#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:27:17 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/88/7248847.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_7248847
loop_
_publ_author_name
'Streit, Tim-Niclas'
'Langwald, Jan'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Malischewski, Moritz'
_publ_section_title
;
 Structural diversity of supramolecular networks formed between
 polycyanometalates and sulfur-based chalcogen bond donors
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3627
_journal_page_last               3633
_journal_paper_doi               10.1039/D4CE00454J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C6 Fe N6, 3(C13 H8 F3 S), C H2 Cl2'
_chemical_formula_sum            'C46 H26 Cl2 F9 Fe N6 S3'
_chemical_formula_weight         1056.66
_chemical_name_systematic        JL-005c
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-04-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                115.214(2)
_cell_angle_beta                 97.954(2)
_cell_angle_gamma                104.048(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2010(5)
_cell_length_b                   11.0689(11)
_cell_length_c                   11.4836(12)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    105
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.52
_cell_volume                     1094.00(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29752
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.035
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.8909.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             533
_exptl_crystal_preparation       'slow diffusion of soltions in DCM'
_exptl_crystal_recrystallization_method 'Crystallisation Details'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.469(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8365
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0316
_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)+(0.0307P)²+0.1823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                7511
_reflns_number_total             8365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00454j2.cif
_cod_data_source_block           fecn6scf3
_cod_depositor_comments
'Adding full bibliography for 7248845--7248848.cif.'
_cod_original_cell_volume        1093.99(17)
_cod_database_code               7248847
_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   0.934
_shelx_estimated_absorpt_t_min   0.934
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.53072
 0.46928
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C33(H33), C12(H12), C15(H15), C28(H28), C46(H46), C22(H22),
 C14(H14), C26(H26), C25(H25), C27(H27), C19(H19), C45(H45), C13(H13), C20(H20),
  C30(H30), C34(H34), C21(H21), C40(H40), C44(H44), C41(H41), C29(H29),
 C43(H43), C39(H39)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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 0.50677(6) 0.74196(6) 0.81301(6) 0.01375(12) Uani 1 1 d . . . . .
S3 S 0.76802(10) 0.13639(10) 0.03238(10) 0.0155(2) Uani 1 1 d . . . . .
S2 S 0.24110(10) 0.34132(10) 0.59692(10) 0.0178(2) Uani 1 1 d . . . . .
S1 S 0.55019(12) 0.67276(11) 0.45655(11) 0.0240(2) Uani 1 1 d . . . . .
Cl1 Cl 0.11761(13) 0.80196(13) 1.04996(12) 0.0369(3) Uani 1 1 d . . . . .
Cl2 Cl -0.04847(14) 0.72559(14) 0.78602(13) 0.0419(3) Uani 1 1 d . . . . .
F8 F 0.8506(3) 0.1562(3) 0.2665(3) 0.0264(6) Uani 1 1 d . . . . .
F7 F 0.9029(3) 0.3590(3) 0.2728(3) 0.0281(6) Uani 1 1 d . . . . .
F9 F 0.6891(3) 0.2464(3) 0.2493(3) 0.0364(7) Uani 1 1 d . . . . .
F5 F 0.1125(3) 0.1041(3) 0.3638(3) 0.0253(6) Uani 1 1 d . . . . .
F6 F 0.1555(3) 0.2993(3) 0.3550(3) 0.0303(7) Uani 1 1 d . . . . .
F4 F 0.3236(3) 0.2193(3) 0.3845(3) 0.0342(7) Uani 1 1 d . . . . .
F2 F 0.4722(3) 0.5080(3) 0.1917(3) 0.0348(7) Uani 1 1 d . . . . .
F3 F 0.3158(3) 0.4790(3) 0.2933(3) 0.0481(8) Uani 1 1 d . . . . .
F1 F 0.4883(4) 0.4003(3) 0.3075(3) 0.0500(8) Uani 1 1 d . . . . .
N2 N 0.4378(4) 1.0068(4) 0.9952(4) 0.0224(9) Uani 1 1 d . . . . .
N3 N 0.2454(4) 0.6387(4) 0.5762(4) 0.0231(9) Uani 1 1 d . . . . .
N4 N 0.6818(4) 0.9380(4) 0.7214(4) 0.0266(9) Uani 1 1 d . . . . .
N1 N 0.7694(4) 0.8541(4) 1.0484(4) 0.0221(9) Uani 1 1 d . . . . .
N5 N 0.3247(4) 0.5339(4) 0.8888(4) 0.0271(9) Uani 1 1 d . . . . .
C24 C 0.0631(5) 0.3043(5) 0.6029(4) 0.0181(9) Uani 1 1 d . . . . .
C5 C 0.3954(5) 0.6173(5) 0.8677(4) 0.0167(9) Uani 1 1 d . . . . .
C1 C 0.6708(4) 0.8067(4) 0.9600(5) 0.0163(9) Uani 1 1 d . . . . .
C16 C 0.6098(4) 0.8306(4) 0.3407(4) 0.0214(9) Uani 1 1 d . . . . .
C42 C 1.0264(5) 0.0926(5) 0.0342(5) 0.0208(10) Uani 1 1 d . . . . .
H42 H 0.994312 0.018176 0.052445 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7295(4) 0.7825(4) 0.3545(4) 0.0217(9) Uani 1 1 d . . . . .
C35 C 0.7507(5) 0.2769(5) 0.0015(5) 0.0199(10) Uani 1 1 d . . . . .
C33 C 0.1318(7) 0.0237(6) 0.6754(5) 0.0428(16) Uani 1 1 d . . . . .
H33 H 0.049504 -0.029820 0.680791 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3854(5) 0.8187(5) 0.3990(4) 0.0272(10) Uani 1 1 d . . . . .
H12 H 0.320211 0.787466 0.438054 0.033 Uiso 1 1 calc R U . . .
C37 C 0.9440(4) 0.1700(5) 0.0205(4) 0.0180(9) Uani 1 1 d . . . . .
C15 C 0.5856(4) 0.9130(5) 0.2820(4) 0.0245(9) Uani 1 1 d . . . . .
H15 H 0.650410 0.944386 0.242775 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1336(6) 0.1350(5) 0.6476(5) 0.0254(11) Uani 1 1 d . . . . .
C28 C -0.1179(5) 0.1471(5) 0.6329(5) 0.0329(13) Uani 1 1 d . . . . .
H28 H -0.151633 0.070569 0.647861 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5589(4) 0.5826(5) 0.6967(5) 0.0185(9) Uani 1 1 d . . . . .
C38 C 0.9848(5) 0.2829(4) -0.0069(4) 0.0208(10) Uani 1 1 d . . . . .
C2 C 0.4591(4) 0.9045(4) 0.9272(4) 0.0164(9) Uani 1 1 d . . . . .
C4 C 0.6175(5) 0.8639(5) 0.7546(4) 0.0176(9) Uani 1 1 d . . . . .
C46 C 0.6319(5) 0.3140(5) -0.0052(5) 0.0267(11) Uani 1 1 d . . . . .
H46 H 0.551308 0.266019 0.007350 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4508(5) 0.5030(5) 0.3002(5) 0.0327(11) Uani 1 1 d . . . . .
C10 C 0.8060(5) 0.2322(5) 0.2183(5) 0.0221(10) Uani 1 1 d . . . . .
N6 N 0.5838(4) 0.4870(4) 0.6234(4) 0.0301(10) Uani 1 1 d . . . . .
C22 C 0.8149(5) 0.6461(5) 0.4504(5) 0.0286(10) Uani 1 1 d . . . . .
H22 H 0.801734 0.593122 0.495276 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2051(5) 0.2326(5) 0.4119(5) 0.0231(10) Uani 1 1 d . . . . .
C14 C 0.4635(5) 0.9479(5) 0.2825(5) 0.0288(10) Uani 1 1 d . . . . .
H14 H 0.447096 1.002931 0.243216 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7148(4) 0.7002(4) 0.4196(4) 0.0237(9) Uani 1 1 d . . . . .
C11 C 0.5058(5) 0.7847(4) 0.3961(4) 0.0226(9) Uani 1 1 d . . . . .
C23 C 0.0212(5) 0.1901(5) 0.6278(5) 0.0249(11) Uani 1 1 d . . . . .
C26 C -0.1587(5) 0.3338(6) 0.5936(5) 0.0333(13) Uani 1 1 d . . . . .
H26 H -0.219686 0.381196 0.583778 0.040 Uiso 1 1 calc R U . . .
C25 C -0.0219(5) 0.3792(5) 0.5863(5) 0.0234(10) Uani 1 1 d . . . . .
H25 H 0.010614 0.455801 0.571036 0.028 Uiso 1 1 calc R U . . .
C27 C -0.2045(5) 0.2204(6) 0.6152(5) 0.0401(15) Uani 1 1 d . . . . .
H27 H -0.297001 0.191451 0.618023 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8500(4) 0.8068(5) 0.3131(5) 0.0268(10) Uani 1 1 d . . . . .
H19 H 0.862360 0.858520 0.267035 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2607(6) 0.2092(5) 0.6390(5) 0.0239(11) Uani 1 1 d . . . . .
C45 C 0.6373(6) 0.4263(6) -0.0317(5) 0.0350(13) Uani 1 1 d . . . . .
H45 H 0.559170 0.455049 -0.036419 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3659(5) 0.9023(5) 0.3405(5) 0.0291(10) Uani 1 1 d . . . . .
H13 H 0.285721 0.928158 0.340351 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8743(5) 0.3437(5) -0.0178(5) 0.0225(10) Uani 1 1 d . . . . .
C20 C 0.9526(5) 0.7521(5) 0.3421(5) 0.0315(11) Uani 1 1 d . . . . .
H20 H 1.033653 0.768060 0.314540 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3861(6) 0.1840(6) 0.6613(5) 0.0364(14) Uani 1 1 d . . . . .
H30 H 0.469296 0.237901 0.657494 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3415(5) 0.6788(4) 0.6646(4) 0.0163(9) Uani 1 1 d . . . . .
C34 C 0.2547(9) -0.0052(6) 0.6946(5) 0.053(2) Uani 1 1 d . . . . .
H34 H 0.253320 -0.080502 0.711507 0.064 Uiso 1 1 calc R U . . .
C21 C 0.9370(5) 0.6750(5) 0.4107(5) 0.0326(11) Uani 1 1 d . . . . .
H21 H 1.008342 0.642180 0.430392 0.039 Uiso 1 1 calc R U . . .
C40 C 1.2035(5) 0.2431(5) -0.0099(5) 0.0299(12) Uani 1 1 d . . . . .
H40 H 1.293092 0.267215 -0.020934 0.036 Uiso 1 1 calc R U . . .
C44 C 0.7583(6) 0.4960(5) -0.0510(5) 0.0363(13) Uani 1 1 d . . . . .
H44 H 0.760378 0.570979 -0.068609 0.044 Uiso 1 1 calc R U . . .
C41 C 1.1605(5) 0.1321(5) 0.0191(5) 0.0292(12) Uani 1 1 d . . . . .
H41 H 1.221444 0.084510 0.028322 0.035 Uiso 1 1 calc R U . . .
C47 C 0.1115(5) 0.7415(5) 0.8793(5) 0.0319(11) Uani 1 1 d . . . . .
H47A H 0.187650 0.807394 0.871709 0.038 Uiso 1 1 calc R U . . .
H47B H 0.124898 0.650042 0.842828 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3795(8) 0.0731(7) 0.6897(5) 0.0515(19) Uani 1 1 d . . . . .
H29 H 0.460380 0.051362 0.705732 0.062 Uiso 1 1 calc R U . . .
C43 C 0.8768(6) 0.4550(5) -0.0444(5) 0.0325(12) Uani 1 1 d . . . . .
H43 H 0.957270 0.502208 -0.057772 0.039 Uiso 1 1 calc R U . . .
C39 C 1.1180(5) 0.3187(5) -0.0230(5) 0.0280(11) Uani 1 1 d . . . . .
H39 H 1.149555 0.392436 -0.042302 0.034 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C5 Fe1 C1 92.31(18) . . ?
C5 Fe1 C6 88.29(18) . . ?
C5 Fe1 C2 93.55(18) . . ?
C5 Fe1 C4 178.9(2) . . ?
C5 Fe1 C3 88.25(18) . . ?
C1 Fe1 C6 92.18(18) . . ?
C1 Fe1 C2 87.59(17) . . ?
C1 Fe1 C4 88.40(18) . . ?
C1 Fe1 C3 179.3(2) . . ?
C6 Fe1 C3 88.24(18) . . ?
C2 Fe1 C6 178.2(2) . . ?
C2 Fe1 C4 87.36(18) . . ?
C2 Fe1 C3 91.98(18) . . ?
C4 Fe1 C6 90.80(19) . . ?
C4 Fe1 C3 91.06(18) . . ?
C35 S3 C37 92.2(2) . . ?
C35 S3 C10 98.0(2) . . ?
C37 S3 C10 98.6(2) . . ?
C24 S2 C9 97.2(2) . . ?
C31 S2 C24 92.0(2) . . ?
C31 S2 C9 97.0(2) . . ?
C17 S1 C8 97.3(2) . . ?
C11 S1 C8 95.9(2) . . ?
C11 S1 C17 92.0(2) . . ?
C23 C24 S2 110.7(3) . . ?
C25 C24 S2 124.7(4) . . ?
C25 C24 C23 124.6(4) . . ?
N5 C5 Fe1 174.1(4) . . ?
N1 C1 Fe1 175.4(4) . . ?
C15 C16 C18 129.4(4) . . ?
C15 C16 C11 117.2(4) . . ?
C11 C16 C18 113.4(4) . . ?
C37 C42 H42 122.0 . . ?
C37 C42 C41 116.1(5) . . ?
C41 C42 H42 122.0 . . ?
C17 C18 C16 112.4(4) . . ?
C19 C18 C16 129.5(4) . . ?
C19 C18 C17 118.1(4) . . ?
C46 C35 S3 125.2(4) . . ?
C46 C35 C36 124.2(4) . . ?
C36 C35 S3 110.7(3) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C34 C33 C32 118.6(6) . . ?
C11 C12 H12 121.8 . . ?
C11 C12 C13 116.3(4) . . ?
C13 C12 H12 121.8 . . ?
C42 C37 S3 124.0(4) . . ?
C42 C37 C38 125.3(4) . . ?
C38 C37 S3 110.7(3) . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C33 C32 C23 129.6(5) . . ?
C33 C32 C31 117.4(5) . . ?
C31 C32 C23 113.0(4) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C23 118.9(5) . . ?
N6 C6 Fe1 176.7(4) . . ?
C37 C38 C36 113.1(4) . . ?
C39 C38 C37 117.4(4) . . ?
C39 C38 C36 129.5(4) . . ?
N2 C2 Fe1 175.9(4) . . ?
N4 C4 Fe1 178.6(4) . . ?
C35 C46 H46 121.4 . . ?
C35 C46 C45 117.1(5) . . ?
C45 C46 H46 121.4 . . ?
F2 C8 S1 112.8(3) . . ?
F2 C8 F3 108.8(4) . . ?
F3 C8 S1 107.1(3) . . ?
F1 C8 S1 108.9(4) . . ?
F1 C8 F2 109.2(4) . . ?
F1 C8 F3 110.0(4) . . ?
F8 C10 S3 108.5(3) . . ?
F8 C10 F7 108.8(4) . . ?
F7 C10 S3 112.3(3) . . ?
F9 C10 S3 108.7(3) . . ?
F9 C10 F8 109.5(4) . . ?
F9 C10 F7 109.1(4) . . ?
C17 C22 H22 121.8 . . ?
C17 C22 C21 116.5(4) . . ?
C21 C22 H22 121.8 . . ?
F5 C9 S2 112.6(3) . . ?
F6 C9 S2 107.9(3) . . ?
F6 C9 F5 108.8(4) . . ?
F6 C9 F4 110.4(4) . . ?
F4 C9 S2 108.6(3) . . ?
F4 C9 F5 108.3(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C18 C17 S1 111.4(3) . . ?
C22 C17 S1 124.1(3) . . ?
C22 C17 C18 124.4(4) . . ?
C16 C11 S1 110.5(3) . . ?
C12 C11 S1 124.8(3) . . ?
C12 C11 C16 124.7(4) . . ?
C24 C23 C32 113.2(4) . . ?
C24 C23 C28 117.1(5) . . ?
C28 C23 C32 129.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.8(5) . . ?
C24 C25 C26 116.3(5) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C28 C27 H27 118.9 . . ?
C26 C27 C28 122.3(5) . . ?
C26 C27 H27 118.9 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
C32 C31 S2 111.0(4) . . ?
C30 C31 S2 124.3(4) . . ?
C30 C31 C32 124.8(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C35 C36 C38 113.3(4) . . ?
C43 C36 C35 117.6(5) . . ?
C43 C36 C38 129.1(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(4) . . ?
C21 C20 H20 119.0 . . ?
C31 C30 H30 122.2 . . ?
C29 C30 C31 115.7(6) . . ?
C29 C30 H30 122.2 . . ?
N3 C3 Fe1 178.3(4) . . ?
C33 C34 H34 118.7 . . ?
C33 C34 C29 122.5(5) . . ?
C29 C34 H34 118.7 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(5) . . ?
C45 C44 H44 119.6 . . ?
C45 C44 C43 120.8(5) . . ?
C43 C44 H44 119.6 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
Cl1 C47 H47A 109.3 . . ?
Cl1 C47 H47B 109.3 . . ?
Cl2 C47 Cl1 111.8(2) . . ?
Cl2 C47 H47A 109.3 . . ?
Cl2 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C30 C29 H29 119.5 . . ?
C34 C29 C30 120.9(6) . . ?
C34 C29 H29 119.5 . . ?
C36 C43 C44 119.7(5) . . ?
C36 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(5) . . ?
C40 C39 H39 120.6 . . ?
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 C5 1.940(4) . ?
Fe1 C1 1.941(5) . ?
Fe1 C6 1.955(4) . ?
Fe1 C2 1.946(4) . ?
Fe1 C4 1.946(5) . ?
Fe1 C3 1.962(5) . ?
S3 C35 1.778(5) . ?
S3 C37 1.780(4) . ?
S3 C10 1.865(5) . ?
S2 C24 1.780(4) . ?
S2 C9 1.867(5) . ?
S2 C31 1.769(5) . ?
S1 C8 1.865(5) . ?
S1 C17 1.776(4) . ?
S1 C11 1.773(4) . ?
Cl1 C47 1.767(5) . ?
Cl2 C47 1.748(5) . ?
F8 C10 1.317(5) . ?
F7 C10 1.321(5) . ?
F9 C10 1.316(5) . ?
F5 C9 1.325(5) . ?
F6 C9 1.315(5) . ?
F4 C9 1.317(5) . ?
F2 C8 1.316(5) . ?
F3 C8 1.322(6) . ?
F1 C8 1.315(6) . ?
N2 C2 1.162(5) . ?
N3 C3 1.149(5) . ?
N4 C4 1.149(6) . ?
N1 C1 1.151(5) . ?
N5 C5 1.160(6) . ?
C24 C23 1.393(6) . ?
C24 C25 1.384(6) . ?
C16 C18 1.461(6) . ?
C16 C15 1.391(6) . ?
C16 C11 1.409(6) . ?
C42 H42 0.9300 . ?
C42 C37 1.376(6) . ?
C42 C41 1.390(7) . ?
C18 C17 1.398(6) . ?
C18 C19 1.385(6) . ?
C35 C46 1.373(6) . ?
C35 C36 1.396(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.394(7) . ?
C33 C34 1.379(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(6) . ?
C12 C13 1.389(6) . ?
C37 C38 1.397(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(6) . ?
C32 C23 1.458(7) . ?
C32 C31 1.398(7) . ?
C28 H28 0.9300 . ?
C28 C23 1.401(7) . ?
C28 C27 1.385(8) . ?
C6 N6 1.150(6) . ?
C38 C36 1.463(6) . ?
C38 C39 1.382(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.391(7) . ?
C22 H22 0.9300 . ?
C22 C17 1.380(6) . ?
C22 C21 1.397(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.384(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(7) . ?
C26 C27 1.366(8) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.399(6) . ?
C31 C30 1.387(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.389(8) . ?
C13 H13 0.9300 . ?
C36 C43 1.386(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(8) . ?
C34 H34 0.9300 . ?
C34 C29 1.379(10) . ?
C21 H21 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.393(7) . ?
C40 C39 1.381(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.394(7) . ?
C41 H41 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C29 H29 0.9300 . ?
C43 H43 0.9300 . ?
C39 H39 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
S3 C35 C46 C45 -179.4(4) . . . . ?
S3 C35 C36 C38 -0.4(5) . . . . ?
S3 C35 C36 C43 179.4(4) . . . . ?
S3 C37 C38 C36 0.3(5) . . . . ?
S3 C37 C38 C39 -178.1(3) . . . . ?
S2 C24 C23 C32 2.3(5) . . . . ?
S2 C24 C23 C28 -178.9(4) . . . . ?
S2 C24 C25 C26 179.7(3) . . . . ?
S2 C31 C30 C29 -178.3(4) . . . . ?
C24 S2 C9 F5 -47.1(4) . . . . ?
C24 S2 C9 F6 73.1(3) . . . . ?
C24 S2 C9 F4 -167.1(3) . . . . ?
C24 S2 C31 C32 3.9(4) . . . . ?
C24 S2 C31 C30 -175.6(5) . . . . ?
C16 C18 C17 S1 3.2(4) . . . . ?
C16 C18 C17 C22 -177.3(4) . . . . ?
C16 C18 C19 C20 178.0(4) . . . . ?
C16 C15 C14 C13 0.1(7) . . . . ?
C42 C37 C38 C36 179.1(4) . . . . ?
C42 C37 C38 C39 0.8(7) . . . . ?
C18 C16 C15 C14 -178.9(4) . . . . ?
C18 C16 C11 S1 -3.5(5) . . . . ?
C18 C16 C11 C12 178.2(4) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C35 S3 C37 C42 -179.3(4) . . . . ?
C35 S3 C37 C38 -0.5(4) . . . . ?
C35 S3 C10 F8 -167.6(3) . . . . ?
C35 S3 C10 F7 -47.4(4) . . . . ?
C35 S3 C10 F9 73.4(3) . . . . ?
C35 C46 C45 C44 0.4(7) . . . . ?
C35 C36 C43 C44 0.0(7) . . . . ?
C33 C32 C23 C24 179.4(5) . . . . ?
C33 C32 C23 C28 0.8(9) . . . . ?
C33 C32 C31 S2 177.7(4) . . . . ?
C33 C32 C31 C30 -2.7(8) . . . . ?
C33 C34 C29 C30 -1.7(9) . . . . ?
C37 S3 C35 C46 179.4(4) . . . . ?
C37 S3 C35 C36 0.5(4) . . . . ?
C37 S3 C10 F8 -74.2(3) . . . . ?
C37 S3 C10 F7 46.1(4) . . . . ?
C37 S3 C10 F9 166.9(3) . . . . ?
C37 C42 C41 C40 -0.8(7) . . . . ?
C37 C38 C36 C35 0.1(6) . . . . ?
C37 C38 C36 C43 -179.7(5) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C15 C16 C18 C17 -179.7(4) . . . . ?
C15 C16 C18 C19 0.3(8) . . . . ?
C15 C16 C11 S1 176.4(3) . . . . ?
C15 C16 C11 C12 -1.8(7) . . . . ?
C15 C14 C13 C12 -0.7(7) . . . . ?
C32 C33 C34 C29 1.2(8) . . . . ?
C32 C31 C30 C29 2.2(8) . . . . ?
C38 C36 C43 C44 179.7(5) . . . . ?
C46 C35 C36 C38 -179.3(4) . . . . ?
C46 C35 C36 C43 0.5(7) . . . . ?
C46 C45 C44 C43 0.0(8) . . . . ?
C8 S1 C17 C18 91.8(3) . . . . ?
C8 S1 C17 C22 -87.7(4) . . . . ?
C8 S1 C11 C16 -93.0(3) . . . . ?
C8 S1 C11 C12 85.2(4) . . . . ?
C10 S3 C35 C46 -81.6(4) . . . . ?
C10 S3 C35 C36 99.5(4) . . . . ?
C10 S3 C37 C42 82.3(4) . . . . ?
C10 S3 C37 C38 -98.9(3) . . . . ?
C9 S2 C24 C23 93.8(4) . . . . ?
C9 S2 C24 C25 -86.7(4) . . . . ?
C9 S2 C31 C32 -93.6(4) . . . . ?
C9 S2 C31 C30 86.9(5) . . . . ?
C17 S1 C8 F2 -46.8(4) . . . . ?
C17 S1 C8 F3 -166.4(3) . . . . ?
C17 S1 C8 F1 74.6(3) . . . . ?
C17 S1 C11 C16 4.5(3) . . . . ?
C17 S1 C11 C12 -177.3(4) . . . . ?
C17 C18 C19 C20 -2.0(6) . . . . ?
C17 C22 C21 C20 -1.0(7) . . . . ?
C11 S1 C8 F2 46.0(4) . . . . ?
C11 S1 C8 F3 -73.6(3) . . . . ?
C11 S1 C8 F1 167.5(3) . . . . ?
C11 S1 C17 C18 -4.4(3) . . . . ?
C11 S1 C17 C22 176.0(4) . . . . ?
C11 C16 C18 C17 0.3(5) . . . . ?
C11 C16 C18 C19 -179.8(4) . . . . ?
C11 C16 C15 C14 1.1(6) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C23 C32 C31 S2 -3.3(5) . . . . ?
C23 C32 C31 C30 176.2(5) . . . . ?
C23 C28 C27 C26 -0.4(8) . . . . ?
C25 C24 C23 C32 -177.2(4) . . . . ?
C25 C24 C23 C28 1.6(7) . . . . ?
C25 C26 C27 C28 1.1(8) . . . . ?
C27 C28 C23 C24 -0.9(7) . . . . ?
C27 C28 C23 C32 177.6(5) . . . . ?
C27 C26 C25 C24 -0.5(7) . . . . ?
C19 C18 C17 S1 -176.8(3) . . . . ?
C19 C18 C17 C22 2.8(6) . . . . ?
C19 C20 C21 C22 1.7(7) . . . . ?
C31 S2 C24 C23 -3.6(4) . . . . ?
C31 S2 C24 C25 175.9(4) . . . . ?
C31 S2 C9 F5 45.8(4) . . . . ?
C31 S2 C9 F6 166.0(3) . . . . ?
C31 S2 C9 F4 -74.2(4) . . . . ?
C31 C32 C23 C24 0.7(6) . . . . ?
C31 C32 C23 C28 -178.0(5) . . . . ?
C31 C30 C29 C34 0.1(8) . . . . ?
C45 C44 C43 C36 -0.2(8) . . . . ?
C13 C12 C11 S1 -176.8(3) . . . . ?
C13 C12 C11 C16 1.2(7) . . . . ?
C36 C35 C46 C45 -0.7(7) . . . . ?
C36 C38 C39 C40 -178.8(4) . . . . ?
C34 C33 C32 C23 -177.7(5) . . . . ?
C34 C33 C32 C31 1.0(7) . . . . ?
C21 C22 C17 S1 178.3(3) . . . . ?
C21 C22 C17 C18 -1.2(7) . . . . ?
C41 C42 C37 S3 178.7(3) . . . . ?
C41 C42 C37 C38 0.0(7) . . . . ?
C41 C40 C39 C38 -0.1(7) . . . . ?
C39 C38 C36 C35 178.2(5) . . . . ?
C39 C38 C36 C43 -1.6(8) . . . . ?
C39 C40 C41 C42 0.9(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53072
2 0.46928
