# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1OTf
_database_code_depnum_ccdc_archive 'CCDC 2034830'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2018-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H28 Fe N5 S, C F3 O3 S'
_chemical_formula_sum            'C26 H28 F3 Fe N5 O3 S2'
_chemical_formula_weight         635.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H28 F3 Fe N5 O3 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0531(4)
_cell_length_b                   12.0362(5)
_cell_length_c                   13.5471(6)
_cell_angle_alpha                75.960(4)
_cell_angle_beta                 80.757(4)
_cell_angle_gamma                78.901(3)
_cell_volume                     1395.18(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      70.3120
_cell_measurement_theta_min      4.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.245
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -8 0.0417
0 5 8 0.0417
-6 -2 -2 0.3144
6 2 2 0.3144
0 -2 8 0.0447
0 2 -8 0.0447
0 -8 0 0.0540
0 8 0 0.0540
0 5 -5 0.0456
0 -5 5 0.0456

_exptl_crystal_size_max          0.638
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.083
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
-0.0000 -5.0000 -8.0000 0.9591 0.0429 -0.3757
0.0000 5.0000 8.0000 -0.9591 -0.0429 0.3757
-6.0000 -2.0000 -2.0000 0.4450 0.0192 0.9222
6.0000 2.0000 2.0000 -0.4450 -0.0192 -0.9222
0.0000 -2.0000 8.0000 -0.6022 0.8103 0.2340
-0.0000 2.0000 -8.0000 0.6022 -0.8103 -0.2340
-0.0000 -8.0000 -0.0000 0.4079 0.9751 -0.1619
0.0000 8.0000 0.0000 -0.4079 -0.9751 0.1619
0.0000 5.0000 -5.0000 0.1852 -0.9635 -0.0704
-0.0000 -5.0000 5.0000 -0.1852 0.9635 0.0704

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.704
_diffrn_reflns_theta_min         3.835
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -18.00   1.00    3.00    --  -42.21 -37.00  30.00   99
  2  ω    -67.00  32.00   1.00    3.00    --  -42.21  37.00   0.00   99
  3  ω    -67.00  32.00   1.00    3.00    --  -42.21  37.00-150.00   99
  4  ω      4.00  85.00   1.00    3.00    --   42.21-102.00 -90.00   81
  5  ω    101.00 178.00   1.00   12.00    --  100.00 102.00  12.00   77
  6  ω     28.00 129.00   1.00   12.00    --  100.00 -61.00 -90.00  101
  7  ω     17.00 109.00   1.00   12.00    --  100.00 -94.00-120.00   92
  8  ω     27.00 121.00   1.00   12.00    --  100.00-125.00  30.00   94
  9  ω     94.00 173.00   1.00   12.00    --  100.00 125.00 -30.00   79
 10  ω     17.00 109.00   1.00   12.00    --  100.00 -94.00 150.00   92
 11  ω     28.00 129.00   1.00   12.00    --  100.00 -61.00  90.00  101
 12  ω     94.00 173.00   1.00   12.00    --  100.00 125.00-150.00   79
 13  ω     94.00 173.00   1.00   12.00    --  100.00 125.00 -60.00   79
 14  ω     24.00 128.00   1.00   12.00    --  100.00 -30.00 -30.00  104
 15  ω     47.00 178.00   1.00   12.00    --  100.00  15.00 -30.00  131
 16  ω     17.00 109.00   1.00   12.00    --  100.00 -94.00  60.00   92
 17  ω   -118.00 -10.00   1.00    3.00    --  -42.21 -77.00 -30.00  108
 18  ω   -115.00 -14.00   1.00    3.00    --  -42.21 -57.00-150.00  101
 19  ω   -118.00 -10.00   1.00    3.00    --  -42.21 -77.00  60.00  108
 20  ω   -118.00 -10.00   1.00    3.00    --  -42.21 -77.00 150.00  108
 21  ω      1.00  83.00   1.00    3.00    --   42.21 -99.00  60.00   82
 22  ω     72.00 176.00   1.00   12.00    --  100.00  30.00-150.00  104
 23  ω     67.00 176.00   1.00   12.00    --  100.00  77.00-150.00  109
 24  ω     72.00 176.00   1.00   12.00    --  100.00  30.00 120.00  104
 25  ω     71.00 172.00   1.00   12.00    --  100.00  61.00  60.00  101
 26  ω     71.00 172.00   1.00   12.00    --  100.00  61.00 -30.00  101
 27  ω     67.00 176.00   1.00   12.00    --  100.00  77.00 120.00  109
 28  ω     67.00 150.00   1.00   12.00    --  100.00  77.00 -90.00   83
 29  ω     71.00 172.00   1.00   12.00    --  100.00  61.00  30.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0278365000
_diffrn_orient_matrix_UB_12      -0.0509866000
_diffrn_orient_matrix_UB_13      -0.0880258000
_diffrn_orient_matrix_UB_21      0.0138259000
_diffrn_orient_matrix_UB_22      -0.1218903000
_diffrn_orient_matrix_UB_23      0.0708134000
_diffrn_orient_matrix_UB_31      -0.1718813000
_diffrn_orient_matrix_UB_32      0.0202322000
_diffrn_orient_matrix_UB_33      0.0343112000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4678
_reflns_number_total             5286
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.045
_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)+(0.0748P)²+0.4212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C19(H19), C21(H21)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.58631(4) 0.18676(3) 0.74692(3) 0.02355(13) Uani 1 1 d . . . . .
S1 S 0.32046(7) 0.23268(6) 0.74825(5) 0.02839(16) Uani 1 1 d . . . . .
N1 N 0.8451(2) 0.14214(18) 0.75359(16) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.6424(3) 0.33382(18) 0.78566(16) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.6178(2) 0.02402(19) 0.85609(16) 0.0261(4) Uani 1 1 d . . . . .
N4 N 0.7514(3) 0.2139(2) 0.43023(18) 0.0337(5) Uani 1 1 d . . . . .
H4 H 0.739(4) 0.234(3) 0.365(3) 0.040(9) Uiso 1 1 d . . . . .
N5 N 0.6799(3) 0.18466(19) 0.59514(16) 0.0284(5) Uani 1 1 d . . . . .
C1 C 0.9031(3) 0.2521(2) 0.7366(2) 0.0313(6) Uani 1 1 d . . . . .
H1A H 0.923102 0.283462 0.663597 0.038 Uiso 1 1 calc R . . . .
H1B H 0.997800 0.238204 0.765856 0.038 Uiso 1 1 calc R . . . .
C2 C 0.7900(3) 0.3386(2) 0.7851(2) 0.0289(5) Uani 1 1 d . . . . .
C3 C 0.8359(3) 0.4217(2) 0.8227(2) 0.0326(6) Uani 1 1 d . . . . .
H3 H 0.938430 0.421923 0.823397 0.039 Uiso 1 1 calc R . . . .
C4 C 0.7273(4) 0.5046(2) 0.8592(2) 0.0353(6) Uani 1 1 d . . . . .
H4A H 0.755885 0.561269 0.884913 0.042 Uiso 1 1 calc R . . . .
C5 C 0.5767(3) 0.5024(2) 0.8572(2) 0.0348(6) Uani 1 1 d . . . . .
H5 H 0.501926 0.558082 0.880390 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5381(3) 0.4156(2) 0.8198(2) 0.0301(6) Uani 1 1 d . . . . .
H6 H 0.436200 0.414024 0.818350 0.036 Uiso 1 1 calc R . . . .
C7 C 0.8676(3) 0.0705(2) 0.8568(2) 0.0297(6) Uani 1 1 d . . . . .
H7A H 0.854688 0.120302 0.905163 0.036 Uiso 1 1 calc R . . . .
H7B H 0.969930 0.027566 0.856014 0.036 Uiso 1 1 calc R . . . .
C8 C 0.7552(3) -0.0132(2) 0.89047(19) 0.0272(5) Uani 1 1 d . . . . .
C9 C 0.7893(3) -0.1193(2) 0.9562(2) 0.0315(6) Uani 1 1 d . . . . .
H9 H 0.884360 -0.142465 0.978977 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6797(3) -0.1912(2) 0.9879(2) 0.0330(6) Uani 1 1 d . . . . .
H10 H 0.700724 -0.263381 1.031640 0.040 Uiso 1 1 calc R . . . .
C11 C 0.5388(3) -0.1539(2) 0.9535(2) 0.0316(6) Uani 1 1 d . . . . .
H11 H 0.463696 -0.200579 0.973650 0.038 Uiso 1 1 calc R . . . .
C12 C 0.5116(3) -0.0464(2) 0.8888(2) 0.0296(6) Uani 1 1 d . . . . .
H12 H 0.416267 -0.021202 0.866595 0.036 Uiso 1 1 calc R . . . .
C13 C 0.9112(3) 0.0798(2) 0.6710(2) 0.0309(6) Uani 1 1 d . . . . .
H13A H 0.897068 -0.000841 0.692348 0.037 Uiso 1 1 calc R . . . .
H13B H 1.019029 0.082389 0.655235 0.037 Uiso 1 1 calc R . . . .
C14 C 0.8321(3) 0.1382(2) 0.5790(2) 0.0283(5) Uani 1 1 d . . . . .
C15 C 0.8770(3) 0.1561(2) 0.4769(2) 0.0328(6) Uani 1 1 d . . . . .
H15 H 0.973273 0.133779 0.444802 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6358(3) 0.2297(2) 0.5030(2) 0.0311(6) Uani 1 1 d . . . . .
H16 H 0.538399 0.266963 0.490853 0.037 Uiso 1 1 calc R . . . .
C17 C 0.2937(3) 0.2312(2) 0.6209(2) 0.0275(5) Uani 1 1 d . . . . .
C18 C 0.2490(3) 0.3353(2) 0.5508(2) 0.0325(6) Uani 1 1 d . . . . .
C19 C 0.2360(3) 0.3315(2) 0.4506(2) 0.0344(6) Uani 1 1 d . . . . .
H19 H 0.206641 0.400487 0.404577 0.041 Uiso 1 1 calc R . . . .
C20 C 0.2654(3) 0.2279(2) 0.4170(2) 0.0320(6) Uani 1 1 d . . . . .
C21 C 0.3040(3) 0.1261(2) 0.4882(2) 0.0314(6) Uani 1 1 d . . . . .
H21 H 0.320781 0.055882 0.467803 0.038 Uiso 1 1 calc R . . . .
C22 C 0.3186(3) 0.1253(2) 0.5889(2) 0.0282(5) Uani 1 1 d . . . . .
C23 C 0.2181(4) 0.4507(3) 0.5819(3) 0.0470(8) Uani 1 1 d . . . . .
H23A H 0.143601 0.447653 0.641169 0.070 Uiso 1 1 calc GR . . . .
H23B H 0.180826 0.510633 0.526572 0.070 Uiso 1 1 calc GR . . . .
H23C H 0.310148 0.467063 0.597792 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.2593(4) 0.2255(3) 0.3070(2) 0.0396(7) Uani 1 1 d . . . . .
H24A H 0.346352 0.253432 0.265121 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.168731 0.274177 0.283905 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.258878 0.147408 0.301857 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.3642(4) 0.0119(2) 0.6606(2) 0.0343(6) Uani 1 1 d . . . . .
H25A H 0.373073 -0.050251 0.625929 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.288848 0.001735 0.719135 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.460047 0.011590 0.682500 0.051 Uiso 1 1 calc GR . . . .
S2 S 0.81358(7) 0.24172(5) 0.15792(5) 0.02805(16) Uani 1 1 d . . . . .
F1 F 0.9149(2) 0.40722(16) 0.20686(15) 0.0502(5) Uani 1 1 d . . . . .
F2 F 1.0148(2) 0.37333(15) 0.05953(15) 0.0458(4) Uani 1 1 d . . . . .
F3 F 0.7882(2) 0.46596(14) 0.07817(14) 0.0419(4) Uani 1 1 d . . . . .
O1 O 0.8017(3) 0.21744(19) 0.06170(17) 0.0438(5) Uani 1 1 d . . . . .
O2 O 0.6724(2) 0.27032(16) 0.22001(15) 0.0345(4) Uani 1 1 d . . . . .
O3 O 0.9281(2) 0.16537(17) 0.21511(16) 0.0383(5) Uani 1 1 d . . . . .
C26 C 0.8866(3) 0.3793(2) 0.1224(2) 0.0325(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S1 2.3616(7) . ?
Fe1 N1 2.312(2) . ?
Fe1 N2 2.133(2) . ?
Fe1 N3 2.150(2) . ?
Fe1 N5 2.098(2) . ?
S1 C17 1.784(3) . ?
N1 C1 1.471(3) . ?
N1 C7 1.476(3) . ?
N1 C13 1.481(3) . ?
N2 C2 1.348(4) . ?
N2 C6 1.340(4) . ?
N3 C8 1.355(3) . ?
N3 C12 1.355(3) . ?
N4 C15 1.375(4) . ?
N4 C16 1.337(4) . ?
N5 C14 1.388(4) . ?
N5 C16 1.326(4) . ?
C1 C2 1.506(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.374(4) . ?
C5 C6 1.387(4) . ?
C7 C8 1.510(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.378(4) . ?
C13 C14 1.492(4) . ?
C14 C15 1.355(4) . ?
C17 C18 1.409(4) . ?
C17 C22 1.410(4) . ?
C18 C19 1.393(4) . ?
C18 C23 1.511(4) . ?
C19 C20 1.394(4) . ?
C20 C21 1.387(4) . ?
C20 C24 1.508(4) . ?
C21 C22 1.389(4) . ?
C22 C25 1.498(4) . ?
S2 O1 1.428(2) . ?
S2 O2 1.444(2) . ?
S2 O3 1.437(2) . ?
S2 C26 1.828(3) . ?
F1 C26 1.342(3) . ?
F2 C26 1.326(3) . ?
F3 C26 1.324(3) . ?

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 S1 177.33(6) . . ?
N2 Fe1 S1 102.88(6) . . ?
N2 Fe1 N1 75.83(8) . . ?
N2 Fe1 N3 117.40(8) . . ?
N3 Fe1 S1 103.51(6) . . ?
N3 Fe1 N1 75.24(8) . . ?
N5 Fe1 S1 107.21(7) . . ?
N5 Fe1 N1 75.45(8) . . ?
N5 Fe1 N2 108.10(8) . . ?
N5 Fe1 N3 116.26(8) . . ?
C17 S1 Fe1 103.16(9) . . ?
C1 N1 Fe1 107.49(16) . . ?
C1 N1 C7 111.2(2) . . ?
C1 N1 C13 111.0(2) . . ?
C7 N1 Fe1 106.77(15) . . ?
C7 N1 C13 112.8(2) . . ?
C13 N1 Fe1 107.34(15) . . ?
C2 N2 Fe1 118.09(18) . . ?
C6 N2 Fe1 123.13(18) . . ?
C6 N2 C2 118.5(2) . . ?
C8 N3 Fe1 117.89(17) . . ?
C8 N3 C12 117.9(2) . . ?
C12 N3 Fe1 124.14(18) . . ?
C16 N4 C15 108.4(2) . . ?
C14 N5 Fe1 117.11(17) . . ?
C16 N5 Fe1 136.1(2) . . ?
C16 N5 C14 106.3(2) . . ?
N1 C1 C2 110.6(2) . . ?
N2 C2 C1 116.6(2) . . ?
N2 C2 C3 122.0(3) . . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 C4 119.0(3) . . ?
C5 C4 C3 119.3(3) . . ?
C4 C5 C6 118.7(3) . . ?
N2 C6 C5 122.4(3) . . ?
N1 C7 C8 110.4(2) . . ?
N3 C8 C7 116.2(2) . . ?
N3 C8 C9 122.2(3) . . ?
C9 C8 C7 121.5(2) . . ?
C8 C9 C10 119.1(3) . . ?
C11 C10 C9 119.1(3) . . ?
C12 C11 C10 118.9(3) . . ?
N3 C12 C11 122.8(3) . . ?
N1 C13 C14 107.6(2) . . ?
N5 C14 C13 117.7(2) . . ?
C15 C14 N5 108.9(2) . . ?
C15 C14 C13 133.3(3) . . ?
C14 C15 N4 106.0(2) . . ?
N5 C16 N4 110.3(3) . . ?
C18 C17 S1 120.8(2) . . ?
C18 C17 C22 119.1(2) . . ?
C22 C17 S1 120.1(2) . . ?
C17 C18 C23 121.1(3) . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 C23 119.6(3) . . ?
C18 C19 C20 122.2(3) . . ?
C19 C20 C24 121.7(3) . . ?
C21 C20 C19 117.6(3) . . ?
C21 C20 C24 120.7(3) . . ?
C20 C21 C22 122.4(3) . . ?
C17 C22 C25 121.4(2) . . ?
C21 C22 C17 119.4(2) . . ?
C21 C22 C25 119.1(2) . . ?
O1 S2 O2 116.19(13) . . ?
O1 S2 O3 115.62(14) . . ?
O1 S2 C26 103.73(13) . . ?
O2 S2 C26 102.19(12) . . ?
O3 S2 O2 113.78(12) . . ?
O3 S2 C26 102.63(13) . . ?
F1 C26 S2 109.59(19) . . ?
F2 C26 S2 111.93(19) . . ?
F2 C26 F1 107.7(2) . . ?
F3 C26 S2 112.3(2) . . ?
F3 C26 F1 106.9(2) . . ?
F3 C26 F2 108.2(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 O2 0.87(4) 2.07(4) 2.935(3) 170(3) . yes

_olex2_date_sample_submission    2018-03-27
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.788
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 2034832'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2016-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H23 Fe N7, 2(C F3 O3 S)'
_chemical_formula_sum            'C22 H23 F6 Fe N7 O6 S2'
_chemical_formula_weight         715.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H23 F6 Fe N7 O6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   18.4246(3)
_cell_length_b                   10.08864(8)
_cell_length_c                   16.8017(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9733(18)
_cell_angle_gamma                90.00
_cell_volume                     2935.24(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12003
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0980
_cell_measurement_theta_min      3.0500
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2831
_exptl_crystal_size_mid          0.1742
_exptl_crystal_size_min          0.1144
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29012
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.00
_diffrn_reflns_theta_min         5.07
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   35.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987   37.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -12.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -71.00   33.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987   57.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00  108.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -       41.3987 -141.0000  131.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00  122.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   90.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   98.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000 -150.0000 64

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00  142.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 10 omega   25.00  170.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -15.0000  150.0000 145

#__ type_ start__ end____ width___ exp.time_
 11 omega -120.00   -8.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 12 omega -115.00  -12.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 13 omega    2.00   28.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -       41.3987   92.0000  153.1251 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 15 omega   78.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
 16 omega   78.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 17 omega   78.00  129.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 18 omega   24.00  109.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega   78.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000 -150.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0837228000
_diffrn_orient_matrix_UB_12      -0.0498016000
_diffrn_orient_matrix_UB_13      0.0231428000
_diffrn_orient_matrix_UB_21      -0.0298963000
_diffrn_orient_matrix_UB_22      -0.1426189000
_diffrn_orient_matrix_UB_23      -0.0223932000
_diffrn_orient_matrix_UB_31      -0.0039313000
_diffrn_orient_matrix_UB_32      0.0221980000
_diffrn_orient_matrix_UB_33      -0.0920930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                5444
_reflns_number_total             5864
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0329P)²+9.5335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
  C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Fe1 Fe 0.24839(4) 0.69674(6) 0.35130(4) 0.03438(17) Uani 1 d . . .
N1 N 0.2112(2) 0.5405(3) 0.2738(2) 0.0437(9) Uani 1 d . . .
N2 N 0.21128(19) 0.8053(3) 0.2495(2) 0.0349(7) Uani 1 d . . .
N3 N 0.1438(2) 0.6897(3) 0.3564(2) 0.0387(8) Uani 1 d . . .
N4 N 0.4455(2) 0.6698(5) 0.2832(3) 0.0561(11) Uani 1 d . . .
H4 H 0.4882 0.6966 0.2757 0.067 Uiso 1 calc . . R
N5 N 0.3425(2) 0.6689(3) 0.3240(2) 0.0372(7) Uani 1 d . . .
N6 N 0.28620(19) 0.8466(3) 0.4253(2) 0.0355(7) Uani 1 d . . .
N7 N 0.2895(2) 0.5833(3) 0.4508(2) 0.0384(8) Uani 1 d . . .
C1 C 0.1714(3) 0.5898(4) 0.1851(3) 0.0526(12) Uani 1 d . . .
H1A H 0.1922 0.5419 0.1461 0.063 Uiso 1 calc . . R
H1B H 0.1156 0.5697 0.1680 0.063 Uiso 1 calc . . R
C2 C 0.1818(3) 0.7356(4) 0.1767(3) 0.0395(9) Uani 1 d . . .
C3 C 0.1619(3) 0.7960(5) 0.0993(3) 0.0499(11) Uani 1 d . . .
H3 H 0.1421 0.7452 0.0489 0.060 Uiso 1 calc . . R
C4 C 0.1707(3) 0.9275(5) 0.0951(3) 0.0568(13) Uani 1 d . . .
H4A H 0.1569 0.9703 0.0416 0.068 Uiso 1 calc . . R
C5 C 0.1987(3) 0.9980(5) 0.1660(3) 0.0502(11) Uani 1 d . . .
H5 H 0.2041 1.0914 0.1633 0.060 Uiso 1 calc . . R
C6 C 0.2196(2) 0.9363(4) 0.2420(3) 0.0395(9) Uani 1 d . . .
H6 H 0.2410 0.9877 0.2920 0.047 Uiso 1 calc . . R
C7 C 0.1546(3) 0.4707(4) 0.3048(3) 0.0487(11) Uani 1 d . . .
H7A H 0.1821 0.4163 0.3551 0.058 Uiso 1 calc . . R
H7B H 0.1213 0.4115 0.2601 0.058 Uiso 1 calc . . R
C8 C 0.1067(3) 0.5741(4) 0.3271(3) 0.0446(10) Uani 1 d . . .
C9 C 0.0304(3) 0.5565(5) 0.3192(3) 0.0527(12) Uani 1 d . . .
H9 H 0.0045 0.4760 0.2975 0.063 Uiso 1 calc . . R
C10 C -0.0070(3) 0.6566(5) 0.3431(3) 0.0538(12) Uani 1 d . . .
H10 H -0.0592 0.6448 0.3395 0.065 Uiso 1 calc . . R
C11 C 0.0291(3) 0.7729(5) 0.3721(3) 0.0485(11) Uani 1 d . . .
H11 H 0.0025 0.8430 0.3881 0.058 Uiso 1 calc . . R
C12 C 0.1049(3) 0.7878(4) 0.3777(3) 0.0433(10) Uani 1 d . . .
H12 H 0.1303 0.8696 0.3973 0.052 Uiso 1 calc . . R
C13 C 0.2798(3) 0.4570(4) 0.2790(3) 0.0487(11) Uani 1 d . . .
H13A H 0.2944 0.4005 0.3302 0.058 Uiso 1 calc . . R
H13B H 0.2680 0.3990 0.2286 0.058 Uiso 1 calc . . R
C14 C 0.3442(3) 0.5497(4) 0.2828(3) 0.0452(10) Uani 1 d . . .
C15 C 0.4077(3) 0.5468(5) 0.2564(3) 0.0549(13) Uani 1 d . . .
H15 H 0.4226 0.4776 0.2269 0.066 Uiso 1 calc . . R
C16 C 0.4031(3) 0.7405(4) 0.3236(3) 0.0434(10) Uani 1 d . . .
H16 H 0.4155 0.8267 0.3472 0.052 Uiso 1 calc . . R
C17 C 0.3133(2) 0.9315(4) 0.4713(3) 0.0373(9) Uani 1 d . . .
C18 C 0.3493(3) 1.0379(4) 0.5300(3) 0.0475(11) Uani 1 d . . .
H18A H 0.3330 1.1236 0.5022 0.071 Uiso 1 calc . . GR
H18B H 0.4056 1.0300 0.5474 0.071 Uiso 1 calc . . GR
H18C H 0.3335 1.0316 0.5800 0.071 Uiso 1 calc . . GR
C19 C 0.3193(2) 0.5232(4) 0.5104(3) 0.0407(9) Uani 1 d . . .
C20 C 0.3587(3) 0.4468(5) 0.5865(3) 0.0524(12) Uani 1 d . . .
H20A H 0.4084 0.4152 0.5844 0.079 Uiso 1 calc . . GR
H20B H 0.3267 0.3708 0.5897 0.079 Uiso 1 calc . . GR
H20C H 0.3677 0.5031 0.6365 0.079 Uiso 1 calc . . GR
S1 S 0.15349(6) 0.18453(10) 0.51757(7) 0.0415(2) Uani 1 d . . .
F1 F 0.00802(16) 0.1207(3) 0.45229(19) 0.0630(8) Uani 1 d . . .
F2 F 0.02915(17) 0.3314(3) 0.4561(2) 0.0661(8) Uani 1 d . . .
F3 F 0.0542(2) 0.2112(4) 0.36406(18) 0.0783(10) Uani 1 d . . .
O1 O 0.1707(2) 0.0521(3) 0.4990(2) 0.0556(8) Uani 1 d . . .
O2 O 0.14298(19) 0.1993(3) 0.59842(19) 0.0491(8) Uani 1 d . . .
O3 O 0.1977(2) 0.2884(3) 0.4968(2) 0.0593(9) Uani 1 d . . .
C21 C 0.0569(3) 0.2136(5) 0.4436(3) 0.0501(11) Uani 1 d . . .
S2 S 0.41843(7) 0.15852(10) 0.33255(8) 0.0492(3) Uani 1 d . . .
F4 F 0.55067(17) 0.2737(3) 0.4089(2) 0.0657(8) Uani 1 d . . .
F5 F 0.4993(2) 0.1864(4) 0.4928(2) 0.0815(11) Uani 1 d . . .
F6 F 0.45481(19) 0.3703(3) 0.4301(2) 0.0706(9) Uani 1 d . . .
O4 O 0.4153(2) 0.2352(3) 0.2587(2) 0.0520(8) Uani 1 d . . .
O5 O 0.4581(2) 0.0338(3) 0.3391(3) 0.0756(12) Uani 1 d . . .
O6 O 0.3483(2) 0.1560(4) 0.3512(2) 0.0666(10) Uani 1 d . . .
C22 C 0.4836(3) 0.2536(5) 0.4204(3) 0.0521(12) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 2.010(3) . ?
Fe1 N2 1.948(3) . ?
Fe1 N3 1.958(4) . ?
Fe1 N5 1.960(4) . ?
Fe1 N6 1.930(3) . ?
Fe1 N7 1.953(3) . ?
N1 C1 1.502(6) . ?
N1 C7 1.492(6) . ?
N1 C13 1.497(6) . ?
N2 C2 1.353(5) . ?
N2 C6 1.341(5) . ?
N3 C8 1.357(5) . ?
N3 C12 1.341(6) . ?
N4 H4 0.8800 . ?
N4 C15 1.419(7) . ?
N4 C16 1.394(6) . ?
N5 C14 1.393(5) . ?
N5 C16 1.332(6) . ?
N6 C17 1.148(5) . ?
N7 C19 1.139(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.496(6) . ?
C2 C3 1.368(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.342(7) . ?
C4 H4A 0.9500 . ?
C4 C5 1.331(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.352(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.496(7) . ?
C8 C9 1.376(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.359(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.355(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(7) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.494(6) . ?
C14 C15 1.386(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.455(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.456(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S1 O1 1.432(3) . ?
S1 O2 1.444(3) . ?
S1 O3 1.441(3) . ?
S1 C21 1.813(5) . ?
F1 C21 1.342(5) . ?
F2 C21 1.339(6) . ?
F3 C21 1.320(6) . ?
S2 O4 1.447(4) . ?
S2 O5 1.440(4) . ?
S2 O6 1.430(4) . ?
S2 C22 1.825(5) . ?
F4 C22 1.329(6) . ?
F5 C22 1.335(6) . ?
F6 C22 1.324(6) . ?

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
N2 Fe1 N1 86.09(14) . . ?
N2 Fe1 N3 90.18(14) . . ?
N2 Fe1 N5 87.02(14) . . ?
N2 Fe1 N7 176.85(15) . . ?
N3 Fe1 N1 82.94(15) . . ?
N3 Fe1 N5 165.30(14) . . ?
N5 Fe1 N1 82.47(15) . . ?
N6 Fe1 N1 178.75(16) . . ?
N6 Fe1 N2 93.79(13) . . ?
N6 Fe1 N3 98.31(14) . . ?
N6 Fe1 N5 96.28(14) . . ?
N6 Fe1 N7 87.65(14) . . ?
N7 Fe1 N1 92.40(14) . . ?
N7 Fe1 N3 92.39(14) . . ?
N7 Fe1 N5 90.03(14) . . ?
C1 N1 Fe1 109.0(2) . . ?
C7 N1 Fe1 105.6(3) . . ?
C7 N1 C1 109.9(4) . . ?
C7 N1 C13 113.0(3) . . ?
C13 N1 Fe1 108.0(3) . . ?
C13 N1 C1 111.1(4) . . ?
C2 N2 Fe1 114.4(3) . . ?
C6 N2 Fe1 128.2(3) . . ?
C6 N2 C2 116.8(4) . . ?
C8 N3 Fe1 113.5(3) . . ?
C12 N3 Fe1 127.5(3) . . ?
C12 N3 C8 118.8(4) . . ?
C15 N4 H4 126.1 . . ?
C16 N4 H4 126.1 . . ?
C16 N4 C15 107.8(4) . . ?
C14 N5 Fe1 114.3(3) . . ?
C16 N5 Fe1 137.2(3) . . ?
C16 N5 C14 107.8(4) . . ?
C17 N6 Fe1 175.5(3) . . ?
C19 N7 Fe1 174.1(3) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 N1 112.6(3) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N2 C2 C1 116.8(4) . . ?
N2 C2 C3 121.4(4) . . ?
C3 C2 C1 121.8(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C5 122.5(4) . . ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N1 C7 H7A 110.2 . . ?
N1 C7 H7B 110.2 . . ?
N1 C7 C8 107.5(3) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
N3 C8 C7 115.0(4) . . ?
N3 C8 C9 121.2(5) . . ?
C9 C8 C7 123.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 121.6(4) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
N1 C13 H13A 110.3 . . ?
N1 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 N1 107.0(3) . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N5 C14 C13 114.2(4) . . ?
C15 C14 N5 110.0(4) . . ?
C15 C14 C13 135.8(4) . . ?
N4 C15 H15 127.5 . . ?
C14 C15 N4 104.9(4) . . ?
C14 C15 H15 127.5 . . ?
N4 C16 H16 125.2 . . ?
N5 C16 N4 109.6(4) . . ?
N5 C16 H16 125.2 . . ?
N6 C17 C18 178.8(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 C20 178.9(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 S1 O2 114.3(2) . . ?
O1 S1 O3 116.1(2) . . ?
O1 S1 C21 103.9(2) . . ?
O2 S1 C21 102.3(2) . . ?
O3 S1 O2 114.9(2) . . ?
O3 S1 C21 102.7(2) . . ?
F1 C21 S1 110.5(3) . . ?
F2 C21 S1 111.9(3) . . ?
F2 C21 F1 107.3(4) . . ?
F3 C21 S1 112.3(4) . . ?
F3 C21 F1 107.6(4) . . ?
F3 C21 F2 106.9(4) . . ?
O4 S2 C22 103.6(2) . . ?
O5 S2 O4 113.8(3) . . ?
O5 S2 C22 102.8(2) . . ?
O6 S2 O4 115.0(2) . . ?
O6 S2 O5 116.1(2) . . ?
O6 S2 C22 103.1(2) . . ?
F4 C22 S2 110.5(4) . . ?
F4 C22 F5 106.7(4) . . ?
F5 C22 S2 110.3(3) . . ?
F6 C22 S2 112.7(3) . . ?
F6 C22 F4 108.3(4) . . ?
F6 C22 F5 108.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O4 0.88 2.09 2.956(5) 170.1 2_655

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-11 0 0 0.0762 -11.0000 0.0000 -0.0000 -0.9209 0.3289 0.0432
11 0 0 0.0382 11.0000 -0.0000 0.0000 0.9209 -0.3289 -0.0432
-6 0 11 0.0637 -6.0000 0.0000 11.0000 -0.2478 -0.0669 -0.9894
8 -3 -8 0.0983 7.9999 -3.0000 -8.0000 0.6340 0.3678 0.6387
4 6 1 0.1331 4.0001 6.0000 1.0000 0.0592 -0.9977 0.0254
-4 -6 -1 0.1091 -4.0001 -6.0000 -1.0000 -0.0592 0.9977 -0.0254
-4 6 1 0.1229 -3.9999 6.0000 1.0000 -0.6106 -0.7585 0.0568
4 -6 -1 0.1389 3.9999 -6.0000 -1.0000 0.6106 0.7585 -0.0568
2 2 -10 0.0765 2.0000 2.0000 -10.0000 -0.1636 -0.1211 0.9575
-8 4 0 0.0839 -7.9999 4.0000 -0.0000 -0.8690 -0.3313 0.1202
8 1 -10 0.0699 8.0000 1.0000 -10.0000 0.3886 -0.1579 0.9117

_olex2_date_sample_submission    2016-08-22
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 2034831'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2019-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H31 Fe N6 S, C24 H20 B, C H2 Cl'
_chemical_formula_sum            'C47 H53 B Cl Fe N6 S'
_chemical_formula_weight         836.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H51 B Fe N6 S C H2 Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.5475(2)
_cell_length_b                   14.1880(3)
_cell_length_c                   14.5112(4)
_cell_angle_alpha                78.014(2)
_cell_angle_beta                 89.101(2)
_cell_angle_gamma                86.0173(19)
_cell_volume                     2119.09(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14375
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      70.5570
_cell_measurement_theta_min      4.1710
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             882
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 0 0.0895
7 0 0 0.0895
0 -2 -9 0.0481
-1 9 1 0.1160
4 -5 4 0.0766
0 3 9 0.0747
-4 -7 1 0.1369
-1 8 7 0.0997
4 -6 -4 0.0841

_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.136
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
-7.0025 0.0026 0.0039 0.2628 0.2244 0.9653
7.0025 -0.0026 -0.0039 -0.2628 -0.2244 -0.9653
-0.0070 -1.9982 -9.0007 -0.7582 -0.4957 0.3050
-0.9966 8.9986 0.9974 -0.3901 0.9185 0.1200
4.0026 -5.0012 4.0003 0.5303 -0.4657 -0.6979
0.0074 2.9980 9.0003 0.6999 0.5904 -0.3032
-4.0031 -6.9974 1.0050 0.6556 -0.5007 0.5045
-0.9927 7.9978 6.9987 0.2514 1.0280 -0.0876
3.9966 -5.9998 -4.0006 -0.1891 -0.8327 -0.4253

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37008
_diffrn_reflns_theta_full        70.58
_diffrn_reflns_theta_max         70.58
_diffrn_reflns_theta_min         3.97
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    3.50    --  -42.33  37.00 -90.00   99
  2  ω   -117.00 -18.00   1.00    3.50    --  -42.33 -37.00  90.00   99
  3  ω    -67.00  32.00   1.00    3.50    --  -42.33  37.00  30.00   99
  4  ω      1.00  83.00   1.00    3.50    --   42.33 -99.00   0.00   82
  5  ω     94.00 173.00   1.00   15.00    --  100.00 125.00 -30.00   79
  6  ω     28.00 129.00   1.00   15.00    --  100.00 -61.00 -30.00  101
  7  ω     67.00 176.00   1.00   15.00    --  100.00  77.00  30.00  109
  8  ω     27.00 118.00   1.00   15.00    --  100.00-125.00 -60.00   91
  9  ω     74.00 173.00   1.00   15.00    --  100.00  45.00  90.00   99
 10  ω     27.00 118.00   1.00   15.00    --  100.00-125.00  60.00   91
 11  ω     27.00 118.00   1.00   15.00    --  100.00-125.00 -90.00   91
 12  ω     74.00 173.00   1.00   15.00    --  100.00  45.00 150.00   99
 13  ω     94.00 173.00   1.00   15.00    --  100.00 125.00 -60.00   79
 14  ω     94.00 173.00   1.00   15.00    --  100.00 125.00 -90.00   79
 15  ω     24.00 133.00   1.00   15.00    --  100.00 -77.00 -90.00  109
 16  ω     27.00 118.00   1.00   15.00    --  100.00-125.00 150.00   91
 17  ω     74.00 173.00   1.00   15.00    --  100.00  45.00 -30.00   99
 18  ω   -118.00 -10.00   1.00    3.50    --  -42.33 -77.00-180.00  108
 19  ω   -114.00 -14.00   1.00    3.50    --  -42.33 -57.00-120.00  100
 20  ω   -118.00 -10.00   1.00    3.50    --  -42.33 -77.00   0.00  108
 21  ω    -32.00  67.00   1.00    3.50    --   42.33 -37.00  90.00   99
 22  ω     67.00 137.00   1.00   15.00    --  100.00  77.00 -90.00   70
 23  ω     71.00 172.00   1.00   15.00    --  100.00  61.00-180.00  101
 24  ω     71.00 172.00   1.00   15.00    --  100.00  61.00 -90.00  101
 25  ω     67.00 176.00   1.00   15.00    --  100.00  77.00-150.00  109
 26  ω     72.00 176.00   1.00   15.00    --  100.00  30.00-120.00  104
 27  ω     71.00 172.00   1.00   15.00    --  100.00  61.00 150.00  101
 28  ω     67.00 176.00   1.00   15.00    --  100.00  77.00  90.00  109
 29  ω     71.00  73.00   1.00   15.00    --  100.00  61.00   0.00    2
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0374940000
_diffrn_orient_matrix_UB_12      -0.0582801000
_diffrn_orient_matrix_UB_13      0.0972074000
_diffrn_orient_matrix_UB_21      -0.0319962000
_diffrn_orient_matrix_UB_22      0.0947535000
_diffrn_orient_matrix_UB_23      0.0340655000
_diffrn_orient_matrix_UB_31      -0.1378667000
_diffrn_orient_matrix_UB_32      0.0018559000
_diffrn_orient_matrix_UB_33      -0.0341919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_number_gt                7336
_reflns_number_total             8011
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0789P)²+1.1178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C15, C6A}
3. Uiso/Uaniso restraints and constraints
Uanis(C17A) = Uanis(C17)
Uanis(C22) = Uanis(C22A)
Uanis(C21) = Uanis(C21A)
Uanis(C19) = Uanis(C46)
Uanis(C20A) = Uanis(C20)
Uanis(C18) = Uanis(C18A)
Uanis(N5A) = Uanis(N5)
Uanis(C3A) = Uanis(C3)
Uanis(C4) = Uanis(C4A)
Uanis(C5A) = Uanis(C5)
Uanis(C16A) = Uanis(C16)
Uanis(C15) = Uanis(C6A)
4. Others
 Sof(N5A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18C)=Sof(H18D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=
 Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C46)=Sof(H46A)=Sof(H46B)=1-FVAR(1)
 Sof(N5)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=
 Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(1)
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C17A(H17A)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C12(H12A,H12B), C18(H18A,H18B), C18A(H18C,H18D),
 C19(H19A,H19B), C20(H20A,H20B), C20A(H20C,H20D), C21(H21A,H21B), C21A(H21C,
 H21D), C22(H22A,H22B), C22A(H22C,H22D), C46(H46A,H46B), C1S(H1SA,H1SB),
 C2S(H2SA,H2SB)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C9(H9),
 C10(H10), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Fe1 Fe 0.23444(3) 0.11541(2) 0.32719(2) 0.02734(11) Uani 1 d . . .
S1 S 0.08053(6) 0.00522(5) 0.34752(5) 0.04166(17) Uani 1 d A . .
N1 N 0.38751(17) 0.23464(13) 0.30141(13) 0.0286(4) Uani 1 d A . .
N2 N 0.1968(2) 0.20596(15) 0.19217(14) 0.0376(5) Uani 1 d A 1 .
N3 N 0.61740(18) 0.02995(15) 0.38648(14) 0.0346(4) Uani 1 d . . .
N4 N 0.41160(17) 0.04023(13) 0.36218(13) 0.0290(4) Uani 1 d A . .
N5 N 0.2112(3) 0.3270(2) 0.4884(2) 0.0290(6) Uani 0.786(3) d A 1 .
N5A N 0.2273(10) 0.2850(7) 0.0659(7) 0.0290(6) Uani 0.214(3) d A 2 .
N6 N 0.19236(17) 0.20174(14) 0.42594(13) 0.0304(4) Uani 1 d A . .
C1 C 0.4137(2) 0.25146(17) 0.19970(17) 0.0351(5) Uani 1 d . . .
H1A H 0.4731 0.1990 0.1858 0.042 Uiso 1 calc A . R
H1B H 0.4541 0.3134 0.1793 0.042 Uiso 1 calc . . R
C2 C 0.2923(3) 0.25450(18) 0.14735(17) 0.0390(6) Uani 1 d A . .
C3 C 0.2867(4) 0.3091(3) 0.0546(2) 0.0420(8) Uani 0.786(3) d A 1 .
H3 H 0.3586 0.3397 0.0255 0.050 Uiso 0.786(3) calc A 1 R
C3A C 0.2424(17) 0.3544(13) 0.4738(12) 0.0420(8) Uani 0.214(3) d A 2 .
H3A H 0.2840 0.4128 0.4568 0.050 Uiso 0.214(3) calc A 2 R
C4 C 0.1730(4) 0.3164(3) 0.0075(3) 0.0486(8) Uani 0.786(3) d A 1 .
H4 H 0.1622 0.3524 -0.0551 0.058 Uiso 0.786(3) calc A 1 R
C4A C 0.1764(14) 0.3318(11) 0.5546(10) 0.0486(8) Uani 0.214(3) d A 2 .
H4A H 0.1696 0.3701 0.6012 0.058 Uiso 0.214(3) calc A 2 R
C5 C 0.0792(3) 0.2699(2) 0.0550(2) 0.0504(7) Uani 1 d A 1 .
H5 H -0.0005 0.2759 0.0241 0.061 Uiso 1 calc A 1 R
C5A C 0.119(3) 0.2440(16) 0.5608(18) 0.0504(7) Uani 0.214(3) d A 2 .
H5A H 0.0708 0.2242 0.6166 0.061 Uiso 0.214(3) calc A 2 R
C6 C 0.0866(2) 0.2147(2) 0.14344(19) 0.0407(6) Uani 1 d A 1 .
H6 H 0.0149 0.1825 0.1710 0.049 Uiso 1 calc A 1 R
C6A C 0.1205(2) 0.18980(19) 0.50657(17) 0.0338(5) Uani 0.214(3) d A 2 .
H6A H 0.083(13) 0.135(11) 0.507(9) 0.041 Uiso 0.214(3) d A 2 R
C7 C 0.5022(2) 0.19671(17) 0.35749(17) 0.0323(5) Uani 1 d . . .
H7A H 0.4950 0.2130 0.4205 0.039 Uiso 1 calc A . R
H7B H 0.5784 0.2253 0.3257 0.039 Uiso 1 calc . . R
C8 C 0.5127(2) 0.08967(16) 0.36655(15) 0.0280(4) Uani 1 d A . .
C9 C 0.5809(2) -0.06482(18) 0.39532(17) 0.0373(5) Uani 1 d A . .
H9 H 0.6341 -0.1228 0.4089 0.045 Uiso 1 calc . . R
C10 C 0.4537(2) -0.05600(17) 0.38037(17) 0.0344(5) Uani 1 d . . .
H10 H 0.4015 -0.1083 0.3822 0.041 Uiso 1 calc A . R
C11 C 0.7455(2) 0.0565(2) 0.4014(2) 0.0452(6) Uani 1 d . . .
H11A H 0.7503 0.1263 0.3789 0.068 Uiso 1 calc . . GR
H11B H 0.8066 0.0219 0.3666 0.068 Uiso 1 calc . . GR
H11C H 0.7658 0.0393 0.4687 0.068 Uiso 1 calc . . GR
C12 C 0.3263(2) 0.32038(16) 0.33063(18) 0.0345(5) Uani 1 d . . .
H12A H 0.2727 0.3590 0.2790 0.041 Uiso 1 calc A . R
H12B H 0.3914 0.3614 0.3464 0.041 Uiso 1 calc . . R
C13 C 0.2461(2) 0.28502(17) 0.41546(16) 0.0314(5) Uani 1 d A . .
C14 C 0.1315(4) 0.2703(2) 0.5469(3) 0.0343(9) Uani 0.786(3) d A 1 .
H14 H 0.0922 0.2827 0.6029 0.041 Uiso 0.786(3) calc A 1 R
C15 C 0.1205(2) 0.18980(19) 0.50657(17) 0.0338(5) Uani 0.786(3) d A 1 .
H15 H 0.0717 0.1363 0.5308 0.041 Uiso 0.786(3) calc A 1 R
C16 C 0.2499(3) 0.4200(2) 0.5033(2) 0.0377(7) Uani 0.786(3) d A 1 .
H16A H 0.3206 0.4407 0.4610 0.057 Uiso 0.786(3) calc A 1 GR
H16B H 0.2768 0.4131 0.5688 0.057 Uiso 0.786(3) calc A 1 GR
H16C H 0.1780 0.4684 0.4900 0.057 Uiso 0.786(3) calc A 1 GR
C16A C 0.2975(12) 0.3492(9) -0.0064(9) 0.0377(7) Uani 0.214(3) d A 2 .
H16D H 0.2381 0.3858 -0.0541 0.057 Uiso 0.214(3) calc A 2 GR
H16E H 0.3599 0.3106 -0.0364 0.057 Uiso 0.214(3) calc A 2 GR
H16F H 0.3415 0.3941 0.0228 0.057 Uiso 0.214(3) calc A 2 GR
C17 C 0.0961(3) -0.0742(3) 0.2626(3) 0.0400(8) Uani 0.786(3) d A 1 .
H17 H 0.1104 -0.1417 0.2998 0.048 Uiso 0.786(3) calc A 1 R
C17A C 0.0738(14) -0.0336(11) 0.2309(11) 0.0400(8) Uani 0.214(3) d A 2 .
H17A H 0.0351 0.0195 0.1809 0.048 Uiso 0.214(3) calc A 2 R
C18 C 0.2105(6) -0.0557(7) 0.1936(6) 0.0416(12) Uani 0.786(3) d A 1 .
H18A H 0.2014 0.0114 0.1565 0.050 Uiso 0.786(3) calc A 1 R
H18B H 0.2905 -0.0634 0.2300 0.050 Uiso 0.786(3) calc A 1 R
C18A C 0.187(3) -0.061(3) 0.207(3) 0.0416(12) Uani 0.214(3) d A 2 .
H18C H 0.2212 -0.1151 0.2572 0.050 Uiso 0.214(3) calc A 2 R
H18D H 0.2429 -0.0068 0.2045 0.050 Uiso 0.214(3) calc A 2 R
C19 C 0.2165(5) -0.1249(3) 0.1283(3) 0.0466(11) Uani 0.786(3) d A 1 .
H19A H 0.2331 -0.1915 0.1652 0.056 Uiso 0.786(3) calc A 1 R
H19B H 0.2879 -0.1104 0.0836 0.056 Uiso 0.786(3) calc A 1 R
C20 C 0.0943(4) -0.1190(5) 0.0735(4) 0.0720(15) Uani 0.786(3) d A 1 .
H20A H 0.1012 -0.1672 0.0329 0.086 Uiso 0.786(3) calc A 1 R
H20B H 0.0818 -0.0541 0.0321 0.086 Uiso 0.786(3) calc A 1 R
C20A C 0.1222(16) -0.1866(18) 0.1230(14) 0.0720(15) Uani 0.214(3) d A 2 .
H20C H 0.1080 -0.2086 0.0639 0.086 Uiso 0.214(3) calc A 2 R
H20D H 0.1738 -0.2384 0.1652 0.086 Uiso 0.214(3) calc A 2 R
C21 C -0.0221(6) -0.1375(6) 0.1390(5) 0.075(2) Uani 0.786(3) d A 1 .
H21A H -0.1007 -0.1268 0.1008 0.089 Uiso 0.786(3) calc A 1 R
H21B H -0.0160 -0.2054 0.1740 0.089 Uiso 0.786(3) calc A 1 R
C21A C 0.004(3) -0.172(3) 0.166(2) 0.075(2) Uani 0.214(3) d A 2 .
H21C H -0.0308 -0.2356 0.1864 0.089 Uiso 0.214(3) calc A 2 R
H21D H -0.0531 -0.1335 0.1167 0.089 Uiso 0.214(3) calc A 2 R
C22 C -0.0285(4) -0.0696(4) 0.2091(3) 0.0590(12) Uani 0.786(3) d A 1 .
H22A H -0.0487 -0.0025 0.1745 0.071 Uiso 0.786(3) calc A 1 R
H22B H -0.0980 -0.0874 0.2548 0.071 Uiso 0.786(3) calc A 1 R
C22A C -0.0038(15) -0.1256(15) 0.2446(14) 0.0590(12) Uani 0.214(3) d A 2 .
H22C H 0.0278 -0.1722 0.3014 0.071 Uiso 0.214(3) calc A 2 R
H22D H -0.0941 -0.1070 0.2555 0.071 Uiso 0.214(3) calc A 2 R
C46 C 0.196(2) -0.0968(15) 0.1010(16) 0.0466(11) Uani 0.214(3) d A 2 .
H46A H 0.1548 -0.0472 0.0500 0.056 Uiso 0.214(3) calc A 2 R
H46B H 0.2847 -0.1117 0.0832 0.056 Uiso 0.214(3) calc A 2 R
C0AA C 0.7334(2) 0.39991(16) 0.36683(16) 0.0292(4) Uani 1 d . . .
C23 C 0.7570(2) 0.29651(17) 0.19337(18) 0.0331(5) Uani 1 d . . .
H23 H 0.7999 0.2653 0.2497 0.040 Uiso 1 calc . . R
C24 C 0.7359(2) 0.24277(19) 0.1256(2) 0.0402(6) Uani 1 d . . .
H24 H 0.7638 0.1763 0.1365 0.048 Uiso 1 calc . . R
C25 C 0.6744(2) 0.2860(2) 0.04268(19) 0.0423(6) Uani 1 d . . .
H25 H 0.6603 0.2497 -0.0039 0.051 Uiso 1 calc . . R
C26 C 0.6339(2) 0.3824(2) 0.02826(18) 0.0408(6) Uani 1 d . . .
H26 H 0.5911 0.4128 -0.0284 0.049 Uiso 1 calc . . R
C27 C 0.6557(2) 0.43533(19) 0.09703(17) 0.0368(5) Uani 1 d . . .
H27 H 0.6271 0.5017 0.0855 0.044 Uiso 1 calc . . R
C28 C 0.7177(2) 0.39486(16) 0.18199(16) 0.0298(5) Uani 1 d . . .
C29 C 0.9107(2) 0.47849(15) 0.23986(16) 0.0288(4) Uani 1 d . . .
C30 C 0.9692(2) 0.47872(17) 0.15249(17) 0.0349(5) Uani 1 d . . .
H30 H 0.9239 0.4570 0.1057 0.042 Uiso 1 calc . . R
C31 C 1.0905(2) 0.50923(19) 0.13119(18) 0.0389(5) Uani 1 d . . .
H31 H 1.1261 0.5082 0.0708 0.047 Uiso 1 calc . . R
C32 C 1.1595(2) 0.54101(18) 0.19737(19) 0.0374(5) Uani 1 d . . .
H32 H 1.2418 0.5633 0.1826 0.045 Uiso 1 calc . . R
C33 C 1.1072(2) 0.53989(18) 0.28574(18) 0.0380(5) Uani 1 d . . .
H33 H 1.1539 0.5610 0.3322 0.046 Uiso 1 calc . . R
C34 C 0.9860(2) 0.50785(18) 0.30658(17) 0.0348(5) Uani 1 d . . .
H34 H 0.9530 0.5058 0.3682 0.042 Uiso 1 calc . . R
C35 C 0.6774(2) 0.56539(16) 0.24037(15) 0.0299(5) Uani 1 d . . .
C36 C 0.5443(2) 0.57433(17) 0.23069(17) 0.0333(5) Uani 1 d . . .
H36 H 0.5010 0.5181 0.2297 0.040 Uiso 1 calc . . R
C37 C 0.4735(2) 0.66221(18) 0.22248(18) 0.0366(5) Uani 1 d . . .
H37 H 0.3837 0.6645 0.2169 0.044 Uiso 1 calc . . R
C38 C 0.5327(2) 0.74610(18) 0.22241(19) 0.0397(6) Uani 1 d . . .
H38 H 0.4845 0.8061 0.2171 0.048 Uiso 1 calc . . R
C39 C 0.6633(3) 0.74080(18) 0.2302(2) 0.0434(6) Uani 1 d . . .
H39 H 0.7058 0.7977 0.2299 0.052 Uiso 1 calc . . R
C40 C 0.7332(2) 0.65245(18) 0.23839(18) 0.0367(5) Uani 1 d . . .
H40 H 0.8231 0.6513 0.2429 0.044 Uiso 1 calc . . R
C41 C 0.8192(2) 0.32528(18) 0.41303(17) 0.0346(5) Uani 1 d . . .
H41 H 0.8946 0.3101 0.3809 0.042 Uiso 1 calc . . R
C42 C 0.7989(2) 0.27261(18) 0.50382(18) 0.0373(5) Uani 1 d . . .
H42 H 0.8585 0.2217 0.5314 0.045 Uiso 1 calc . . R
C43 C 0.6913(2) 0.29458(18) 0.55400(18) 0.0359(5) Uani 1 d . . .
H43 H 0.6781 0.2606 0.6167 0.043 Uiso 1 calc . . R
C44 C 0.6041(2) 0.36664(18) 0.51110(18) 0.0387(5) Uani 1 d . . .
H44 H 0.5295 0.3819 0.5441 0.046 Uiso 1 calc . . R
C45 C 0.6248(2) 0.41715(17) 0.41956(17) 0.0356(5) Uani 1 d . . .
H45 H 0.5623 0.4656 0.3915 0.043 Uiso 1 calc . . R
B1 B 0.7591(2) 0.45912(18) 0.25816(18) 0.0284(5) Uani 1 d . . .
Cl1 Cl 0.58087(15) 0.01258(8) 0.13238(8) 0.0997(4) Uani 1 d . . .
C1S C 0.5479(13) -0.0310(7) 0.0279(7) 0.095(5) Uani 0.50 d . 1 .
H1SA H 0.6267 -0.0338 -0.0097 0.114 Uiso 0.50 calc . 1 R
H1SB H 0.5188 -0.0972 0.0460 0.114 Uiso 0.50 calc . 1 R
C2S C 0.4799(11) 0.0385(7) 0.0223(9) 0.086(3) Uani 0.50 d . 2 .
H2SA H 0.3882 0.0376 0.0381 0.103 Uiso 0.50 calc . 2 R
H2SB H 0.4965 0.1019 -0.0180 0.103 Uiso 0.50 calc . 2 R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 S1 2.3048(7) . ?
Fe1 N1 2.3887(19) . ?
Fe1 N2 2.134(2) . ?
Fe1 N4 2.1012(18) . ?
Fe1 N6 2.0938(18) . ?
S1 C17 1.833(3) . ?
S1 C17A 1.890(15) . ?
N1 C1 1.470(3) . ?
N1 C7 1.474(3) . ?
N1 C12 1.474(3) . ?
N2 C2 1.343(4) . ?
N2 C6 1.355(3) . ?
N3 C8 1.341(3) . ?
N3 C9 1.404(3) . ?
N3 C11 1.459(3) . ?
N4 C8 1.326(3) . ?
N4 C10 1.379(3) . ?
N5 C13 1.352(4) . ?
N5 C14 1.365(5) . ?
N5 C16 1.467(4) . ?
N5A C2 1.352(11) . ?
N5A C16A 1.467(16) . ?
N6 C6A 1.371(3) . ?
N6 C13 1.325(3) . ?
C1 C2 1.493(4) . ?
C2 C3 1.407(4) . ?
C3 C4 1.376(6) . ?
C3A C4A 1.35(2) . ?
C3A C13 1.423(19) . ?
C4 C5 1.330(5) . ?
C4A C5A 1.41(2) . ?
C5 C6 1.358(4) . ?
C5A C6A 1.21(3) . ?
C7 C8 1.493(3) . ?
C9 C10 1.355(3) . ?
C12 C13 1.501(3) . ?
C17 C18 1.558(6) . ?
C17 C22 1.527(6) . ?
C17A C18A 1.30(4) . ?
C17A C22A 1.56(2) . ?
C18 C19 1.498(10) . ?
C18A C46 1.72(5) . ?
C19 C20 1.513(6) . ?
C20 C21 1.545(9) . ?
C20A C21A 1.40(4) . ?
C20A C46 1.51(3) . ?
C21 C22 1.537(8) . ?
C21A C22A 1.43(4) . ?
C0AA C41 1.408(3) . ?
C0AA C45 1.403(3) . ?
C0AA B1 1.654(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.404(3) . ?
C24 C25 1.381(4) . ?
C25 C26 1.378(4) . ?
C26 C27 1.399(3) . ?
C27 C28 1.399(3) . ?
C28 B1 1.653(3) . ?
C29 C30 1.401(3) . ?
C29 C34 1.407(3) . ?
C29 B1 1.649(3) . ?
C30 C31 1.389(4) . ?
C31 C32 1.379(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.394(3) . ?
C35 C36 1.407(3) . ?
C35 C40 1.400(3) . ?
C35 B1 1.658(3) . ?
C36 C37 1.392(3) . ?
C37 C38 1.381(4) . ?
C38 C39 1.380(4) . ?
C39 C40 1.393(3) . ?
C41 C42 1.395(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.379(4) . ?
C44 C45 1.394(4) . ?
Cl1 C1S 1.799(10) . ?
Cl1 C2S 1.891(14) . ?
C1S C1S 1.43(3) 2_655 ?
C2S C2S 1.420(18) 2_655 ?

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
S1 Fe1 N1 177.39(5) . . ?
N2 Fe1 S1 105.08(6) . . ?
N2 Fe1 N1 72.58(8) . . ?
N4 Fe1 S1 108.46(5) . . ?
N4 Fe1 N1 73.97(7) . . ?
N4 Fe1 N2 122.40(8) . . ?
N6 Fe1 S1 105.51(6) . . ?
N6 Fe1 N1 74.32(7) . . ?
N6 Fe1 N2 106.14(8) . . ?
N6 Fe1 N4 108.09(7) . . ?
C17 S1 Fe1 112.33(12) . . ?
C17 S1 C17A 21.2(4) . . ?
C17A S1 Fe1 104.7(5) . . ?
C1 N1 Fe1 104.60(14) . . ?
C1 N1 C7 111.79(18) . . ?
C1 N1 C12 112.70(18) . . ?
C7 N1 Fe1 109.25(13) . . ?
C7 N1 C12 111.79(18) . . ?
C12 N1 Fe1 106.25(13) . . ?
C2 N2 Fe1 118.08(16) . . ?
C2 N2 C6 115.7(2) . . ?
C6 N2 Fe1 126.03(19) . . ?
C8 N3 C9 107.57(19) . . ?
C8 N3 C11 127.0(2) . . ?
C9 N3 C11 125.3(2) . . ?
C8 N4 Fe1 119.21(14) . . ?
C8 N4 C10 106.56(18) . . ?
C10 N4 Fe1 134.18(16) . . ?
C13 N5 C14 109.8(3) . . ?
C13 N5 C16 126.1(3) . . ?
C14 N5 C16 124.1(3) . . ?
C2 N5A C16A 113.3(9) . . ?
C6A N6 Fe1 133.29(17) . . ?
C13 N6 Fe1 118.33(15) . . ?
C13 N6 C6A 108.34(19) . . ?
N1 C1 C2 109.50(19) . . ?
N2 C2 N5A 94.2(5) . . ?
N2 C2 C1 117.9(2) . . ?
N2 C2 C3 125.0(3) . . ?
N5A C2 C1 147.8(5) . . ?
N5A C2 C3 30.8(4) . . ?
C3 C2 C1 117.1(3) . . ?
C4 C3 C2 117.5(4) . . ?
C4A C3A C13 115.7(15) . . ?
C5 C4 C3 115.9(3) . . ?
C3A C4A C5A 111.0(17) . . ?
C4 C5 C6 126.2(3) . . ?
C6A C5A C4A 130(2) . . ?
N2 C6 C5 119.5(3) . . ?
C5A C6A N6 123.5(12) . . ?
N1 C7 C8 107.45(18) . . ?
N3 C8 C7 127.3(2) . . ?
N4 C8 N3 110.7(2) . . ?
N4 C8 C7 121.80(19) . . ?
C10 C9 N3 105.4(2) . . ?
C9 C10 N4 109.8(2) . . ?
N1 C12 C13 107.30(18) . . ?
N5 C13 C3A 22.0(7) . . ?
N5 C13 C12 130.3(2) . . ?
N6 C13 N5 108.8(2) . . ?
N6 C13 C3A 130.8(7) . . ?
N6 C13 C12 120.77(19) . . ?
C3A C13 C12 108.4(7) . . ?
C18 C17 S1 114.5(4) . . ?
C22 C17 S1 110.0(3) . . ?
C22 C17 C18 111.2(5) . . ?
C18A C17A S1 109(2) . . ?
C18A C17A C22A 106(2) . . ?
C22A C17A S1 108.4(11) . . ?
C19 C18 C17 110.5(5) . . ?
C17A C18A C46 114(3) . . ?
C18 C19 C20 111.8(5) . . ?
C19 C20 C21 112.0(4) . . ?
C21A C20A C46 113(2) . . ?
C22 C21 C20 110.5(6) . . ?
C20A C21A C22A 120(2) . . ?
C17 C22 C21 112.2(4) . . ?
C21A C22A C17A 113(2) . . ?
C20A C46 C18A 101.1(19) . . ?
C41 C0AA B1 121.71(19) . . ?
C45 C0AA C41 114.5(2) . . ?
C45 C0AA B1 123.8(2) . . ?
C24 C23 C28 122.8(2) . . ?
C25 C24 C23 120.1(2) . . ?
C26 C25 C24 119.2(2) . . ?
C25 C26 C27 120.0(3) . . ?
C26 C27 C28 122.9(2) . . ?
C23 C28 B1 121.3(2) . . ?
C27 C28 C23 115.0(2) . . ?
C27 C28 B1 123.3(2) . . ?
C30 C29 C34 115.0(2) . . ?
C30 C29 B1 122.2(2) . . ?
C34 C29 B1 122.37(19) . . ?
C31 C30 C29 123.0(2) . . ?
C32 C31 C30 120.2(2) . . ?
C31 C32 C33 119.0(2) . . ?
C32 C33 C34 120.1(2) . . ?
C33 C34 C29 122.5(2) . . ?
C36 C35 B1 122.1(2) . . ?
C40 C35 C36 114.5(2) . . ?
C40 C35 B1 123.3(2) . . ?
C37 C36 C35 122.8(2) . . ?
C38 C37 C36 120.6(2) . . ?
C39 C38 C37 118.5(2) . . ?
C38 C39 C40 120.4(2) . . ?
C39 C40 C35 123.2(2) . . ?
C42 C41 C0AA 123.1(2) . . ?
C43 C42 C41 120.0(2) . . ?
C44 C43 C42 118.8(2) . . ?
C43 C44 C45 120.3(2) . . ?
C44 C45 C0AA 123.2(2) . . ?
C0AA B1 C35 109.15(17) . . ?
C28 B1 C0AA 109.84(18) . . ?
C28 B1 C35 111.06(18) . . ?
C29 B1 C0AA 111.63(18) . . ?
C29 B1 C28 107.15(17) . . ?
C29 B1 C35 108.01(18) . . ?
C1S Cl1 C2S 36.8(4) . . ?
C1S C1S Cl1 110.8(10) 2_655 . ?
C2S C2S Cl1 102.6(12) 2_655 . ?

_olex2_date_sample_data_collection 2019-06-19
_olex2_date_sample_submission    2019-06-18
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.874
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex4
_database_code_depnum_ccdc_archive 'CCDC 2034833'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_audit_creation_date             2017-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H23 F3 Fe N7 O3 S, C F3 O3 S'
_chemical_formula_sum            'C20 H23 F6 Fe N7 O6 S2'
_chemical_formula_weight         691.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C16 H18 N6 O6 S2 F6C2 H3 N'
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'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.5013(3)
_cell_length_b                   11.2872(3)
_cell_length_c                   13.9411(4)
_cell_angle_alpha                108.709(2)
_cell_angle_beta                 90.333(2)
_cell_angle_gamma                104.252(2)
_cell_volume                     1366.65(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14250
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4300
_cell_measurement_theta_min      3.8740
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 15 -12 0.1122
-12 1 10 0.0667
7 5 10 0.2093
11 -12 2 0.1164
-1 -11 -7 0.3876
-13 3 4 0.1007
11 0 -11 0.0802
-1 -14 13 0.1428
-5 11 -17 0.1673

_exptl_crystal_size_max          0.664
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.161
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
0.0000 15.0000 -12.0000 -0.5972 -0.6376 0.5248
-12.0000 1.0000 10.0000 0.9652 -0.3337 0.1149
7.0000 5.0000 10.0000 -0.1498 0.4801 0.8510
11.0000 -12.0000 2.0000 -0.3714 0.8362 -0.4112
-1.0000 -11.0000 -7.0000 -0.0011 0.0133 -0.9727
-13.0000 3.0000 4.0000 0.8034 -0.5795 0.0028
11.0000 -0.0000 -11.0000 -0.9557 0.2386 -0.1124
-1.0000 -14.0000 13.0000 0.6694 0.5940 -0.4511
-5.0000 11.0000 -17.0000 -0.4168 -0.9159 -0.0340

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30626
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         3.30
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  30.00   1.00    2.37    --  -10.69 -99.00-150.00   50
  2  ω    -14.00  85.00   1.00    2.37    --   10.69  37.00 150.00   99
  3  ω    -14.00  85.00   1.00    2.37    --   10.69  37.00   0.00   99
  4  ω    -17.00  84.00   1.00    2.37    --   10.69  57.00   0.00  101
  5  ω    -65.00  43.00   1.00    2.37    --   10.69 -77.00-150.00  108
  6  ω    -20.00  52.00   1.00    2.37    --   10.69 -99.00 120.00   72
  7  ω    -20.00  52.00   1.00    2.37    --   10.69 -99.00 -30.00   72
  8  ω    -14.00  69.00   1.00    2.37    --   10.69  37.00 -90.00   83
  9  ω    -61.00  39.00   1.00    2.37    --   10.69 -57.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0555745000
_diffrn_orient_matrix_UB_12      -0.0147718000
_diffrn_orient_matrix_UB_13      0.0313058000
_diffrn_orient_matrix_UB_21      0.0474427000
_diffrn_orient_matrix_UB_22      -0.0219044000
_diffrn_orient_matrix_UB_23      0.0257491000
_diffrn_orient_matrix_UB_31      0.0253819000
_diffrn_orient_matrix_UB_32      0.0634662000
_diffrn_orient_matrix_UB_33      0.0355982000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_number_gt                5782
_reflns_number_total             6978
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0374P)²+1.4842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1012
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 F4A, F5A, F6A, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S2, O4A, O5A, O6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(O4)=Sof(O5)=Sof(O6)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.54187(3) 0.75989(3) 0.31881(2) 0.01904(9) Uani 1 d . . . .
S1 S 0.22844(6) 0.65537(5) 0.42794(4) 0.02054(12) Uani 1 d . . . .
F1 F 0.3701(2) 0.70371(16) 0.60296(11) 0.0481(4) Uani 1 d . . . .
F2 F 0.1381(2) 0.62574(16) 0.59664(13) 0.0535(5) Uani 1 d . . . .
F3 F 0.2258(2) 0.82552(14) 0.60778(11) 0.0424(4) Uani 1 d . . . .
O1 O 0.35462(17) 0.74630(15) 0.41011(12) 0.0274(4) Uani 1 d . . . .
O2 O 0.23963(18) 0.52388(15) 0.39830(12) 0.0283(4) Uani 1 d . . . .
O3 O 0.09207(18) 0.67486(19) 0.40186(15) 0.0382(4) Uani 1 d . . . .
N1 N 0.62398(19) 0.58586(17) 0.32577(13) 0.0196(4) Uani 1 d . . . .
N2 N 0.6723(2) 0.83528(18) 0.46382(14) 0.0235(4) Uani 1 d . . . .
N3 N 0.9255(2) 0.71641(19) 0.18502(14) 0.0249(4) Uani 1 d . . . .
N4 N 0.73753(19) 0.78600(17) 0.24724(13) 0.0199(4) Uani 1 d . . . .
N5 N 0.3848(2) 0.40073(19) 0.08993(15) 0.0267(4) Uani 1 d . . . .
N6 N 0.43104(19) 0.60683(17) 0.18707(14) 0.0201(4) Uani 1 d . . . .
N7 N 0.4800(2) 0.91098(19) 0.28507(16) 0.0288(4) Uani 1 d . . . .
C1 C 0.6398(3) 0.6064(2) 0.43575(17) 0.0254(5) Uani 1 d . . . .
H1A H 0.6963 0.5492 0.4485 0.030 Uiso 1 calc . . R .
H1B H 0.5424 0.5846 0.4604 0.030 Uiso 1 calc . . R .
C2 C 0.7172(2) 0.7460(2) 0.49183(17) 0.0240(5) Uani 1 d . . . .
C3 C 0.8283(3) 0.7796(3) 0.56752(19) 0.0363(6) Uani 1 d . . . .
H3 H 0.8584 0.7145 0.5852 0.044 Uiso 1 calc . . R .
C4 C 0.8938(3) 0.9063(3) 0.6161(2) 0.0411(6) Uani 1 d . . . .
H4 H 0.9716 0.9314 0.6676 0.049 Uiso 1 calc . . R .
C5 C 0.8472(3) 0.9961(2) 0.59027(19) 0.0348(6) Uani 1 d . . . .
H5 H 0.8910 1.0855 0.6250 0.042 Uiso 1 calc . . R .
C6 C 0.7376(3) 0.9603(2) 0.51456(18) 0.0284(5) Uani 1 d . . . .
H6 H 0.7069 1.0256 0.4974 0.034 Uiso 1 calc . . R .
C7 C 0.7665(2) 0.5887(2) 0.28112(18) 0.0235(4) Uani 1 d . . . .
H7A H 0.7593 0.5051 0.2266 0.028 Uiso 1 calc . . R .
H7B H 0.8428 0.5998 0.3343 0.028 Uiso 1 calc . . R .
C8 C 0.8093(2) 0.6968(2) 0.23822(16) 0.0208(4) Uani 1 d . . . .
C9 C 0.9286(3) 0.8257(2) 0.15915(17) 0.0277(5) Uani 1 d . . . .
H9 H 0.9983 0.8637 0.1218 0.033 Uiso 1 calc . . R .
C10 C 0.8124(2) 0.8675(2) 0.19778(16) 0.0225(4) Uani 1 d . . . .
H10 H 0.7864 0.9411 0.1919 0.027 Uiso 1 calc . . R .
C11 C 1.0276(3) 0.6360(3) 0.1564(2) 0.0381(6) Uani 1 d . . . .
H11A H 1.0980 0.6560 0.2146 0.057 Uiso 1 calc . . GR .
H11B H 1.0794 0.6535 0.0998 0.057 Uiso 1 calc . . GR .
H11C H 0.9738 0.5443 0.1354 0.057 Uiso 1 calc . . GR .
C12 C 0.5105(2) 0.4666(2) 0.26864(17) 0.0222(4) Uani 1 d . . . .
H12A H 0.4348 0.4457 0.3135 0.027 Uiso 1 calc . . R .
H12B H 0.5545 0.3927 0.2434 0.027 Uiso 1 calc . . R .
C13 C 0.4440(2) 0.4903(2) 0.18108(16) 0.0200(4) Uani 1 d . . . .
C14 C 0.3308(3) 0.4659(3) 0.03364(18) 0.0333(6) Uani 1 d . . . .
H14 H 0.2829 0.4295 -0.0333 0.040 Uiso 1 calc . . R .
C15 C 0.3617(2) 0.5941(2) 0.09588(18) 0.0263(5) Uani 1 d . . . .
H15 H 0.3387 0.6624 0.0785 0.032 Uiso 1 calc . . R .
C16 C 0.3777(3) 0.2634(2) 0.0537(2) 0.0357(6) Uani 1 d . . . .
H16A H 0.4689 0.2503 0.0762 0.053 Uiso 1 calc . . GR .
H16B H 0.3634 0.2304 -0.0208 0.053 Uiso 1 calc . . GR .
H16C H 0.2960 0.2166 0.0813 0.053 Uiso 1 calc . . GR .
C17 C 0.2404(3) 0.7055(2) 0.56600(18) 0.0316(5) Uani 1 d . . . .
C18 C 0.4484(3) 0.9826(2) 0.25305(19) 0.0277(5) Uani 1 d . . . .
C19 C 0.4086(3) 1.0741(3) 0.2119(2) 0.0371(6) Uani 1 d . . . .
H19A H 0.3407 1.0267 0.1507 0.056 Uiso 1 calc . . GR .
H19B H 0.4964 1.1268 0.1943 0.056 Uiso 1 calc . . GR .
H19C H 0.3618 1.1306 0.2627 0.056 Uiso 1 calc . . GR .
S2 S 0.76988(6) 0.17854(6) 0.07466(4) 0.02570(13) Uani 1 d . . . U
F4 F 1.0359(4) 0.3216(3) 0.1288(4) 0.0544(10) Uani 0.761(6) d A 1 . .
F5 F 0.9598(2) 0.2067(3) 0.22248(16) 0.0476(9) Uani 0.761(6) d A 1 . .
F6 F 1.0187(6) 0.1195(4) 0.0754(2) 0.0473(8) Uani 0.761(6) d A 1 . .
F4A F 1.0458(14) 0.3142(14) 0.0799(10) 0.066(3) Uani 0.239(6) d A 2 . U
F5A F 0.9803(9) 0.3251(13) 0.2230(6) 0.074(4) Uani 0.239(6) d A 2 . U
F6A F 1.020(2) 0.1437(18) 0.1247(18) 0.109(7) Uani 0.239(6) d A 2 . U
O4 O 0.7155(3) 0.2771(3) 0.1431(3) 0.0419(8) Uani 0.761(6) d A 1 . .
O5 O 0.7006(4) 0.0488(3) 0.0763(3) 0.0368(7) Uani 0.761(6) d A 1 . .
O6 O 0.7858(5) 0.1840(4) -0.0254(3) 0.0411(10) Uani 0.761(6) d A 1 . .
O4A O 0.7387(15) 0.3075(12) 0.0896(13) 0.069(4) Uani 0.239(6) d A 2 . U
O5A O 0.7024(12) 0.116(2) 0.1328(16) 0.100(7) Uani 0.239(6) d A 2 . U
O6A O 0.7862(18) 0.1228(18) -0.0284(12) 0.077(6) Uani 0.239(6) d A 2 . U
C20 C 0.9564(3) 0.2142(3) 0.1284(2) 0.0383(6) Uani 1 d A . . U


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 O1 2.1968(15) . ?
Fe1 N1 2.3136(17) . ?
Fe1 N2 2.1665(19) . ?
Fe1 N4 2.1163(18) . ?
Fe1 N6 2.1244(18) . ?
Fe1 N7 2.117(2) . ?
S1 O1 1.4539(16) . ?
S1 O2 1.4387(17) . ?
S1 O3 1.4302(17) . ?
S1 C17 1.818(2) . ?
F1 C17 1.340(3) . ?
F2 C17 1.326(3) . ?
F3 C17 1.334(3) . ?
N1 C1 1.476(3) . ?
N1 C7 1.491(3) . ?
N1 C12 1.482(3) . ?
N2 C2 1.346(3) . ?
N2 C6 1.342(3) . ?
N3 C8 1.346(3) . ?
N3 C9 1.386(3) . ?
N3 C11 1.459(3) . ?
N4 C8 1.324(3) . ?
N4 C10 1.385(3) . ?
N5 C13 1.357(3) . ?
N5 C14 1.404(3) . ?
N5 C16 1.452(3) . ?
N6 C13 1.328(3) . ?
N6 C15 1.378(3) . ?
N7 C18 1.136(3) . ?
C1 C2 1.506(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.351(4) . ?
C4 C5 1.344(4) . ?
C5 C6 1.367(4) . ?
C7 C8 1.496(3) . ?
C9 C10 1.353(3) . ?
C12 C13 1.498(3) . ?
C14 C15 1.385(4) . ?
C18 C19 1.453(3) . ?
S2 O4 1.422(3) . ?
S2 O5 1.458(3) . ?
S2 O6 1.423(4) . ?
S2 O4A 1.505(11) . ?
S2 O5A 1.313(11) . ?
S2 O6A 1.399(15) . ?
S2 C20 1.817(3) . ?
F4 C20 1.259(4) . ?
F5 C20 1.341(3) . ?
F6 C20 1.360(5) . ?
F4A C20 1.574(13) . ?
F5A C20 1.467(10) . ?
F6A C20 1.099(16) . ?

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
O1 Fe1 N1 101.26(6) . . ?
N2 Fe1 O1 84.92(7) . . ?
N2 Fe1 N1 76.57(7) . . ?
N4 Fe1 O1 173.23(7) . . ?
N4 Fe1 N1 78.42(7) . . ?
N4 Fe1 N2 88.45(7) . . ?
N4 Fe1 N6 91.69(7) . . ?
N4 Fe1 N7 93.42(7) . . ?
N6 Fe1 O1 94.82(6) . . ?
N6 Fe1 N1 76.80(6) . . ?
N6 Fe1 N2 152.78(7) . . ?
N7 Fe1 O1 87.64(7) . . ?
N7 Fe1 N1 169.38(7) . . ?
N7 Fe1 N2 110.32(8) . . ?
N7 Fe1 N6 96.85(8) . . ?
O1 S1 C17 102.21(11) . . ?
O2 S1 O1 114.32(10) . . ?
O2 S1 C17 103.40(10) . . ?
O3 S1 O1 113.73(11) . . ?
O3 S1 O2 117.18(11) . . ?
O3 S1 C17 103.41(12) . . ?
S1 O1 Fe1 143.11(10) . . ?
C1 N1 Fe1 103.38(12) . . ?
C1 N1 C7 111.40(17) . . ?
C1 N1 C12 112.93(17) . . ?
C7 N1 Fe1 110.20(12) . . ?
C12 N1 Fe1 107.08(12) . . ?
C12 N1 C7 111.46(17) . . ?
C2 N2 Fe1 114.68(15) . . ?
C6 N2 Fe1 126.24(16) . . ?
C6 N2 C2 117.2(2) . . ?
C8 N3 C9 107.36(18) . . ?
C8 N3 C11 126.9(2) . . ?
C9 N3 C11 125.7(2) . . ?
C8 N4 Fe1 115.43(14) . . ?
C8 N4 C10 106.29(18) . . ?
C10 N4 Fe1 138.06(15) . . ?
C13 N5 C14 106.97(19) . . ?
C13 N5 C16 128.2(2) . . ?
C14 N5 C16 124.9(2) . . ?
C13 N6 Fe1 114.91(14) . . ?
C13 N6 C15 107.02(18) . . ?
C15 N6 Fe1 137.42(15) . . ?
C18 N7 Fe1 170.3(2) . . ?
N1 C1 C2 109.28(18) . . ?
N2 C2 C1 116.34(19) . . ?
N2 C2 C3 122.2(2) . . ?
C3 C2 C1 121.4(2) . . ?
C4 C3 C2 119.2(3) . . ?
C5 C4 C3 118.9(3) . . ?
C4 C5 C6 120.7(2) . . ?
N2 C6 C5 121.6(2) . . ?
N1 C7 C8 111.22(17) . . ?
N3 C8 C7 124.71(19) . . ?
N4 C8 N3 110.81(19) . . ?
N4 C8 C7 124.48(19) . . ?
C10 C9 N3 106.3(2) . . ?
C9 C10 N4 109.2(2) . . ?
N1 C12 C13 108.01(17) . . ?
N5 C13 C12 126.9(2) . . ?
N6 C13 N5 111.24(19) . . ?
N6 C13 C12 121.77(19) . . ?
C15 C14 N5 105.7(2) . . ?
N6 C15 C14 109.1(2) . . ?
F1 C17 S1 110.51(17) . . ?
F2 C17 S1 110.69(18) . . ?
F2 C17 F1 107.7(2) . . ?
F2 C17 F3 108.3(2) . . ?
F3 C17 S1 112.10(16) . . ?
F3 C17 F1 107.4(2) . . ?
N7 C18 C19 179.7(3) . . ?
O4 S2 O5 113.57(19) . . ?
O4 S2 O6 116.4(2) . . ?
O4 S2 O4A 36.6(6) . . ?
O4 S2 C20 103.07(16) . . ?
O5 S2 O4A 141.3(6) . . ?
O5 S2 C20 104.92(17) . . ?
O6 S2 O5 113.2(2) . . ?
O6 S2 O4A 80.6(7) . . ?
O6 S2 C20 103.8(2) . . ?
O4A S2 C20 106.2(5) . . ?
O5A S2 O4 79.7(11) . . ?
O5A S2 O5 37.2(11) . . ?
O5A S2 O6 147.5(10) . . ?
O5A S2 O4A 114.7(11) . . ?
O5A S2 O6A 125.3(12) . . ?
O5A S2 C20 99.1(6) . . ?
O6A S2 O4 142.3(9) . . ?
O6A S2 O5 88.2(8) . . ?
O6A S2 O6 27.8(9) . . ?
O6A S2 O4A 108.0(10) . . ?
O6A S2 C20 100.1(7) . . ?
F4 C20 S2 114.0(3) . . ?
F4 C20 F5 110.1(3) . . ?
F4 C20 F6 108.3(4) . . ?
F4 C20 F4A 24.2(5) . . ?
F4 C20 F5A 61.7(5) . . ?
F5 C20 S2 111.11(19) . . ?
F5 C20 F6 103.1(3) . . ?
F5 C20 F4A 133.2(5) . . ?
F5 C20 F5A 54.9(5) . . ?
F6 C20 S2 109.6(3) . . ?
F6 C20 F4A 92.8(6) . . ?
F6 C20 F5A 141.2(4) . . ?
F4A C20 S2 104.1(6) . . ?
F5A C20 S2 108.4(3) . . ?
F5A C20 F4A 85.5(6) . . ?
F6A C20 S2 126.6(11) . . ?
F6A C20 F4 112.0(11) . . ?
F6A C20 F5 75.6(13) . . ?
F6A C20 F6 28.3(13) . . ?
F6A C20 F4A 106.9(13) . . ?
F6A C20 F5A 116.3(12) . . ?

_olex2_date_sample_data_collection 2017-05-16
_olex2_date_sample_submission    2017-05-16
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.293
_oxdiff_exptl_absorpt_empirical_full_min 0.489

