#------------------------------------------------------------------------------
#$Date: 2024-10-03 00:51:22 +0200 (Thu 03 de Oct de 2024) $
#$Revision: 294992 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717135.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_7717135
loop_
_publ_author_name
'Chen, Fengli'
'Liu, Xin-li'
'Zhao, Yue'
'Li, Gang'
'Gao, Bohong'
'Wang, Xin-Yi'
_publ_section_title
;
 Spin Crossover FeIII Complexes with a Substituted Hqnal Ligand: Effects
 of Anions and Solvents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT01954G
_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             2024-03-27
_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                104.455(3)
_cell_angle_beta                 99.916(4)
_cell_angle_gamma                111.885(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2508(12)
_cell_length_b                   13.8357(13)
_cell_length_c                   14.0684(14)
_cell_measurement_reflns_used    6894
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      51.11
_cell_measurement_theta_min      2.95
_cell_volume                     2214.3(4)
_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      300.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0635
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            31139
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.014
_diffrn_reflns_theta_min         2.954
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.070
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5707
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1345 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.7603.
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    1.760
_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         0.820
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0528
_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)+(0.0685P)²+2.2794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5052
_reflns_number_total             8096
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01954g2.cif
_cod_data_source_block           NTf@300K
_cod_database_code               7717135
_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   0.605
_shelx_estimated_absorpt_t_min   0.559
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C27(H27), C13(H13), C3(H3), C2(H2), C10(H10), C33(H33), C34(H34),
 C14(H14), C18(H18), C19(H19), C20(H20), C28(H28), C22(H22), C40(H40), C38(H38),
  C23(H23), C8(H8), C7(H7), C39(H39), C31(H31), C9(H9), C30(H30), C29(H29)
;
_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
Br1 Br 0.07714(5) 0.99730(5) 0.62695(5) 0.0646(2) Uani 1 1 d . . . . .
Br2 Br 0.02251(6) 0.16245(5) 0.17057(5) 0.0692(2) Uani 1 1 d . . . . .
Fe1 Fe 0.41701(6) 0.72338(6) 0.47346(6) 0.0409(2) Uani 1 1 d . . . . .
S1 S 0.19689(12) 0.43162(13) 0.73080(11) 0.0603(4) Uani 1 1 d . . . . .
S2 S 0.19277(13) 0.59159(13) 0.89224(12) 0.0660(4) Uani 1 1 d . . . . .
Cl2 Cl 0.0188(2) 0.8958(2) 1.1600(3) 0.1672(12) Uani 1 1 d . . . . .
Cl1 Cl 0.1783(3) 0.8051(2) 1.1552(3) 0.1696(12) Uani 1 1 d . . . . .
O2 O 0.5359(3) 0.8049(3) 0.6005(3) 0.0500(9) Uani 1 1 d . . . . .
O1 O 0.5198(3) 0.7308(3) 0.3921(3) 0.0528(9) Uani 1 1 d . . . . .
N1 N 0.3960(3) 0.8502(3) 0.4288(3) 0.0379(9) Uani 1 1 d . . . . .
N3 N 0.3964(3) 0.5791(3) 0.5095(3) 0.0399(9) Uani 1 1 d . . . . .
N4 N 0.2952(3) 0.7491(3) 0.5461(3) 0.0425(10) Uani 1 1 d . . . . .
N2 N 0.2800(3) 0.5936(3) 0.3457(3) 0.0447(10) Uani 1 1 d . . . . .
F2 F 0.3892(3) 0.5926(4) 0.9597(3) 0.1022(13) Uani 1 1 d . . . . .
C32 C 0.3219(4) 0.8886(4) 0.4705(3) 0.0379(11) Uani 1 1 d . . . . .
O5 O 0.1383(4) 0.5118(4) 0.9350(3) 0.0857(13) Uani 1 1 d . . . . .
C37 C 0.2693(4) 0.8335(4) 0.5337(4) 0.0384(11) Uani 1 1 d . . . . .
C17 C 0.2497(4) 0.4885(4) 0.3478(4) 0.0419(11) Uani 1 1 d . . . . .
O4 O 0.1914(4) 0.3621(4) 0.7900(4) 0.0877(14) Uani 1 1 d . . . . .
C6 C 0.5381(4) 0.6704(4) 0.6794(4) 0.0401(11) Uani 1 1 d . . . . .
C12 C 0.3105(4) 0.4783(4) 0.4361(4) 0.0417(11) Uani 1 1 d . . . . .
O3 O 0.2753(4) 0.4434(5) 0.6717(4) 0.1000(16) Uani 1 1 d . . . . .
C11 C 0.4542(4) 0.5792(4) 0.5956(4) 0.0429(12) Uani 1 1 d . . . . .
H11 H 0.437352 0.509909 0.601822 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4415(4) 0.8916(4) 0.3636(4) 0.0409(11) Uani 1 1 d . . . . .
H27 H 0.424271 0.947019 0.350242 0.049 Uiso 1 1 calc R U . . .
C1 C 0.5763(4) 0.7807(4) 0.6788(4) 0.0429(12) Uani 1 1 d . . . . .
N5 N 0.1998(4) 0.5463(4) 0.7818(4) 0.0681(14) Uani 1 1 d . . . . .
C26 C 0.5134(4) 0.8621(4) 0.3115(4) 0.0409(11) Uani 1 1 d . . . . .
C13 C 0.2797(5) 0.3729(4) 0.4412(4) 0.0514(13) Uani 1 1 d . . . . .
H13 H 0.317167 0.363610 0.498054 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1364(4) 0.2907(4) 0.2775(4) 0.0512(13) Uani 1 1 d . . . . .
C16 C 0.1629(4) 0.3954(4) 0.2679(4) 0.0459(12) Uani 1 1 d . . . . .
C36 C 0.1956(4) 0.8640(4) 0.5819(4) 0.0424(12) Uani 1 1 d . . . . .
C5 C 0.5893(4) 0.6515(4) 0.7692(4) 0.0428(12) Uani 1 1 d . . . . .
C25 C 0.5545(4) 0.9180(4) 0.2411(4) 0.0446(12) Uani 1 1 d . . . . .
C24 C 0.6257(4) 0.8874(4) 0.1884(4) 0.0500(13) Uani 1 1 d . . . . .
C4 C 0.6761(4) 0.7422(4) 0.8529(4) 0.0487(13) Uani 1 1 d . . . . .
C21 C 0.5486(4) 0.7805(4) 0.3263(4) 0.0452(12) Uani 1 1 d . . . . .
F3 F 0.3484(4) 0.6948(4) 1.0677(3) 0.1260(17) Uani 1 1 d . . . . .
C3 C 0.7115(5) 0.8503(4) 0.8460(4) 0.0543(14) Uani 1 1 d . . . . .
H3 H 0.768787 0.910239 0.900568 0.065 Uiso 1 1 calc R U . . .
F1 F 0.3997(4) 0.7436(4) 0.9460(4) 0.1379(18) Uani 1 1 d . U . . .
C2 C 0.6649(4) 0.8691(4) 0.7635(4) 0.0506(13) Uani 1 1 d . . . . .
H2 H 0.691299 0.940991 0.761988 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5584(5) 0.5455(5) 0.7779(4) 0.0558(14) Uani 1 1 d . . . . .
H10 H 0.502118 0.483439 0.724467 0.067 Uiso 1 1 calc R U . . .
O6 O 0.1626(5) 0.6809(4) 0.8971(4) 0.1054(17) Uani 1 1 d . . . . .
C33 C 0.2973(4) 0.9731(4) 0.4565(4) 0.0484(13) Uani 1 1 d . . . . .
H33 H 0.330930 1.010955 0.415843 0.058 Uiso 1 1 calc R U . . .
C34 C 0.2223(4) 1.0036(4) 0.5024(4) 0.0521(13) Uani 1 1 d . . . . .
H34 H 0.205719 1.060014 0.490573 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1743(4) 0.9514(4) 0.5636(4) 0.0472(12) Uani 1 1 d . . . . .
C14 C 0.1926(5) 0.2799(4) 0.3616(4) 0.0553(14) Uani 1 1 d . . . . .
H14 H 0.173051 0.209803 0.366452 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2280(5) 0.6064(5) 0.2639(4) 0.0566(14) Uani 1 1 d . . . . .
H18 H 0.250413 0.677892 0.261846 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1430(5) 0.5206(5) 0.1818(4) 0.0628(15) Uani 1 1 d . . . . .
H19 H 0.108974 0.534004 0.126168 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1093(5) 0.4148(5) 0.1833(4) 0.0573(14) Uani 1 1 d . . . . .
H20 H 0.051186 0.355716 0.128679 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5286(5) 1.0029(4) 0.2227(4) 0.0561(14) Uani 1 1 d . . . . .
H28 H 0.481647 1.024712 0.255863 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6192(5) 0.7526(4) 0.2713(4) 0.0543(14) Uani 1 1 d . . . . .
H22 H 0.641363 0.698548 0.281115 0.065 Uiso 1 1 calc R U . . .
C40 C 0.1510(5) 0.8061(5) 0.6449(4) 0.0551(14) Uani 1 1 d . . . . .
H40 H 0.102859 0.824513 0.678785 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2502(5) 0.6968(5) 0.6068(4) 0.0537(14) Uani 1 1 d . . . . .
H38 H 0.268156 0.640257 0.616191 0.064 Uiso 1 1 calc R U . . .
F5 F 0.0494(5) 0.2640(4) 0.5765(5) 0.159(2) Uani 1 1 d . . . . .
C23 C 0.6553(5) 0.8030(4) 0.2048(4) 0.0547(14) Uani 1 1 d . . . . .
H23 H 0.700572 0.781872 0.168743 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6943(5) 0.6222(5) 0.9450(4) 0.0645(16) Uani 1 1 d . . . . .
H8 H 0.727839 0.611662 1.002866 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7279(5) 0.7262(5) 0.9394(4) 0.0576(14) Uani 1 1 d . . . . .
H7 H 0.785407 0.786732 0.993279 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1774(5) 0.7238(5) 0.6568(4) 0.0594(15) Uani 1 1 d . . . . .
H39 H 0.146935 0.685100 0.698230 0.071 Uiso 1 1 calc R U . . .
F4 F 0.0569(5) 0.4181(5) 0.5694(4) 0.157(2) Uani 1 1 d . . . . .
C31 C 0.6675(5) 0.9421(5) 0.1218(4) 0.0671(17) Uani 1 1 d . . . . .
H31 H 0.715208 0.922147 0.088277 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6101(5) 0.5327(5) 0.8637(5) 0.0665(17) Uani 1 1 d . . . . .
H9 H 0.587915 0.461954 0.867479 0.080 Uiso 1 1 calc R U . . .
F6 F -0.0231(4) 0.3472(5) 0.6688(5) 0.164(3) Uani 1 1 d . . . . .
C30 C 0.6404(6) 1.0231(5) 0.1050(5) 0.0748(19) Uani 1 1 d . . . . .
H30 H 0.667841 1.057239 0.059582 0.090 Uiso 1 1 calc R U . . .
C29 C 0.5709(5) 1.0542(5) 0.1569(5) 0.0685(17) Uani 1 1 d . . . . .
H29 H 0.552823 1.110419 0.146811 0.082 Uiso 1 1 calc R U . . .
C43 C 0.3409(6) 0.6603(6) 0.9703(6) 0.079(2) Uani 1 1 d . . . . .
C42 C 0.0621(7) 0.3623(8) 0.6324(7) 0.097(2) Uani 1 1 d . . . . .
C41 C 0.0411(9) 0.7811(8) 1.1312(11) 0.181(5) Uani 1 1 d . . . . .
H41A H 0.006359 0.736170 1.170097 0.217 Uiso 1 1 calc R U . . .
H41B H 0.002736 0.738297 1.058898 0.217 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 O1 93.89(16) . . ?
O2 Fe1 N1 102.19(14) . . ?
O2 Fe1 N3 87.07(14) . . ?
O2 Fe1 N4 91.03(15) . . ?
O2 Fe1 N2 163.75(14) . . ?
O1 Fe1 N1 86.44(14) . . ?
O1 Fe1 N3 102.71(14) . . ?
O1 Fe1 N4 163.44(14) . . ?
O1 Fe1 N2 90.30(15) . . ?
N1 Fe1 N3 166.63(15) . . ?
N1 Fe1 N4 77.06(14) . . ?
N1 Fe1 N2 93.73(15) . . ?
N3 Fe1 N4 93.32(14) . . ?
N3 Fe1 N2 76.69(15) . . ?
N2 Fe1 N4 89.35(15) . . ?
O4 S1 O3 117.8(3) . . ?
O4 S1 N5 118.0(3) . . ?
O4 S1 C42 105.1(4) . . ?
O3 S1 N5 109.4(3) . . ?
O3 S1 C42 102.0(4) . . ?
N5 S1 C42 101.6(4) . . ?
O5 S2 N5 116.4(3) . . ?
O5 S2 O6 119.3(3) . . ?
O5 S2 C43 104.7(3) . . ?
N5 S2 C43 103.2(3) . . ?
O6 S2 N5 107.6(3) . . ?
O6 S2 C43 103.4(3) . . ?
C1 O2 Fe1 135.2(3) . . ?
C21 O1 Fe1 135.8(3) . . ?
C32 N1 Fe1 115.5(3) . . ?
C27 N1 Fe1 125.2(3) . . ?
C27 N1 C32 119.3(4) . . ?
C12 N3 Fe1 115.7(3) . . ?
C11 N3 Fe1 124.3(3) . . ?
C11 N3 C12 119.9(4) . . ?
C37 N4 Fe1 115.5(3) . . ?
C38 N4 Fe1 125.9(3) . . ?
C38 N4 C37 118.4(4) . . ?
C17 N2 Fe1 116.0(3) . . ?
C18 N2 Fe1 125.6(4) . . ?
C18 N2 C17 118.3(5) . . ?
C37 C32 N1 115.7(4) . . ?
C33 C32 N1 126.9(4) . . ?
C33 C32 C37 117.3(4) . . ?
N4 C37 C32 116.1(4) . . ?
N4 C37 C36 121.8(4) . . ?
C36 C37 C32 122.1(4) . . ?
N2 C17 C12 116.4(4) . . ?
N2 C17 C16 121.9(4) . . ?
C16 C17 C12 121.7(4) . . ?
C11 C6 C1 122.1(4) . . ?
C11 C6 C5 119.3(4) . . ?
C1 C6 C5 118.7(5) . . ?
N3 C12 C17 115.2(4) . . ?
C13 C12 N3 127.2(4) . . ?
C13 C12 C17 117.6(5) . . ?
N3 C11 C6 128.4(4) . . ?
N3 C11 H11 115.8 . . ?
C6 C11 H11 115.8 . . ?
N1 C27 H27 116.0 . . ?
N1 C27 C26 128.0(4) . . ?
C26 C27 H27 116.0 . . ?
O2 C1 C6 122.6(5) . . ?
O2 C1 C2 117.6(4) . . ?
C2 C1 C6 119.7(4) . . ?
S1 N5 S2 126.1(3) . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 C21 122.0(4) . . ?
C21 C26 C25 118.6(4) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C16 C15 Br2 119.5(4) . . ?
C14 C15 Br2 119.4(4) . . ?
C14 C15 C16 121.1(5) . . ?
C17 C16 C15 117.8(5) . . ?
C17 C16 C20 117.0(5) . . ?
C15 C16 C20 125.1(5) . . ?
C37 C36 C35 117.1(4) . . ?
C40 C36 C37 117.2(4) . . ?
C40 C36 C35 125.7(5) . . ?
C4 C5 C6 119.9(4) . . ?
C10 C5 C6 123.5(5) . . ?
C10 C5 C4 116.6(4) . . ?
C24 C25 C26 119.1(4) . . ?
C28 C25 C26 123.8(5) . . ?
C28 C25 C24 117.1(5) . . ?
C25 C24 C23 119.4(5) . . ?
C31 C24 C25 119.6(5) . . ?
C31 C24 C23 121.0(5) . . ?
C5 C4 C3 118.3(4) . . ?
C7 C4 C5 121.1(5) . . ?
C7 C4 C3 120.6(5) . . ?
O1 C21 C26 122.0(4) . . ?
O1 C21 C22 117.9(4) . . ?
C22 C21 C26 120.0(5) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.5(5) . . ?
C2 C3 H3 118.7 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2 119.6 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 120.9(6) . . ?
C9 C10 H10 119.5 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.5(5) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.9 . . ?
C36 C35 Br1 119.3(4) . . ?
C34 C35 Br1 119.1(4) . . ?
C34 C35 C36 121.6(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
N2 C18 H18 118.0 . . ?
N2 C18 C19 123.9(5) . . ?
C19 C18 H18 118.0 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.9(5) . . ?
C20 C19 H19 120.6 . . ?
C16 C20 H20 120.0 . . ?
C19 C20 C16 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C25 C28 H28 119.2 . . ?
C29 C28 C25 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C36 C40 H40 119.8 . . ?
C39 C40 C36 120.5(5) . . ?
C39 C40 H40 119.8 . . ?
N4 C38 H38 118.8 . . ?
N4 C38 C39 122.3(5) . . ?
C39 C38 H38 118.8 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.7(5) . . ?
C22 C23 H23 119.2 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
C4 C7 H7 119.9 . . ?
C8 C7 C4 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C24 C31 H31 119.0 . . ?
C30 C31 C24 122.0(6) . . ?
C30 C31 H31 119.0 . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.8(5) . . ?
C29 C30 H30 120.6 . . ?
C28 C29 C30 120.9(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
F2 C43 S2 111.7(5) . . ?
F3 C43 S2 110.5(6) . . ?
F3 C43 F2 106.2(6) . . ?
F1 C43 S2 111.6(5) . . ?
F1 C43 F2 107.6(7) . . ?
F1 C43 F3 109.2(7) . . ?
F5 C42 S1 109.4(6) . . ?
F5 C42 F4 107.0(8) . . ?
F4 C42 S1 111.3(6) . . ?
F6 C42 S1 113.0(7) . . ?
F6 C42 F5 107.8(8) . . ?
F6 C42 F4 108.1(8) . . ?
Cl2 C41 H41A 108.5 . . ?
Cl2 C41 H41B 108.5 . . ?
Cl1 C41 Cl2 114.9(6) . . ?
Cl1 C41 H41A 108.5 . . ?
Cl1 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C35 1.892(5) . ?
Br2 C15 1.892(5) . ?
Fe1 O2 1.910(3) . ?
Fe1 O1 1.915(3) . ?
Fe1 N1 2.099(4) . ?
Fe1 N3 2.113(4) . ?
Fe1 N4 2.142(4) . ?
Fe1 N2 2.141(4) . ?
S1 O4 1.412(4) . ?
S1 O3 1.427(4) . ?
S1 N5 1.552(5) . ?
S1 C42 1.799(8) . ?
S2 O5 1.410(5) . ?
S2 N5 1.557(5) . ?
S2 O6 1.424(5) . ?
S2 C43 1.819(7) . ?
Cl2 C41 1.685(10) . ?
Cl1 C41 1.677(11) . ?
O2 C1 1.314(5) . ?
O1 C21 1.310(5) . ?
N1 C32 1.421(6) . ?
N1 C27 1.314(6) . ?
N3 C12 1.415(6) . ?
N3 C11 1.316(6) . ?
N4 C37 1.376(6) . ?
N4 C38 1.330(6) . ?
N2 C17 1.367(6) . ?
N2 C18 1.324(6) . ?
F2 C43 1.310(8) . ?
C32 C37 1.419(6) . ?
C32 C33 1.375(6) . ?
C37 C36 1.408(7) . ?
C17 C12 1.429(7) . ?
C17 C16 1.404(7) . ?
C6 C11 1.407(7) . ?
C6 C1 1.420(6) . ?
C6 C5 1.458(6) . ?
C12 C13 1.384(7) . ?
C11 H11 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.411(6) . ?
C1 C2 1.419(7) . ?
C26 C25 1.459(6) . ?
C26 C21 1.420(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(7) . ?
C15 C16 1.406(7) . ?
C15 C14 1.357(7) . ?
C16 C20 1.415(7) . ?
C36 C35 1.411(7) . ?
C36 C40 1.399(7) . ?
C5 C4 1.416(7) . ?
C5 C10 1.412(7) . ?
C25 C24 1.415(7) . ?
C25 C28 1.410(7) . ?
C24 C23 1.419(7) . ?
C24 C31 1.406(7) . ?
C4 C3 1.426(7) . ?
C4 C7 1.400(7) . ?
C21 C22 1.412(7) . ?
F3 C43 1.307(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.349(7) . ?
F1 C43 1.293(7) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.367(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.407(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.350(7) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.372(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(8) . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.373(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.350(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.349(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(7) . ?
F5 C42 1.321(9) . ?
C23 H23 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.367(8) . ?
C8 C9 1.382(8) . ?
C7 H7 0.9300 . ?
C39 H39 0.9300 . ?
F4 C42 1.322(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.359(8) . ?
C9 H9 0.9300 . ?
F6 C42 1.286(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.392(8) . ?
C29 H29 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
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 -178.6(3) . . . . ?
Br2 C15 C16 C20 1.1(7) . . . . ?
Br2 C15 C14 C13 178.2(4) . . . . ?
Fe1 O2 C1 C6 5.7(7) . . . . ?
Fe1 O2 C1 C2 -176.9(3) . . . . ?
Fe1 O1 C21 C26 9.9(8) . . . . ?
Fe1 O1 C21 C22 -171.7(4) . . . . ?
Fe1 N1 C32 C37 -2.1(5) . . . . ?
Fe1 N1 C32 C33 177.4(4) . . . . ?
Fe1 N1 C27 C26 -0.7(7) . . . . ?
Fe1 N3 C12 C17 0.0(5) . . . . ?
Fe1 N3 C12 C13 -179.8(4) . . . . ?
Fe1 N3 C11 C6 0.4(7) . . . . ?
Fe1 N4 C37 C32 3.1(5) . . . . ?
Fe1 N4 C37 C36 -176.3(4) . . . . ?
Fe1 N4 C38 C39 175.5(4) . . . . ?
Fe1 N2 C17 C12 1.8(5) . . . . ?
Fe1 N2 C17 C16 -178.6(3) . . . . ?
Fe1 N2 C18 C19 177.7(4) . . . . ?
O2 C1 C2 C3 -179.3(5) . . . . ?
O1 C21 C22 C23 -177.9(5) . . . . ?
N1 C32 C37 N4 -0.7(6) . . . . ?
N1 C32 C37 C36 178.7(4) . . . . ?
N1 C32 C33 C34 -179.8(5) . . . . ?
N1 C27 C26 C25 179.5(4) . . . . ?
N1 C27 C26 C21 -1.4(8) . . . . ?
N3 C12 C13 C14 -179.6(5) . . . . ?
N4 C37 C36 C35 -179.7(4) . . . . ?
N4 C37 C36 C40 1.1(7) . . . . ?
N4 C38 C39 C40 -0.5(9) . . . . ?
N2 C17 C12 N3 -1.2(6) . . . . ?
N2 C17 C12 C13 178.6(4) . . . . ?
N2 C17 C16 C15 -179.0(4) . . . . ?
N2 C17 C16 C20 1.4(7) . . . . ?
N2 C18 C19 C20 -0.2(9) . . . . ?
C32 N1 C27 C26 -177.7(5) . . . . ?
C32 C37 C36 C35 1.0(7) . . . . ?
C32 C37 C36 C40 -178.2(5) . . . . ?
C32 C33 C34 C35 1.4(8) . . . . ?
O5 S2 N5 S1 -25.0(5) . . . . ?
O5 S2 C43 F2 65.8(6) . . . . ?
O5 S2 C43 F3 -52.2(6) . . . . ?
O5 S2 C43 F1 -173.8(6) . . . . ?
C37 N4 C38 C39 0.8(8) . . . . ?
C37 C32 C33 C34 -0.4(7) . . . . ?
C37 C36 C35 Br1 -179.5(4) . . . . ?
C37 C36 C35 C34 0.1(7) . . . . ?
C37 C36 C40 C39 -0.9(8) . . . . ?
C17 N2 C18 C19 1.8(8) . . . . ?
C17 C12 C13 C14 0.6(7) . . . . ?
C17 C16 C20 C19 0.2(8) . . . . ?
O4 S1 N5 S2 -2.4(6) . . . . ?
O4 S1 C42 F5 -60.5(7) . . . . ?
O4 S1 C42 F4 -178.5(6) . . . . ?
O4 S1 C42 F6 59.6(8) . . . . ?
C6 C1 C2 C3 -1.8(8) . . . . ?
C6 C5 C4 C3 -0.5(7) . . . . ?
C6 C5 C4 C7 -179.0(5) . . . . ?
C6 C5 C10 C9 179.5(5) . . . . ?
C12 N3 C11 C6 -176.6(4) . . . . ?
C12 C17 C16 C15 0.5(7) . . . . ?
C12 C17 C16 C20 -179.1(4) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
O3 S1 N5 S2 -140.8(4) . . . . ?
O3 S1 C42 F5 62.9(8) . . . . ?
O3 S1 C42 F4 -55.0(7) . . . . ?
O3 S1 C42 F6 -177.0(7) . . . . ?
C11 N3 C12 C17 177.2(4) . . . . ?
C11 N3 C12 C13 -2.5(7) . . . . ?
C11 C6 C1 O2 0.2(7) . . . . ?
C11 C6 C1 C2 -177.1(5) . . . . ?
C11 C6 C5 C4 178.3(4) . . . . ?
C11 C6 C5 C10 -0.8(7) . . . . ?
C27 N1 C32 C37 175.1(4) . . . . ?
C27 N1 C32 C33 -5.4(7) . . . . ?
C27 C26 C25 C24 -179.4(5) . . . . ?
C27 C26 C25 C28 1.3(8) . . . . ?
C27 C26 C21 O1 -2.6(8) . . . . ?
C27 C26 C21 C22 179.1(5) . . . . ?
C1 C6 C11 N3 -3.0(8) . . . . ?
C1 C6 C5 C4 -0.6(7) . . . . ?
C1 C6 C5 C10 -179.6(5) . . . . ?
N5 S1 C42 F5 176.0(6) . . . . ?
N5 S1 C42 F4 58.0(7) . . . . ?
N5 S1 C42 F6 -63.9(8) . . . . ?
N5 S2 C43 F2 -56.5(6) . . . . ?
N5 S2 C43 F3 -174.5(5) . . . . ?
N5 S2 C43 F1 63.9(7) . . . . ?
C26 C25 C24 C23 0.2(7) . . . . ?
C26 C25 C24 C31 -178.8(5) . . . . ?
C26 C25 C28 C29 178.9(5) . . . . ?
C26 C21 C22 C23 0.5(8) . . . . ?
C15 C16 C20 C19 -179.4(5) . . . . ?
C16 C17 C12 N3 179.3(4) . . . . ?
C16 C17 C12 C13 -0.9(7) . . . . ?
C16 C15 C14 C13 -0.5(8) . . . . ?
C36 C40 C39 C38 0.6(9) . . . . ?
C5 C6 C11 N3 178.2(4) . . . . ?
C5 C6 C1 O2 179.0(4) . . . . ?
C5 C6 C1 C2 1.7(7) . . . . ?
C5 C4 C3 C2 0.5(8) . . . . ?
C5 C4 C7 C8 -0.8(8) . . . . ?
C5 C10 C9 C8 -0.2(9) . . . . ?
C25 C26 C21 O1 176.5(4) . . . . ?
C25 C26 C21 C22 -1.8(7) . . . . ?
C25 C24 C23 C22 -1.5(8) . . . . ?
C25 C24 C31 C30 -0.9(9) . . . . ?
C25 C28 C29 C30 0.6(10) . . . . ?
C24 C25 C28 C29 -0.3(8) . . . . ?
C24 C31 C30 C29 1.2(10) . . . . ?
C4 C5 C10 C9 0.4(8) . . . . ?
C4 C3 C2 C1 0.7(8) . . . . ?
C21 C26 C25 C24 1.4(7) . . . . ?
C21 C26 C25 C28 -177.8(5) . . . . ?
C21 C22 C23 C24 1.2(9) . . . . ?
C3 C4 C7 C8 -179.3(5) . . . . ?
C10 C5 C4 C3 178.6(5) . . . . ?
C10 C5 C4 C7 0.1(7) . . . . ?
O6 S2 N5 S1 -162.0(4) . . . . ?
O6 S2 C43 F2 -168.6(5) . . . . ?
O6 S2 C43 F3 73.5(6) . . . . ?
O6 S2 C43 F1 -48.1(7) . . . . ?
C33 C32 C37 N4 179.8(4) . . . . ?
C33 C32 C37 C36 -0.8(7) . . . . ?
C33 C34 C35 Br1 178.3(4) . . . . ?
C33 C34 C35 C36 -1.2(8) . . . . ?
C35 C36 C40 C39 -180.0(5) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C14 C15 C16 C20 179.8(5) . . . . ?
C18 N2 C17 C12 178.1(4) . . . . ?
C18 N2 C17 C16 -2.3(7) . . . . ?
C18 C19 C20 C16 -0.8(9) . . . . ?
C28 C25 C24 C23 179.5(5) . . . . ?
C28 C25 C24 C31 0.4(8) . . . . ?
C40 C36 C35 Br1 -0.4(7) . . . . ?
C40 C36 C35 C34 179.2(5) . . . . ?
C38 N4 C37 C32 178.3(4) . . . . ?
C38 N4 C37 C36 -1.1(7) . . . . ?
C23 C24 C31 C30 -180.0(6) . . . . ?
C7 C4 C3 C2 179.0(5) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C31 C24 C23 C22 177.5(6) . . . . ?
C31 C30 C29 C28 -1.1(10) . . . . ?
C9 C8 C7 C4 1.1(9) . . . . ?
C43 S2 N5 S1 89.0(5) . . . . ?
C42 S1 N5 S2 111.8(5) . . . . ?
