#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:30:19 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/71/7717138.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_7717138
loop_
_publ_author_name
'Chen, Feng-Li'
'Liu, Xin-Li'
'Zhao, Yue'
'Li, Gang'
'Gao, Bo-Hong'
'Wang, Xin-Yi'
_publ_section_title
;
 Spin crossover FeIII complexes with a substituted Hqnal
 ligand: effects of anions and solvents.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17233
_journal_page_last               17243
_journal_paper_doi               10.1039/d4dt01954g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H24 Br2 Fe N4 O2, C2 F6 N O4 S2, C H2 Cl2'
_chemical_formula_sum            'C43 H26 Br2 Cl2 F6 Fe N5 O6 S2'
_chemical_formula_weight         1173.38
_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             2024-03-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.951(6)
_cell_angle_beta                 101.543(7)
_cell_angle_gamma                112.366(6)
_cell_formula_units_Z            2
_cell_length_a                   13.346(3)
_cell_length_b                   13.720(3)
_cell_length_c                   13.909(3)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.00
_cell_measurement_theta_min      3.30
_cell_volume                     2145.0(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27535
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.017
_diffrn_reflns_theta_min         3.260
_diffrn_source_current           2.85
_diffrn_source_power             0.1986165
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.234
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4893
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1053 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.6519.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0354
_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)+(0.0688P)²+0.9680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6914
_reflns_number_total             7611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01954g2.cif
_cod_data_source_block           NTf@100K
_cod_depositor_comments
'Adding full bibliography for 7717133--7717140.cif.'
_cod_database_code               7717138
_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   0.597
_shelx_estimated_absorpt_t_min   0.549
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C10(H10), C19(H19), C28(H28), C33(H33), C11(H11), C13(H13), C9(H9),
 C20(H20), C7(H7), C31(H31), C39(H39), C40(H40), C8(H8), C18(H18), C38(H38),
 C2(H2), C30(H30), C27(H27), C22(H22), C23(H23), C34(H34), C29(H29), C3(H3)
;
_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
Br2 Br 0.50340(2) 0.14525(2) -0.34412(2) 0.02431(10) Uani 1 1 d . . . . .
Br1 Br 0.58465(2) 1.00456(2) 0.12855(2) 0.02137(10) Uani 1 1 d . . . . .
Fe1 Fe 0.91489(3) 0.72341(3) -0.02952(3) 0.01389(11) Uani 1 1 d . . . . .
O2 O 1.03834(16) 0.81088(15) 0.10343(14) 0.0180(4) Uani 1 1 d . . . . .
C14 C 0.6837(2) 0.2702(2) -0.1469(2) 0.0189(6) Uani 1 1 d . . . . .
H14 H 0.663380 0.197808 -0.141910 0.023 Uiso 1 1 calc R U . . .
O1 O 1.01591(16) 0.72926(16) -0.11113(15) 0.0189(4) Uani 1 1 d . . . . .
N3 N 0.89554(18) 0.57871(18) 0.00694(17) 0.0143(4) Uani 1 1 d . . . . .
N4 N 0.79597(19) 0.75046(19) 0.04421(17) 0.0158(5) Uani 1 1 d . . . . .
N1 N 0.89346(19) 0.85057(18) -0.07565(17) 0.0152(5) Uani 1 1 d . . . . .
N2 N 0.77342(19) 0.58879(19) -0.16211(18) 0.0172(5) Uani 1 1 d . . . . .
C10 C 1.0724(2) 0.5505(2) 0.2791(2) 0.0189(6) Uani 1 1 d . . . . .
H10 H 1.013294 0.484824 0.222197 0.023 Uiso 1 1 calc R U . . .
C19 C 0.6290(2) 0.5091(3) -0.3315(2) 0.0228(6) Uani 1 1 d . . . . .
H19 H 0.592066 0.521059 -0.390008 0.027 Uiso 1 1 calc R U . . .
C28 C 1.0275(2) 1.0056(2) -0.2807(2) 0.0204(6) Uani 1 1 d . . . . .
H28 H 0.981565 1.029251 -0.245962 0.024 Uiso 1 1 calc R U . . .
C33 C 0.7936(2) 0.9731(2) -0.0506(2) 0.0185(6) Uani 1 1 d . . . . .
H33 H 0.824946 1.010054 -0.094380 0.022 Uiso 1 1 calc R U . . .
C6 C 1.0463(2) 0.6756(2) 0.1809(2) 0.0140(5) Uani 1 1 d . . . . .
C4 C 1.1924(2) 0.7539(2) 0.3588(2) 0.0178(6) Uani 1 1 d . . . . .
C15 C 0.6236(2) 0.2788(2) -0.2340(2) 0.0183(6) Uani 1 1 d . . . . .
C11 C 0.9589(2) 0.5800(2) 0.0931(2) 0.0151(5) Uani 1 1 d . . . . .
H11 H 0.944480 0.508076 0.097132 0.018 Uiso 1 1 calc R U . . .
C37 C 0.7705(2) 0.8346(2) 0.0306(2) 0.0147(5) Uani 1 1 d . . . . .
C13 C 0.7750(2) 0.3672(2) -0.0645(2) 0.0181(6) Uani 1 1 d . . . . .
H13 H 0.816036 0.359562 -0.004966 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7417(2) 0.4820(2) -0.1594(2) 0.0154(5) Uani 1 1 d . . . . .
C32 C 0.8199(2) 0.8895(2) -0.03499(19) 0.0148(5) Uani 1 1 d . . . . .
C9 C 1.1271(3) 0.5394(3) 0.3671(2) 0.0234(6) Uani 1 1 d . . . . .
H9 H 1.104284 0.465944 0.370074 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8050(2) 0.4730(2) -0.0699(2) 0.0152(5) Uani 1 1 d . . . . .
C21 C 1.0434(2) 0.7787(2) -0.1769(2) 0.0164(5) Uani 1 1 d . . . . .
C24 C 1.1206(2) 0.8859(2) -0.3161(2) 0.0199(6) Uani 1 1 d . . . . .
C20 C 0.5946(2) 0.4025(2) -0.3307(2) 0.0220(6) Uani 1 1 d . . . . .
H20 H 0.533105 0.339687 -0.388499 0.026 Uiso 1 1 calc R U . . .
C7 C 1.2481(2) 0.7389(3) 0.4475(2) 0.0216(6) Uani 1 1 d . . . . .
H7 H 1.309114 0.803125 0.504449 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6993(2) 0.8675(2) 0.0810(2) 0.0169(5) Uani 1 1 d . . . . .
C35 C 0.6763(2) 0.9548(2) 0.0613(2) 0.0169(5) Uani 1 1 d . . . . .
C31 C 1.1630(3) 0.9410(3) -0.3830(2) 0.0236(6) Uani 1 1 d . . . . .
H31 H 1.209816 0.919124 -0.417742 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6822(2) 0.7265(3) 0.1579(2) 0.0226(6) Uani 1 1 d . . . . .
H39 H 0.652798 0.687173 0.200922 0.027 Uiso 1 1 calc R U . . .
C40 C 0.6559(2) 0.8106(2) 0.1460(2) 0.0185(6) Uani 1 1 d . . . . .
H40 H 0.608547 0.830708 0.181336 0.022 Uiso 1 1 calc R U . . .
C8 C 1.2157(3) 0.6332(3) 0.4528(2) 0.0242(6) Uani 1 1 d . . . . .
H8 H 1.252589 0.623876 0.513236 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7185(2) 0.6004(2) -0.2461(2) 0.0208(6) Uani 1 1 d . . . . .
H18 H 0.741579 0.674285 -0.247896 0.025 Uiso 1 1 calc R U . . .
C38 C 0.7531(2) 0.6990(2) 0.1061(2) 0.0195(6) Uani 1 1 d . . . . .
H38 H 0.771431 0.640875 0.115645 0.023 Uiso 1 1 calc R U . . .
C2 C 1.1747(2) 0.8805(2) 0.2700(2) 0.0188(6) Uani 1 1 d . . . . .
H2 H 1.199834 0.955090 0.269508 0.023 Uiso 1 1 calc R U . . .
C1 C 1.0827(2) 0.7873(2) 0.1821(2) 0.0168(5) Uani 1 1 d . . . . .
C5 C 1.1025(2) 0.6586(2) 0.2718(2) 0.0162(5) Uani 1 1 d . . . . .
C16 C 0.6508(2) 0.3852(2) -0.2434(2) 0.0180(6) Uani 1 1 d . . . . .
C30 C 1.1384(3) 1.0247(3) -0.3987(2) 0.0250(6) Uani 1 1 d . . . . .
H30 H 1.167592 1.060787 -0.443892 0.030 Uiso 1 1 calc R U . . .
C27 C 0.9389(2) 0.8925(2) -0.1406(2) 0.0157(5) Uani 1 1 d . . . . .
H27 H 0.922025 0.949800 -0.154517 0.019 Uiso 1 1 calc R U . . .
C22 C 1.1119(2) 0.7485(2) -0.2331(2) 0.0203(6) Uani 1 1 d . . . . .
H22 H 1.132880 0.691977 -0.223447 0.024 Uiso 1 1 calc R U . . .
C23 C 1.1479(2) 0.7989(2) -0.3004(2) 0.0205(6) Uani 1 1 d . . . . .
H23 H 1.192180 0.775747 -0.337840 0.025 Uiso 1 1 calc R U . . .
C34 C 0.7217(2) 1.0053(2) -0.0034(2) 0.0195(6) Uani 1 1 d . . . . .
H34 H 0.704283 1.062648 -0.016571 0.023 Uiso 1 1 calc R U . . .
C29 C 1.0689(3) 1.0569(3) -0.3468(2) 0.0248(6) Uani 1 1 d . . . . .
H29 H 1.050576 1.114539 -0.357602 0.030 Uiso 1 1 calc R U . . .
C26 C 1.0104(2) 0.8617(2) -0.1923(2) 0.0162(5) Uani 1 1 d . . . . .
C25 C 1.0512(2) 0.9187(2) -0.26289(19) 0.0163(5) Uani 1 1 d . . . . .
C3 C 1.2267(2) 0.8640(2) 0.3544(2) 0.0201(6) Uani 1 1 d . . . . .
H3 H 1.287557 0.927572 0.411985 0.024 Uiso 1 1 calc R U . . .
S1 S 0.70613(6) 0.42935(6) 0.22278(5) 0.01926(16) Uani 1 1 d . . . . .
S2 S 0.69782(6) 0.59237(6) 0.38568(5) 0.02032(16) Uani 1 1 d . . . . .
F5 F 0.55796(17) 0.25973(17) 0.05296(16) 0.0458(5) Uani 1 1 d . . . . .
F1 F 0.91207(17) 0.74866(17) 0.45793(17) 0.0477(6) Uani 1 1 d . . . . .
F3 F 0.84778(18) 0.69292(16) 0.57458(14) 0.0397(5) Uani 1 1 d . . . . .
F6 F 0.48215(15) 0.34817(18) 0.14252(16) 0.0413(5) Uani 1 1 d . . . . .
F2 F 0.89089(15) 0.58721(17) 0.46345(15) 0.0356(4) Uani 1 1 d . . . . .
F4 F 0.57603(17) 0.42159(17) 0.04926(14) 0.0384(5) Uani 1 1 d . . . . .
O3 O 0.79209(18) 0.44205(19) 0.17282(16) 0.0281(5) Uani 1 1 d . . . . .
O4 O 0.68915(19) 0.35577(18) 0.28112(17) 0.0281(5) Uani 1 1 d . . . . .
O5 O 0.63418(18) 0.50733(18) 0.42205(16) 0.0270(5) Uani 1 1 d . . . . .
O6 O 0.6716(2) 0.68505(19) 0.39078(17) 0.0310(5) Uani 1 1 d . . . . .
N5 N 0.7119(2) 0.5482(2) 0.27485(19) 0.0235(5) Uani 1 1 d . . . . .
C43 C 0.8462(3) 0.6593(3) 0.4754(2) 0.0278(7) Uani 1 1 d . . . . .
C42 C 0.5724(3) 0.3614(3) 0.1103(2) 0.0294(7) Uani 1 1 d . . . . .
Cl1 Cl 0.65431(9) 0.78064(8) 0.62660(8) 0.0449(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52788(7) 0.90288(7) 0.69021(7) 0.0377(2) Uani 1 1 d . . . . .
C41 C 0.5512(3) 0.7839(3) 0.6873(3) 0.0373(8) Uani 1 1 d . . . . .
H41A H 0.578018 0.787163 0.760337 0.045 Uiso 1 1 calc R U . . .
H41B H 0.477985 0.713713 0.648000 0.045 Uiso 1 1 calc R U . . .
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'
Br Br -0.9338 1.0006 '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'
F F 0.0583 0.0400 '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'
S S 0.2925 0.4295 '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
O2 Fe1 N3 87.02(8) . . ?
O2 Fe1 N4 90.37(8) . . ?
O2 Fe1 N1 102.03(8) . . ?
O2 Fe1 N2 164.11(8) . . ?
O1 Fe1 O2 94.02(8) . . ?
O1 Fe1 N3 102.03(8) . . ?
O1 Fe1 N4 164.03(8) . . ?
O1 Fe1 N1 86.75(8) . . ?
O1 Fe1 N2 90.41(9) . . ?
N3 Fe1 N4 93.53(8) . . ?
N3 Fe1 N2 77.12(8) . . ?
N1 Fe1 N3 167.02(9) . . ?
N1 Fe1 N4 77.31(8) . . ?
N1 Fe1 N2 93.44(9) . . ?
N2 Fe1 N4 89.52(9) . . ?
C1 O2 Fe1 134.80(17) . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C21 O1 Fe1 135.22(18) . . ?
C11 N3 Fe1 124.84(18) . . ?
C11 N3 C12 119.6(2) . . ?
C12 N3 Fe1 115.52(16) . . ?
C37 N4 Fe1 115.01(17) . . ?
C38 N4 Fe1 125.96(19) . . ?
C38 N4 C37 118.8(2) . . ?
C32 N1 Fe1 115.67(17) . . ?
C27 N1 Fe1 125.22(18) . . ?
C27 N1 C32 119.1(2) . . ?
C17 N2 Fe1 115.49(17) . . ?
C18 N2 Fe1 125.49(19) . . ?
C18 N2 C17 119.0(2) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C5 121.1(3) . . ?
C5 C10 H10 119.5 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C29 C28 H28 119.1 . . ?
C29 C28 C25 121.8(3) . . ?
C25 C28 H28 119.1 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.7(3) . . ?
C34 C33 H33 119.2 . . ?
C11 C6 C5 119.3(2) . . ?
C1 C6 C11 122.0(2) . . ?
C1 C6 C5 118.8(2) . . ?
C7 C4 C5 120.2(3) . . ?
C7 C4 C3 120.6(3) . . ?
C5 C4 C3 119.1(2) . . ?
C14 C15 Br2 119.4(2) . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 Br2 119.7(2) . . ?
N3 C11 C6 128.0(2) . . ?
N3 C11 H11 116.0 . . ?
C6 C11 H11 116.0 . . ?
N4 C37 C32 117.2(2) . . ?
N4 C37 C36 121.4(2) . . ?
C36 C37 C32 121.4(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
N2 C17 C12 117.2(2) . . ?
N2 C17 C16 121.2(2) . . ?
C16 C17 C12 121.7(2) . . ?
N1 C32 C37 114.7(2) . . ?
C33 C32 N1 127.5(2) . . ?
C33 C32 C37 117.8(2) . . ?
C10 C9 H9 119.1 . . ?
C10 C9 C8 121.9(3) . . ?
C8 C9 H9 119.1 . . ?
C13 C12 N3 126.6(2) . . ?
C13 C12 C17 118.7(2) . . ?
C17 C12 N3 114.7(2) . . ?
O1 C21 C22 117.5(2) . . ?
O1 C21 C26 122.9(2) . . ?
C26 C21 C22 119.6(2) . . ?
C31 C24 C23 120.7(3) . . ?
C31 C24 C25 119.6(3) . . ?
C25 C24 C23 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C16 119.9(3) . . ?
C16 C20 H20 120.1 . . ?
C4 C7 H7 119.4 . . ?
C8 C7 C4 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C35 C36 C37 117.4(2) . . ?
C40 C36 C37 117.8(2) . . ?
C40 C36 C35 124.8(3) . . ?
C36 C35 Br1 119.3(2) . . ?
C34 C35 Br1 119.7(2) . . ?
C34 C35 C36 121.0(2) . . ?
C24 C31 H31 119.2 . . ?
C30 C31 C24 121.7(3) . . ?
C30 C31 H31 119.2 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 119.3(3) . . ?
C38 C39 H39 120.3 . . ?
C36 C40 H40 120.2 . . ?
C39 C40 C36 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
C9 C8 H8 120.7 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 H8 120.7 . . ?
N2 C18 C19 122.9(3) . . ?
N2 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
N4 C38 C39 123.0(3) . . ?
N4 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
O2 C1 C6 123.1(2) . . ?
O2 C1 C2 116.8(2) . . ?
C6 C1 C2 120.1(2) . . ?
C10 C5 C6 123.4(2) . . ?
C10 C5 C4 117.1(2) . . ?
C4 C5 C6 119.5(2) . . ?
C15 C16 C17 117.5(2) . . ?
C15 C16 C20 125.0(3) . . ?
C17 C16 C20 117.5(3) . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.9(3) . . ?
C29 C30 H30 120.6 . . ?
N1 C27 H27 116.3 . . ?
N1 C27 C26 127.5(3) . . ?
C26 C27 H27 116.3 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C21 C26 C27 121.9(2) . . ?
C21 C26 C25 119.4(2) . . ?
C27 C26 C25 118.7(2) . . ?
C28 C25 C24 117.3(2) . . ?
C28 C25 C26 124.2(2) . . ?
C24 C25 C26 118.4(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
O3 S1 N5 109.27(13) . . ?
O3 S1 C42 102.81(14) . . ?
O4 S1 O3 118.46(13) . . ?
O4 S1 N5 117.52(13) . . ?
O4 S1 C42 105.07(14) . . ?
N5 S1 C42 100.84(14) . . ?
O5 S2 N5 116.46(13) . . ?
O5 S2 C43 104.95(13) . . ?
O6 S2 O5 118.89(13) . . ?
O6 S2 N5 108.33(13) . . ?
O6 S2 C43 104.13(14) . . ?
N5 S2 C43 101.78(14) . . ?
S1 N5 S2 125.21(16) . . ?
F1 C43 S2 111.0(2) . . ?
F1 C43 F3 108.7(3) . . ?
F1 C43 F2 108.1(3) . . ?
F3 C43 S2 109.2(2) . . ?
F2 C43 S2 111.1(2) . . ?
F2 C43 F3 108.6(2) . . ?
F5 C42 S1 108.5(2) . . ?
F6 C42 S1 111.2(2) . . ?
F6 C42 F5 108.9(3) . . ?
F4 C42 S1 111.5(2) . . ?
F4 C42 F5 108.4(3) . . ?
F4 C42 F6 108.2(3) . . ?
Cl1 C41 Cl2 110.77(18) . . ?
Cl1 C41 H41A 109.5 . . ?
Cl1 C41 H41B 109.5 . . ?
Cl2 C41 H41A 109.5 . . ?
Cl2 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
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
Br2 C15 1.900(3) . ?
Br1 C35 1.898(3) . ?
Fe1 O2 1.9248(19) . ?
Fe1 O1 1.9210(19) . ?
Fe1 N3 2.109(2) . ?
Fe1 N4 2.147(2) . ?
Fe1 N1 2.103(2) . ?
Fe1 N2 2.138(2) . ?
O2 C1 1.311(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(4) . ?
C14 C13 1.410(4) . ?
O1 C21 1.303(3) . ?
N3 C11 1.313(3) . ?
N3 C12 1.434(3) . ?
N4 C37 1.368(3) . ?
N4 C38 1.331(3) . ?
N1 C32 1.426(3) . ?
N1 C27 1.317(3) . ?
N2 C17 1.375(3) . ?
N2 C18 1.330(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.370(4) . ?
C10 C5 1.418(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.360(4) . ?
C19 C18 1.390(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(4) . ?
C28 C25 1.410(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(4) . ?
C33 C34 1.404(4) . ?
C6 C11 1.418(4) . ?
C6 C1 1.416(4) . ?
C6 C5 1.456(4) . ?
C4 C7 1.413(4) . ?
C4 C5 1.422(4) . ?
C4 C3 1.425(4) . ?
C15 C16 1.412(4) . ?
C11 H11 0.9500 . ?
C37 C32 1.432(4) . ?
C37 C36 1.424(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(4) . ?
C17 C12 1.420(4) . ?
C17 C16 1.416(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(4) . ?
C21 C22 1.424(4) . ?
C21 C26 1.417(4) . ?
C24 C31 1.416(4) . ?
C24 C23 1.428(4) . ?
C24 C25 1.424(4) . ?
C20 H20 0.9500 . ?
C20 C16 1.419(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(4) . ?
C36 C35 1.420(4) . ?
C36 C40 1.412(4) . ?
C35 C34 1.370(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.366(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(4) . ?
C39 C38 1.400(4) . ?
C40 H40 0.9500 . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C38 H38 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.427(4) . ?
C2 C3 1.356(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.412(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.425(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.358(4) . ?
C23 H23 0.9500 . ?
C34 H34 0.9500 . ?
C29 H29 0.9500 . ?
C26 C25 1.469(4) . ?
C3 H3 0.9500 . ?
S1 O3 1.435(2) . ?
S1 O4 1.432(2) . ?
S1 N5 1.569(3) . ?
S1 C42 1.834(3) . ?
S2 O5 1.436(2) . ?
S2 O6 1.430(2) . ?
S2 N5 1.581(2) . ?
S2 C43 1.833(3) . ?
F5 C42 1.334(4) . ?
F1 C43 1.324(3) . ?
F3 C43 1.330(4) . ?
F6 C42 1.333(4) . ?
F2 C43 1.328(4) . ?
F4 C42 1.324(4) . ?
Cl1 C41 1.761(4) . ?
Cl2 C41 1.766(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
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
Br2 C15 C16 C17 -179.55(18) . . . . ?
Br2 C15 C16 C20 0.0(4) . . . . ?
Br1 C35 C34 C33 177.4(2) . . . . ?
Fe1 O2 C1 C6 3.9(4) . . . . ?
Fe1 O2 C1 C2 -178.30(18) . . . . ?
Fe1 O1 C21 C22 -171.42(19) . . . . ?
Fe1 O1 C21 C26 10.0(4) . . . . ?
Fe1 N3 C11 C6 4.4(4) . . . . ?
Fe1 N3 C12 C13 -179.9(2) . . . . ?
Fe1 N3 C12 C17 0.0(3) . . . . ?
Fe1 N4 C37 C32 3.4(3) . . . . ?
Fe1 N4 C37 C36 -175.58(19) . . . . ?
Fe1 N4 C38 C39 175.2(2) . . . . ?
Fe1 N1 C32 C33 178.3(2) . . . . ?
Fe1 N1 C32 C37 -0.7(3) . . . . ?
Fe1 N1 C27 C26 0.0(4) . . . . ?
Fe1 N2 C17 C12 0.4(3) . . . . ?
Fe1 N2 C17 C16 -178.72(19) . . . . ?
Fe1 N2 C18 C19 178.1(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C14 C15 C16 C20 179.3(3) . . . . ?
C14 C13 C12 N3 -179.8(2) . . . . ?
C14 C13 C12 C17 0.4(4) . . . . ?
O1 C21 C22 C23 -177.6(2) . . . . ?
O1 C21 C26 C27 -3.5(4) . . . . ?
O1 C21 C26 C25 176.1(2) . . . . ?
N4 C37 C32 N1 -1.8(3) . . . . ?
N4 C37 C32 C33 179.1(2) . . . . ?
N4 C37 C36 C35 -179.3(2) . . . . ?
N4 C37 C36 C40 0.2(4) . . . . ?
N1 C27 C26 C21 -1.0(4) . . . . ?
N1 C27 C26 C25 179.4(2) . . . . ?
N2 C17 C12 N3 -0.2(3) . . . . ?
N2 C17 C12 C13 179.6(2) . . . . ?
N2 C17 C16 C15 -179.8(2) . . . . ?
N2 C17 C16 C20 0.7(4) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
C19 C20 C16 C15 -179.4(3) . . . . ?
C19 C20 C16 C17 0.1(4) . . . . ?
C4 C7 C8 C9 1.2(4) . . . . ?
C15 C14 C13 C12 0.5(4) . . . . ?
C11 N3 C12 C13 -0.3(4) . . . . ?
C11 N3 C12 C17 179.6(2) . . . . ?
C11 C6 C1 O2 0.7(4) . . . . ?
C11 C6 C1 C2 -177.0(2) . . . . ?
C11 C6 C5 C10 -2.0(4) . . . . ?
C11 C6 C5 C4 178.3(2) . . . . ?
C37 N4 C38 C39 0.4(4) . . . . ?
C37 C36 C35 Br1 -178.67(18) . . . . ?
C37 C36 C35 C34 -0.2(4) . . . . ?
C37 C36 C40 C39 -0.5(4) . . . . ?
C13 C14 C15 Br2 178.7(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C17 N2 C18 C19 0.9(4) . . . . ?
C32 N1 C27 C26 -177.5(2) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C32 C37 C36 C35 1.8(4) . . . . ?
C32 C37 C36 C40 -178.7(2) . . . . ?
C9 C10 C5 C6 -179.1(3) . . . . ?
C9 C10 C5 C4 0.7(4) . . . . ?
C12 N3 C11 C6 -175.2(2) . . . . ?
C12 C17 C16 C15 1.1(4) . . . . ?
C12 C17 C16 C20 -178.4(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C21 C26 C25 C28 -177.3(2) . . . . ?
C21 C26 C25 C24 1.7(4) . . . . ?
C24 C31 C30 C29 0.0(4) . . . . ?
C20 C19 C18 N2 0.0(4) . . . . ?
C7 C4 C5 C10 0.4(4) . . . . ?
C7 C4 C5 C6 -179.8(2) . . . . ?
C7 C4 C3 C2 179.8(3) . . . . ?
C36 C37 C32 N1 177.2(2) . . . . ?
C36 C37 C32 C33 -1.9(4) . . . . ?
C36 C35 C34 C33 -1.1(4) . . . . ?
C35 C36 C40 C39 179.0(3) . . . . ?
C31 C24 C23 C22 177.2(3) . . . . ?
C31 C24 C25 C28 0.4(4) . . . . ?
C31 C24 C25 C26 -178.7(2) . . . . ?
C31 C30 C29 C28 0.6(4) . . . . ?
C40 C36 C35 Br1 1.9(4) . . . . ?
C40 C36 C35 C34 -179.7(3) . . . . ?
C40 C39 C38 N4 -0.6(4) . . . . ?
C18 N2 C17 C12 177.9(2) . . . . ?
C18 N2 C17 C16 -1.2(4) . . . . ?
C18 C19 C20 C16 -0.5(4) . . . . ?
C38 N4 C37 C32 178.9(2) . . . . ?
C38 N4 C37 C36 -0.2(4) . . . . ?
C38 C39 C40 C36 0.7(4) . . . . ?
C1 C6 C11 N3 -4.9(4) . . . . ?
C1 C6 C5 C10 179.6(2) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C5 C10 C9 C8 -0.8(4) . . . . ?
C5 C6 C11 N3 176.7(2) . . . . ?
C5 C6 C1 O2 179.0(2) . . . . ?
C5 C6 C1 C2 1.4(4) . . . . ?
C5 C4 C7 C8 -1.3(4) . . . . ?
C5 C4 C3 C2 1.0(4) . . . . ?
C16 C17 C12 N3 178.9(2) . . . . ?
C16 C17 C12 C13 -1.3(4) . . . . ?
C27 N1 C32 C33 -4.0(4) . . . . ?
C27 N1 C32 C37 177.0(2) . . . . ?
C27 C26 C25 C28 2.3(4) . . . . ?
C27 C26 C25 C24 -178.7(2) . . . . ?
C22 C21 C26 C27 178.0(2) . . . . ?
C22 C21 C26 C25 -2.5(4) . . . . ?
C23 C24 C31 C30 -179.7(3) . . . . ?
C23 C24 C25 C28 179.6(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C34 C33 C32 N1 -178.4(2) . . . . ?
C34 C33 C32 C37 0.6(4) . . . . ?
C29 C28 C25 C24 0.2(4) . . . . ?
C29 C28 C25 C26 179.3(3) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
C25 C28 C29 C30 -0.7(4) . . . . ?
C25 C24 C31 C30 -0.5(4) . . . . ?
C25 C24 C23 C22 -2.0(4) . . . . ?
C3 C4 C7 C8 179.9(3) . . . . ?
C3 C4 C5 C10 179.2(2) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C2 C1 O2 -179.2(2) . . . . ?
C3 C2 C1 C6 -1.4(4) . . . . ?
O3 S1 N5 S2 -140.12(18) . . . . ?
O3 S1 C42 F5 63.5(2) . . . . ?
O3 S1 C42 F6 -176.7(2) . . . . ?
O3 S1 C42 F4 -55.8(2) . . . . ?
O4 S1 N5 S2 -1.4(3) . . . . ?
O4 S1 C42 F5 -61.0(2) . . . . ?
O4 S1 C42 F6 58.7(3) . . . . ?
O4 S1 C42 F4 179.6(2) . . . . ?
O5 S2 N5 S1 -24.5(2) . . . . ?
O5 S2 C43 F1 -172.8(2) . . . . ?
O5 S2 C43 F3 -52.9(2) . . . . ?
O5 S2 C43 F2 66.8(2) . . . . ?
O6 S2 N5 S1 -161.70(18) . . . . ?
O6 S2 C43 F1 -47.1(3) . . . . ?
O6 S2 C43 F3 72.7(2) . . . . ?
O6 S2 C43 F2 -167.5(2) . . . . ?
N5 S1 C42 F5 176.4(2) . . . . ?
N5 S1 C42 F6 -63.9(3) . . . . ?
N5 S1 C42 F4 57.0(2) . . . . ?
N5 S2 C43 F1 65.4(3) . . . . ?
N5 S2 C43 F3 -174.7(2) . . . . ?
N5 S2 C43 F2 -55.0(2) . . . . ?
C43 S2 N5 S1 88.9(2) . . . . ?
C42 S1 N5 S2 112.1(2) . . . . ?
