4) . . ?
N15 C32 C33 122.1(4) . . ?
C33 C32 C31 124.9(4) . . ?
C14 C13 N10 122.5(5) . . ?
C14 C13 C18 117.4(5) . . ?
C18 C13 N10 119.8(5) . . ?
H11A N11 H11B 120.0 . . ?
C19 N11 H11A 120.0 . . ?
C19 N11 H11B 120.0 . . ?
N1 C1 Fe1 175.9(4) . . ?
N3 C3 H3 124.8 . . ?
N3 C3 C4 110.3(5) . . ?
C4 C3 H3 124.8 . . ?
N6 C8 H8 125.1 . . ?
N6 C8 C7 109.8(4) . . ?
C7 C8 H8 125.1 . . ?
C8 C7 H7 127.2 . . ?
C6 C7 C8 105.5(4) . . ?
C6 C7 H7 127.2 . . ?
N12 C24 H24 119.0 . . ?
N12 C24 C23 121.9(6) . . ?
C23 C24 H24 119.0 . . ?
C34 C33 H33 120.6 . . ?
C32 C33 C34 118.9(5) . . ?
C32 C33 H33 120.6 . . ?
N15 C36 H36 119.1 . . ?
N15 C36 C35 121.8(5) . . ?
C35 C36 H36 119.1 . . ?
N5 C6 C7 108.5(4) . . ?
N5 C6 H6 125.8 . . ?
C7 C6 H6 125.8 . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N8 C11 H11 125.3 . . ?
N8 C11 C10 109.5(5) . . ?
C10 C11 H11 125.3 . . ?
C11 C10 H10 126.8 . . ?
C9 C10 C11 106.3(5) . . ?
C9 C10 H10 126.8 . . ?
N7 C9 C10 107.7(5) . . ?
N7 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
N10 C19 N11 126.0(5) . . ?
N10 C19 C20 115.2(5) . . ?
N11 C19 C20 118.8(5) . . ?
N12 C20 C19 113.0(4) . . ?
N12 C20 C21 122.7(5) . . ?
C21 C20 C19 124.3(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(6) . . ?
C22 C23 H23 120.1 . . ?
F1 C14 C13 119.9(5) . . ?
F1 C14 C15 118.7(5) . . ?
C13 C14 C15 121.4(6) . . ?
N13 C25 C30B 119.6(11) . . ?
N13 C25 C26A 113.3(8) . . ?
C26B C25 N13 127.0(8) . . ?
C26B C25 C30B 110.7(12) . . ?
C30A C25 N13 134(3) . . ?
C30A C25 C26A 113(3) . . ?
F5 C18 C13 120.1(5) . . ?
F5 C18 C17 118.8(6) . . ?
C17 C18 C13 121.1(6) . . ?
F2 C15 C14 118.9(6) . . ?
F2 C15 C16 121.2(6) . . ?
C16 C15 C14 119.9(6) . . ?
C3 C4 H4 127.6 . . ?
C5 C4 C3 104.9(5) . . ?
C5 C4 H4 127.6 . . ?
F3 C16 C15 118.8(8) . . ?
F3 C16 C17 121.4(7) . . ?
C15 C16 C17 119.8(6) . . ?
N4 C5 C4 109.1(5) . . ?
N4 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
F10B C30B C25 120(2) . . ?
F10B C30B C29B 121(2) . . ?
C29B C30B C25 119.1(16) . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117.4(7) . . ?
C22 C21 H21 121.3 . . ?
F9A C29A C30A 111(4) . . ?
C28A C29A F9A 126(4) . . ?
C28A C29A C30A 122(4) . . ?
F4 C17 C18 120.4(7) . . ?
F4 C17 C16 119.1(6) . . ?
C18 C17 C16 120.4(6) . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N5 B1 H1 111.7 . . ?
N4 B1 N5 106.3(4) . . ?
N4 B1 N7 107.6(5) . . ?
N4 B1 H1 111.7 . . ?
N7 B1 N5 107.6(5) . . ?
N7 B1 H1 111.7 . . ?
C29A C28A F8A 117(4) . . ?
C27A C28A C29A 120(3) . . ?
C27A C28A F8A 122(4) . . ?
C25 C26B F6B 114.8(11) . . ?
C25 C26B C27B 125.8(13) . . ?
F6B C26B C27B 119.0(13) . . ?
F7B C27B C26B 118.9(16) . . ?
C28B C27B F7B 118.7(18) . . ?
C28B C27B C26B 122.1(14) . . ?
H5BA O5B H5BB 104.4 . . ?
C28A C27A F7A 121(2) . . ?
C28A C27A C26A 123(3) . . ?
C26A C27A F7A 115(2) . . ?
F6A C26A C25 123.6(11) . . ?
F6A C26A C27A 118.1(17) . . ?
C27A C26A C25 118.2(18) . . ?
F8B C28B C29B 117.7(16) . . ?
C27B C28B F8B 124.8(17) . . ?
C27B C28B C29B 117.3(16) . . ?
C30B C29B F9B 117.9(13) . . ?
C28B C29B C30B 123.8(16) . . ?
C28B C29B F9B 118.3(11) . . ?
C25 C30A C29A 123(4) . . ?
C25 C30A F10A 116(4) . . ?
F10A C30A C29A 122(4) . . ?
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 2.008(4) . ?
Co1 N9 1.976(4) . ?
Co1 N10 2.024(4) . ?
Co1 N12 2.012(4) . ?
Co1 N15 1.997(4) . ?
Co1 N2 1.989(4) 3_666 ?
Fe1 N6 1.994(4) . ?
Fe1 N3 1.988(4) . ?
Fe1 N8 1.984(4) . ?
Fe1 C12 1.893(5) . ?
Fe1 C2 1.880(5) . ?
Fe1 C1 1.922(5) . ?
Cl1 O2 1.430(4) . ?
Cl1 O3 1.427(5) . ?
Cl1 O4 1.418(5) . ?
Cl1 O1 1.424(5) . ?
N13 C31 1.311(6) . ?
N13 C25 1.407(7) . ?
F5 C18 1.330(7) . ?
F1 C14 1.344(6) . ?
O5A H5AA 0.8708 . ?
O5A H5AB 0.8702 . ?
N9 C12 1.157(6) . ?
F2 C15 1.343(7) . ?
N6 N5 1.361(5) . ?
N6 C8 1.337(6) . ?
N10 C13 1.416(6) . ?
N10 C19 1.309(6) . ?
N12 C24 1.342(6) . ?
N12 C20 1.355(7) . ?
N15 C32 1.352(6) . ?
N15 C36 1.342(6) . ?
N2 C2 1.165(6) . ?
N5 C6 1.349(6) . ?
N5 B1 1.552(8) . ?
N3 N4 1.358(5) . ?
N3 C3 1.341(6) . ?
N8 N7 1.357(6) . ?
N8 C11 1.341(6) . ?
F3 C16 1.337(7) . ?
N4 C5 1.357(7) . ?
N4 B1 1.531(8) . ?
F4 C17 1.329(7) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C31 1.318(6) . ?
N1 C1 1.152(6) . ?
N7 C9 1.346(6) . ?
N7 B1 1.533(8) . ?
F10B C30B 1.35(2) . ?
F9A C29A 1.29(4) . ?
C31 C32 1.490(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(7) . ?
C34 C35 1.371(7) . ?
C32 C33 1.377(7) . ?
C13 C14 1.363(7) . ?
C13 C18 1.399(7) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C19 1.321(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.394(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.365(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(8) . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.388(7) . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.362(9) . ?
C9 H9 0.9500 . ?
C19 C20 1.482(7) . ?
C20 C21 1.376(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.355(10) . ?
C14 C15 1.388(8) . ?
C25 C30B 1.48(2) . ?
C25 C26B 1.314(15) . ?
C25 C26A 1.546(19) . ?
C25 C30A 1.14(5) . ?
C18 C17 1.364(8) . ?
F6B C26B 1.351(17) . ?
C15 C16 1.362(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(8) . ?
F8B C28B 1.333(18) . ?
C16 C17 1.365(10) . ?
C5 H5 0.9500 . ?
C30B C29B 1.36(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.411(9) . ?
C29A C28A 1.22(6) . ?
C29A C30A 1.52(7) . ?
C22 H22 0.9500 . ?
B1 H1 1.0000 . ?
C28A F8A 1.36(3) . ?
C28A C27A 1.20(4) . ?
F6A C26A 1.35(2) . ?
F7B C27B 1.344(17) . ?
C26B C27B 1.39(2) . ?
C27B C28B 1.26(3) . ?
F7A C27A 1.43(2) . ?
O5B H5BA 0.8700 . ?
O5B H5BB 0.8705 . ?
C27A C26A 1.37(2) . ?
F9B C29B 1.370(15) . ?
C28B C29B 1.34(2) . ?
C30A F10A 1.31(4) . ?
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 172.2(4) . . . . ?
Co1 N13 C31 C32 -8.3(5) . . . . ?
Co1 N13 C25 C30B -77.0(13) . . . . ?
Co1 N13 C25 C26B 82.9(11) . . . . ?
Co1 N13 C25 C26A 118.4(8) . . . . ?
Co1 N13 C25 C30A -65(4) . . . . ?
Co1 N10 C13 C14 -87.8(6) . . . . ?
Co1 N10 C13 C18 86.0(5) . . . . ?
Co1 N10 C19 N11 174.9(4) . . . . ?
Co1 N10 C19 C20 -4.6(6) . . . . ?
Co1 N12 C24 C23 -178.6(4) . . . . ?
Co1 N12 C20 C19 -5.6(5) . . . . ?
Co1 N12 C20 C21 175.6(4) . . . . ?
Co1 N15 C32 C31 1.8(5) . . . . ?
Co1 N15 C32 C33 -176.9(3) . . . . ?
Co1 N15 C36 C35 177.6(4) . . . . ?
Fe1 N6 N5 C6 178.1(3) . . . . ?
Fe1 N6 N5 B1 0.6(6) . . . . ?
Fe1 N6 C8 C7 -177.9(3) . . . . ?
Fe1 N3 N4 C5 170.7(3) . . . . ?
Fe1 N3 N4 B1 -3.5(6) . . . . ?
Fe1 N3 C3 C4 -169.8(3) . . . . ?
Fe1 N8 N7 C9 -179.9(3) . . . . ?
Fe1 N8 N7 B1 -1.1(6) . . . . ?
Fe1 N8 C11 C10 180.0(4) . . . . ?
N13 C31 C32 N15 4.2(6) . . . . ?
N13 C31 C32 C33 -177.1(4) . . . . ?
N13 C25 C30B F10B -7(3) . . . . ?
N13 C25 C30B C29B 172.3(14) . . . . ?
N13 C25 C26B F6B 13.1(17) . . . . ?
N13 C25 C26B C27B -173.8(13) . . . . ?
N13 C25 C26A F6A 0.2(19) . . . . ?
N13 C25 C26A C27A -176.1(15) . . . . ?
N13 C25 C30A C29A 175(2) . . . . ?
N13 C25 C30A F10A -3(6) . . . . ?
F5 C18 C17 F4 1.8(9) . . . . ?
F5 C18 C17 C16 179.8(5) . . . . ?
F1 C14 C15 F2 0.3(8) . . . . ?
F1 C14 C15 C16 -178.2(5) . . . . ?
F2 C15 C16 F3 -0.1(9) . . . . ?
F2 C15 C16 C17 -178.3(5) . . . . ?
N6 N5 C6 C7 -0.1(6) . . . . ?
N6 N5 B1 N4 -58.2(6) . . . . ?
N6 N5 B1 N7 56.9(6) . . . . ?
N6 C8 C7 C6 0.4(6) . . . . ?
N10 C13 C14 F1 -7.2(8) . . . . ?
N10 C13 C14 C15 174.9(5) . . . . ?
N10 C13 C18 F5 6.1(8) . . . . ?
N10 C13 C18 C17 -175.7(5) . . . . ?
N10 C19 C20 N12 6.7(6) . . . . ?
N10 C19 C20 C21 -174.6(5) . . . . ?
N12 C24 C23 C22 2.5(8) . . . . ?
N12 C20 C21 C22 3.6(9) . . . . ?
N15 C32 C33 C34 -1.4(7) . . . . ?
N15 C36 C35 C34 -0.2(7) . . . . ?
N5 N6 C8 C7 -0.5(5) . . . . ?
N3 N4 C5 C4 1.2(6) . . . . ?
N3 N4 B1 N5 60.4(6) . . . . ?
N3 N4 B1 N7 -54.6(6) . . . . ?
N3 C3 C4 C5 0.4(6) . . . . ?
N8 N7 C9 C10 -0.4(6) . . . . ?
N8 N7 B1 N5 -56.9(6) . . . . ?
N8 N7 B1 N4 57.2(6) . . . . ?
N8 C11 C10 C9 0.5(6) . . . . ?
F3 C16 C17 F4 -0.9(9) . . . . ?
F3 C16 C17 C18 -179.0(5) . . . . ?
N4 N3 C3 C4 0.3(5) . . . . ?
N14 C31 C32 N15 -176.3(4) . . . . ?
N14 C31 C32 C33 2.4(7) . . . . ?
N7 N8 C11 C10 -0.7(5) . . . . ?
F10B C30B C29B F9B 0(3) . . . . ?
F10B C30B C29B C28B 178.7(17) . . . . ?
F9A C29A C28A F8A 6(6) . . . . ?
F9A C29A C28A C27A 174(3) . . . . ?
F9A C29A C30A C25 -174(4) . . . . ?
F9A C29A C30A F10A 4(6) . . . . ?
C31 N13 C25 C30B 94.1(13) . . . . ?
C31 N13 C25 C26B -106.0(10) . . . . ?
C31 N13 C25 C26A -70.5(9) . . . . ?
C31 N13 C25 C30A 106(4) . . . . ?
C31 C32 C33 C34 180.0(4) . . . . ?
C32 N15 C36 C35 -0.9(7) . . . . ?
C13 N10 C19 N11 4.8(8) . . . . ?
C13 N10 C19 C20 -174.7(4) . . . . ?
C13 C14 C15 F2 178.2(5) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C13 C18 C17 F4 -176.4(5) . . . . ?
C13 C18 C17 C16 1.6(9) . . . . ?
N11 C19 C20 N12 -172.8(5) . . . . ?
N11 C19 C20 C21 5.8(8) . . . . ?
C3 N3 N4 C5 -1.0(5) . . . . ?
C3 N3 N4 B1 -175.1(4) . . . . ?
C3 C4 C5 N4 -1.0(6) . . . . ?
C8 N6 N5 C6 0.3(5) . . . . ?
C8 N6 N5 B1 -177.2(4) . . . . ?
C8 C7 C6 N5 -0.2(6) . . . . ?
C24 N12 C20 C19 176.0(4) . . . . ?
C24 N12 C20 C21 -2.7(7) . . . . ?
C24 C23 C22 C21 -1.5(9) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C36 N15 C32 C31 -179.5(4) . . . . ?
C36 N15 C32 C33 1.7(6) . . . . ?
C6 N5 B1 N4 125.0(6) . . . . ?
C6 N5 B1 N7 -120.0(6) . . . . ?
C35 C34 C33 C32 0.2(7) . . . . ?
C11 N8 N7 C9 0.7(5) . . . . ?
C11 N8 N7 B1 179.5(4) . . . . ?
C11 C10 C9 N7 0.0(6) . . . . ?
C9 N7 B1 N5 121.6(6) . . . . ?
C9 N7 B1 N4 -124.3(6) . . . . ?
C19 N10 C13 C14 81.4(6) . . . . ?
C19 N10 C13 C18 -104.8(6) . . . . ?
C19 C20 C21 C22 -175.0(5) . . . . ?
C20 N12 C24 C23 -0.4(7) . . . . ?
C20 C21 C22 C23 -1.4(9) . . . . ?
C14 C13 C18 F5 -179.9(5) . . . . ?
C14 C13 C18 C17 -1.7(8) . . . . ?
C14 C15 C16 F3 178.4(5) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C25 N13 C31 N14 0.5(7) . . . . ?
C25 N13 C31 C32 180.0(4) . . . . ?
C25 C30B C29B F9B -179.9(14) . . . . ?
C25 C30B C29B C28B -1(3) . . . . ?
C25 C26B C27B F7B -166.4(14) . . . . ?
C25 C26B C27B C28B 7(3) . . . . ?
C18 C13 C14 F1 178.9(5) . . . . ?
C18 C13 C14 C15 1.1(8) . . . . ?
F6B C26B C27B F7B 6(2) . . . . ?
F6B C26B C27B C28B 179.8(18) . . . . ?
C15 C16 C17 F4 177.2(5) . . . . ?
C15 C16 C17 C18 -0.9(10) . . . . ?
F8B C28B C29B C30B 178.7(18) . . . . ?
F8B C28B C29B F9B -2(2) . . . . ?
C5 N4 B1 N5 -112.2(6) . . . . ?
C5 N4 B1 N7 132.8(5) . . . . ?
C30B C25 C26B F6B 174.5(15) . . . . ?
C30B C25 C26B C27B -12(2) . . . . ?
C29A C28A C27A F7A -179(3) . . . . ?
C29A C28A C27A C26A 12(5) . . . . ?
B1 N5 C6 C7 176.9(5) . . . . ?
B1 N4 C5 C4 174.4(5) . . . . ?
B1 N7 C9 C10 -179.0(5) . . . . ?
C28A C29A C30A C25 12(7) . . . . ?
C28A C29A C30A F10A -170(4) . . . . ?
C28A C27A C26A C25 -8(4) . . . . ?
C28A C27A C26A F6A 175(3) . . . . ?
F7B C27B C28B F8B -8(3) . . . . ?
F7B C27B C28B C29B 176.4(14) . . . . ?
C26B C25 C30B F10B -170.4(17) . . . . ?
C26B C25 C30B C29B 9(3) . . . . ?
C26B C27B C28B F8B 178.6(15) . . . . ?
C26B C27B C28B C29B 3(3) . . . . ?
C27B C28B C29B C30B -5(3) . . . . ?
C27B C28B C29B F9B 173.4(16) . . . . ?
F7A C27A C26A C25 -178.6(14) . . . . ?
F7A C27A C26A F6A 5(3) . . . . ?
F8A C28A C27A F7A -11(5) . . . . ?
F8A C28A C27A C26A 179(2) . . . . ?
C26A C25 C30A C29A -8(5) . . . . ?
C26A C25 C30A F10A 174(3) . . . . ?
C30A C25 C26A F6A -177(3) . . . . ?
C30A C25 C26A C27A 7(3) . . . . ?
C30A C29A C28A F8A 179(3) . . . . ?
C30A C29A C28A C27A -13(6) . . . . ?
