#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:20:25 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128312.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_7128312
loop_
_publ_author_name
'Yadav, Jyoti'
'Mondal, Dibya Jyoti'
'Konar, Sanjit'
_publ_section_title
;
 High-temperature electron transfer coupled spin transition (ETCST) with
 hysteresis in a discrete [Fe₂Co₂] Prussian blue
 analogue.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5925
_journal_page_last               5928
_journal_paper_doi               10.1039/d1cc01160j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C40 H39.96 B Co Fe N13, Cl O4, 2(H2 O), C H4 O, C H O'
_chemical_formula_sum            'C42 H48.97 B Cl Co Fe N13 O8'
_chemical_formula_weight         1024.94
_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     iterative
_audit_creation_date             2020-02-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.752(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6224(9)
_cell_length_b                   16.1549(10)
_cell_length_c                   22.4930(16)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.26
_cell_volume                     4764.1(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1453
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68687
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.169
_diffrn_reflns_theta_max         24.169
_diffrn_reflns_theta_min         2.023
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.8714.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0546
_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)+(0.0250P)²+7.7149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5198
_reflns_number_total             7590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01160j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7128312.cif.'
_cod_database_code               7128312
_shelx_shelxl_version_number     2016/6
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(H6)=Sof(H5)=1-FVAR(1)
 Fixed Sof: O0AA(0.5) O1AA(0.5) O2AA(0.5) O3AA(0.5)
3.a Free rotating group:
 O1(H1A,H1B), O2AA(H2AA,H2AB)
3.b Ternary CH refined with riding coordinates:
 B01R(H01R)
3.c Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C28(H28A,H28B), C19(H19A,H19B), C26(H26A,H26B), C27(H27A,
 H27B), C18(H18A,H18B)
3.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C40(H40), C39(H39), C37(H37), C38(H38), C7(H7), C16(H16), C1(H1),
 C4(H4), C21(H21), C34(H34), C14(H14), C15(H15), C3(H3), C25(H25), C9(H9),
 C6(H6), C30(H30), C8(H8), C5(H5), C2(H2), C32(H32), C33(H33), C31(H31),
 C22(H22), C24(H24), C23(H23), C0AA(H0AA)
3.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
3.f Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_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 0.65869(4) 0.34691(3) 0.57807(2) 0.01233(15) Uani 1 1 d . . . . .
Fe1 Fe 0.43729(4) 0.37628(3) 0.36718(3) 0.01370(15) Uani 1 1 d . . . . .
Cl1 Cl 0.93273(8) 0.70151(6) 0.41845(5) 0.0202(3) Uani 1 1 d . . . . .
O5 O 1.0107(2) 0.66964(19) 0.46932(13) 0.0373(9) Uani 1 1 d . . . . .
O4 O 0.8450(2) 0.64917(19) 0.40720(14) 0.0369(8) Uani 1 1 d . . . . .
N12 N 0.7566(2) 0.32927(19) 0.66132(14) 0.0145(8) Uani 1 1 d . . . . .
N13 N 0.7741(2) 0.40436(19) 0.56183(14) 0.0135(8) Uani 1 1 d . . . . .
N4 N 0.3919(3) 0.2109(2) 0.31258(15) 0.0208(8) Uani 1 1 d . . . . .
N10 N 0.5398(2) 0.2954(2) 0.59429(14) 0.0151(8) Uani 1 1 d . . . . .
N1 N 0.3352(2) 0.3825(2) 0.28439(14) 0.0169(8) Uani 1 1 d . . . . .
O3 O 0.9684(2) 0.7024(2) 0.36429(14) 0.0430(9) Uani 1 1 d . . . . .
N5 N 0.3288(2) 0.3233(2) 0.39997(15) 0.0171(8) Uani 1 1 d . . . . .
N3 N 0.4695(3) 0.2635(2) 0.34013(15) 0.0187(8) Uani 1 1 d . . . . .
N11 N 0.6883(2) 0.23083(19) 0.55728(14) 0.0154(8) Uani 1 1 d . . . . .
N8 N 0.3783(2) 0.5484(2) 0.39777(14) 0.0151(8) Uani 1 1 d . . . . .
O6 O 0.9052(2) 0.78341(18) 0.43223(15) 0.0411(9) Uani 1 1 d . . . . .
N2 N 0.2681(3) 0.3193(2) 0.26569(15) 0.0220(9) Uani 1 1 d . . . . .
N7 N 0.5796(2) 0.36219(19) 0.49599(16) 0.0149(8) Uani 1 1 d . . . . .
N6 N 0.2678(3) 0.2631(2) 0.36759(15) 0.0229(9) Uani 1 1 d . . . . .
O1 O 0.8021(3) 0.5098(2) 0.3216(2) 0.0562(11) Uani 1 1 d . . . . .
H1A H 0.742628 0.495460 0.325202 0.084 Uiso 1 1 d G . . . .
H1B H 0.813210 0.557969 0.339232 0.084 Uiso 1 1 d G . . . .
C13 C 0.4771(3) 0.3300(3) 0.62410(18) 0.0193(10) Uani 1 1 d . . . . .
H13 H 0.493429 0.383045 0.642321 0.023 Uiso 1 1 calc R . . . .
C36 C 0.8427(3) 0.4313(2) 0.61307(18) 0.0151(10) Uani 1 1 d . . . . .
N9 N 0.6043(3) 0.4583(2) 0.31974(18) 0.0334(10) Uani 1 1 d . . . . .
C35 C 0.8273(3) 0.4018(2) 0.67296(18) 0.0183(10) Uani 1 1 d . . . . .
H35A H 0.893692 0.385546 0.701347 0.022 Uiso 1 1 calc R . . . .
H35B H 0.798238 0.446911 0.692631 0.022 Uiso 1 1 calc R . . . .
C17 C 0.5155(3) 0.2204(3) 0.56748(18) 0.0174(10) Uani 1 1 d . . . . .
C20 C 0.7759(3) 0.1358(2) 0.49872(18) 0.0170(10) Uani 1 1 d . . . . .
C40 C 0.7794(3) 0.4335(2) 0.50672(19) 0.0169(10) Uani 1 1 d . . . . .
H40 H 0.731763 0.413921 0.470318 0.020 Uiso 1 1 calc R . . . .
C28 C 0.7082(3) 0.3187(2) 0.71391(17) 0.0164(10) Uani 1 1 d . . . . .
H28A H 0.657835 0.273151 0.703267 0.020 Uiso 1 1 calc R . . . .
H28B H 0.670404 0.369969 0.717470 0.020 Uiso 1 1 calc R . . . .
C11 C 0.4005(3) 0.4814(3) 0.38696(17) 0.0148(9) Uani 1 1 d . . . . .
C10 C 0.5270(3) 0.3673(2) 0.4460(2) 0.0151(9) Uani 1 1 d . . . . .
C19 C 0.7515(3) 0.2236(2) 0.51193(18) 0.0169(10) Uani 1 1 d . . . . .
H19A H 0.714388 0.250366 0.472673 0.020 Uiso 1 1 calc R . . . .
H19B H 0.816211 0.254150 0.528409 0.020 Uiso 1 1 calc R . . . .
C26 C 0.7406(3) 0.1918(2) 0.61810(18) 0.0175(10) Uani 1 1 d . . . . .
H26A H 0.690065 0.177427 0.640847 0.021 Uiso 1 1 calc R . . . .
H26B H 0.776088 0.140574 0.611523 0.021 Uiso 1 1 calc R . . . .
C39 C 0.8512(3) 0.4906(2) 0.5013(2) 0.0211(10) Uani 1 1 d . . . . .
H39 H 0.853143 0.510079 0.461747 0.025 Uiso 1 1 calc R . . . .
C37 C 0.9176(3) 0.4879(3) 0.6101(2) 0.0235(11) Uani 1 1 d . . . . .
H37 H 0.966642 0.504868 0.646833 0.028 Uiso 1 1 calc R . . . .
C27 C 0.8154(3) 0.2531(2) 0.65390(18) 0.0182(10) Uani 1 1 d . . . . .
H27A H 0.866688 0.266698 0.631547 0.022 Uiso 1 1 calc R . . . .
H27B H 0.851227 0.230190 0.694859 0.022 Uiso 1 1 calc R . . . .
C18 C 0.5871(3) 0.1897(2) 0.53246(19) 0.0182(10) Uani 1 1 d . . . . .
H18A H 0.594920 0.128872 0.537071 0.022 Uiso 1 1 calc R . . . .
H18B H 0.559704 0.202521 0.488002 0.022 Uiso 1 1 calc R . . . .
C38 C 0.9208(3) 0.5194(3) 0.5541(2) 0.0283(11) Uani 1 1 d . . . . .
H38 H 0.969717 0.560137 0.551546 0.034 Uiso 1 1 calc R . . . .
C29 C 0.7812(3) 0.3002(3) 0.77627(18) 0.0194(10) Uani 1 1 d . . . . .
C7 C 0.2996(3) 0.3347(3) 0.45115(19) 0.0235(11) Uani 1 1 d . . . . .
H7 H 0.329466 0.373353 0.482727 0.028 Uiso 1 1 calc R . . . .
C16 C 0.4299(3) 0.1783(3) 0.5711(2) 0.0276(11) Uani 1 1 d . . . . .
H16 H 0.414848 0.125190 0.552867 0.033 Uiso 1 1 calc R . . . .
C1 C 0.3095(3) 0.4405(3) 0.24103(19) 0.0222(11) Uani 1 1 d . . . . .
H1 H 0.343923 0.491819 0.241806 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5551(3) 0.2262(3) 0.33736(19) 0.0239(11) Uani 1 1 d . . . . .
H4 H 0.621558 0.248617 0.353040 0.029 Uiso 1 1 calc R . . . .
C21 C 0.7090(3) 0.0885(3) 0.4540(2) 0.0237(11) Uani 1 1 d . . . . .
H21 H 0.646351 0.112342 0.431136 0.028 Uiso 1 1 calc R . . . .
C34 C 0.8331(3) 0.3628(3) 0.81422(18) 0.0252(11) Uani 1 1 d . . . . .
H34 H 0.825399 0.418549 0.800279 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3900(3) 0.2911(3) 0.62909(19) 0.0236(11) Uani 1 1 d . . . . .
H14 H 0.347194 0.316417 0.650880 0.028 Uiso 1 1 calc R . . . .
C12 C 0.5411(3) 0.4259(3) 0.33718(18) 0.0191(10) Uani 1 1 d . . . . .
C15 C 0.3658(3) 0.2147(3) 0.6020(2) 0.0289(12) Uani 1 1 d . . . . .
H15 H 0.305396 0.187074 0.604346 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2012(3) 0.3385(3) 0.2117(2) 0.0282(11) Uani 1 1 d . . . . .
H3 H 0.146717 0.304463 0.189393 0.034 Uiso 1 1 calc R . . . .
C25 C 0.8679(3) 0.0998(3) 0.5314(2) 0.0265(11) Uani 1 1 d . . . . .
H25 H 0.916292 0.131203 0.561216 0.032 Uiso 1 1 calc R . . . .
C9 C 0.2011(3) 0.2381(3) 0.3985(2) 0.0331(12) Uani 1 1 d . . . . .
H9 H 0.150145 0.196877 0.385174 0.040 Uiso 1 1 calc R . . . .
C6 C 0.4297(4) 0.1422(3) 0.2931(2) 0.0300(12) Uani 1 1 d . . . . .
H6 H 0.390858 0.096684 0.272576 0.036 Uiso 0.98(5) 1 calc R . P A 2
C30 C 0.7926(3) 0.2197(3) 0.7979(2) 0.0288(12) Uani 1 1 d . . . . .
H30 H 0.756289 0.176206 0.772958 0.035 Uiso 1 1 calc R . . . .
C8 C 0.2190(3) 0.2820(3) 0.4519(2) 0.0349(13) Uani 1 1 d . . . . .
H8 H 0.184114 0.277647 0.483099 0.042 Uiso 1 1 calc R . . . .
C5 C 0.5334(4) 0.1491(3) 0.3080(2) 0.0343(13) Uani 1 1 d . . . . .
H5 H 0.580677 0.110172 0.300208 0.041 Uiso 0.98(5) 1 calc R . P A 2
C2 C 0.2248(3) 0.4154(3) 0.19429(19) 0.0291(12) Uani 1 1 d . . . . .
H2 H 0.190828 0.445277 0.158168 0.035 Uiso 1 1 calc R . . . .
C32 C 0.9086(4) 0.2643(3) 0.8926(2) 0.0358(13) Uani 1 1 d . . . . .
H32 H 0.953301 0.251979 0.932031 0.043 Uiso 1 1 calc R . . . .
C33 C 0.8956(4) 0.3448(3) 0.8719(2) 0.0358(13) Uani 1 1 d . . . . .
H33 H 0.930112 0.388350 0.897639 0.043 Uiso 1 1 calc R . . . .
C31 C 0.8565(4) 0.2019(3) 0.8558(2) 0.0382(13) Uani 1 1 d . . . . .
H31 H 0.864312 0.146309 0.870127 0.046 Uiso 1 1 calc R . . . .
C22 C 0.7310(4) 0.0078(3) 0.4420(2) 0.0354(13) Uani 1 1 d . . . . .
H22 H 0.684857 -0.022763 0.410282 0.043 Uiso 1 1 calc R . . . .
C24 C 0.8885(4) 0.0179(3) 0.5202(2) 0.0376(13) Uani 1 1 d . . . . .
H24 H 0.950566 -0.006642 0.543238 0.045 Uiso 1 1 calc R . . . .
C23 C 0.8200(4) -0.0282(3) 0.4761(2) 0.0418(14) Uani 1 1 d . . . . .
H23 H 0.834337 -0.084470 0.469434 0.050 Uiso 1 1 calc R . . . .
B01R B 0.2812(4) 0.2393(3) 0.3043(2) 0.0252(13) Uani 1 1 d . . . . .
H01R H 0.231197 0.195819 0.283743 0.030 Uiso 1 1 calc R . . . .
C41 C 0.9112(6) 0.5096(5) 0.2008(3) 0.100(3) Uani 1 1 d . . . . .
H41A H 0.904666 0.517240 0.156688 0.150 Uiso 1 1 calc GR . . B .
H41B H 0.967037 0.470920 0.218262 0.150 Uiso 1 1 calc GR . . B .
H41C H 0.925824 0.562997 0.222054 0.150 Uiso 1 1 calc GR . . B .
O2 O 0.8234(4) 0.4788(4) 0.2083(3) 0.113(2) Uani 1 1 d . . . C 1
H2A H 0.821509 0.486488 0.244918 0.170 Uiso 1 1 calc GR . . . .
C0AA C 0.3902(8) 0.0538(5) 0.4266(3) 0.094(3) Uani 1 1 d . . . . .
H0AA H 0.375263 0.102383 0.446298 0.113 Uiso 1 1 calc R . . . .
O0AA O 0.3624(6) -0.0105(4) 0.3845(3) 0.046(2) Uani 0.5 1 d . . P . .
O1AA O 0.4475(10) 0.0012(7) 0.4190(6) 0.105(4) Uani 0.5 1 d . . P . .
O2AA O 0.5771(7) 0.1237(5) 0.6981(3) 0.040(2) Uani 0.5 1 d . . P . .
H2AA H 0.579850 0.109557 0.735790 0.060 Uiso 1 1 d G . . . .
H2AB H 0.557460 0.081387 0.673731 0.060 Uiso 1 1 d G . . . .
O3AA O 0.6225(8) 0.0720(6) 0.6922(5) 0.072(3) Uani 0.5 1 d . . P . .
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'
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 N12 82.90(13) . . ?
N13 Co1 N11 100.32(13) . . ?
N10 Co1 N12 98.10(13) . . ?
N10 Co1 N13 176.84(13) . . ?
N10 Co1 N11 82.73(13) . . ?
N11 Co1 N12 87.70(13) . . ?
N8 Co1 N12 91.16(13) 3_666 . ?
N8 Co1 N13 85.34(13) 3_666 . ?
N8 Co1 N10 91.63(14) 3_666 . ?
N8 Co1 N11 174.03(14) 3_666 . ?
N7 Co1 N12 173.39(13) . . ?
N7 Co1 N13 91.70(13) . . ?
N7 Co1 N10 87.49(13) . . ?
N7 Co1 N11 89.52(13) . . ?
N7 Co1 N8 92.21(13) . 3_666 ?
N1 Fe1 N5 88.18(13) . . ?
N1 Fe1 N3 85.24(13) . . ?
N3 Fe1 N5 88.15(14) . . ?
C11 Fe1 N1 90.73(15) . . ?
C11 Fe1 N5 91.62(15) . . ?
C11 Fe1 N3 175.97(15) . . ?
C11 Fe1 C10 89.64(16) . . ?
C11 Fe1 C12 88.57(17) . . ?
C10 Fe1 N1 176.77(16) . . ?
C10 Fe1 N5 88.60(15) . . ?
C10 Fe1 N3 94.38(15) . . ?
C10 Fe1 C12 90.66(17) . . ?
C12 Fe1 N1 92.56(15) . . ?
C12 Fe1 N5 179.24(16) . . ?
C12 Fe1 N3 91.72(16) . . ?
O5 Cl1 O4 109.41(19) . . ?
O5 Cl1 O6 109.92(19) . . ?
O4 Cl1 O6 109.26(19) . . ?
O3 Cl1 O5 109.61(19) . . ?
O3 Cl1 O4 108.5(2) . . ?
O3 Cl1 O6 110.1(2) . . ?
C35 N12 Co1 106.7(2) . . ?
C35 N12 C28 110.4(3) . . ?
C35 N12 C27 108.9(3) . . ?
C28 N12 Co1 115.3(2) . . ?
C27 N12 Co1 104.6(2) . . ?
C27 N12 C28 110.7(3) . . ?
C36 N13 Co1 113.8(3) . . ?
C36 N13 C40 118.6(3) . . ?
C40 N13 Co1 126.0(3) . . ?
N3 N4 B01R 118.7(3) . . ?
C6 N4 N3 110.1(4) . . ?
C6 N4 B01R 131.0(4) . . ?
C13 N10 Co1 126.3(3) . . ?
C13 N10 C17 118.9(3) . . ?
C17 N10 Co1 114.6(3) . . ?
N2 N1 Fe1 119.3(2) . . ?
C1 N1 Fe1 134.1(3) . . ?
C1 N1 N2 106.4(3) . . ?
N6 N5 Fe1 120.8(2) . . ?
C7 N5 Fe1 132.9(3) . . ?
C7 N5 N6 106.3(3) . . ?
N4 N3 Fe1 119.8(3) . . ?
C4 N3 Fe1 133.8(3) . . ?
C4 N3 N4 106.1(3) . . ?
C19 N11 Co1 114.8(2) . . ?
C26 N11 Co1 104.9(2) . . ?
C26 N11 C19 111.6(3) . . ?
C18 N11 Co1 106.3(2) . . ?
C18 N11 C19 110.5(3) . . ?
C18 N11 C26 108.4(3) . . ?
C11 N8 Co1 175.0(3) . 3_666 ?
N1 N2 B01R 119.4(3) . . ?
C3 N2 N1 110.0(3) . . ?
C3 N2 B01R 130.6(4) . . ?
C10 N7 Co1 175.5(3) . . ?
N5 N6 B01R 117.9(3) . . ?
C9 N6 N5 109.8(3) . . ?
C9 N6 B01R 132.2(4) . . ?
H1A O1 H1B 104.4 . . ?
N10 C13 H13 119.0 . . ?
N10 C13 C14 122.1(4) . . ?
C14 C13 H13 119.0 . . ?
N13 C36 C35 115.7(3) . . ?
N13 C36 C37 121.5(4) . . ?
C37 C36 C35 122.6(4) . . ?
N12 C35 C36 109.5(3) . . ?
N12 C35 H35A 109.8 . . ?
N12 C35 H35B 109.8 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
N10 C17 C18 114.6(3) . . ?
N10 C17 C16 121.7(4) . . ?
C16 C17 C18 123.7(4) . . ?
C21 C20 C19 121.6(4) . . ?
C21 C20 C25 118.1(4) . . ?
C25 C20 C19 120.2(4) . . ?
N13 C40 H40 118.9 . . ?
N13 C40 C39 122.3(4) . . ?
C39 C40 H40 118.9 . . ?
N12 C28 H28A 108.4 . . ?
N12 C28 H28B 108.4 . . ?
N12 C28 C29 115.6(3) . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
N8 C11 Fe1 177.8(4) . . ?
N7 C10 Fe1 177.3(3) . . ?
N11 C19 H19A 108.8 . . ?
N11 C19 H19B 108.8 . . ?
C20 C19 N11 113.8(3) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N11 C26 H26A 110.2 . . ?
N11 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 N11 107.4(3) . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
C40 C39 H39 120.4 . . ?
C40 C39 C38 119.2(4) . . ?
C38 C39 H39 120.4 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
N12 C27 H27A 110.3 . . ?
N12 C27 H27B 110.3 . . ?
C26 C27 N12 107.3(3) . . ?
C26 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
N11 C18 C17 108.8(3) . . ?
N11 C18 H18A 109.9 . . ?
N11 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 118.7(4) . . ?
C37 C38 H38 120.6 . . ?
C34 C29 C28 121.6(4) . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 C34 118.6(4) . . ?
N5 C7 H7 124.8 . . ?
N5 C7 C8 110.4(4) . . ?
C8 C7 H7 124.8 . . ?
C17 C16 H16 120.6 . . ?
C17 C16 C15 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
N1 C1 H1 124.8 . . ?
N1 C1 C2 110.3(4) . . ?
C2 C1 H1 124.8 . . ?
N3 C4 H4 124.8 . . ?
N3 C4 C5 110.4(4) . . ?
C5 C4 H4 124.8 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.5(4) . . ?
C33 C34 H34 119.7 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
N9 C12 Fe1 178.0(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
N2 C3 H3 125.8 . . ?
N2 C3 C2 108.3(4) . . ?
C2 C3 H3 125.8 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
N6 C9 H9 125.8 . . ?
N6 C9 C8 108.4(4) . . ?
C8 C9 H9 125.8 . . ?
N4 C6 H6 125.8 . . ?
N4 C6 C5 108.4(4) . . ?
C5 C6 H6 125.8 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C7 C8 H8 127.5 . . ?
C9 C8 C7 105.1(4) . . ?
C9 C8 H8 127.5 . . ?
C4 C5 H5 127.5 . . ?
C6 C5 C4 105.0(4) . . ?
C6 C5 H5 127.5 . . ?
C1 C2 H2 127.5 . . ?
C3 C2 C1 105.0(4) . . ?
C3 C2 H2 127.5 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(4) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24 119.6 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N4 B01R N2 106.1(4) . . ?
N4 B01R H01R 111.6 . . ?
N2 B01R H01R 111.6 . . ?
N6 B01R N4 108.8(4) . . ?
N6 B01R N2 106.8(4) . . ?
N6 B01R H01R 111.6 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C41 H41A 109.5 . . ?
O2 C41 H41B 109.5 . . ?
O2 C41 H41C 109.5 . . ?
C41 O2 H2A 109.5 . . ?
O0AA C0AA H0AA 152.1 . . ?
O1AA C0AA H0AA 152.1 . . ?
O1AA C0AA O0AA 55.8(7) . . ?
O1AA O0AA C0AA 54.2(6) . . ?
C0AA O1AA O0AA 70.0(9) . . ?
H2AA O2AA H2AB 109.4 . . ?
O3AA O2AA H2AA 92.4 . . ?
O3AA O2AA H2AB 53.1 . . ?
O2AA O3AA H2AA 38.2 . . ?
O2AA O3AA H2AB 51.9 . . ?
H2AA O3AA H2AB 72.7 . . ?
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 2.002(3) . ?
Co1 N13 1.944(3) . ?
Co1 N10 1.941(3) . ?
Co1 N11 2.000(3) . ?
Co1 N8 1.886(4) 3_666 ?
Co1 N7 1.884(3) . ?
Fe1 N1 2.001(3) . ?
Fe1 N5 2.013(3) . ?
Fe1 N3 2.007(3) . ?
Fe1 C11 1.858(4) . ?
Fe1 C10 1.866(5) . ?
Fe1 C12 1.901(5) . ?
Cl1 O5 1.429(3) . ?
Cl1 O4 1.429(3) . ?
Cl1 O3 1.429(3) . ?
Cl1 O6 1.432(3) . ?
N12 C35 1.494(5) . ?
N12 C28 1.512(5) . ?
N12 C27 1.502(5) . ?
N13 C36 1.344(5) . ?
N13 C40 1.346(5) . ?
N4 N3 1.366(4) . ?
N4 C6 1.344(5) . ?
N4 B01R 1.540(6) . ?
N10 C13 1.343(5) . ?
N10 C17 1.354(5) . ?
N1 N2 1.358(4) . ?
N1 C1 1.330(5) . ?
N5 N6 1.356(4) . ?
N5 C7 1.329(5) . ?
N3 C4 1.328(5) . ?
N11 C19 1.508(5) . ?
N11 C26 1.499(5) . ?
N11 C18 1.495(5) . ?
N8 C11 1.168(5) . ?
N2 C3 1.342(5) . ?
N2 B01R 1.541(6) . ?
N7 C10 1.161(4) . ?
N6 C9 1.347(5) . ?
N6 B01R 1.532(6) . ?
O1 H1A 0.8671 . ?
O1 H1B 0.8681 . ?
C13 H13 0.9500 . ?
C13 C14 1.374(5) . ?
C36 C35 1.496(5) . ?
C36 C37 1.386(5) . ?
N9 C12 1.163(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C17 C18 1.496(5) . ?
C17 C16 1.371(5) . ?
C20 C19 1.505(5) . ?
C20 C21 1.388(5) . ?
C20 C25 1.396(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.375(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.513(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.491(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C38 H38 0.9500 . ?
C29 C34 1.387(6) . ?
C29 C30 1.383(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.376(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.367(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.360(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.365(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(6) . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.378(6) . ?
C32 C31 1.373(6) . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(7) . ?
C23 H23 0.9500 . ?
B01R H01R 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 O2 1.347(7) . ?
O2 H2A 0.8400 . ?
C0AA H0AA 0.9500 . ?
C0AA O0AA 1.387(10) . ?
C0AA O1AA 1.197(11) . ?
O0AA O1AA 1.222(13) . ?
O2AA H2AA 0.8698 . ?
O2AA H2AB 0.8708 . ?
O2AA O3AA 1.068(10) . ?
O3AA H2AA 1.4061 . ?
O3AA H2AB 0.8841 . ?
