#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:01:28 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715989.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_7715989
loop_
_publ_author_name
'Yadav, Jyoti'
'Nandi, Monojit'
'Kharel, Ranjan'
'Mukherjee, Moubani'
'Konar, Sanjit'
_publ_section_title
;
 Thermal and protonation-induced electron transfer coupled spin transition
 in a discrete [Fe₂Co₃] Prussian blue analogue.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8910
_journal_page_last               8914
_journal_paper_doi               10.1039/d4dt00593g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C45 H30 Co1.5 F9 Fe N15, 6(H2 O)'
_chemical_formula_sum            'C45 H42 Co1.5 F9 Fe N15 O6'
_chemical_formula_weight         1204.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.411(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.9299(12)
_cell_length_b                   19.9584(12)
_cell_length_c                   23.2361(11)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.910
_cell_measurement_theta_min      2.226
_cell_volume                     13195.5(12)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99634
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.963
_diffrn_reflns_theta_min         2.399
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.9348.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       Plate-like
_exptl_crystal_F_000             4900
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         12726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+25.4760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10061
_reflns_number_total             12726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00593g2.cif
_cod_data_source_block           Complex-1
_cod_depositor_comments          'Adding full bibliography for 7715989.cif.'
_cod_original_formula_sum        'C45 H42 Co1.50 F9 Fe N15 O6'
_cod_database_code               7715989
_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 C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6a,H6b), O1(H1a,H1b), O4(H4a,H4b), O5(H5c,H5d), O2(H2c,H2d), O3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C12(H12), C1(H1), C16(H16), C8(H8), C11(H11), C41(H41), C36(H36),
 C40(H40), C9(H9), C33(H33), C14(H14), C2(H2), C25(H25), C4(H4), C17(H17),
 C23(H23), C3(H3), C19(H19), C35(H35), C43(H43), C34(H34), C44(H44), C24(H24)
2.c X=CH2 refined with riding coordinates:
 N2(H2a,H2b), N5(H5a,H5b), N14(H14a,H14b)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.60049(2) 0.66053(2) 0.70900(2) 0.02464(10) Uani 1 1 d . . . . .
Fe1 Fe 0.55181(2) 0.75200(2) 0.88307(2) 0.02543(10) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.93856(3) 0.750000 0.03365(14) Uani 1 2 d S T P . .
N4 N 0.60811(7) 0.60670(11) 0.64250(10) 0.0286(5) Uani 1 1 d . . . . .
N8 N 0.59190(7) 0.70736(11) 0.77677(10) 0.0287(5) Uani 1 1 d . . . . .
F8 F 0.28970(7) 1.15077(13) 0.63496(11) 0.0750(7) Uani 1 1 d . . . . .
N7 N 0.53762(8) 0.67941(11) 0.67357(9) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.66578(7) 0.64727(11) 0.74263(10) 0.0300(5) Uani 1 1 d . . . . .
N1 N 0.62503(8) 0.74069(11) 0.67865(10) 0.0289(5) Uani 1 1 d . . . . .
N6 N 0.58085(7) 0.57549(11) 0.73688(10) 0.0290(5) Uani 1 1 d . . . . .
F1 F 0.66222(8) 0.40359(12) 0.90280(11) 0.0732(6) Uani 1 1 d . . . . .
N13 N 0.56331(8) 0.94440(12) 0.73387(11) 0.0376(6) Uani 1 1 d . . . . .
F3 F 0.72223(10) 0.44698(15) 0.95534(11) 0.0905(8) Uani 1 1 d . . . . .
N15 N 0.48877(8) 1.00609(12) 0.68965(11) 0.0373(6) Uani 1 1 d . . . . .
N12 N 0.51467(9) 0.87226(12) 0.80777(11) 0.0382(6) Uani 1 1 d . . . . .
F5 F 0.71106(9) 0.73347(11) 0.44877(11) 0.0745(7) Uani 1 1 d . . . . .
F2 F 0.73079(9) 0.38263(13) 0.88468(12) 0.0924(9) Uani 1 1 d . . . . .
N2 N 0.74047(8) 0.69460(14) 0.75139(13) 0.0471(7) Uani 1 1 d . . . . .
H2A H 0.753479 0.662460 0.774773 0.057 Uiso 1 1 calc R . . . .
H2B H 0.757881 0.727391 0.741655 0.057 Uiso 1 1 calc R . . . .
F7 F 0.27766(8) 1.07217(16) 0.57261(13) 0.0935(9) Uani 1 1 d . . . . .
C26 C 0.56701(10) 0.56459(15) 0.78815(13) 0.0376(7) Uani 1 1 d . . . . .
H26 H 0.564071 0.601434 0.813130 0.045 Uiso 1 1 calc R . . . .
F9 F 0.27544(8) 1.05377(16) 0.66327(15) 0.1105(12) Uani 1 1 d . . . . .
C28 C 0.57920(8) 0.72654(13) 0.81822(11) 0.0259(5) Uani 1 1 d . . . . .
C27 C 0.50275(9) 0.70359(13) 0.65162(11) 0.0253(5) Uani 1 1 d . . . . .
N9 N 0.59147(11) 0.62536(16) 0.94815(14) 0.0607(8) Uani 1 1 d . . . . .
N10 N 0.63808(9) 0.83530(16) 0.93681(13) 0.0533(7) Uani 1 1 d . . . . .
C32 C 0.52724(9) 0.82791(14) 0.83855(11) 0.0296(6) Uani 1 1 d . . . . .
C5 C 0.67227(10) 0.74697(14) 0.69155(13) 0.0342(6) Uani 1 1 d . . . . .
C6 C 0.69487(9) 0.69362(15) 0.73093(13) 0.0348(6) Uani 1 1 d . . . . .
C12 C 0.67825(10) 0.60435(16) 0.84146(13) 0.0398(7) Uani 1 1 d . . . . .
H12 H 0.669584 0.646679 0.854901 0.048 Uiso 1 1 calc R . . . .
C15 C 0.62252(10) 0.63457(13) 0.59215(12) 0.0312(6) Uani 1 1 d . . . . .
N11 N 0.50238(10) 0.79311(17) 0.98400(12) 0.0576(8) Uani 1 1 d . . . . .
F4 F 0.64123(12) 0.74871(18) 0.40914(13) 0.1149(12) Uani 1 1 d . . . . .
N5 N 0.60348(12) 0.49723(13) 0.60597(13) 0.0605(9) Uani 1 1 d . . . . .
H5A H 0.613259 0.509106 0.573719 0.073 Uiso 1 1 calc R . . . .
H5B H 0.596646 0.455043 0.611606 0.073 Uiso 1 1 calc R . . . .
C22 C 0.58373(10) 0.52315(14) 0.70091(13) 0.0356(6) Uani 1 1 d . . . . .
F6 F 0.67192(16) 0.81331(13) 0.47730(16) 0.1386(16) Uani 1 1 d . . . . .
C7 C 0.68117(9) 0.59503(14) 0.78308(12) 0.0317(6) Uani 1 1 d . . . . .
C30 C 0.60601(10) 0.80357(15) 0.91665(12) 0.0351(6) Uani 1 1 d . . . . .
C1 C 0.60015(10) 0.78635(14) 0.64392(12) 0.0365(6) Uani 1 1 d . . . . .
H1 H 0.566846 0.783067 0.636111 0.044 Uiso 1 1 calc R . . . .
C16 C 0.66952(11) 0.63391(15) 0.58672(13) 0.0379(7) Uani 1 1 d . . . . .
H16 H 0.691491 0.609095 0.613884 0.045 Uiso 1 1 calc R . . . .
C29 C 0.57704(10) 0.67357(16) 0.92425(12) 0.0371(7) Uani 1 1 d . . . . .
C8 C 0.69564(10) 0.53415(16) 0.76378(13) 0.0393(7) Uani 1 1 d . . . . .
H8 H 0.699131 0.528886 0.724155 0.047 Uiso 1 1 calc R . . . .
C37 C 0.56916(10) 0.99035(16) 0.69327(16) 0.0461(8) Uani 1 1 d . . . . .
C21 C 0.59904(11) 0.54288(14) 0.64606(13) 0.0373(7) Uani 1 1 d . . . . .
C11 C 0.68809(11) 0.55136(19) 0.87966(14) 0.0489(8) Uani 1 1 d . . . . .
H11 H 0.686328 0.557294 0.919769 0.059 Uiso 1 1 calc R . . . .
C41 C 0.36604(11) 1.01632(18) 0.61094(16) 0.0513(9) Uani 1 1 d . . . . .
H41 H 0.345070 0.992350 0.581966 0.062 Uiso 1 1 calc R . . . .
C36 C 0.61291(11) 1.00637(18) 0.68094(19) 0.0569(9) Uani 1 1 d . . . . .
H36 H 0.616222 1.038742 0.651990 0.068 Uiso 1 1 calc R . . . .
C39 C 0.44255(10) 1.03168(15) 0.66821(14) 0.0395(7) Uani 1 1 d . . . . .
C40 C 0.41269(10) 0.99596(17) 0.62580(14) 0.0437(7) Uani 1 1 d . . . . .
H40 H 0.423806 0.958358 0.607251 0.052 Uiso 1 1 calc R . . . .
C9 C 0.70494(12) 0.48127(17) 0.80225(15) 0.0475(8) Uani 1 1 d . . . . .
H9 H 0.714367 0.439218 0.789090 0.057 Uiso 1 1 calc R . . . .
C31 C 0.52088(10) 0.77676(17) 0.94602(12) 0.0386(7) Uani 1 1 d . . . . .
C33 C 0.60129(11) 0.91151(18) 0.76200(14) 0.0472(8) Uani 1 1 d . . . . .
H33 H 0.597442 0.877456 0.789303 0.057 Uiso 1 1 calc R . . . .
C14 C 0.59042(12) 0.66808(17) 0.55167(14) 0.0479(8) Uani 1 1 d . . . . .
H14 H 0.557998 0.667268 0.554107 0.057 Uiso 1 1 calc R . . . .
C2 C 0.62144(12) 0.83815(15) 0.61905(14) 0.0456(8) Uani 1 1 d . . . . .
H2 H 0.603002 0.869907 0.594453 0.055 Uiso 1 1 calc R . . . .
C38 C 0.52460(11) 1.02326(16) 0.66596(17) 0.0519(9) Uani 1 1 d . . . . .
C25 C 0.55692(12) 0.50054(17) 0.80534(15) 0.0490(8) Uani 1 1 d . . . . .
H25 H 0.547596 0.493559 0.842041 0.059 Uiso 1 1 calc R . . . .
C4 C 0.69565(11) 0.79772(16) 0.66777(15) 0.0450(8) Uani 1 1 d . . . . .
H4 H 0.728921 0.801226 0.676983 0.054 Uiso 1 1 calc R . . . .
C17 C 0.68472(12) 0.66873(16) 0.54251(15) 0.0466(8) Uani 1 1 d . . . . .
H17 H 0.716956 0.667933 0.539127 0.056 Uiso 1 1 calc R . . . .
C42 C 0.35007(11) 1.07055(18) 0.63768(16) 0.0502(9) Uani 1 1 d . . . . .
C23 C 0.57362(13) 0.45869(16) 0.71584(17) 0.0537(9) Uani 1 1 d . . . . .
H23 H 0.575668 0.422499 0.689861 0.064 Uiso 1 1 calc R . . . .
C3 C 0.66943(13) 0.84312(16) 0.63030(15) 0.0496(8) Uani 1 1 d . . . . .
H3 H 0.684647 0.877538 0.612502 0.060 Uiso 1 1 calc R . . . .
C10 C 0.70050(11) 0.48965(17) 0.86020(14) 0.0470(8) Uani 1 1 d . . . . .
N14 N 0.52374(11) 1.06606(19) 0.6226(2) 0.0959(16) Uani 1 1 d . . . . .
H14A H 0.497249 1.085879 0.607029 0.115 Uiso 1 1 calc R . . . .
H14B H 0.549663 1.074816 0.609171 0.115 Uiso 1 1 calc R . . . .
C19 C 0.60579(14) 0.70335(19) 0.50690(16) 0.0594(10) Uani 1 1 d . . . . .
H19 H 0.583852 0.726727 0.478584 0.071 Uiso 1 1 calc R . . . .
C35 C 0.65169(12) 0.9736(2) 0.71222(18) 0.0614(11) Uani 1 1 d . . . . .
H35 H 0.682364 0.984340 0.705837 0.074 Uiso 1 1 calc R . . . .
C43 C 0.38015(13) 1.10704(19) 0.67818(18) 0.0595(10) Uani 1 1 d . . . . .
H43 H 0.369095 1.145351 0.695825 0.071 Uiso 1 1 calc R . . . .
C34 C 0.64562(12) 0.9262(2) 0.75202(16) 0.0620(11) Uani 1 1 d . . . . .
H34 H 0.672067 0.903059 0.773061 0.074 Uiso 1 1 calc R . . . .
C44 C 0.42705(12) 1.08765(17) 0.69334(17) 0.0545(9) Uani 1 1 d . . . . .
H44 H 0.448217 1.113077 0.720965 0.065 Uiso 1 1 calc R . . . .
C18 C 0.65329(13) 0.70421(17) 0.50380(15) 0.0516(9) Uani 1 1 d . . . . .
C24 C 0.56044(13) 0.44766(17) 0.76932(17) 0.0557(9) Uani 1 1 d . . . . .
H24 H 0.553892 0.403526 0.780888 0.067 Uiso 1 1 calc R . . . .
C13 C 0.70525(15) 0.4314(2) 0.90072(19) 0.0657(11) Uani 1 1 d . . . . .
C45 C 0.29861(13) 1.0876(2) 0.6267(2) 0.0688(12) Uani 1 1 d . . . . .
C20 C 0.66962(19) 0.7487(2) 0.4597(2) 0.0754(14) Uani 1 1 d . . . . .
O6 O 0.62347(10) 0.49960(13) 0.99151(11) 0.0589(7) Uani 1 1 d . . . . .
H6A H 0.616923 0.538170 0.974589 0.088 Uiso 1 1 d G . . . .
H6B H 0.601233 0.473070 0.974557 0.088 Uiso 1 1 d G . . . .
O1 O 0.71695(10) 0.90417(19) 0.99779(14) 0.0814(9) Uani 1 1 d . . . . .
H1A H 0.701283 0.939949 1.003785 0.122 Uiso 1 1 d G . . . .
H1B H 0.697632 0.881576 0.971828 0.122 Uiso 1 1 d G . . . .
O4 O 0.80037(12) 0.6204(2) 0.84305(19) 0.1045(12) Uani 1 1 d . . . . .
H4A H 0.799134 0.613294 0.879667 0.157 Uiso 1 1 d G . . . .
H4B H 0.825606 0.644375 0.843869 0.157 Uiso 1 1 d G . . . .
O5 O 0.70484(12) 0.4282(2) 0.55222(16) 0.0898(10) Uani 1 1 d . . . . .
H5C H 0.728549 0.426897 0.533962 0.135 Uiso 1 1 d G . . . .
H5D H 0.691577 0.466735 0.542491 0.135 Uiso 1 1 d G . . . .
O2 O 0.70407(11) 0.7957(2) 0.85449(17) 0.0923(11) Uani 1 1 d . . . . .
H2C H 0.724611 0.824599 0.846806 0.138 Uiso 1 1 d G . . . .
H2D H 0.685493 0.818798 0.872454 0.138 Uiso 1 1 d G . . . .
O3 O 0.77045(15) 0.7088(2) 0.92086(16) 0.0992(11) Uani 1 1 d . . . . .
H3A H 0.751134 0.741730 0.910034 0.149 Uiso 1 1 d G . . . .
H3B H 0.762373 0.693683 0.952760 0.149 Uiso 1 1 d G . . . .
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'
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
N4 Co1 N3 90.16(9) . . ?
N4 Co1 N1 93.79(9) . . ?
N4 Co1 N6 82.11(9) . . ?
N8 Co1 N4 175.77(9) . . ?
N8 Co1 N7 90.19(9) . . ?
N8 Co1 N3 89.82(9) . . ?
N8 Co1 N1 90.40(9) . . ?
N8 Co1 N6 93.68(9) . . ?
N7 Co1 N4 90.14(9) . . ?
N7 Co1 N3 175.86(10) . . ?
N7 Co1 N1 93.67(9) . . ?
N7 Co1 N6 90.16(9) . . ?
N3 Co1 N1 82.19(10) . . ?
N3 Co1 N6 93.97(9) . . ?
N1 Co1 N6 174.40(9) . . ?
C28 Fe1 C27 87.77(10) . 2_656 ?
C28 Fe1 C32 87.13(11) . . ?
C28 Fe1 C30 92.22(12) . . ?
C28 Fe1 C29 90.10(12) . . ?
C28 Fe1 C31 176.90(11) . . ?
C27 Fe1 C30 178.03(12) 2_656 . ?
C27 Fe1 C29 90.50(12) 2_656 . ?
C27 Fe1 C31 89.33(11) 2_656 . ?
C32 Fe1 C27 88.52(11) . 2_656 ?
C32 Fe1 C30 89.51(12) . . ?
C32 Fe1 C29 177.10(12) . . ?
C32 Fe1 C31 91.70(13) . . ?
C29 Fe1 C30 91.47(12) . . ?
C29 Fe1 C31 91.02(13) . . ?
C31 Fe1 C30 90.64(12) . . ?
N13 Co2 N13 173.10(14) 2_656 . ?
N15 Co2 N13 93.30(10) 2_656 . ?
N15 Co2 N13 93.30(10) . 2_656 ?
N15 Co2 N13 81.86(10) . . ?
N15 Co2 N13 81.86(10) 2_656 2_656 ?
N15 Co2 N15 91.40(15) . 2_656 ?
N12 Co2 N13 90.20(10) 2_656 . ?
N12 Co2 N13 94.66(11) 2_656 2_656 ?
N12 Co2 N13 94.66(11) . . ?
N12 Co2 N13 90.20(10) . 2_656 ?
N12 Co2 N15 89.20(10) . 2_656 ?
N12 Co2 N15 176.50(11) . . ?
N12 Co2 N15 89.20(10) 2_656 . ?
N12 Co2 N15 176.49(11) 2_656 2_656 ?
N12 Co2 N12 90.41(14) 2_656 . ?
C15 N4 Co1 122.26(17) . . ?
C21 N4 Co1 116.07(19) . . ?
C21 N4 C15 121.7(2) . . ?
C28 N8 Co1 165.7(2) . . ?
C27 N7 Co1 166.4(2) . . ?
C6 N3 Co1 115.95(19) . . ?
C6 N3 C7 121.2(2) . . ?
C7 N3 Co1 122.43(17) . . ?
C5 N1 Co1 114.77(19) . . ?
C1 N1 Co1 126.18(19) . . ?
C1 N1 C5 118.9(2) . . ?
C26 N6 Co1 126.3(2) . . ?
C26 N6 C22 119.1(2) . . ?
C22 N6 Co1 114.59(18) . . ?
C37 N13 Co2 114.76(19) . . ?
C33 N13 Co2 126.5(2) . . ?
C33 N13 C37 118.5(3) . . ?
C39 N15 Co2 121.68(19) . . ?
C38 N15 Co2 116.6(2) . . ?
C38 N15 C39 121.5(3) . . ?
C32 N12 Co2 171.1(2) . . ?
H2A N2 H2B 120.0 . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
N6 C26 H26 119.4 . . ?
N6 C26 C25 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
N8 C28 Fe1 173.2(2) . . ?
N7 C27 Fe1 174.2(2) . 2_656 ?
N12 C32 Fe1 173.8(2) . . ?
N1 C5 C6 112.8(2) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 125.4(3) . . ?
N3 C6 N2 125.0(3) . . ?
N3 C6 C5 114.1(2) . . ?
N2 C6 C5 121.0(3) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C7 119.0(3) . . ?
C16 C15 N4 120.5(3) . . ?
C14 C15 N4 119.5(3) . . ?
C14 C15 C16 119.7(3) . . ?
H5A N5 H5B 120.0 . . ?
C21 N5 H5A 120.0 . . ?
C21 N5 H5B 120.0 . . ?
N6 C22 C21 112.9(2) . . ?
N6 C22 C23 121.8(3) . . ?
C23 C22 C21 125.2(3) . . ?
C12 C7 N3 118.8(2) . . ?
C8 C7 N3 120.4(2) . . ?
C8 C7 C12 120.6(3) . . ?
N10 C30 Fe1 179.0(3) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
N9 C29 Fe1 178.3(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
N13 C37 C36 122.5(3) . . ?
N13 C37 C38 113.0(3) . . ?
C36 C37 C38 124.4(3) . . ?
N4 C21 N5 125.4(3) . . ?
N4 C21 C22 114.2(2) . . ?
N5 C21 C22 120.4(3) . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.7(3) . . ?
C37 C36 H36 121.1 . . ?
C37 C36 C35 117.8(4) . . ?
C35 C36 H36 121.1 . . ?
C40 C39 N15 119.1(3) . . ?
C44 C39 N15 119.9(3) . . ?
C44 C39 C40 120.8(3) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 C41 118.6(3) . . ?
C39 C40 H40 120.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
N11 C31 Fe1 178.6(3) . . ?
N13 C33 H33 119.4 . . ?
N13 C33 C34 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C19 119.4(3) . . ?
C19 C14 H14 120.3 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
N15 C38 C37 113.5(3) . . ?
N15 C38 N14 125.9(3) . . ?
N14 C38 C37 120.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 C45 120.5(4) . . ?
C43 C42 C45 118.9(4) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 C13 119.3(3) . . ?
C9 C10 C13 120.5(3) . . ?
C38 N14 H14A 120.0 . . ?
C38 N14 H14B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C39 C44 C43 119.8(3) . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 C20 120.5(4) . . ?
C19 C18 C20 118.7(3) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
F1 C13 C10 111.0(3) . . ?
F3 C13 F1 104.2(3) . . ?
F3 C13 F2 108.5(3) . . ?
F3 C13 C10 113.8(4) . . ?
F2 C13 F1 105.7(4) . . ?
F2 C13 C10 113.0(3) . . ?
F8 C45 F7 107.2(3) . . ?
F8 C45 F9 104.8(4) . . ?
F8 C45 C42 114.2(4) . . ?
F7 C45 F9 106.5(4) . . ?
F7 C45 C42 112.1(4) . . ?
F9 C45 C42 111.5(3) . . ?
F5 C20 F4 106.0(4) . . ?
F5 C20 F6 106.5(4) . . ?
F5 C20 C18 114.3(3) . . ?
F4 C20 F6 105.1(4) . . ?
F4 C20 C18 113.1(4) . . ?
F6 C20 C18 111.3(3) . . ?
H6A O6 H6B 104.5 . . ?
H1A O1 H1B 104.4 . . ?
H4A O4 H4B 104.5 . . ?
H5C O5 H5D 104.5 . . ?
H2C O2 H2D 104.5 . . ?
H3A O3 H3B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.927(2) . ?
Co1 N8 1.886(2) . ?
Co1 N7 1.894(2) . ?
Co1 N3 1.927(2) . ?
Co1 N1 1.934(2) . ?
Co1 N6 1.938(2) . ?
Fe1 C28 1.894(3) . ?
Fe1 C27 1.901(3) 2_656 ?
Fe1 C32 1.899(3) . ?
Fe1 C30 1.920(3) . ?
Fe1 C29 1.909(3) . ?
Fe1 C31 1.913(3) . ?
Co2 N13 1.938(2) . ?
Co2 N13 1.938(2) 2_656 ?
Co2 N15 1.930(2) . ?
Co2 N15 1.930(2) 2_656 ?
Co2 N12 1.878(3) . ?
Co2 N12 1.878(3) 2_656 ?
N4 C15 1.424(3) . ?
N4 C21 1.306(4) . ?
N8 C28 1.156(3) . ?
F8 C45 1.307(5) . ?
N7 C27 1.151(3) . ?
N3 C6 1.312(4) . ?
N3 C7 1.420(3) . ?
N1 C5 1.351(4) . ?
N1 C1 1.338(4) . ?
N6 C26 1.341(3) . ?
N6 C22 1.350(4) . ?
F1 C13 1.372(5) . ?
N13 C37 1.348(4) . ?
N13 C33 1.344(4) . ?
F3 C13 1.313(5) . ?
N15 C39 1.434(3) . ?
N15 C38 1.304(4) . ?
N12 C32 1.155(4) . ?
F5 C20 1.305(5) . ?
F2 C13 1.316(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C6 1.319(4) . ?
F7 C45 1.329(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(4) . ?
F9 C45 1.355(4) . ?
N9 C29 1.151(4) . ?
N10 C30 1.151(4) . ?
C5 C6 1.477(4) . ?
C5 C4 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C7 1.387(4) . ?
C12 C11 1.377(4) . ?
C15 C16 1.388(4) . ?
C15 C14 1.371(4) . ?
N11 C31 1.159(4) . ?
F4 C20 1.307(6) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C21 1.326(4) . ?
C22 C21 1.476(4) . ?
C22 C23 1.378(4) . ?
F6 C20 1.351(5) . ?
C7 C8 1.386(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(4) . ?
C37 C36 1.384(5) . ?
C37 C38 1.483(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.392(4) . ?
C41 C42 1.369(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(5) . ?
C39 C40 1.385(4) . ?
C39 C44 1.373(5) . ?
C40 H40 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(5) . ?
C14 H14 0.9500 . ?
C14 C19 1.394(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(5) . ?
C38 N14 1.318(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.362(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(5) . ?
C42 C43 1.370(5) . ?
C42 C45 1.504(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C3 H3 0.9500 . ?
C10 C13 1.487(5) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
C19 H19 0.9500 . ?
C19 C18 1.389(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.357(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(5) . ?
C34 H34 0.9500 . ?
C44 H44 0.9500 . ?
C18 C20 1.495(5) . ?
C24 H24 0.9500 . ?
O6 H6A 0.8696 . ?
O6 H6B 0.8706 . ?
O1 H1A 0.8703 . ?
O1 H1B 0.8705 . ?
O4 H4A 0.8696 . ?
O4 H4B 0.8705 . ?
O5 H5C 0.8696 . ?
O5 H5D 0.8703 . ?
O2 H2C 0.8699 . ?
O2 H2D 0.8702 . ?
O3 H3A 0.8697 . ?
O3 H3B 0.8705 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.280 -0.252 1945.4 551.2 '4 H2O'
2 0.500 -0.698 0.541 1945.4 551.2 '4 H2O'
