#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:16:19 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714969.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_7714969
loop_
_publ_author_name
'Jia, Shuwen'
'Shang, Mengjia'
'Jin, Sai'
'Zhu, Xinrui'
'Cai, Yuanyuan'
'Li, Dongfeng'
_publ_section_title
;
 Electron transfer coupled spin transition in cyano-bridged mixed-valence
 {FeIII2FeII2} molecular squares.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2807
_journal_page_last               2814
_journal_paper_doi               10.1039/d3dt03208f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C96 H88 B2 Fe4 N26, 2(Cl O4)'
_chemical_formula_sum            'C96 H88 B2 Cl2 Fe4 N26 O8'
_chemical_formula_weight         2049.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                107.075(9)
_cell_angle_beta                 94.534(10)
_cell_angle_gamma                104.418(9)
_cell_formula_units_Z            1
_cell_length_a                   11.684(2)
_cell_length_b                   14.378(3)
_cell_length_c                   16.243(3)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      52.139
_cell_measurement_theta_min      2.510
_cell_volume                     2491.9(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29759
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        51.248
_diffrn_reflns_theta_max         51.248
_diffrn_reflns_theta_min         2.510
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.857
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.3713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1392P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5173
_reflns_number_total             8127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03208f2.cif
_cod_data_source_block           1-200K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714965--7714970.cif.
;
_cod_original_cell_volume        2492.0(9)
_cod_database_code               7714969
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.676
_shelx_estimated_absorpt_t_min   0.614
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C19(H19A,H19B), C30(H30A,H30B), C37(H37A,H37B), C18(H18A,
 H18B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C32(H32), C11(H11), C10(H10), C48(H48), C4(H4), C40(H40), C21(H21),
 C6(H6), C12(H12), C9(H9), C29(H29), C13(H13), C41(H41), C8(H8), C46(H46),
 C45(H45), C43(H43), C5(H5), C15(H15), C14(H14), C44(H44), C22(H22), C33(H33),
 C27(H27), C35(H35), C16(H16), C25(H25), C26(H26), C24(H24), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Fe2 Fe 0.67856(7) 0.67897(5) 0.18646(4) 0.0550(3) Uani 1 1 d . . . . .
Fe1 Fe 0.69242(7) 0.32219(5) 0.01025(5) 0.0548(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2041(2) 0.20701(15) 0.35517(14) 0.1065(6) Uani 1 1 d . . . . .
N5 N 0.8406(4) 0.3267(3) 0.0821(3) 0.0607(11) Uani 1 1 d . . . . .
N9 N 0.8182(4) 0.7804(3) 0.1448(3) 0.0648(12) Uani 1 1 d . . . . .
N2 N 0.4634(4) 0.3111(3) -0.1043(3) 0.0621(11) Uani 1 1 d . . . . .
N4 N 0.6785(4) 0.1767(3) -0.0505(3) 0.0596(11) Uani 1 1 d . . . . .
N6 N 0.5988(4) 0.2795(3) 0.0955(3) 0.0611(11) Uani 1 1 d . . . . .
N11 N 0.6941(4) 0.1159(3) -0.0029(3) 0.0646(12) Uani 1 1 d . . . . .
N7 N 0.6985(4) 0.8359(3) 0.2807(3) 0.0596(11) Uani 1 1 d . . . . .
N1 N 0.7063(4) 0.5455(3) 0.1050(3) 0.0642(12) Uani 1 1 d . . . . .
N8 N 0.7928(4) 0.6724(3) 0.3021(3) 0.0638(12) Uani 1 1 d . . . . .
N13 N 0.6244(4) 0.2088(3) 0.1281(3) 0.0694(13) Uani 1 1 d . . . . .
N10 N 0.5503(4) 0.5886(3) 0.2462(3) 0.0636(12) Uani 1 1 d . . . . .
N12 N 0.8407(4) 0.2503(3) 0.1167(3) 0.0668(12) Uani 1 1 d . . . . .
C2 C 0.5489(5) 0.3152(3) -0.0611(3) 0.0577(13) Uani 1 1 d . . . . .
C38 C 0.5874(5) 0.8458(4) 0.3180(3) 0.0646(14) Uani 1 1 d . . . . .
H38A H 0.561801 0.791604 0.344341 0.077 Uiso 1 1 calc R U . . .
H38B H 0.522949 0.834816 0.269824 0.077 Uiso 1 1 calc R U . . .
N3 N 0.8398(5) 0.3934(3) -0.1195(3) 0.0843(15) Uani 1 1 d . . . . .
C39 C 0.6011(5) 0.9470(4) 0.3862(3) 0.0661(15) Uani 1 1 d . . . . .
C7 C 0.9538(5) 0.3882(4) 0.1011(4) 0.0744(17) Uani 1 1 d . . . . .
H7 H 0.979691 0.447608 0.085106 0.089 Uiso 1 1 calc R U . . .
C1 C 0.7040(5) 0.4622(4) 0.0681(3) 0.0591(13) Uani 1 1 d . . . . .
C3 C 0.7845(5) 0.3659(4) -0.0718(4) 0.0620(14) Uani 1 1 d . . . . .
C32 C 0.9023(6) 0.7535(4) 0.0974(4) 0.0730(16) Uani 1 1 d . . . . .
H32 H 0.895691 0.683412 0.072753 0.088 Uiso 1 1 calc R U . . .
C11 C 0.4729(6) 0.2514(5) 0.1878(4) 0.0814(18) Uani 1 1 d . . . . .
H11 H 0.410965 0.255629 0.222056 0.098 Uiso 1 1 calc R U . . .
C19 C 0.9209(5) 0.6764(4) 0.2898(3) 0.0672(15) Uani 1 1 d . . . . .
H19A H 0.962880 0.745510 0.290190 0.081 Uiso 1 1 calc R U . . .
H19B H 0.920046 0.628489 0.231632 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5075(6) 0.3051(4) 0.1300(4) 0.0721(16) Uani 1 1 d . . . . .
H10 H 0.471073 0.352662 0.117470 0.087 Uiso 1 1 calc R U . . .
C36 C 0.8292(5) 0.8807(4) 0.1792(4) 0.0706(16) Uani 1 1 d . . . . .
C48 C 0.6499(5) 0.9661(4) 0.4701(4) 0.0736(16) Uani 1 1 d . . . . .
H48 H 0.669477 0.912425 0.485548 0.088 Uiso 1 1 calc R U . . .
C4 C 0.6644(5) 0.1226(4) -0.1349(3) 0.0644(14) Uani 1 1 d . . . . .
H4 H 0.651513 0.146952 -0.182297 0.077 Uiso 1 1 calc R U . . .
C30 C 0.7850(5) 0.7586(4) 0.3766(3) 0.0725(16) Uani 1 1 d . . . . .
H30A H 0.848205 0.771789 0.426358 0.087 Uiso 1 1 calc R U . . .
H30B H 0.706227 0.741446 0.395595 0.087 Uiso 1 1 calc R U . . .
C20 C 0.9918(5) 0.6508(4) 0.3585(4) 0.0693(15) Uani 1 1 d . . . . .
C40 C 0.5645(6) 1.0245(4) 0.3641(4) 0.0795(17) Uani 1 1 d . . . . .
H40 H 0.529518 1.012181 0.305695 0.095 Uiso 1 1 calc R U . . .
C21 C 1.0136(6) 0.5553(5) 0.3378(4) 0.0795(17) Uani 1 1 d . . . . .
H21 H 0.982767 0.507572 0.281066 0.095 Uiso 1 1 calc R U . . .
C37 C 0.7331(5) 0.9072(4) 0.2307(4) 0.0714(16) Uani 1 1 d . . . . .
H37A H 0.763335 0.977673 0.271389 0.086 Uiso 1 1 calc R U . . .
H37B H 0.662243 0.902720 0.190481 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7341(5) 0.5743(4) 0.3150(4) 0.0739(16) Uani 1 1 d . . . . .
H18A H 0.765047 0.576064 0.374162 0.089 Uiso 1 1 calc R U . . .
H18B H 0.753934 0.518258 0.271928 0.089 Uiso 1 1 calc R U . . .
C6 C 0.6889(5) 0.0226(4) -0.0591(4) 0.0759(17) Uani 1 1 d . . . . .
H6 H 0.696295 -0.034156 -0.042742 0.091 Uiso 1 1 calc R U . . .
C12 C 0.5482(6) 0.1917(5) 0.1836(4) 0.0826(19) Uani 1 1 d . . . . .
H12 H 0.546965 0.145300 0.214969 0.099 Uiso 1 1 calc R U . . .
C47 C 0.6735(6) 1.0620(4) 0.5365(4) 0.0762(17) Uani 1 1 d . . . . .
C9 C 0.9529(6) 0.2652(4) 0.1569(4) 0.0815(18) Uani 1 1 d . . . . .
H9 H 0.976762 0.223393 0.186490 0.098 Uiso 1 1 calc R U . . .
C31 C 0.8003(5) 0.8519(4) 0.3498(4) 0.0729(16) Uani 1 1 d . . . . .
H31A H 0.803189 0.910836 0.400998 0.087 Uiso 1 1 calc R U . . .
H31B H 0.876791 0.866454 0.327167 0.087 Uiso 1 1 calc R U . . .
C29 C 1.0347(5) 0.7181(5) 0.4414(4) 0.0762(16) Uani 1 1 d . . . . .
H29 H 1.022160 0.783363 0.455869 0.091 Uiso 1 1 calc R U . . .
C17 C 0.5990(6) 0.5544(4) 0.3045(4) 0.0706(15) Uani 1 1 d . . . . .
C13 C 0.4299(5) 0.5659(4) 0.2313(4) 0.0715(16) Uani 1 1 d . . . . .
H13 H 0.393043 0.587688 0.188932 0.086 Uiso 1 1 calc R U . . .
C41 C 0.5790(6) 1.1184(4) 0.4264(4) 0.0832(18) Uani 1 1 d . . . . .
H41 H 0.550695 1.168827 0.411530 0.100 Uiso 1 1 calc R U . . .
C8 C 1.0268(6) 0.3516(5) 0.1474(4) 0.089(2) Uani 1 1 d . . . . .
H8 H 1.110300 0.380047 0.168249 0.107 Uiso 1 1 calc R U . . .
C46 C 0.7348(6) 1.0829(5) 0.6214(4) 0.0843(19) Uani 1 1 d . . . . .
H46 H 0.758699 1.030455 0.636043 0.101 Uiso 1 1 calc R U . . .
C45 C 0.7607(6) 1.1768(6) 0.6829(4) 0.095(2) Uani 1 1 d . . . . .
H45 H 0.804231 1.190603 0.739091 0.114 Uiso 1 1 calc R U . . .
C43 C 0.6607(6) 1.2368(5) 0.5786(5) 0.094(2) Uani 1 1 d . . . . .
H43 H 0.635629 1.289716 0.565671 0.112 Uiso 1 1 calc R U . . .
C5 C 0.6715(6) 0.0244(4) -0.1430(4) 0.0789(18) Uani 1 1 d . . . . .
H5 H 0.665451 -0.029360 -0.195339 0.095 Uiso 1 1 calc R U . . .
C28 C 1.0979(5) 0.6920(5) 0.5065(4) 0.0769(17) Uani 1 1 d . . . . .
C15 C 0.4094(7) 0.4784(5) 0.3354(5) 0.093(2) Uani 1 1 d . . . . .
H15 H 0.361294 0.440723 0.365850 0.112 Uiso 1 1 calc R U . . .
C14 C 0.3581(6) 0.5123(5) 0.2753(5) 0.088(2) Uani 1 1 d . . . . .
H14 H 0.273585 0.498892 0.264022 0.106 Uiso 1 1 calc R U . . .
C44 C 0.7215(7) 1.2519(6) 0.6610(5) 0.102(3) Uani 1 1 d . . . . .
H44 H 0.737027 1.316416 0.704393 0.122 Uiso 1 1 calc R U . . .
C22 C 1.0782(6) 0.5295(5) 0.3974(4) 0.0862(18) Uani 1 1 d . . . . .
H22 H 1.093274 0.465150 0.380970 0.103 Uiso 1 1 calc R U . . .
C33 C 0.9964(6) 0.8229(5) 0.0835(4) 0.091(2) Uani 1 1 d . . . . .
H33 H 1.054585 0.801423 0.050934 0.109 Uiso 1 1 calc R U . . .
C42 C 0.6371(5) 1.1383(4) 0.5136(4) 0.0741(17) Uani 1 1 d . . . . .
C23 C 1.1222(6) 0.5971(5) 0.4823(4) 0.0773(17) Uani 1 1 d . . . . .
O3 O 0.1301(7) 0.1389(5) 0.3880(5) 0.176(3) Uani 1 1 d . . . . .
C27 C 1.1351(6) 0.7601(6) 0.5926(4) 0.093(2) Uani 1 1 d . . . . .
H27 H 1.115768 0.822718 0.608582 0.112 Uiso 1 1 calc R U . . .
C35 C 0.9215(6) 0.9550(5) 0.1678(5) 0.098(2) Uani 1 1 d . . . . .
H35 H 0.927520 1.024863 0.193442 0.118 Uiso 1 1 calc R U . . .
C16 C 0.5325(6) 0.5003(5) 0.3506(4) 0.0865(19) Uani 1 1 d . . . . .
H16 H 0.570900 0.478423 0.392190 0.104 Uiso 1 1 calc R U . . .
C25 C 1.2306(7) 0.6416(7) 0.6275(5) 0.112(3) Uani 1 1 d . . . . .
H25 H 1.278675 0.626496 0.668938 0.135 Uiso 1 1 calc R U . . .
C26 C 1.1988(7) 0.7353(7) 0.6527(5) 0.110(3) Uani 1 1 d . . . . .
H26 H 1.222211 0.779791 0.711259 0.132 Uiso 1 1 calc R U . . .
B1 B 0.7260(7) 0.1626(5) 0.0965(4) 0.0719(19) Uani 1 1 d . . . . .
H1 H 0.735991 0.111228 0.124543 0.086 Uiso 1 1 calc R U . . .
O1 O 0.2293(9) 0.3019(6) 0.4170(6) 0.219(4) Uani 1 1 d . . . . .
C24 C 1.1929(7) 0.5741(6) 0.5451(5) 0.105(2) Uani 1 1 d . . . . .
H24 H 1.213615 0.512058 0.529608 0.126 Uiso 1 1 calc R U . . .
O4 O 0.3082(8) 0.1796(7) 0.3393(7) 0.210(4) Uani 1 1 d . . . . .
C34 C 1.0046(7) 0.9252(6) 0.1182(6) 0.115(3) Uani 1 1 d . . . . .
H34 H 1.067359 0.974672 0.107872 0.138 Uiso 1 1 calc R U . . .
O2 O 0.1558(12) 0.2122(11) 0.2814(7) 0.302(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N9 Fe2 N7 75.58(15) . . ?
N9 Fe2 N8 97.77(17) . . ?
N9 Fe2 N10 172.39(15) . . ?
N2 Fe2 N9 94.58(17) 2_665 . ?
N2 Fe2 N7 91.67(15) 2_665 . ?
N2 Fe2 N8 163.31(17) 2_665 . ?
N2 Fe2 N10 90.73(18) 2_665 . ?
N1 Fe2 N9 94.21(17) . . ?
N1 Fe2 N2 98.91(16) . 2_665 ?
N1 Fe2 N7 165.91(17) . . ?
N1 Fe2 N8 91.36(16) . . ?
N1 Fe2 N10 90.33(17) . . ?
N8 Fe2 N7 80.64(15) . . ?
N10 Fe2 N7 98.86(15) . . ?
N10 Fe2 N8 76.00(17) . . ?
N5 Fe1 N4 86.79(16) . . ?
N6 Fe1 N5 89.12(19) . . ?
N6 Fe1 N4 88.48(18) . . ?
C2 Fe1 N5 178.78(18) . . ?
C2 Fe1 N4 92.02(18) . . ?
C2 Fe1 N6 91.2(2) . . ?
C2 Fe1 C3 89.1(2) . . ?
C1 Fe1 N5 93.90(19) . . ?
C1 Fe1 N4 179.30(19) . . ?
C1 Fe1 N6 91.4(2) . . ?
C1 Fe1 C2 87.3(2) . . ?
C1 Fe1 C3 87.7(2) . . ?
C3 Fe1 N5 90.7(2) . . ?
C3 Fe1 N4 92.35(19) . . ?
C3 Fe1 N6 179.13(18) . . ?
O1 Cl1 O3 106.8(5) . . ?
O1 Cl1 O4 111.2(6) . . ?
O4 Cl1 O3 110.3(5) . . ?
O2 Cl1 O3 114.5(7) . . ?
O2 Cl1 O1 107.7(8) . . ?
O2 Cl1 O4 106.3(7) . . ?
N12 N5 Fe1 119.6(3) . . ?
C7 N5 Fe1 133.1(4) . . ?
C7 N5 N12 107.0(4) . . ?
C32 N9 Fe2 126.4(4) . . ?
C36 N9 Fe2 115.7(4) . . ?
C36 N9 C32 117.4(5) . . ?
C2 N2 Fe2 172.3(4) . 2_665 ?
N11 N4 Fe1 119.7(3) . . ?
C4 N4 Fe1 132.3(4) . . ?
C4 N4 N11 107.8(4) . . ?
N13 N6 Fe1 119.5(4) . . ?
C10 N6 Fe1 132.6(4) . . ?
C10 N6 N13 107.9(5) . . ?
N4 N11 C6 108.6(4) . . ?
N4 N11 B1 118.6(4) . . ?
C6 N11 B1 132.5(5) . . ?
C38 N7 Fe2 113.5(3) . . ?
C37 N7 Fe2 105.8(3) . . ?
C37 N7 C38 111.2(4) . . ?
C37 N7 C31 110.1(4) . . ?
C31 N7 Fe2 104.0(3) . . ?
C31 N7 C38 111.9(4) . . ?
C1 N1 Fe2 166.1(4) . . ?
C19 N8 Fe2 114.1(3) . . ?
C30 N8 Fe2 104.8(3) . . ?
C30 N8 C19 112.5(4) . . ?
C30 N8 C18 110.1(5) . . ?
C18 N8 Fe2 106.0(3) . . ?
C18 N8 C19 109.1(4) . . ?
N6 N13 B1 119.0(5) . . ?
C12 N13 N6 108.3(5) . . ?
C12 N13 B1 132.7(5) . . ?
C17 N10 Fe2 115.6(4) . . ?
C17 N10 C13 117.2(5) . . ?
C13 N10 Fe2 127.2(4) . . ?
N5 N12 B1 118.3(4) . . ?
C9 N12 N5 109.1(4) . . ?
C9 N12 B1 132.2(5) . . ?
N2 C2 Fe1 179.4(5) . . ?
N7 C38 H38A 108.6 . . ?
N7 C38 H38B 108.6 . . ?
N7 C38 C39 114.5(4) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C48 C39 C38 120.7(5) . . ?
C48 C39 C40 118.4(5) . . ?
C40 C39 C38 120.9(5) . . ?
N5 C7 H7 125.1 . . ?
N5 C7 C8 109.8(5) . . ?
C8 C7 H7 125.1 . . ?
N1 C1 Fe1 176.8(5) . . ?
N3 C3 Fe1 178.9(5) . . ?
N9 C32 H32 118.4 . . ?
N9 C32 C33 123.1(5) . . ?
C33 C32 H32 118.4 . . ?
C10 C11 H11 127.8 . . ?
C12 C11 H11 127.8 . . ?
C12 C11 C10 104.4(6) . . ?
N8 C19 H19A 108.6 . . ?
N8 C19 H19B 108.6 . . ?
N8 C19 C20 114.6(5) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
N6 C10 C11 109.7(6) . . ?
N6 C10 H10 125.1 . . ?
C11 C10 H10 125.1 . . ?
N9 C36 C37 115.7(5) . . ?
N9 C36 C35 122.7(5) . . ?
C35 C36 C37 121.6(5) . . ?
C39 C48 H48 118.1 . . ?
C39 C48 C47 123.7(6) . . ?
C47 C48 H48 118.1 . . ?
N4 C4 H4 125.2 . . ?
N4 C4 C5 109.7(6) . . ?
C5 C4 H4 125.2 . . ?
N8 C30 H30A 109.7 . . ?
N8 C30 H30B 109.7 . . ?
N8 C30 C31 109.8(5) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C21 C20 C19 119.7(5) . . ?
C29 C20 C19 121.9(5) . . ?
C29 C20 C21 118.5(6) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(6) . . ?
C22 C21 H21 119.2 . . ?
N7 C37 C36 109.7(5) . . ?
N7 C37 H37A 109.7 . . ?
N7 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N8 C18 H18A 109.4 . . ?
N8 C18 H18B 109.4 . . ?
N8 C18 C17 111.0(5) . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
N11 C6 H6 125.6 . . ?
N11 C6 C5 108.8(5) . . ?
C5 C6 H6 125.6 . . ?
N13 C12 C11 109.6(6) . . ?
N13 C12 H12 125.2 . . ?
C11 C12 H12 125.2 . . ?
C46 C47 C48 122.7(6) . . ?
C42 C47 C48 117.2(6) . . ?
C42 C47 C46 120.1(5) . . ?
N12 C9 H9 125.9 . . ?
N12 C9 C8 108.3(5) . . ?
C8 C9 H9 125.9 . . ?
N7 C31 C30 109.9(4) . . ?
N7 C31 H31A 109.7 . . ?
N7 C31 H31B 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C20 C29 H29 119.3 . . ?
C20 C29 C28 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
N10 C17 C18 116.0(5) . . ?
N10 C17 C16 123.3(6) . . ?
C16 C17 C18 120.6(6) . . ?
N10 C13 H13 118.8 . . ?
N10 C13 C14 122.3(6) . . ?
C14 C13 H13 118.8 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(6) . . ?
C42 C41 H41 120.4 . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 105.9(5) . . ?
C9 C8 H8 127.1 . . ?
C47 C46 H46 119.2 . . ?
C45 C46 C47 121.5(7) . . ?
C45 C46 H46 119.2 . . ?
C46 C45 H45 120.8 . . ?
C46 C45 C44 118.4(7) . . ?
C44 C45 H45 120.8 . . ?
C44 C43 H43 121.1 . . ?
C44 C43 C42 117.7(7) . . ?
C42 C43 H43 121.1 . . ?
C4 C5 H5 127.4 . . ?
C6 C5 C4 105.2(5) . . ?
C6 C5 H5 127.4 . . ?
C23 C28 C29 118.5(5) . . ?
C23 C28 C27 121.1(6) . . ?
C27 C28 C29 120.5(6) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(7) . . ?
C16 C15 H15 120.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C45 C44 C43 123.2(6) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(6) . . ?
C23 C22 H22 119.7 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.3(6) . . ?
C34 C33 H33 120.8 . . ?
C47 C42 C41 120.2(5) . . ?
C47 C42 C43 118.9(6) . . ?
C41 C42 C43 120.8(6) . . ?
C28 C23 C24 118.6(6) . . ?
C22 C23 C28 119.3(6) . . ?
C22 C23 C24 122.1(7) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.5(8) . . ?
C26 C27 H27 120.3 . . ?
C36 C35 H35 120.8 . . ?
C34 C35 C36 118.4(6) . . ?
C34 C35 H35 120.8 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(7) . . ?
C15 C16 H16 120.5 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(7) . . ?
C27 C26 C25 119.9(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N11 B1 N13 106.9(5) . . ?
N11 B1 N12 107.2(5) . . ?
N11 B1 H1 111.7 . . ?
N13 B1 H1 111.7 . . ?
N12 B1 N13 107.5(5) . . ?
N12 B1 H1 111.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(8) . . ?
C25 C24 H24 120.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(7) . . ?
C35 C34 H34 120.0 . . ?
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
Fe2 N9 2.194(5) . ?
Fe2 N2 2.105(5) 2_665 ?
Fe2 N7 2.268(4) . ?
Fe2 N1 2.104(4) . ?
Fe2 N8 2.256(4) . ?
Fe2 N10 2.208(5) . ?
Fe1 N5 1.986(4) . ?
Fe1 N4 1.992(4) . ?
Fe1 N6 1.974(5) . ?
Fe1 C2 1.924(6) . ?
Fe1 C1 1.920(5) . ?
Fe1 C3 1.926(6) . ?
Cl1 O3 1.396(6) . ?
Cl1 O1 1.380(7) . ?
Cl1 O4 1.388(7) . ?
Cl1 O2 1.314(9) . ?
N5 N12 1.373(6) . ?
N5 C7 1.349(7) . ?
N9 C32 1.357(7) . ?
N9 C36 1.354(6) . ?
N2 C2 1.154(7) . ?
N4 N11 1.361(6) . ?
N4 C4 1.337(6) . ?
N6 N13 1.359(6) . ?
N6 C10 1.325(7) . ?
N11 C6 1.367(6) . ?
N11 B1 1.530(8) . ?
N7 C38 1.496(7) . ?
N7 C37 1.487(7) . ?
N7 C31 1.492(7) . ?
N1 C1 1.163(6) . ?
N8 C19 1.514(7) . ?
N8 C30 1.485(6) . ?
N8 C18 1.491(7) . ?
N13 C12 1.346(7) . ?
N13 B1 1.550(9) . ?
N10 C17 1.338(7) . ?
N10 C13 1.348(7) . ?
N12 C9 1.354(7) . ?
N12 B1 1.530(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.509(6) . ?
N3 C3 1.142(7) . ?
C39 C48 1.355(8) . ?
C39 C40 1.415(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.404(8) . ?
C11 C12 1.366(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.523(8) . ?
C10 H10 0.9500 . ?
C36 C37 1.510(8) . ?
C36 C35 1.382(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.425(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.502(8) . ?
C20 C21 1.406(8) . ?
C20 C29 1.373(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.518(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.370(8) . ?
C12 H12 0.9500 . ?
C47 C46 1.414(9) . ?
C47 C42 1.403(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C28 1.432(8) . ?
C17 C16 1.380(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.436(9) . ?
C8 H8 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.367(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(10) . ?
C43 C42 1.441(8) . ?
C5 H5 0.9500 . ?
C28 C23 1.410(9) . ?
C28 C27 1.412(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.372(9) . ?
C15 C16 1.379(9) . ?
C14 H14 0.9500 . ?
C44 H44 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.401(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(9) . ?
C23 C24 1.427(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.363(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.379(9) . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.439(11) . ?
C25 C24 1.363(10) . ?
C26 H26 0.9500 . ?
B1 H1 1.0000 . ?
C24 H24 0.9500 . ?
C34 H34 0.9500 . ?
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
Fe2 N9 C32 C33 -171.1(5) . . . . ?
Fe2 N9 C36 C37 -8.3(6) . . . . ?
Fe2 N9 C36 C35 172.2(5) . . . . ?
Fe2 N7 C38 C39 175.5(4) . . . . ?
Fe2 N7 C37 C36 -44.9(5) . . . . ?
Fe2 N7 C31 C30 -45.6(5) . . . . ?
Fe2 N8 C19 C20 -168.2(3) . . . . ?
Fe2 N8 C30 C31 -45.2(5) . . . . ?
Fe2 N8 C18 C17 -42.2(5) . . . . ?
Fe2 N10 C17 C18 -5.4(6) . . . . ?
Fe2 N10 C17 C16 177.3(4) . . . . ?
Fe2 N10 C13 C14 -177.1(4) . . . . ?
Fe1 N5 N12 C9 175.2(4) . . . . ?
Fe1 N5 N12 B1 1.4(6) . . . . ?
Fe1 N5 C7 C8 -173.7(4) . . . . ?
Fe1 N4 N11 C6 -175.6(3) . . . . ?
Fe1 N4 N11 B1 -1.9(6) . . . . ?
Fe1 N4 C4 C5 174.2(4) . . . . ?
Fe1 N6 N13 C12 -179.3(3) . . . . ?
Fe1 N6 N13 B1 -0.6(6) . . . . ?
Fe1 N6 C10 C11 179.5(4) . . . . ?
N5 N12 C9 C8 -0.7(7) . . . . ?
N5 N12 B1 N11 57.1(7) . . . . ?
N5 N12 B1 N13 -57.5(6) . . . . ?
N5 C7 C8 C9 -0.6(7) . . . . ?
N9 C32 C33 C34 -1.2(10) . . . . ?
N9 C36 C37 N7 37.2(7) . . . . ?
N9 C36 C35 C34 1.0(11) . . . . ?
N4 N11 C6 C5 0.7(6) . . . . ?
N4 N11 B1 N13 58.1(6) . . . . ?
N4 N11 B1 N12 -56.9(7) . . . . ?
N4 C4 C5 C6 0.8(7) . . . . ?
N6 N13 C12 C11 -0.2(6) . . . . ?
N6 N13 B1 N11 -57.1(6) . . . . ?
N6 N13 B1 N12 57.7(6) . . . . ?
N11 N4 C4 C5 -0.3(6) . . . . ?
N11 C6 C5 C4 -0.9(7) . . . . ?
N7 C38 C39 C48 -81.7(7) . . . . ?
N7 C38 C39 C40 97.7(6) . . . . ?
N8 C19 C20 C21 104.0(6) . . . . ?
N8 C19 C20 C29 -75.3(7) . . . . ?
N8 C30 C31 N7 64.9(6) . . . . ?
N8 C18 C17 N10 33.4(7) . . . . ?
N8 C18 C17 C16 -149.2(5) . . . . ?
N13 N6 C10 C11 0.9(6) . . . . ?
N10 C17 C16 C15 1.1(9) . . . . ?
N10 C13 C14 C15 -1.3(9) . . . . ?
N12 N5 C7 C8 0.2(6) . . . . ?
N12 C9 C8 C7 0.8(7) . . . . ?
C38 N7 C37 C36 -168.5(4) . . . . ?
C38 N7 C31 C30 77.2(5) . . . . ?
C38 C39 C48 C47 175.3(5) . . . . ?
C38 C39 C40 C41 -178.9(5) . . . . ?
C39 C48 C47 C46 -173.8(6) . . . . ?
C39 C48 C47 C42 3.9(9) . . . . ?
C39 C40 C41 C42 2.9(9) . . . . ?
C7 N5 N12 C9 0.3(6) . . . . ?
C7 N5 N12 B1 -173.5(5) . . . . ?
C32 N9 C36 C37 179.5(5) . . . . ?
C32 N9 C36 C35 0.0(9) . . . . ?
C32 C33 C34 C35 2.1(12) . . . . ?
C19 N8 C30 C31 79.4(6) . . . . ?
C19 N8 C18 C17 -165.5(4) . . . . ?
C19 C20 C21 C22 179.2(6) . . . . ?
C19 C20 C29 C28 177.9(5) . . . . ?
C10 N6 N13 C12 -0.4(5) . . . . ?
C10 N6 N13 B1 178.2(4) . . . . ?
C10 C11 C12 N13 0.8(6) . . . . ?
C36 N9 C32 C33 0.2(9) . . . . ?
C36 C35 C34 C33 -2.0(13) . . . . ?
C48 C39 C40 C41 0.6(9) . . . . ?
C48 C47 C46 C45 177.3(6) . . . . ?
C48 C47 C42 C41 -0.1(8) . . . . ?
C48 C47 C42 C43 -179.2(5) . . . . ?
C4 N4 N11 C6 -0.2(6) . . . . ?
C4 N4 N11 B1 173.4(5) . . . . ?
C30 N8 C19 C20 72.5(6) . . . . ?
C30 N8 C18 C17 70.6(5) . . . . ?
C20 C21 C22 C23 1.7(10) . . . . ?
C20 C29 C28 C23 3.9(9) . . . . ?
C20 C29 C28 C27 -176.3(6) . . . . ?
C40 C39 C48 C47 -4.1(9) . . . . ?
C40 C41 C42 C47 -3.1(9) . . . . ?
C40 C41 C42 C43 176.0(5) . . . . ?
C21 C20 C29 C28 -1.4(9) . . . . ?
C21 C22 C23 C28 0.9(9) . . . . ?
C21 C22 C23 C24 -178.0(7) . . . . ?
C37 N7 C38 C39 -65.4(6) . . . . ?
C37 N7 C31 C30 -158.6(4) . . . . ?
C37 C36 C35 C34 -178.5(7) . . . . ?
C18 N8 C19 C20 -49.9(6) . . . . ?
C18 N8 C30 C31 -158.8(5) . . . . ?
C18 C17 C16 C15 -176.1(6) . . . . ?
C6 N11 B1 N13 -130.1(6) . . . . ?
C6 N11 B1 N12 114.9(6) . . . . ?
C12 N13 B1 N11 121.1(6) . . . . ?
C12 N13 B1 N12 -124.1(6) . . . . ?
C12 C11 C10 N6 -1.0(6) . . . . ?
C47 C46 C45 C44 2.1(10) . . . . ?
C9 N12 B1 N11 -115.0(7) . . . . ?
C9 N12 B1 N13 130.4(6) . . . . ?
C31 N7 C38 C39 58.2(6) . . . . ?
C31 N7 C37 C36 66.9(5) . . . . ?
C29 C20 C21 C22 -1.4(9) . . . . ?
C29 C28 C23 C22 -3.6(9) . . . . ?
C29 C28 C23 C24 175.3(6) . . . . ?
C29 C28 C27 C26 -177.7(7) . . . . ?
C17 N10 C13 C14 1.8(7) . . . . ?
C13 N10 C17 C18 175.6(5) . . . . ?
C13 N10 C17 C16 -1.7(8) . . . . ?
C46 C47 C42 C41 177.5(6) . . . . ?
C46 C47 C42 C43 -1.5(9) . . . . ?
C46 C45 C44 C43 -2.2(11) . . . . ?
C28 C23 C24 C25 2.9(10) . . . . ?
C28 C27 C26 C25 1.8(11) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C44 C43 C42 C47 1.4(9) . . . . ?
C44 C43 C42 C41 -177.6(6) . . . . ?
C22 C23 C24 C25 -178.2(7) . . . . ?
C42 C47 C46 C45 -0.2(9) . . . . ?
C42 C43 C44 C45 0.4(10) . . . . ?
C23 C28 C27 C26 2.2(10) . . . . ?
C27 C28 C23 C22 176.6(6) . . . . ?
C27 C28 C23 C24 -4.5(10) . . . . ?
C35 C36 C37 N7 -143.3(6) . . . . ?
C16 C15 C14 C13 0.7(9) . . . . ?
C26 C25 C24 C23 0.9(11) . . . . ?
B1 N11 C6 C5 -171.7(6) . . . . ?
B1 N13 C12 C11 -178.6(5) . . . . ?
B1 N12 C9 C8 172.0(6) . . . . ?
C24 C25 C26 C27 -3.4(12) . . . . ?
