#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:32:34 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716212.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_7716212
loop_
_publ_author_name
'Jo, Minyoung'
'Amanyazova, Botagoz'
'Yergeshbayeva, Sandugash'
'Gakiya-Teruya, Miguel'
'Üngör, Ökten'
'Lopez Rivera, Paola'
'Jen, Natalie'
'Lukyanenko, Evgeny'
'Kurkin, Alexander V.'
'Erkasov, Rakhmetulla'
'Meisel, Mark W.'
'Hauser, Andreas'
'Chakraborty, Pradip'
'Shatruk, Michael'
_publ_section_title
;
 Light-induced spin-state switching in Fe(II) spin-crossover complexes
 with thiazole-based chelating ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10511
_journal_page_last               10520
_journal_paper_doi               10.1039/d4dt00308j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H12 Fe N6 S6, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C19 H16 Cl2 Fe N6 O9 S6'
_chemical_formula_weight         791.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-01-13 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7514(2)
_cell_length_b                   22.6547(3)
_cell_length_c                   13.1878(2)
_cell_measurement_reflns_used    37026
_cell_measurement_temperature    230.00(10)
_cell_measurement_theta_max      33.6440
_cell_measurement_theta_min      3.4060
_cell_volume                     2913.25(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      230.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  35.00   0.50    5.24    --   15.60 -81.00-108.00  108
  2  ω    -43.00  21.00   0.50    5.24    --  -15.91  81.00  13.00  128
  3  ω    -42.00  12.00   0.50    5.24    --  -15.91 -81.00-108.00  108
  4  ω     65.00  90.00   0.50    5.24    --   15.60 178.00-150.00   50
  5  ω      0.00  59.00   0.50    5.24    --   15.60  57.00   0.00  118
  6  ω    -10.00  17.00   0.50    5.24    --   15.60  77.00 -60.00   54
  7  ω    -23.00  42.00   0.50    5.24    --   15.60 -77.00 150.00  130
  8  ω      2.00  57.00   0.50    5.24    --   15.60  57.00  90.00  110
  9  ω    -10.00  21.00   0.50    5.24    --   15.60  77.00-150.00   62
 10  ω    -60.00  -6.00   0.50    5.24    --   15.60 -37.00 150.00  108
 11  ω      2.00  35.00   0.50    5.24    --   15.60 -37.00 150.00   66
 12  ω    -57.00  30.00   0.50    5.24    --   15.60 -57.00  60.00  174
 13  ω     49.00  80.00   0.50    5.24    --   15.60 178.00-120.00   62
 14  ω    -25.00   0.00   0.50    5.24    --  -15.91 -77.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0395812000
_diffrn_orient_matrix_UB_12      0.0182039000
_diffrn_orient_matrix_UB_13      0.0322649000
_diffrn_orient_matrix_UB_21      -0.0557403000
_diffrn_orient_matrix_UB_22      -0.0199777000
_diffrn_orient_matrix_UB_23      -0.0044714000
_diffrn_orient_matrix_UB_31      0.0248587000
_diffrn_orient_matrix_UB_32      -0.0158179000
_diffrn_orient_matrix_UB_33      0.0427855000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53446
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         3.412
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'slow evaporation of methanol solution'
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0289
_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)+(0.0384P)²+1.4537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6577
_reflns_number_total             7508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00308j2.cif
_cod_data_source_block           str2-230K
_cod_depositor_comments
'Adding full bibliography for 7716207--7716213.cif.'
_cod_database_code               7716212
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         FeC19H12S6N6Cl2O8
_chemical_oxdiff_usercomment     230K
_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   0.783
_shelx_estimated_absorpt_t_min   0.620
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1M-O1M
 1.43 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18)
3.b Tetrahedral OH refined with riding coordinates:
 O1M(H1M)
3.c Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.734
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.48852(2) 0.38755(2) 0.75916(2) 0.02718(6) Uani 1 1 d . . . . .
S1 S 0.36314(4) 0.43816(2) 0.43647(3) 0.03436(10) Uani 1 1 d . . . . .
S2 S 0.71514(5) 0.40145(2) 0.45974(3) 0.03863(10) Uani 1 1 d . . . . .
S3 S 0.77434(5) 0.46815(2) 0.99744(4) 0.04032(11) Uani 1 1 d . . . . .
S4 S 0.56850(5) 0.57573(2) 0.87485(4) 0.03817(10) Uani 1 1 d . . . . .
S5 S 0.20912(6) 0.26402(2) 0.93266(4) 0.04989(13) Uani 1 1 d . . . . .
S6 S 0.45858(5) 0.18723(2) 0.79900(4) 0.04233(11) Uani 1 1 d . . . . .
N1 N 0.37111(14) 0.40402(6) 0.62138(10) 0.0292(3) Uani 1 1 d . . . . .
N2 N 0.64647(14) 0.39808(6) 0.64584(10) 0.0295(3) Uani 1 1 d . . . . .
N3 N 0.63192(15) 0.40110(6) 0.88243(11) 0.0321(3) Uani 1 1 d . . . . .
N4 N 0.46924(14) 0.48213(6) 0.79447(10) 0.0299(3) Uani 1 1 d . . . . .
N5 N 0.32297(15) 0.35143(6) 0.84482(11) 0.0318(3) Uani 1 1 d . . . . .
N6 N 0.53082(15) 0.29245(6) 0.75473(10) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.44937(16) 0.41400(7) 0.54199(12) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.21254(18) 0.43473(9) 0.50196(14) 0.0378(4) Uani 1 1 d . . . . .
H2 H 0.1260 0.4447 0.4751 0.045 Uiso 1 1 calc R U . . .
C3 C 0.23568(17) 0.41558(8) 0.59795(14) 0.0353(4) Uani 1 1 d . . . . .
H3 H 0.1648 0.4106 0.6450 0.042 Uiso 1 1 calc R U . . .
C4 C 0.59605(16) 0.40537(7) 0.55367(12) 0.0273(3) Uani 1 1 d . . . . .
C5 C 0.83969(19) 0.38853(9) 0.54886(16) 0.0410(4) Uani 1 1 d . . . . .
H5 H 0.9328 0.3823 0.5345 0.049 Uiso 1 1 calc R U . . .
C6 C 0.78573(18) 0.38847(8) 0.64273(15) 0.0370(4) Uani 1 1 d . . . . .
H6 H 0.8392 0.3823 0.7015 0.044 Uiso 1 1 calc R U . . .
C7 C 0.65308(17) 0.45716(7) 0.90536(12) 0.0299(3) Uani 1 1 d . . . . .
C8 C 0.7944(2) 0.39339(9) 1.00835(15) 0.0443(4) Uani 1 1 d . . . . .
H8 H 0.8544 0.3747 1.0544 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7120(2) 0.36489(9) 0.94169(14) 0.0413(4) Uani 1 1 d . . . . .
H9 H 0.7096 0.3235 0.9363 0.050 Uiso 1 1 calc R U . . .
C10 C 0.56624(17) 0.50095(7) 0.85676(12) 0.0290(3) Uani 1 1 d . . . . .
C11 C 0.4298(2) 0.58224(8) 0.79530(14) 0.0381(4) Uani 1 1 d . . . . .
H11 H 0.3865 0.6180 0.7784 0.046 Uiso 1 1 calc R U . . .
C12 C 0.39117(19) 0.52858(8) 0.76000(13) 0.0349(4) Uani 1 1 d . . . . .
H12 H 0.3165 0.5235 0.7152 0.042 Uiso 1 1 calc R U . . .
C13 C 0.33127(17) 0.29370(8) 0.85673(12) 0.0316(3) Uani 1 1 d . . . . .
C14 C 0.1414(2) 0.33256(10) 0.94952(17) 0.0502(5) Uani 1 1 d . . . . .
H14 H 0.0644 0.3409 0.9894 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2136(2) 0.37339(9) 0.89782(15) 0.0407(4) Uani 1 1 d . . . . .
H15 H 0.1907 0.4137 0.8981 0.049 Uiso 1 1 calc R U . . .
C16 C 0.43870(17) 0.26183(7) 0.80500(12) 0.0300(3) Uani 1 1 d . . . . .
C17 C 0.6011(2) 0.19703(9) 0.72654(15) 0.0433(4) Uani 1 1 d . . . . .
H17 H 0.6560 0.1663 0.7015 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6240(2) 0.25494(9) 0.71020(15) 0.0412(4) Uani 1 1 d . . . . .
H18 H 0.6978 0.2687 0.6714 0.049 Uiso 1 1 calc R U . . .
Cl2 Cl 0.43726(5) 0.75359(2) 0.86860(4) 0.04116(10) Uani 1 1 d . . . . .
O5 O 0.4616(2) 0.80259(8) 0.80277(14) 0.0655(5) Uani 1 1 d . . . . .
O6 O 0.31030(18) 0.72535(9) 0.84224(15) 0.0713(5) Uani 1 1 d . . . . .
O7 O 0.5456(2) 0.71155(9) 0.85888(19) 0.0824(6) Uani 1 1 d . . . . .
O8 O 0.4327(2) 0.77381(9) 0.97093(13) 0.0768(6) Uani 1 1 d . . . . .
Cl1 Cl 0.02748(4) 0.47575(2) 0.24463(3) 0.03534(9) Uani 1 1 d . . . . .
O1 O -0.0186(2) 0.53229(7) 0.21212(15) 0.0669(5) Uani 1 1 d . . . . .
O2 O 0.16874(15) 0.47857(9) 0.27032(13) 0.0664(5) Uani 1 1 d . . . . .
O3 O -0.04612(17) 0.45745(10) 0.33255(15) 0.0759(6) Uani 1 1 d . . . . .
O4 O 0.0083(3) 0.43507(9) 0.16458(17) 0.1059(9) Uani 1 1 d . . . . .
O1M O -0.0839(2) 0.23528(12) 1.00925(15) 0.0859(7) Uani 1 1 d D . . . .
H1M H 0.0006 0.2394 1.0113 0.129 Uiso 1 1 calc R U . . .
C1M C -0.1251(3) 0.22148(11) 0.9105(2) 0.0650(6) Uani 1 1 d D . . . .
H1MA H -0.1215 0.2567 0.8688 0.098 Uiso 1 1 calc R U . . .
H1MB H -0.2182 0.2064 0.9111 0.098 Uiso 1 1 calc R U . . .
H1MC H -0.0643 0.1918 0.8830 0.098 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'
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'
O O 0.0106 0.0060 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 3 8 0.2204
-12 -1 -9 0.2197
1 -20 14 0.1052
-8 -21 8 0.1157
1 21 -14 0.1225
9 21 -8 0.1250
6 9 16 0.2219
-6 1 -17 0.1779
3 -23 12 0.1107
-2 -31 -1 0.0978
2 32 0 0.1131
-1 28 -8 0.1144
3 -27 -9 0.0806
-1 -9 -18 0.1267
-4 30 2 0.1072
-9 19 9 0.1172
6 -10 -16 0.1112
9 -23 1 0.1278
11 12 -9 0.1065
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
N1 Fe1 N4 87.96(5) . . ?
N1 Fe1 N6 104.13(5) . . ?
N2 Fe1 N1 77.10(5) . . ?
N2 Fe1 N4 95.81(5) . . ?
N2 Fe1 N6 87.41(5) . . ?
N3 Fe1 N1 160.01(6) . . ?
N3 Fe1 N2 92.53(5) . . ?
N3 Fe1 N4 75.99(5) . . ?
N3 Fe1 N6 92.25(5) . . ?
N5 Fe1 N1 96.48(5) . . ?
N5 Fe1 N2 161.63(5) . . ?
N5 Fe1 N3 98.25(6) . . ?
N5 Fe1 N4 101.19(5) . . ?
N5 Fe1 N6 77.39(5) . . ?
N6 Fe1 N4 167.90(5) . . ?
C1 S1 C2 89.57(8) . . ?
C5 S2 C4 89.64(9) . . ?
C7 S3 C8 89.61(9) . . ?
C11 S4 C10 89.47(9) . . ?
C13 S5 C14 89.48(10) . . ?
C16 S6 C17 89.46(9) . . ?
C1 N1 Fe1 112.88(11) . . ?
C1 N1 C3 110.44(14) . . ?
C3 N1 Fe1 135.79(11) . . ?
C4 N2 Fe1 112.85(11) . . ?
C4 N2 C6 110.62(14) . . ?
C6 N2 Fe1 135.25(12) . . ?
C7 N3 Fe1 114.09(11) . . ?
C7 N3 C9 110.96(15) . . ?
C9 N3 Fe1 134.90(13) . . ?
C10 N4 Fe1 112.62(11) . . ?
C10 N4 C12 110.53(14) . . ?
C12 N4 Fe1 136.37(12) . . ?
C13 N5 Fe1 113.32(11) . . ?
C13 N5 C15 110.20(15) . . ?
C15 N5 Fe1 136.28(13) . . ?
C16 N6 Fe1 111.96(11) . . ?
C16 N6 C18 110.15(15) . . ?
C18 N6 Fe1 137.81(13) . . ?
N1 C1 S1 114.63(12) . . ?
N1 C1 C4 117.99(14) . . ?
C4 C1 S1 127.35(12) . . ?
S1 C2 H2 124.8 . . ?
C3 C2 S1 110.46(13) . . ?
C3 C2 H2 124.8 . . ?
N1 C3 H3 122.5 . . ?
C2 C3 N1 114.90(15) . . ?
C2 C3 H3 122.5 . . ?
N2 C4 S2 114.35(12) . . ?
N2 C4 C1 118.29(14) . . ?
C1 C4 S2 127.34(12) . . ?
S2 C5 H5 124.7 . . ?
C6 C5 S2 110.52(14) . . ?
C6 C5 H5 124.7 . . ?
N2 C6 H6 122.6 . . ?
C5 C6 N2 114.86(16) . . ?
C5 C6 H6 122.6 . . ?
N3 C7 S3 114.15(13) . . ?
N3 C7 C10 117.85(15) . . ?
C10 C7 S3 127.82(13) . . ?
S3 C8 H8 124.7 . . ?
C9 C8 S3 110.61(14) . . ?
C9 C8 H8 124.7 . . ?
N3 C9 H9 122.7 . . ?
C8 C9 N3 114.64(18) . . ?
C8 C9 H9 122.7 . . ?
N4 C10 S4 114.55(12) . . ?
N4 C10 C7 117.84(15) . . ?
C7 C10 S4 127.53(13) . . ?
S4 C11 H11 124.8 . . ?
C12 C11 S4 110.46(14) . . ?
C12 C11 H11 124.8 . . ?
N4 C12 H12 122.5 . . ?
C11 C12 N4 114.99(17) . . ?
C11 C12 H12 122.5 . . ?
N5 C13 S5 114.78(13) . . ?
N5 C13 C16 118.80(15) . . ?
C16 C13 S5 126.41(13) . . ?
S5 C14 H14 124.6 . . ?
C15 C14 S5 110.75(15) . . ?
C15 C14 H14 124.6 . . ?
N5 C15 H15 122.6 . . ?
C14 C15 N5 114.79(17) . . ?
C14 C15 H15 122.6 . . ?
N6 C16 S6 114.86(12) . . ?
N6 C16 C13 118.27(15) . . ?
C13 C16 S6 126.85(13) . . ?
S6 C17 H17 124.7 . . ?
C18 C17 S6 110.64(14) . . ?
C18 C17 H17 124.7 . . ?
N6 C18 H18 122.6 . . ?
C17 C18 N6 114.88(17) . . ?
C17 C18 H18 122.6 . . ?
O5 Cl2 O6 110.30(11) . . ?
O7 Cl2 O5 109.62(13) . . ?
O7 Cl2 O6 108.57(13) . . ?
O8 Cl2 O5 109.38(12) . . ?
O8 Cl2 O6 109.76(13) . . ?
O8 Cl2 O7 109.19(15) . . ?
O1 Cl1 O3 110.24(12) . . ?
O2 Cl1 O1 109.58(12) . . ?
O2 Cl1 O3 108.25(10) . . ?
O4 Cl1 O1 108.85(13) . . ?
O4 Cl1 O2 109.25(16) . . ?
O4 Cl1 O3 110.65(16) . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
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
Fe1 N1 2.1709(14) . ?
Fe1 N2 2.1694(14) . ?
Fe1 N3 2.1562(15) . ?
Fe1 N4 2.2011(14) . ?
Fe1 N5 2.1415(15) . ?
Fe1 N6 2.1944(14) . ?
S1 C1 1.7091(16) . ?
S1 C2 1.7126(18) . ?
S2 C4 1.7082(16) . ?
S2 C5 1.707(2) . ?
S3 C7 1.7051(17) . ?
S3 C8 1.711(2) . ?
S4 C10 1.7109(17) . ?
S4 C11 1.710(2) . ?
S5 C13 1.7018(17) . ?
S5 C14 1.703(2) . ?
S6 C16 1.7030(17) . ?
S6 C17 1.709(2) . ?
N1 C1 1.321(2) . ?
N1 C3 1.379(2) . ?
N2 C4 1.317(2) . ?
N2 C6 1.376(2) . ?
N3 C7 1.321(2) . ?
N3 C9 1.372(2) . ?
N4 C10 1.318(2) . ?
N4 C12 1.374(2) . ?
N5 C13 1.320(2) . ?
N5 C15 1.374(2) . ?
N6 C16 1.319(2) . ?
N6 C18 1.379(2) . ?
C1 C4 1.450(2) . ?
C2 H2 0.9400 . ?
C2 C3 1.355(3) . ?
C3 H3 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.350(3) . ?
C6 H6 0.9400 . ?
C7 C10 1.450(2) . ?
C8 H8 0.9400 . ?
C8 C9 1.350(3) . ?
C9 H9 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.354(3) . ?
C12 H12 0.9400 . ?
C13 C16 1.448(2) . ?
C14 H14 0.9400 . ?
C14 C15 1.351(3) . ?
C15 H15 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.348(3) . ?
C18 H18 0.9400 . ?
Cl2 O5 1.4304(17) . ?
Cl2 O6 1.4334(17) . ?
Cl2 O7 1.4292(19) . ?
Cl2 O8 1.4263(18) . ?
Cl1 O1 1.4221(15) . ?
Cl1 O2 1.4169(16) . ?
Cl1 O3 1.4308(16) . ?
Cl1 O4 1.4125(19) . ?
O1M H1M 0.8300 . ?
O1M C1M 1.394(3) . ?
C1M H1MA 0.9700 . ?
C1M H1MB 0.9700 . ?
C1M H1MC 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
Fe1 N1 C1 S1 -170.53(7) . . . . ?
Fe1 N1 C1 C4 7.67(18) . . . . ?
Fe1 N1 C3 C2 167.34(13) . . . . ?
Fe1 N2 C4 S2 -169.57(7) . . . . ?
Fe1 N2 C4 C1 8.81(18) . . . . ?
Fe1 N2 C6 C5 165.67(14) . . . . ?
Fe1 N3 C7 S3 -176.12(7) . . . . ?
Fe1 N3 C7 C10 8.37(19) . . . . ?
Fe1 N3 C9 C8 176.45(14) . . . . ?
Fe1 N4 C10 S4 172.56(7) . . . . ?
Fe1 N4 C10 C7 -10.38(18) . . . . ?
Fe1 N4 C12 C11 -170.57(13) . . . . ?
Fe1 N5 C13 S5 175.11(8) . . . . ?
Fe1 N5 C13 C16 -5.6(2) . . . . ?
Fe1 N5 C15 C14 -173.69(15) . . . . ?
Fe1 N6 C16 S6 176.34(8) . . . . ?
Fe1 N6 C16 C13 -2.28(19) . . . . ?
Fe1 N6 C18 C17 -176.01(14) . . . . ?
S1 C1 C4 S2 -15.4(2) . . . . ?
S1 C1 C4 N2 166.41(12) . . . . ?
S1 C2 C3 N1 0.6(2) . . . . ?
S2 C5 C6 N2 0.4(2) . . . . ?
S3 C7 C10 S4 3.4(2) . . . . ?
S3 C7 C10 N4 -173.21(12) . . . . ?
S3 C8 C9 N3 -0.6(2) . . . . ?
S4 C11 C12 N4 -0.1(2) . . . . ?
S5 C13 C16 S6 6.3(2) . . . . ?
S5 C13 C16 N6 -175.31(13) . . . . ?
S5 C14 C15 N5 -0.3(2) . . . . ?
S6 C17 C18 N6 0.4(2) . . . . ?
N1 C1 C4 S2 166.62(12) . . . . ?
N1 C1 C4 N2 -11.5(2) . . . . ?
N3 C7 C10 S4 178.23(13) . . . . ?
N3 C7 C10 N4 1.6(2) . . . . ?
N5 C13 C16 S6 -172.94(13) . . . . ?
N5 C13 C16 N6 5.5(2) . . . . ?
C1 S1 C2 C3 -0.30(15) . . . . ?
C1 N1 C3 C2 -0.7(2) . . . . ?
C2 S1 C1 N1 -0.08(13) . . . . ?
C2 S1 C1 C4 -178.07(15) . . . . ?
C3 N1 C1 S1 0.43(18) . . . . ?
C3 N1 C1 C4 178.62(14) . . . . ?
C4 S2 C5 C6 -0.58(15) . . . . ?
C4 N2 C6 C5 0.0(2) . . . . ?
C5 S2 C4 N2 0.62(13) . . . . ?
C5 S2 C4 C1 -177.58(15) . . . . ?
C6 N2 C4 S2 -0.48(18) . . . . ?
C6 N2 C4 C1 177.90(14) . . . . ?
C7 S3 C8 C9 1.23(16) . . . . ?
C7 N3 C9 C8 -0.7(2) . . . . ?
C8 S3 C7 N3 -1.69(14) . . . . ?
C8 S3 C7 C10 173.28(16) . . . . ?
C9 N3 C7 S3 1.66(19) . . . . ?
C9 N3 C7 C10 -173.85(15) . . . . ?
C10 S4 C11 C12 -0.32(14) . . . . ?
C10 N4 C12 C11 0.6(2) . . . . ?
C11 S4 C10 N4 0.70(13) . . . . ?
C11 S4 C10 C7 -176.04(15) . . . . ?
C12 N4 C10 S4 -0.85(18) . . . . ?
C12 N4 C10 C7 176.21(14) . . . . ?
C13 S5 C14 C15 -0.03(18) . . . . ?
C13 N5 C15 C14 0.5(2) . . . . ?
C14 S5 C13 N5 0.33(15) . . . . ?
C14 S5 C13 C16 -178.89(17) . . . . ?
C15 N5 C13 S5 -0.53(19) . . . . ?
C15 N5 C13 C16 178.76(15) . . . . ?
C16 S6 C17 C18 -0.82(16) . . . . ?
C16 N6 C18 C17 0.4(2) . . . . ?
C17 S6 C16 N6 1.11(14) . . . . ?
C17 S6 C16 C13 179.59(16) . . . . ?
C18 N6 C16 S6 -1.06(19) . . . . ?
C18 N6 C16 C13 -179.68(15) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.3840 2.8971 7.7436 -0.1876 -0.7828 0.5933
-12.0731 -1.1274 -8.7212 0.1760 0.7345 -0.6554
0.8167 -19.9888 14.4493 0.0700 0.2892 0.9547
-8.2661 -21.3480 8.2412 0.2045 0.8504 0.4848
0.7483 21.0540 -13.9537 -0.0966 -0.3999 -0.9114
8.5019 21.1822 -7.9411 -0.2071 -0.8616 -0.4635
6.3452 8.9247 15.5792 0.4140 -0.6016 0.6831
-6.1621 0.5302 -16.5446 -0.2803 0.4069 -0.8694
3.1567 -23.2013 12.0026 -0.1600 0.2339 0.9590
-2.1937 -31.4726 -1.0196 -0.5190 0.7556 0.3997
1.6578 31.6913 -0.4459 0.4969 -0.7235 -0.4792
-1.4969 28.3005 -8.3524 0.3049 -0.4446 -0.8422
2.8757 -27.4365 -8.7189 -0.8946 0.4268 0.1324
-1.2542 -8.8530 -17.7716 -0.6849 0.3262 -0.6515
-4.2376 30.1528 2.1983 0.7876 -0.3760 -0.4882
-8.9077 18.9583 8.9831 0.9875 0.0776 -0.1370
6.2203 -10.1815 -15.5647 -0.9337 -0.0737 -0.3503
9.3026 -23.3580 1.4364 -0.7471 -0.0583 0.6622
11.1478 11.8353 -8.5599 -0.5020 -0.8195 -0.2763
