#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:16:19 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714966.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_7714966
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
_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                107.241(8)
_cell_angle_beta                 94.910(8)
_cell_angle_gamma                104.543(8)
_cell_formula_units_Z            1
_cell_length_a                   11.646(2)
_cell_length_b                   14.444(3)
_cell_length_c                   16.283(3)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    298
_cell_measurement_theta_max      46.83
_cell_measurement_theta_min      2.51
_cell_volume                     2493.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      298
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     0.0798
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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            37304
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        51.249
_diffrn_reflns_theta_max         51.249
_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    3.854
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.4039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1770 before and 0.0905 after correction.
The Ratio of minimum to maximum transmission is 0.5382.
The λ/2 correction factor is Not present.
;
_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    1.365
_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         0.552
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0720
_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)+(0.1311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4665
_reflns_number_total             8204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03208f2.cif
_cod_data_source_block           1-298K
_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        2494.0(8)
_cod_database_code               7714966
_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   0.677
_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), C31(H31A,H31B), C30(H30A,H30B), C19(H19A,H19B), C18(H18A,
 H18B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C6(H6), C5(H5), C4(H4), C10(H10), C11(H11), C12(H12),
 C48(H48), C46(H46), C45(H45), C44(H44), C43(H43), C41(H41), C40(H40), C21(H21),
  C26(H26), C25(H25), C24(H24), C23(H23), C28(H28), C29(H29), C16(H16),
 C15(H15), C14(H14), C13(H13), C37(H37), C36(H36), C35(H35), 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
Fe1 Fe 0.69205(6) 0.32338(6) 0.01088(5) 0.0718(3) Uani 1 1 d . . . . .
Fe2 Fe 0.67915(6) 0.67864(6) 0.18716(4) 0.0723(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2038(3) 0.2057(2) 0.35239(18) 0.1437(8) Uani 1 1 d . . . . .
N3 N 0.8401(5) 0.3927(4) -0.1176(4) 0.1117(18) Uani 1 1 d . . . . .
N5 N 0.8408(4) 0.3285(4) 0.0834(3) 0.0802(12) Uani 1 1 d . . . . .
N4 N 0.6775(4) 0.1795(3) -0.0502(3) 0.0790(12) Uani 1 1 d . . . . .
N2 N 0.5366(4) 0.6887(3) 0.1051(3) 0.0834(13) Uani 1 1 d . . . . .
N9 N 0.8188(4) 0.7796(4) 0.1451(3) 0.0819(12) Uani 1 1 d . . . . .
N12 N 0.8396(4) 0.2515(4) 0.1169(3) 0.0864(13) Uani 1 1 d . . . . .
N11 N 0.6928(4) 0.1182(4) -0.0038(3) 0.0894(13) Uani 1 1 d . . . . .
N13 N 0.6228(4) 0.2085(4) 0.1263(3) 0.0904(13) Uani 1 1 d . . . . .
N6 N 0.5975(4) 0.2809(4) 0.0940(3) 0.0836(13) Uani 1 1 d . . . . .
C2 C 0.4503(5) 0.6834(4) 0.0614(3) 0.0733(14) Uani 1 1 d . . . . .
N7 N 0.7012(4) 0.8354(3) 0.2815(3) 0.0785(12) Uani 1 1 d . . . . .
N8 N 0.7949(4) 0.6726(4) 0.3029(3) 0.0857(13) Uani 1 1 d . . . . .
N10 N 0.5502(4) 0.5896(4) 0.2464(3) 0.0836(13) Uani 1 1 d . . . . .
N1 N 0.7071(4) 0.5447(4) 0.1048(3) 0.0843(13) Uani 1 1 d . . . . .
C1 C 0.7034(4) 0.4619(4) 0.0684(3) 0.0714(13) Uani 1 1 d . . . . .
C3 C 0.7851(5) 0.3664(4) -0.0701(4) 0.0792(15) Uani 1 1 d . . . . .
C7 C 0.9530(5) 0.3881(5) 0.1034(4) 0.0927(17) Uani 1 1 d . . . . .
H7 H 0.979211 0.446160 0.088256 0.111 Uiso 1 1 calc R U . . .
C8 C 1.0250(6) 0.3527(6) 0.1494(4) 0.111(2) Uani 1 1 d . . . . .
H8 H 1.107053 0.381097 0.171089 0.133 Uiso 1 1 calc R U . . .
C9 C 0.9511(6) 0.2667(6) 0.1569(4) 0.103(2) Uani 1 1 d . . . . .
H9 H 0.974541 0.225483 0.185213 0.124 Uiso 1 1 calc R U . . .
B1 B 0.7230(6) 0.1644(6) 0.0966(5) 0.093(2) Uani 1 1 d . . . . .
H1 H 0.732378 0.113948 0.123777 0.111 Uiso 1 1 calc R U . . .
C6 C 0.6885(5) 0.0280(5) -0.0594(5) 0.1030(19) Uani 1 1 d . . . . .
H6 H 0.697500 -0.026759 -0.043334 0.124 Uiso 1 1 calc R U . . .
C5 C 0.6692(6) 0.0278(5) -0.1431(5) 0.106(2) Uani 1 1 d . . . . .
H5 H 0.661465 -0.025028 -0.194540 0.128 Uiso 1 1 calc R U . . .
C4 C 0.6638(5) 0.1239(4) -0.1335(4) 0.0870(16) Uani 1 1 d . . . . .
H4 H 0.652036 0.147535 -0.179855 0.104 Uiso 1 1 calc R U . . .
C10 C 0.5060(5) 0.3064(5) 0.1284(4) 0.0958(18) Uani 1 1 d . . . . .
H10 H 0.470271 0.353424 0.117701 0.115 Uiso 1 1 calc R U . . .
C11 C 0.4726(7) 0.2498(7) 0.1840(5) 0.121(2) Uani 1 1 d . . . . .
H11 H 0.411024 0.251854 0.216702 0.145 Uiso 1 1 calc R U . . .
C12 C 0.5476(7) 0.1923(6) 0.1802(4) 0.111(2) Uani 1 1 d . . . . .
H12 H 0.546682 0.147461 0.211105 0.133 Uiso 1 1 calc R U . . .
C38 C 0.5893(5) 0.8446(4) 0.3191(3) 0.0849(16) Uani 1 1 d . . . . .
H38A H 0.565708 0.792544 0.345858 0.102 Uiso 1 1 calc R U . . .
H38B H 0.524659 0.832162 0.271932 0.102 Uiso 1 1 calc R U . . .
C39 C 0.6038(5) 0.9469(5) 0.3866(4) 0.0853(16) Uani 1 1 d . . . . .
C48 C 0.6524(5) 0.9655(5) 0.4707(4) 0.0930(18) Uani 1 1 d . . . . .
H48 H 0.672009 0.913713 0.486242 0.112 Uiso 1 1 calc R U . . .
C47 C 0.6742(6) 1.0615(6) 0.5356(4) 0.102(2) Uani 1 1 d . . . . .
C46 C 0.7357(6) 1.0821(6) 0.6220(4) 0.116(2) Uani 1 1 d . . . . .
H46 H 0.759184 1.031275 0.636709 0.139 Uiso 1 1 calc R U . . .
C45 C 0.7598(7) 1.1749(7) 0.6820(5) 0.131(3) Uani 1 1 d . . . . .
H45 H 0.802606 1.189112 0.737356 0.157 Uiso 1 1 calc R U . . .
C44 C 0.7194(8) 1.2502(7) 0.6601(6) 0.138(3) Uani 1 1 d . . . . .
H44 H 0.734540 1.313334 0.702570 0.165 Uiso 1 1 calc R U . . .
C43 C 0.6589(7) 1.2345(5) 0.5789(6) 0.125(3) Uani 1 1 d . . . . .
H43 H 0.632408 1.285377 0.566637 0.150 Uiso 1 1 calc R U . . .
C42 C 0.6370(6) 1.1356(5) 0.5120(5) 0.100(2) Uani 1 1 d . . . . .
C41 C 0.5806(6) 1.1171(5) 0.4269(5) 0.106(2) Uani 1 1 d . . . . .
H41 H 0.553643 1.166781 0.412867 0.127 Uiso 1 1 calc R U . . .
C40 C 0.5648(5) 1.0232(5) 0.3631(4) 0.0988(18) Uani 1 1 d . . . . .
H40 H 0.529353 1.010641 0.306044 0.119 Uiso 1 1 calc R U . . .
C31 C 0.8042(5) 0.8517(5) 0.3499(4) 0.0908(17) Uani 1 1 d . . . . .
H31A H 0.809284 0.910536 0.399652 0.109 Uiso 1 1 calc R U . . .
H31B H 0.878800 0.864039 0.327027 0.109 Uiso 1 1 calc R U . . .
C30 C 0.7868(5) 0.7599(5) 0.3777(3) 0.0952(19) Uani 1 1 d . . . . .
H30A H 0.708674 0.743598 0.395140 0.114 Uiso 1 1 calc R U . . .
H30B H 0.848254 0.773057 0.427226 0.114 Uiso 1 1 calc R U . . .
C19 C 0.9203(5) 0.6763(5) 0.2909(4) 0.0901(17) Uani 1 1 d . . . . .
H19A H 0.962245 0.743892 0.291897 0.108 Uiso 1 1 calc R U . . .
H19B H 0.918925 0.629496 0.233862 0.108 Uiso 1 1 calc R U . . .
C20 C 0.9916(5) 0.6500(5) 0.3605(4) 0.0927(18) Uani 1 1 d . . . . .
C21 C 1.0363(5) 0.7169(5) 0.4419(4) 0.1000(19) Uani 1 1 d . . . . .
H21 H 1.025563 0.781066 0.455607 0.120 Uiso 1 1 calc R U . . .
C22 C 1.0997(5) 0.6915(6) 0.5077(4) 0.103(2) Uani 1 1 d . . . . .
C27 C 1.1230(6) 0.5941(7) 0.4799(5) 0.106(2) Uani 1 1 d . . . . .
C26 C 1.1937(7) 0.5699(7) 0.5415(6) 0.137(3) Uani 1 1 d . . . . .
H26 H 1.214502 0.509673 0.525733 0.165 Uiso 1 1 calc R U . . .
C25 C 1.2313(8) 0.6387(9) 0.6263(7) 0.155(4) Uani 1 1 d . . . . .
H25 H 1.276396 0.623128 0.667544 0.186 Uiso 1 1 calc R U . . .
C24 C 1.2028(7) 0.7306(9) 0.6508(5) 0.145(3) Uani 1 1 d . . . . .
H24 H 1.228275 0.774411 0.707975 0.174 Uiso 1 1 calc R U . . .
C23 C 1.1382(6) 0.7570(7) 0.5919(4) 0.134(3) Uani 1 1 d . . . . .
H23 H 1.120448 0.818499 0.608654 0.160 Uiso 1 1 calc R U . . .
C28 C 1.0776(6) 0.5301(6) 0.3991(5) 0.118(2) Uani 1 1 d . . . . .
H28 H 1.090890 0.466813 0.382684 0.141 Uiso 1 1 calc R U . . .
C29 C 1.0129(6) 0.5549(6) 0.3405(4) 0.108(2) Uani 1 1 d . . . . .
H29 H 0.981386 0.507592 0.285166 0.130 Uiso 1 1 calc R U . . .
C18 C 0.7331(5) 0.5766(5) 0.3174(4) 0.0991(19) Uani 1 1 d . . . . .
H18A H 0.751961 0.520490 0.276739 0.119 Uiso 1 1 calc R U . . .
H18B H 0.762667 0.580105 0.376138 0.119 Uiso 1 1 calc R U . . .
C17 C 0.6005(6) 0.5580(5) 0.3056(4) 0.0919(17) Uani 1 1 d . . . . .
C16 C 0.5316(7) 0.5052(6) 0.3514(5) 0.123(2) Uani 1 1 d . . . . .
H16 H 0.568617 0.484993 0.393214 0.148 Uiso 1 1 calc R U . . .
C15 C 0.4090(8) 0.4828(6) 0.3349(6) 0.133(3) Uani 1 1 d . . . . .
H15 H 0.361543 0.446242 0.364499 0.160 Uiso 1 1 calc R U . . .
C14 C 0.3573(6) 0.5151(6) 0.2743(5) 0.120(2) Uani 1 1 d . . . . .
H14 H 0.274198 0.502184 0.262728 0.144 Uiso 1 1 calc R U . . .
C13 C 0.4303(6) 0.5668(5) 0.2309(4) 0.0942(17) Uani 1 1 d . . . . .
H13 H 0.394523 0.587013 0.188560 0.113 Uiso 1 1 calc R U . . .
C32 C 0.7347(5) 0.9058(4) 0.2314(4) 0.0936(17) Uani 1 1 d . . . . .
H32A H 0.765173 0.974920 0.271088 0.112 Uiso 1 1 calc R U . . .
H32B H 0.664322 0.900984 0.192112 0.112 Uiso 1 1 calc R U . . .
C33 C 0.8304(5) 0.8786(5) 0.1795(4) 0.0881(16) Uani 1 1 d . . . . .
C37 C 0.9006(6) 0.7521(5) 0.0982(4) 0.0987(19) Uani 1 1 d . . . . .
H37 H 0.894231 0.683588 0.074289 0.118 Uiso 1 1 calc R U . . .
C36 C 0.9926(7) 0.8213(7) 0.0847(5) 0.124(2) Uani 1 1 d . . . . .
H36 H 1.048506 0.800119 0.051991 0.149 Uiso 1 1 calc R U . . .
C35 C 1.0036(7) 0.9229(7) 0.1191(6) 0.142(3) Uani 1 1 d . . . . .
H35 H 1.066214 0.971011 0.109675 0.171 Uiso 1 1 calc R U . . .
C34 C 0.9211(7) 0.9512(6) 0.1670(6) 0.128(3) Uani 1 1 d . . . . .
H34 H 0.926248 1.019425 0.191081 0.154 Uiso 1 1 calc R U . . .
O2 O 0.3019(10) 0.1830(10) 0.3378(9) 0.322(7) Uani 1 1 d . . . . .
O4 O 0.2307(12) 0.2981(8) 0.4141(8) 0.318(6) Uani 1 1 d . . . . .
O3 O 0.1314(9) 0.1444(7) 0.3858(7) 0.278(5) Uani 1 1 d . . . . .
O1 O 0.1525(14) 0.2152(14) 0.2851(8) 0.412(10) 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
N4 Fe1 N5 87.12(18) . . ?
N6 Fe1 N5 89.59(19) . . ?
N6 Fe1 N4 88.62(19) . . ?
C2 Fe1 N5 178.66(19) 2_665 . ?
C2 Fe1 N4 91.88(19) 2_665 . ?
C2 Fe1 N6 91.3(2) 2_665 . ?
C2 Fe1 C3 88.8(2) 2_665 . ?
C1 Fe1 N5 94.0(2) . . ?
C1 Fe1 N4 178.89(19) . . ?
C1 Fe1 N6 91.4(2) . . ?
C1 Fe1 C2 87.0(2) . 2_665 ?
C1 Fe1 C3 88.0(2) . . ?
C3 Fe1 N5 90.4(2) . . ?
C3 Fe1 N4 91.9(2) . . ?
C3 Fe1 N6 179.4(2) . . ?
N2 Fe2 N9 94.09(18) . . ?
N2 Fe2 N7 91.66(16) . . ?
N2 Fe2 N8 163.37(17) . . ?
N2 Fe2 N10 90.59(18) . . ?
N2 Fe2 N1 99.16(16) . . ?
N9 Fe2 N7 75.52(16) . . ?
N9 Fe2 N8 98.10(17) . . ?
N9 Fe2 N10 172.73(17) . . ?
N8 Fe2 N7 80.55(17) . . ?
N10 Fe2 N7 98.81(16) . . ?
N10 Fe2 N8 76.26(18) . . ?
N1 Fe2 N9 93.80(18) . . ?
N1 Fe2 N7 165.38(16) . . ?
N1 Fe2 N8 91.31(17) . . ?
N1 Fe2 N10 90.93(18) . . ?
O2 Cl1 O4 109.3(9) . . ?
O2 Cl1 O3 114.0(7) . . ?
O3 Cl1 O4 104.1(6) . . ?
O1 Cl1 O2 110.0(9) . . ?
O1 Cl1 O4 105.0(10) . . ?
O1 Cl1 O3 113.7(9) . . ?
N12 N5 Fe1 119.0(3) . . ?
C7 N5 Fe1 134.1(5) . . ?
C7 N5 N12 106.6(5) . . ?
N11 N4 Fe1 120.1(3) . . ?
C4 N4 Fe1 134.0(4) . . ?
C4 N4 N11 105.6(5) . . ?
C2 N2 Fe2 171.6(5) . . ?
C33 N9 Fe2 115.5(4) . . ?
C37 N9 Fe2 125.8(4) . . ?
C37 N9 C33 118.2(5) . . ?
N5 N12 B1 118.7(5) . . ?
C9 N12 N5 108.3(5) . . ?
C9 N12 B1 132.8(6) . . ?
N4 N11 B1 118.2(5) . . ?
C6 N11 N4 108.6(5) . . ?
C6 N11 B1 132.8(6) . . ?
N6 N13 B1 119.2(5) . . ?
C12 N13 N6 107.9(5) . . ?
C12 N13 B1 133.0(6) . . ?
N13 N6 Fe1 119.1(4) . . ?
C10 N6 Fe1 133.1(5) . . ?
C10 N6 N13 107.8(5) . . ?
N2 C2 Fe1 179.2(5) . 2_665 ?
C38 N7 Fe2 112.9(3) . . ?
C31 N7 Fe2 104.1(3) . . ?
C31 N7 C38 112.0(4) . . ?
C32 N7 Fe2 105.8(3) . . ?
C32 N7 C38 111.4(4) . . ?
C32 N7 C31 110.2(5) . . ?
C30 N8 Fe2 104.2(3) . . ?
C19 N8 Fe2 114.0(3) . . ?
C19 N8 C30 113.0(4) . . ?
C19 N8 C18 110.8(5) . . ?
C18 N8 Fe2 105.8(3) . . ?
C18 N8 C30 108.5(5) . . ?
C17 N10 Fe2 114.7(4) . . ?
C17 N10 C13 117.9(5) . . ?
C13 N10 Fe2 127.3(4) . . ?
C1 N1 Fe2 165.2(5) . . ?
N1 C1 Fe1 177.6(5) . . ?
N3 C3 Fe1 179.4(5) . . ?
N5 C7 H7 124.6 . . ?
N5 C7 C8 110.8(6) . . ?
C8 C7 H7 124.6 . . ?
C7 C8 H8 127.3 . . ?
C7 C8 C9 105.4(6) . . ?
C9 C8 H8 127.3 . . ?
N12 C9 C8 108.9(6) . . ?
N12 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N12 B1 N11 105.8(5) . . ?
N12 B1 H1 111.7 . . ?
N11 B1 H1 111.7 . . ?
N13 B1 N12 108.6(5) . . ?
N13 B1 N11 107.1(5) . . ?
N13 B1 H1 111.7 . . ?
N11 C6 H6 124.9 . . ?
N11 C6 C5 110.2(6) . . ?
C5 C6 H6 124.9 . . ?
C6 C5 H5 128.3 . . ?
C6 C5 C4 103.4(6) . . ?
C4 C5 H5 128.3 . . ?
N4 C4 C5 112.2(6) . . ?
N4 C4 H4 123.9 . . ?
C5 C4 H4 123.9 . . ?
N6 C10 H10 126.0 . . ?
N6 C10 C11 108.0(7) . . ?
C11 C10 H10 126.0 . . ?
C10 C11 H11 127.0 . . ?
C12 C11 C10 105.9(7) . . ?
C12 C11 H11 127.0 . . ?
N13 C12 C11 110.4(7) . . ?
N13 C12 H12 124.8 . . ?
C11 C12 H12 124.8 . . ?
N7 C38 H38A 108.7 . . ?
N7 C38 H38B 108.7 . . ?
N7 C38 C39 114.0(4) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C48 C39 C38 119.5(6) . . ?
C48 C39 C40 119.6(5) . . ?
C40 C39 C38 120.9(5) . . ?
C39 C48 H48 119.0 . . ?
C39 C48 C47 122.0(6) . . ?
C47 C48 H48 119.0 . . ?
C48 C47 C46 121.0(7) . . ?
C42 C47 C48 117.9(7) . . ?
C42 C47 C46 121.1(7) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(8) . . ?
C45 C46 H46 119.9 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.4(8) . . ?
C44 C45 H45 120.3 . . ?
C45 C44 H44 118.6 . . ?
C43 C44 C45 122.9(7) . . ?
C43 C44 H44 118.6 . . ?
C44 C43 H43 120.9 . . ?
C44 C43 C42 118.3(8) . . ?
C42 C43 H43 120.9 . . ?
C47 C42 C43 118.0(8) . . ?
C47 C42 C41 121.4(6) . . ?
C41 C42 C43 120.6(8) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 C42 119.6(7) . . ?
C40 C41 H41 120.2 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(6) . . ?
C41 C40 H40 120.3 . . ?
N7 C31 H31A 109.8 . . ?
N7 C31 H31B 109.8 . . ?
N7 C31 C30 109.4(5) . . ?
H31A C31 H31B 108.3 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
N8 C30 H30A 109.9 . . ?
N8 C30 H30B 109.9 . . ?
C31 C30 N8 109.1(5) . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
N8 C19 H19A 108.7 . . ?
N8 C19 H19B 108.7 . . ?
N8 C19 C20 114.1(4) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 C29 117.9(6) . . ?
C29 C20 C19 120.4(5) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(7) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C27 116.2(6) . . ?
C23 C22 C21 121.8(8) . . ?
C23 C22 C27 121.9(7) . . ?
C26 C27 C22 117.7(7) . . ?
C28 C27 C22 120.0(7) . . ?
C28 C27 C26 122.3(9) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 C27 118.4(9) . . ?
C25 C26 H26 120.8 . . ?
C26 C25 H25 119.2 . . ?
C26 C25 C24 121.6(9) . . ?
C24 C25 H25 119.2 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.1(9) . . ?
C23 C24 H24 119.5 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 H23 120.4 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.7(8) . . ?
C29 C28 H28 119.1 . . ?
C20 C29 H29 119.0 . . ?
C28 C29 C20 122.0(7) . . ?
C28 C29 H29 119.0 . . ?
N8 C18 H18A 109.3 . . ?
N8 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 N8 111.6(5) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
N10 C17 C18 117.6(6) . . ?
N10 C17 C16 121.5(6) . . ?
C16 C17 C18 120.8(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C16 C15 H15 120.6 . . ?
C14 C15 C16 118.8(7) . . ?
C14 C15 H15 120.6 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.8(7) . . ?
C13 C14 H14 120.6 . . ?
N10 C13 C14 123.2(6) . . ?
N10 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
N7 C32 H32A 109.8 . . ?
N7 C32 H32B 109.8 . . ?
N7 C32 C33 109.3(5) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
N9 C33 C32 116.1(5) . . ?
N9 C33 C34 122.3(5) . . ?
C34 C33 C32 121.6(6) . . ?
N9 C37 H37 119.2 . . ?
N9 C37 C36 121.6(6) . . ?
C36 C37 H37 119.2 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.3(7) . . ?
C35 C36 H36 119.9 . . ?
C36 C35 H35 120.8 . . ?
C34 C35 C36 118.3(7) . . ?
C34 C35 H35 120.8 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(7) . . ?
C35 C34 H34 120.3 . . ?
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
Fe1 N5 1.983(4) . ?
Fe1 N4 1.976(4) . ?
Fe1 N6 1.956(5) . ?
Fe1 C2 1.913(6) 2_665 ?
Fe1 C1 1.906(6) . ?
Fe1 C3 1.921(6) . ?
Fe2 N2 2.102(5) . ?
Fe2 N9 2.198(5) . ?
Fe2 N7 2.265(4) . ?
Fe2 N8 2.259(4) . ?
Fe2 N10 2.203(5) . ?
Fe2 N1 2.121(5) . ?
Cl1 O2 1.287(8) . ?
Cl1 O4 1.352(10) . ?
Cl1 O3 1.334(8) . ?
Cl1 O1 1.263(9) . ?
N3 C3 1.135(6) . ?
N5 N12 1.375(6) . ?
N5 C7 1.323(7) . ?
N4 N11 1.357(6) . ?
N4 C4 1.327(6) . ?
N2 C2 1.153(7) . ?
N9 C33 1.339(7) . ?
N9 C37 1.336(6) . ?
N12 C9 1.335(7) . ?
N12 B1 1.535(8) . ?
N11 B1 1.542(8) . ?
N11 C6 1.334(7) . ?
N13 N6 1.383(6) . ?
N13 B1 1.513(8) . ?
N13 C12 1.320(8) . ?
N6 C10 1.328(7) . ?
N7 C38 1.506(6) . ?
N7 C31 1.486(7) . ?
N7 C32 1.484(7) . ?
N8 C30 1.500(7) . ?
N8 C19 1.480(6) . ?
N8 C18 1.489(7) . ?
N10 C17 1.335(7) . ?
N10 C13 1.335(7) . ?
N1 C1 1.155(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(9) . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
C6 H6 0.9300 . ?
C6 C5 1.361(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(8) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.406(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.341(9) . ?
C12 H12 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.516(7) . ?
C39 C48 1.357(8) . ?
C39 C40 1.426(8) . ?
C48 H48 0.9300 . ?
C48 C47 1.419(8) . ?
C47 C46 1.434(9) . ?
C47 C42 1.388(9) . ?
C46 H46 0.9300 . ?
C46 C45 1.348(9) . ?
C45 H45 0.9300 . ?
C45 C44 1.411(11) . ?
C44 H44 0.9300 . ?
C44 C43 1.370(11) . ?
C43 H43 0.9300 . ?
C43 C42 1.462(9) . ?
C42 C41 1.400(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.400(8) . ?
C40 H40 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.498(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.539(8) . ?
C20 C21 1.354(8) . ?
C20 C29 1.405(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.435(8) . ?
C22 C27 1.447(9) . ?
C22 C23 1.374(8) . ?
C27 C26 1.421(9) . ?
C27 C28 1.334(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.397(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.401(12) . ?
C24 H24 0.9300 . ?
C24 C23 1.366(11) . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.350(9) . ?
C29 H29 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.484(8) . ?
C17 C16 1.383(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.367(10) . ?
C15 H15 0.9300 . ?
C15 C14 1.366(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.370(9) . ?
C13 H13 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.514(7) . ?
C33 C34 1.366(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.352(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.374(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.355(9) . ?
C34 H34 0.9300 . ?
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
Fe1 N5 N12 C9 175.0(4) . . . . ?
Fe1 N5 N12 B1 0.1(6) . . . . ?
Fe1 N5 C7 C8 -173.7(4) . . . . ?
Fe1 N4 N11 B1 -0.7(6) . . . . ?
Fe1 N4 N11 C6 -174.9(4) . . . . ?
Fe1 N4 C4 C5 174.4(4) . . . . ?
Fe1 N6 C10 C11 179.1(4) . . . . ?
Fe2 N9 C33 C32 -8.7(6) . . . . ?
Fe2 N9 C33 C34 173.0(5) . . . . ?
Fe2 N9 C37 C36 -171.5(5) . . . . ?
Fe2 N7 C38 C39 176.6(4) . . . . ?
Fe2 N7 C31 C30 -47.0(4) . . . . ?
Fe2 N7 C32 C33 -45.1(5) . . . . ?
Fe2 N8 C30 C31 -46.2(5) . . . . ?
Fe2 N8 C19 C20 -167.9(4) . . . . ?
Fe2 N8 C18 C17 -40.4(5) . . . . ?
Fe2 N10 C17 C18 -6.2(7) . . . . ?
Fe2 N10 C17 C16 177.0(5) . . . . ?
Fe2 N10 C13 C14 -176.5(5) . . . . ?
N5 N12 C9 C8 -0.3(7) . . . . ?
N5 N12 B1 N11 58.4(6) . . . . ?
N5 N12 B1 N13 -56.3(7) . . . . ?
N5 C7 C8 C9 0.2(7) . . . . ?
N4 N11 B1 N12 -58.2(6) . . . . ?
N4 N11 B1 N13 57.5(7) . . . . ?
N4 N11 C6 C5 -0.6(7) . . . . ?
N9 C33 C34 C35 -0.9(12) . . . . ?
N9 C37 C36 C35 -0.3(12) . . . . ?
N12 N5 C7 C8 -0.4(6) . . . . ?
N11 N4 C4 C5 0.3(6) . . . . ?
N11 C6 C5 C4 0.8(7) . . . . ?
N13 N6 C10 C11 0.3(6) . . . . ?
N6 N13 B1 N12 56.4(7) . . . . ?
N6 N13 B1 N11 -57.4(7) . . . . ?
N6 N13 C12 C11 0.9(7) . . . . ?
N6 C10 C11 C12 0.2(8) . . . . ?
N7 C38 C39 C48 -83.5(7) . . . . ?
N7 C38 C39 C40 97.8(6) . . . . ?
N7 C31 C30 N8 66.6(5) . . . . ?
N7 C32 C33 N9 37.7(7) . . . . ?
N7 C32 C33 C34 -144.0(6) . . . . ?
N8 C19 C20 C21 -76.6(7) . . . . ?
N8 C19 C20 C29 103.8(6) . . . . ?
N8 C18 C17 N10 33.0(7) . . . . ?
N8 C18 C17 C16 -150.2(6) . . . . ?
N10 C17 C16 C15 1.3(11) . . . . ?
C7 N5 N12 C9 0.4(6) . . . . ?
C7 N5 N12 B1 -174.5(5) . . . . ?
C7 C8 C9 N12 0.1(8) . . . . ?
C9 N12 B1 N11 -115.0(7) . . . . ?
C9 N12 B1 N13 130.3(7) . . . . ?
B1 N12 C9 C8 173.6(6) . . . . ?
B1 N11 C6 C5 -173.6(6) . . . . ?
B1 N13 N6 Fe1 0.2(6) . . . . ?
B1 N13 N6 C10 179.2(5) . . . . ?
B1 N13 C12 C11 -179.0(6) . . . . ?
C6 N11 B1 N12 114.3(7) . . . . ?
C6 N11 B1 N13 -130.0(6) . . . . ?
C6 C5 C4 N4 -0.6(7) . . . . ?
C4 N4 N11 B1 174.4(5) . . . . ?
C4 N4 N11 C6 0.2(6) . . . . ?
C10 C11 C12 N13 -0.7(8) . . . . ?
C12 N13 N6 Fe1 -179.7(4) . . . . ?
C12 N13 N6 C10 -0.7(6) . . . . ?
C12 N13 B1 N12 -123.7(7) . . . . ?
C12 N13 B1 N11 122.5(7) . . . . ?
C38 N7 C31 C30 75.3(5) . . . . ?
C38 N7 C32 C33 -168.1(4) . . . . ?
C38 C39 C48 C47 176.5(5) . . . . ?
C38 C39 C40 C41 -179.5(5) . . . . ?
C39 C48 C47 C46 -174.2(5) . . . . ?
C39 C48 C47 C42 4.1(8) . . . . ?
C48 C39 C40 C41 1.8(8) . . . . ?
C48 C47 C46 C45 177.5(6) . . . . ?
C48 C47 C42 C43 179.7(5) . . . . ?
C48 C47 C42 C41 -0.4(9) . . . . ?
C47 C46 C45 C44 2.6(10) . . . . ?
C47 C42 C41 C40 -2.4(9) . . . . ?
C46 C47 C42 C43 -2.1(9) . . . . ?
C46 C47 C42 C41 177.8(5) . . . . ?
C46 C45 C44 C43 -1.8(12) . . . . ?
C45 C44 C43 C42 -0.9(11) . . . . ?
C44 C43 C42 C47 2.8(9) . . . . ?
C44 C43 C42 C41 -177.1(6) . . . . ?
C43 C42 C41 C40 177.5(5) . . . . ?
C42 C47 C46 C45 -0.7(9) . . . . ?
C42 C41 C40 C39 1.7(9) . . . . ?
C40 C39 C48 C47 -4.7(8) . . . . ?
C31 N7 C38 C39 59.5(6) . . . . ?
C31 N7 C32 C33 66.8(5) . . . . ?
C30 N8 C19 C20 73.4(7) . . . . ?
C30 N8 C18 C17 70.9(6) . . . . ?
C19 N8 C30 C31 78.1(6) . . . . ?
C19 N8 C18 C17 -164.5(5) . . . . ?
C19 C20 C21 C22 178.1(5) . . . . ?
C19 C20 C29 C28 178.3(6) . . . . ?
C20 C21 C22 C27 5.6(9) . . . . ?
C20 C21 C22 C23 -175.7(6) . . . . ?
C21 C20 C29 C28 -1.3(10) . . . . ?
C21 C22 C27 C26 175.1(6) . . . . ?
C21 C22 C27 C28 -5.5(9) . . . . ?
C21 C22 C23 C24 -177.1(7) . . . . ?
C22 C27 C26 C25 3.3(10) . . . . ?
C22 C27 C28 C29 2.2(10) . . . . ?
C27 C22 C23 C24 1.6(10) . . . . ?
C27 C26 C25 C24 -1.2(13) . . . . ?
C27 C28 C29 C20 1.3(10) . . . . ?
C26 C27 C28 C29 -178.4(7) . . . . ?
C26 C25 C24 C23 -0.9(14) . . . . ?
C25 C24 C23 C22 0.7(12) . . . . ?
C23 C22 C27 C26 -3.6(10) . . . . ?
C23 C22 C27 C28 175.8(6) . . . . ?
C28 C27 C26 C25 -176.1(7) . . . . ?
C29 C20 C21 C22 -2.3(9) . . . . ?
C18 N8 C30 C31 -158.6(5) . . . . ?
C18 N8 C19 C20 -48.6(6) . . . . ?
C18 C17 C16 C15 -175.4(7) . . . . ?
C17 N10 C13 C14 1.7(9) . . . . ?
C17 C16 C15 C14 -1.2(12) . . . . ?
C16 C15 C14 C13 1.4(12) . . . . ?
C15 C14 C13 N10 -1.7(11) . . . . ?
C13 N10 C17 C18 175.3(5) . . . . ?
C13 N10 C17 C16 -1.5(9) . . . . ?
C32 N7 C38 C39 -64.5(6) . . . . ?
C32 N7 C31 C30 -160.0(4) . . . . ?
C32 C33 C34 C35 -179.1(7) . . . . ?
C33 N9 C37 C36 -0.5(9) . . . . ?
C37 N9 C33 C32 179.4(5) . . . . ?
C37 N9 C33 C34 1.1(9) . . . . ?
C37 C36 C35 C34 0.5(13) . . . . ?
C36 C35 C34 C33 0.0(13) . . . . ?
