# 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_19ma043_dv67
_database_code_depnum_ccdc_archive 'CCDC 2001555'
loop_
_audit_author_name
_audit_author_address
'Dr. Michal Andrzejewski'
;Departement fur Chemie und Biochemie, Universitat Bern, Chemische Kristallographie
Switzerland
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2019-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 Cl4 Fe2 N6 O2'
_chemical_formula_sum            'C24 H22 Cl4 Fe2 N6 O2'
_chemical_formula_weight         679.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H11 Cl2 Fe I N3 O'
_chemical_oxdiff_usercomment     DV67
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.4259(3)
_cell_length_b                   8.5641(3)
_cell_length_c                   10.8957(4)
_cell_angle_alpha                82.941(3)
_cell_angle_beta                 84.961(3)
_cell_angle_gamma                77.506(3)
_cell_volume                     670.04(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7837
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.7330
_cell_measurement_theta_min      1.8730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0232
0 1 1 0.0232
0 1 -1 0.1008
0 -1 1 0.1008
5 2 1 0.1540
-5 0 -4 0.1380
-3 2 -5 0.1194
-5 -3 0 0.1986

_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.119
_diffrn_reflns_theta_min         1.887
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00 112.00   1.00    4.00    --   27.42  77.00-150.00  128
  2  ω    -10.00 103.00   1.00    4.00    --   27.42  57.00   0.00  113
  3  ω     35.00 122.00   1.00    4.00    --   27.42 178.00   0.00   87
  4  ω    -10.00 103.00   1.00    4.00    --   27.42  57.00-180.00  113
  5  ω    -16.00 112.00   1.00    4.00    --   27.42  77.00  90.00  128
  6  ω     35.00 122.00   1.00    4.00    --   27.42 178.00  90.00   87
  7  ω    -54.00  83.00   1.00    4.00    --   27.42 -38.00 120.00  137
  8  ω    -16.00 112.00   1.00    4.00    --   27.42  77.00-120.00  128
  9  ω    -49.00  65.00   1.00    4.00    --   27.42 -57.00-120.00  114
 10  ω     35.00 122.00   1.00    4.00    --   27.42 178.00-150.00   87
 11  ω   -119.00 -64.00   1.00    4.00    --  -23.50 178.00 -90.00   55
 12  ω    -16.00 112.00   1.00    4.00    --   27.42  77.00   0.00  128
 13  ω     35.00 122.00   1.00    4.00    --   27.42 178.00 150.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0143997000
_diffrn_orient_matrix_UB_12      -0.0436381000
_diffrn_orient_matrix_UB_13      0.0584175000
_diffrn_orient_matrix_UB_21      -0.0328792000
_diffrn_orient_matrix_UB_22      0.0733140000
_diffrn_orient_matrix_UB_23      0.0265090000
_diffrn_orient_matrix_UB_31      -0.0912218000
_diffrn_orient_matrix_UB_32      -0.0004723000
_diffrn_orient_matrix_UB_33      -0.0143105000
_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_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2691
_reflns_number_total             3046
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+0.5110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.36967(4) 0.44938(3) 0.65100(2) 0.01962(9) Uani 1 1 d . . . . .
Cl1 Cl 0.09942(7) 0.63450(6) 0.67946(4) 0.02710(12) Uani 1 1 d . . . . .
Cl2 Cl 0.47126(6) 0.32149(6) 0.47146(4) 0.02251(11) Uani 1 1 d . . . . .
O1 O 0.2895(2) 0.1671(2) 0.98213(14) 0.0450(5) Uani 1 1 d . . . . .
N1 N 0.5592(2) 0.40586(19) 0.79136(14) 0.0209(3) Uani 1 1 d . . . . .
N2 N 0.2810(2) 0.25554(19) 0.77078(14) 0.0210(3) Uani 1 1 d . . . . .
N3 N -0.1428(2) 0.03968(19) 0.69157(15) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.7065(3) 0.4715(2) 0.79603(18) 0.0245(4) Uani 1 1 d . . . . .
H1 H 0.741463 0.535873 0.726857 0.029 Uiso 1 1 calc R . . . .
C2 C 0.8086(3) 0.4473(3) 0.89934(19) 0.0273(4) Uani 1 1 d . . . . .
H2 H 0.910664 0.494036 0.899237 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7568(3) 0.3527(3) 1.00282(19) 0.0277(4) Uani 1 1 d . . . . .
H3 H 0.822334 0.335828 1.073838 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6061(3) 0.2838(2) 0.99892(18) 0.0266(4) Uani 1 1 d . . . . .
H4 H 0.568789 0.219525 1.067356 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5110(3) 0.3115(2) 0.89196(17) 0.0215(4) Uani 1 1 d . . . . .
C6 C 0.3467(3) 0.2358(2) 0.88561(18) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.1431(3) 0.1795(2) 0.74874(17) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.0777(3) 0.0588(2) 0.83031(19) 0.0274(4) Uani 1 1 d . . . . .
H8 H 0.130509 0.023956 0.905782 0.033 Uiso 1 1 calc R . . . .
C9 C -0.0615(3) -0.0067(2) 0.79951(18) 0.0280(4) Uani 1 1 d . . . . .
H9 H -0.101633 -0.085754 0.854695 0.034 Uiso 1 1 calc R . . . .
C10 C -0.0820(3) 0.1519(2) 0.60936(19) 0.0252(4) Uani 1 1 d . . . . .
H10 H -0.136460 0.182497 0.534068 0.030 Uiso 1 1 calc R . . . .
C11 C 0.0579(3) 0.2207(2) 0.63516(18) 0.0241(4) Uani 1 1 d . . . . .
H11 H 0.097974 0.296439 0.576572 0.029 Uiso 1 1 calc R . . . .
C12 C -0.2941(3) -0.0341(3) 0.6626(2) 0.0316(5) Uani 1 1 d . . . . .
H12A H -0.369632 0.038043 0.603938 0.047 Uiso 1 1 calc GR . . . .
H12B H -0.367987 -0.055153 0.737136 0.047 Uiso 1 1 calc GR . . . .
H12C H -0.242907 -0.133246 0.627964 0.047 Uiso 1 1 calc GR . . . .


_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 Cl1 2.2961(6) . ?
Fe1 Cl2 2.6662(5) 2_666 ?
Fe1 Cl2 2.3464(5) . ?
Fe1 N1 2.1142(16) . ?
Fe1 N2 2.1639(15) . ?
O1 C6 1.229(2) . ?
N1 C1 1.341(2) . ?
N1 C5 1.350(2) . ?
N2 C6 1.361(2) . ?
N2 C7 1.378(2) . ?
N3 C9 1.346(3) . ?
N3 C10 1.354(2) . ?
N3 C12 1.476(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(3) . ?
C5 C6 1.511(3) . ?
C7 C8 1.418(3) . ?
C7 C11 1.411(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.365(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
Cl1 Fe1 Cl2 90.355(18) . 2_666 ?
Cl1 Fe1 Cl2 126.18(2) . . ?
Cl2 Fe1 Cl2 82.571(18) . 2_666 ?
N1 Fe1 Cl1 117.54(5) . . ?
N1 Fe1 Cl2 91.87(4) . 2_666 ?
N1 Fe1 Cl2 115.98(5) . . ?
N1 Fe1 N2 78.19(6) . . ?
N2 Fe1 Cl1 95.40(5) . . ?
N2 Fe1 Cl2 100.48(4) . . ?
N2 Fe1 Cl2 169.97(4) . 2_666 ?
Fe1 Cl2 Fe1 97.430(17) . 2_666 ?
C1 N1 Fe1 128.06(13) . . ?
C1 N1 C5 118.04(16) . . ?
C5 N1 Fe1 113.58(12) . . ?
C6 N2 Fe1 112.83(12) . . ?
C6 N2 C7 120.04(16) . . ?
C7 N2 Fe1 125.76(12) . . ?
C9 N3 C10 119.37(17) . . ?
C9 N3 C12 119.98(17) . . ?
C10 N3 C12 120.64(17) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.73(18) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.98(19) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.84(18) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.26(18) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.14(18) . . ?
N1 C5 C6 117.87(16) . . ?
C4 C5 C6 119.99(17) . . ?
O1 C6 N2 128.82(18) . . ?
O1 C6 C5 117.33(17) . . ?
N2 C6 C5 113.85(16) . . ?
N2 C7 C8 125.83(17) . . ?
N2 C7 C11 118.89(17) . . ?
C11 C7 C8 115.27(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.81(19) . . ?
C9 C8 H8 119.6 . . ?
N3 C9 C8 121.95(18) . . ?
N3 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
N3 C10 H10 119.4 . . ?
N3 C10 C11 121.10(18) . . ?
C11 C10 H10 119.4 . . ?
C7 C11 H11 119.3 . . ?
C10 C11 C7 121.45(18) . . ?
C10 C11 H11 119.3 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_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_19ma097_dv89
_database_code_depnum_ccdc_archive 'CCDC 2001558'
loop_
_audit_author_name
_audit_author_address
'Dr. Michal Andrzejewski'
;Departement fur Chemie und Biochemie, Universitat Bern, Chemische Kristallographie
Switzerland
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2019-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 Cl2 Fe N5 O2, 2(C2 H6 O S)'
_chemical_formula_sum            'C23 H29 Cl2 Fe N5 O4 S2'
_chemical_formula_weight         630.38
_chemical_melting_point          ?
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'
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'
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'

_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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.80925(5)
_cell_length_b                   18.68619(9)
_cell_length_c                   9.50696(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.6941(5)
_cell_angle_gamma                90
_cell_volume                     1384.422(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11929
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      77.2430
_cell_measurement_theta_min      4.6520
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.186
_exptl_absorpt_coefficient_mu    7.886
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
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            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0148
0 0 -1 0.0148
1 0 0 0.0704
-1 0 0 0.0704
0 -1 0 0.1439
4 -7 1 0.1014
-1 1 0 0.0812
1 1 0 0.0837
0 1 0 0.1768

_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15141
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.189
_diffrn_reflns_theta_min         4.661
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -5.00   0.50    0.25    --  -18.75 -32.00   8.00  174
  2  ω    -31.00  56.00   0.50    0.25    --  -18.75  32.00 167.00  174
  3  ω    -25.00  34.00   0.50    0.25    --   47.95 -32.00   8.00  118
  4  ω     35.00 122.00   0.50    0.25    --   47.95  32.00 167.00  174
  5  ω     95.00 174.00   0.50    1.00    --  107.75  32.00 167.00  158
  6  ω    -66.00  -9.00   0.50    0.25    --  -18.75 125.00-180.00  114
  7  ω    -26.00  23.00   0.50    0.25    --   47.95 -19.00-150.00   98
  8  ω     35.00 109.00   0.50    1.00    --  107.75 -94.00 120.00  148
  9  ω     35.00  68.00   0.50    1.00    --  107.75 -61.00 -60.00   66
 10  ω     35.00  68.00   0.50    1.00    --  107.75 -61.00-150.00   66
 11  ω     35.00  68.00   0.50    1.00    --  107.75 -61.00  60.00   66
 12  ω     35.00 102.00   0.50    1.00    --  107.75 -77.00-120.00  134
 13  ω     92.00 174.00   0.50    1.00    --  107.75  61.00-180.00  164
 14  ω     35.00  68.00   0.50    1.00    --  107.75 -61.00  90.00   66
 15  ω     35.00  68.00   0.50    1.00    --  107.75 -61.00 150.00   66
 16  ω     35.00 109.00   0.50    1.00    --  107.75 -94.00  60.00  148
 17  ω     35.00 109.00   0.50    1.00    --  107.75 -94.00 150.00  148
 18  ω     35.00 102.00   0.50    1.00    --  107.75 -77.00-150.00  134
 19  ω     35.00  68.00   0.50    1.00    --  107.75 -61.00   0.00   66
 20  ω     35.00 102.00   0.50    1.00    --  107.75 -77.00 -90.00  134
 21  ω     35.00  68.00   0.50    1.00    --  107.75 -61.00  30.00   66
 22  ω     94.00 174.00   0.50    1.00    --  107.75  15.00 -60.00  160
 23  ω     85.00 174.00   0.50    1.00    --  107.75  77.00-180.00  178
 24  ω     35.00  68.00   0.50    1.00    --  107.75 -61.00 -90.00   66
 25  ω     35.00 102.00   0.50    1.00    --  107.75 -77.00-180.00  134
 26  ω     35.00  68.00   0.50    1.00    --  107.75 -61.00-120.00   66
 27  ω     33.00  88.00   0.50    0.25    --   47.95  57.00-120.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0192695000
_diffrn_orient_matrix_UB_12      -0.0009936000
_diffrn_orient_matrix_UB_13      0.1622749000
_diffrn_orient_matrix_UB_21      0.1786267000
_diffrn_orient_matrix_UB_22      -0.0344771000
_diffrn_orient_matrix_UB_23      -0.0056879000
_diffrn_orient_matrix_UB_31      0.0824968000
_diffrn_orient_matrix_UB_32      0.0748816000
_diffrn_orient_matrix_UB_33      -0.0004400000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2927
_reflns_number_total             2995
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+1.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.49480(5) 0.250000 0.24418(4) 0.01987(12) Uani 1 2 d S T P . .
Cl1 Cl 0.20658(8) 0.250000 0.30383(7) 0.02568(15) Uani 1 2 d S T P . .
O1 O 0.54500(17) 0.36184(6) 0.29739(14) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.71501(18) 0.56117(7) 0.45458(15) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.6552(2) 0.50089(9) 0.38486(18) 0.0188(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51772(11) 0.250000 0.00674(7) 0.03759(18) Uani 1 2 d S T P . .
N2 N 0.71952(18) 0.43870(7) 0.43860(15) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.5367(2) 0.51156(10) 0.2682(2) 0.0250(4) Uani 1 1 d . . . . .
H2 H 0.491810 0.472149 0.218813 0.030 Uiso 1 1 calc R . . . .
N3 N 0.6893(3) 0.250000 0.4087(2) 0.0176(4) Uani 1 2 d S T P . .
C3 C 0.4866(3) 0.57931(11) 0.2264(2) 0.0310(4) Uani 1 1 d . . . . .
H3 H 0.406893 0.585419 0.150412 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5555(3) 0.63867(10) 0.2982(2) 0.0313(4) Uani 1 1 d . . . . .
H4 H 0.524893 0.684734 0.269287 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6683(2) 0.62809(9) 0.4114(2) 0.0256(4) Uani 1 1 d . . . . .
H5 H 0.714372 0.667466 0.460221 0.031 Uiso 1 1 calc R . . . .
C6 C 0.8345(2) 0.55521(10) 0.5811(2) 0.0263(4) Uani 1 1 d . . . . .
H6A H 0.807055 0.513287 0.633454 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.824004 0.596849 0.639038 0.039 Uiso 1 1 calc GR . . . .
H6C H 0.950021 0.551637 0.552844 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.6615(2) 0.37571(9) 0.39123(18) 0.0187(3) Uani 1 1 d . . . . .
C8 C 0.7461(2) 0.31219(8) 0.46387(18) 0.0186(3) Uani 1 1 d . . . . .
C9 C 0.8643(2) 0.31464(9) 0.57967(19) 0.0229(4) Uani 1 1 d . . . . .
H9 H 0.902466 0.358084 0.617702 0.027 Uiso 1 1 calc R . . . .
C10 C 0.9235(4) 0.250000 0.6367(3) 0.0261(5) Uani 1 2 d S T P . .
H10 H 1.003330 0.249999 0.713680 0.031 Uiso 1 2 calc RS T P . .
S1 S 1.03316(9) 0.37449(3) 0.94278(7) 0.04885(18) Uani 1 1 d . . . . .
O2 O 0.9649(3) 0.43019(10) 0.83947(18) 0.0543(5) Uani 1 1 d . . . . .
C11 C 1.2107(3) 0.41341(14) 1.0407(2) 0.0417(5) Uani 1 1 d . . . . .
H11A H 1.300158 0.423441 0.978786 0.063 Uiso 1 1 calc GR . . . .
H11B H 1.252747 0.380736 1.112789 0.063 Uiso 1 1 calc GR . . . .
H11C H 1.175357 0.457090 1.083317 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.8942(4) 0.3742(2) 1.0861(4) 0.0707(10) Uani 1 1 d . . . . .
H12A H 0.883470 0.422053 1.121389 0.106 Uiso 1 1 calc GR . . . .
H12B H 0.941727 0.343822 1.160065 0.106 Uiso 1 1 calc GR . . . .
H12C H 0.783112 0.356696 1.053457 0.106 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3563(7) . ?
Fe1 O1 2.1797(12) 4_565 ?
Fe1 O1 2.1797(12) . ?
Fe1 Cl2 2.2759(8) . ?
Fe1 N3 2.109(2) . ?
O1 C7 1.259(2) . ?
N1 C1 1.373(2) . ?
N1 C5 1.359(2) . ?
N1 C6 1.478(2) . ?
C1 N2 1.353(2) . ?
C1 C2 1.412(2) . ?
N2 C7 1.329(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(3) . ?
N3 C8 1.3387(19) . ?
N3 C8 1.3386(18) 4_565 ?
C3 H3 0.9300 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(3) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.504(2) . ?
C8 C9 1.391(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(2) . ?
C10 H10 0.9300 . ?
S1 O2 1.5049(18) . ?
S1 C11 1.775(2) . ?
S1 C12 1.796(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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 Cl1 96.00(4) . . ?
O1 Fe1 Cl1 96.00(4) 4_565 . ?
O1 Fe1 O1 146.97(7) 4_565 . ?
O1 Fe1 Cl2 101.87(4) 4_565 . ?
O1 Fe1 Cl2 101.87(4) . . ?
Cl2 Fe1 Cl1 112.09(3) . . ?
N3 Fe1 Cl1 118.37(6) . . ?
N3 Fe1 O1 73.60(3) . . ?
N3 Fe1 O1 73.60(3) . 4_565 ?
N3 Fe1 Cl2 129.54(6) . . ?
C7 O1 Fe1 118.21(11) . . ?
C1 N1 C6 120.53(14) . . ?
C5 N1 C1 122.19(15) . . ?
C5 N1 C6 117.28(15) . . ?
N1 C1 C2 116.64(15) . . ?
N2 C1 N1 114.58(15) . . ?
N2 C1 C2 128.78(16) . . ?
C7 N2 C1 121.50(15) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.10(17) . . ?
C3 C2 H2 119.4 . . ?
C8 N3 Fe1 119.67(10) . . ?
C8 N3 Fe1 119.67(10) 4_565 . ?
C8 N3 C8 120.5(2) 4_565 . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.86(19) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.80(17) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.36(17) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 N2 129.58(16) . . ?
O1 C7 C8 116.01(14) . . ?
N2 C7 C8 114.40(15) . . ?
N3 C8 C7 112.37(15) . . ?
N3 C8 C9 121.64(15) . . ?
C9 C8 C7 125.92(15) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.85(16) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 C9 120.5(2) 4_565 . ?
C9 C10 H10 119.7 . . ?
C9 C10 H10 119.7 4_565 . ?
O2 S1 C11 106.90(12) . . ?
O2 S1 C12 106.92(14) . . ?
C11 S1 C12 95.35(13) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_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_19MA093_DV91
_database_code_depnum_ccdc_archive 'CCDC 2001557'
loop_
_audit_author_name
_audit_author_address
'Dr. Michal Andrzejewski'
;Departement fur Chemie und Biochemie, Universitat Bern, Chemische Kristallographie
Switzerland
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2019-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 Cl2 Fe N5 O2, 2(C2 H6 O S)'
_chemical_formula_sum            'C23 H29 Cl2 Fe N5 O4 S2'
_chemical_formula_weight         630.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C184 H232 Cl16 Fe8 N40 O32 S16 '
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'
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'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.82730(10)
_cell_length_b                   13.99670(10)
_cell_length_c                   19.10800(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.4270(10)
_cell_angle_gamma                90
_cell_volume                     5545.27(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10246
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.8740
_cell_measurement_theta_min      3.9150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21839
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.175
_diffrn_reflns_theta_min         3.810
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 120.00   0.50    3.05    --   47.95  77.00 -30.00  174
  2  ω     89.00 144.00   0.50   12.00    --  107.11 131.00   0.00  110
  3  ω     91.00 162.00   0.50   12.00    --  107.11  61.00  90.00  142
  4  ω    113.00 140.00   0.50   12.00    --  107.11  30.00   0.00   54
  5  ω    147.00 173.00   0.50   12.00    --  107.11  30.00 -60.00   52
  6  ω    136.00 173.00   0.50   12.00    --  107.11  45.00-180.00   74
  7  ω    102.00 130.00   0.50   12.00    --  107.11  30.00 -60.00   56
  8  ω     40.00  67.00   0.50   12.00    --  107.11 -61.00 -30.00   54
  9  ω     40.00  68.00   0.50   12.00    --  107.11 -61.00   0.00   56
 10  ω     69.00  95.00   0.50   12.00    --  107.11 -94.00 -60.00   52
 11  ω     35.00  99.00   0.50    3.05    --   47.95-131.00 -70.00  128
 12  ω     35.00 122.00   0.50   12.00    --  107.11-131.00 -70.00  174
 13  ω     39.00 103.00   0.50    3.05    --   47.95-138.00 114.00  128
 14  ω     66.00 124.00   0.50   12.00    --  107.11-138.00 114.00  116
 15  ω     38.00 102.00   0.50   12.00    --  107.11 -77.00  90.00  128
 16  ω     36.00  68.00   0.50   12.00    --  107.11 -61.00 -60.00   64
 17  ω     35.00  68.00   0.50   12.00    --  107.11 -61.00-120.00   66
 18  ω     35.00  68.00   0.50   12.00    --  107.11 -61.00 -90.00   66
 19  ω    -16.00  35.00   0.50    3.05    --   47.95 -38.00-120.00  102
 20  ω    -25.00  16.00   0.50    3.05    --   47.95 -19.00   0.00   82
 21  ω    -18.00  40.00   0.50    3.05    --   47.95 -38.00  30.00  116
 22  ω    -69.00 -13.00   0.50    3.05    --  -18.75 131.00   0.00  112
 23  ω    -73.00 -16.00   0.50    3.05    --  -18.75 138.00 175.00  114
 24  ω     84.00 174.00   0.50   12.00    --  107.11 138.00 175.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0381944000
_diffrn_orient_matrix_UB_12      0.0902948000
_diffrn_orient_matrix_UB_13      -0.0162535000
_diffrn_orient_matrix_UB_21      0.0561012000
_diffrn_orient_matrix_UB_22      -0.0628963000
_diffrn_orient_matrix_UB_23      -0.0201601000
_diffrn_orient_matrix_UB_31      -0.0302233000
_diffrn_orient_matrix_UB_32      -0.0026354000
_diffrn_orient_matrix_UB_33      -0.0767362000
_diffrn_oxdiff_digest_frames     
;
018b58770624798f11a82cab6e467f61ef010096e0c
;
_diffrn_oxdiff_digest_hkl        
;
014153857bffa786bf98f7a4739739da6ad0ba
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5193
_reflns_number_total             5651
_reflns_odcompleteness_completeness 99.77
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.091
_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)+(0.0515P)²+3.3602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C35(H35), C14(H14), C27(H27), C28(H28), C16(H16),
 C31(H31), C15(H15), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C7(H7A,H7B,H7C), C11(H11A,H11B,
 H11C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.41539(2) 0.20960(2) 0.43035(2) 0.02152(9) Uani 1 1 d . . . . .
Cl2 Cl 0.32818(2) 0.30287(3) 0.45802(2) 0.02954(11) Uani 1 1 d . . . . .
Cl3 Cl 0.50422(2) 0.28728(3) 0.39238(2) 0.03168(11) Uani 1 1 d . . . . .
S4 S 0.35354(2) 0.57737(4) 0.38822(3) 0.03730(13) Uani 1 1 d . . . . .
S8 S 0.30571(3) 0.67133(4) 0.19696(3) 0.04254(14) Uani 1 1 d . . . . .
O19 O 0.47092(8) 0.06215(10) 0.62326(7) 0.0407(4) Uani 1 1 d . . . . .
N20 N 0.45074(7) 0.18900(10) 0.54416(7) 0.0223(3) Uani 1 1 d . . . . .
N12 N 0.40567(7) 0.06436(10) 0.44672(8) 0.0230(3) Uani 1 1 d . . . . .
N29 N 0.31536(7) 0.32828(12) 0.15536(8) 0.0269(3) Uani 1 1 d . . . . .
N23 N 0.36893(7) 0.15254(10) 0.32733(7) 0.0248(3) Uani 1 1 d . . . . .
N36 N 0.49456(7) 0.41661(11) 0.68145(8) 0.0276(3) Uani 1 1 d . . . . .
O22 O 0.33194(10) 0.00668(11) 0.27876(8) 0.0537(5) Uani 1 1 d . . . . .
O5 O 0.34498(9) 0.68127(12) 0.37457(9) 0.0511(4) Uani 1 1 d . . . . .
O9 O 0.35292(9) 0.59011(12) 0.20169(11) 0.0569(5) Uani 1 1 d . . . . .
C33 C 0.46813(8) 0.25980(13) 0.59173(9) 0.0227(3) Uani 1 1 d . . . . .
C13 C 0.42524(8) 0.02701(12) 0.50960(9) 0.0235(3) Uani 1 1 d . . . . .
C26 C 0.35043(8) 0.20644(12) 0.26877(9) 0.0238(3) Uani 1 1 d . . . . .
C18 C 0.45170(8) 0.09611(13) 0.56563(9) 0.0250(3) Uani 1 1 d . . . . .
C34 C 0.46638(9) 0.35521(13) 0.56724(9) 0.0264(4) Uani 1 1 d . . . . .
H34 H 0.4563 0.3670 0.5196 0.032 Uiso 1 1 calc R . . . .
C32 C 0.48689(9) 0.24883(13) 0.66463(9) 0.0281(4) Uani 1 1 d . . . . .
H32 H 0.4912 0.1879 0.6840 0.034 Uiso 1 1 calc R . . . .
C35 C 0.47914(9) 0.43053(13) 0.61185(9) 0.0294(4) Uani 1 1 d . . . . .
H35 H 0.4772 0.4924 0.5941 0.035 Uiso 1 1 calc R . . . .
C17 C 0.38076(9) 0.00781(12) 0.39449(9) 0.0254(3) Uani 1 1 d . . . . .
C14 C 0.42044(9) -0.07005(13) 0.52267(10) 0.0285(4) Uani 1 1 d . . . . .
H14 H 0.4335 -0.0950 0.5668 0.034 Uiso 1 1 calc R . . . .
C27 C 0.33134(9) 0.17134(14) 0.20020(9) 0.0286(4) Uani 1 1 d . . . . .
H27 H 0.3299 0.1058 0.1922 0.034 Uiso 1 1 calc R . . . .
C28 C 0.31503(9) 0.23283(14) 0.14599(9) 0.0294(4) Uani 1 1 d . . . . .
H28 H 0.3034 0.2082 0.1014 0.035 Uiso 1 1 calc R . . . .
C21 C 0.35840(10) 0.05689(13) 0.32608(10) 0.0297(4) Uani 1 1 d . . . . .
C16 C 0.37508(10) -0.08996(13) 0.40338(10) 0.0308(4) Uani 1 1 d . . . . .
H16 H 0.3578 -0.1285 0.3666 0.037 Uiso 1 1 calc R . . . .
C31 C 0.49876(10) 0.32713(15) 0.70660(9) 0.0313(4) Uani 1 1 d . . . . .
H31 H 0.5102 0.3180 0.7544 0.038 Uiso 1 1 calc R . . . .
C15 C 0.39576(10) -0.12911(13) 0.46847(10) 0.0322(4) Uani 1 1 d . . . . .
H15 H 0.3930 -0.1947 0.4756 0.039 Uiso 1 1 calc R . . . .
C30 C 0.29384(10) 0.39179(15) 0.09657(10) 0.0336(4) Uani 1 1 d . . . . .
H30A H 0.3064 0.3654 0.0536 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.3133 0.4535 0.1043 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.2477 0.3980 0.0934 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.33439(10) 0.36506(14) 0.21968(9) 0.0307(4) Uani 1 1 d . . . . .
H24 H 0.3356 0.4310 0.2258 0.037 Uiso 1 1 calc R . . . .
C25 C 0.35178(10) 0.30693(13) 0.27531(10) 0.0303(4) Uani 1 1 d . . . . .
H25 H 0.3649 0.3341 0.3188 0.036 Uiso 1 1 calc R . . . .
C37 C 0.50654(11) 0.49873(16) 0.72939(10) 0.0383(5) Uani 1 1 d . . . . .
H37A H 0.5205 0.5525 0.7036 0.058 Uiso 1 1 calc GR . . . .
H37B H 0.5394 0.4823 0.7660 0.058 Uiso 1 1 calc GR . . . .
H37C H 0.4675 0.5147 0.7497 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.27692(11) 0.52298(15) 0.36730(12) 0.0410(5) Uani 1 1 d . . . . .
H7A H 0.2450 0.5562 0.3910 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.2787 0.4574 0.3821 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.2657 0.5259 0.3174 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.35130(12) 0.77679(16) 0.21775(13) 0.0430(5) Uani 1 1 d . . . . .
H11A H 0.3702 0.7734 0.2655 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.3235 0.8315 0.2121 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.3848 0.7823 0.1868 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.35725(13) 0.56473(18) 0.48165(13) 0.0509(6) Uani 1 1 d . . . . .
H6A H 0.3962 0.5936 0.5028 0.076 Uiso 1 1 calc GR . . . .
H6B H 0.3569 0.4981 0.4936 0.076 Uiso 1 1 calc GR . . . .
H6C H 0.3206 0.5957 0.4987 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.28745(15) 0.6945(2) 0.10527(15) 0.0603(7) Uani 1 1 d . . . . .
H10A H 0.3261 0.7132 0.0852 0.090 Uiso 1 1 calc GR . . . .
H10B H 0.2562 0.7449 0.0991 0.090 Uiso 1 1 calc GR . . . .
H10C H 0.2703 0.6377 0.0823 0.090 Uiso 1 1 calc GR . . . .


_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 Cl2 2.3377(5) . ?
Fe1 Cl3 2.3205(5) . ?
Fe1 N20 2.2476(14) . ?
Fe1 N12 2.0696(14) . ?
Fe1 N23 2.2559(14) . ?
S4 O5 1.4853(17) . ?
S4 C7 1.779(2) . ?
S4 C6 1.788(2) . ?
S8 O9 1.5001(17) . ?
S8 C11 1.780(2) . ?
S8 C10 1.787(3) . ?
O19 C18 1.231(2) . ?
N20 C33 1.370(2) . ?
N20 C18 1.363(2) . ?
N12 C13 1.338(2) . ?
N12 C17 1.339(2) . ?
N29 C28 1.348(3) . ?
N29 C30 1.469(2) . ?
N29 C24 1.357(2) . ?
N23 C26 1.374(2) . ?
N23 C21 1.357(2) . ?
N36 C35 1.352(2) . ?
N36 C31 1.341(3) . ?
N36 C37 1.476(2) . ?
O22 C21 1.233(2) . ?
C33 C34 1.414(2) . ?
C33 C32 1.419(2) . ?
C13 C18 1.508(2) . ?
C13 C14 1.387(2) . ?
C26 C27 1.420(2) . ?
C26 C25 1.412(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.366(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.367(3) . ?
C35 H35 0.9300 . ?
C17 C21 1.511(2) . ?
C17 C16 1.385(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.365(3) . ?
C28 H28 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.390(3) . ?
C31 H31 0.9300 . ?
C15 H15 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.360(3) . ?
C25 H25 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
Cl3 Fe1 Cl2 117.94(2) . . ?
N20 Fe1 Cl2 92.47(4) . . ?
N20 Fe1 Cl3 99.48(4) . . ?
N20 Fe1 N23 150.83(5) . . ?
N12 Fe1 Cl2 115.16(4) . . ?
N12 Fe1 Cl3 126.85(4) . . ?
N12 Fe1 N20 75.85(5) . . ?
N12 Fe1 N23 75.18(5) . . ?
N23 Fe1 Cl2 96.70(4) . . ?
N23 Fe1 Cl3 100.48(4) . . ?
O5 S4 C7 106.82(11) . . ?
O5 S4 C6 105.38(11) . . ?
C7 S4 C6 97.77(12) . . ?
O9 S8 C11 106.39(11) . . ?
O9 S8 C10 105.90(12) . . ?
C11 S8 C10 97.36(13) . . ?
C33 N20 Fe1 126.23(11) . . ?
C18 N20 Fe1 114.06(11) . . ?
C18 N20 C33 119.66(14) . . ?
C13 N12 Fe1 119.58(12) . . ?
C13 N12 C17 120.12(15) . . ?
C17 N12 Fe1 120.30(12) . . ?
C28 N29 C30 120.06(15) . . ?
C28 N29 C24 119.59(16) . . ?
C24 N29 C30 120.34(16) . . ?
C26 N23 Fe1 125.47(11) . . ?
C21 N23 Fe1 114.83(11) . . ?
C21 N23 C26 119.68(15) . . ?
C35 N36 C37 120.57(16) . . ?
C31 N36 C35 119.23(16) . . ?
C31 N36 C37 120.21(16) . . ?
N20 C33 C34 117.81(15) . . ?
N20 C33 C32 127.16(16) . . ?
C34 C33 C32 115.02(16) . . ?
N12 C13 C18 116.54(15) . . ?
N12 C13 C14 121.57(16) . . ?
C14 C13 C18 121.89(15) . . ?
N23 C26 C27 126.42(16) . . ?
N23 C26 C25 118.24(16) . . ?
C25 C26 C27 115.32(16) . . ?
O19 C18 N20 129.18(17) . . ?
O19 C18 C13 116.97(16) . . ?
N20 C18 C13 113.84(14) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.66(16) . . ?
C35 C34 H34 119.2 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.47(17) . . ?
C31 C32 H32 119.8 . . ?
N36 C35 C34 121.10(17) . . ?
N36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
N12 C17 C21 116.23(15) . . ?
N12 C17 C16 121.61(16) . . ?
C16 C17 C21 122.16(16) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.55(17) . . ?
C15 C14 H14 120.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.65(17) . . ?
C28 C27 H27 119.7 . . ?
N29 C28 C27 121.77(16) . . ?
N29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
N23 C21 C17 113.42(15) . . ?
O22 C21 N23 129.47(18) . . ?
O22 C21 C17 117.06(17) . . ?
C17 C16 H16 120.8 . . ?
C17 C16 C15 118.44(17) . . ?
C15 C16 H16 120.8 . . ?
N36 C31 C32 122.43(16) . . ?
N36 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C14 C15 C16 119.70(17) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N29 C30 H30A 109.5 . . ?
N29 C30 H30B 109.5 . . ?
N29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N29 C24 H24 119.5 . . ?
N29 C24 C25 120.96(18) . . ?
C25 C24 H24 119.5 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.67(17) . . ?
C24 C25 H25 119.2 . . ?
N36 C37 H37A 109.5 . . ?
N36 C37 H37B 109.5 . . ?
N36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S4 C7 H7A 109.5 . . ?
S4 C7 H7B 109.5 . . ?
S4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S8 C11 H11A 109.5 . . ?
S8 C11 H11B 109.5 . . ?
S8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S4 C6 H6A 109.5 . . ?
S4 C6 H6B 109.5 . . ?
S4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S8 C10 H10A 109.5 . . ?
S8 C10 H10B 109.5 . . ?
S8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N20 C33 C34 -2.6(2) . . . . ?
Fe1 N20 C33 C32 175.96(14) . . . . ?
Fe1 N20 C18 O19 176.59(17) . . . . ?
Fe1 N20 C18 C13 -3.32(19) . . . . ?
Fe1 N12 C13 C18 1.8(2) . . . . ?
Fe1 N12 C13 C14 -179.14(13) . . . . ?
Fe1 N12 C17 C21 -2.5(2) . . . . ?
Fe1 N12 C17 C16 178.44(14) . . . . ?
Fe1 N23 C26 C27 168.59(14) . . . . ?
Fe1 N23 C26 C25 -9.5(2) . . . . ?
Fe1 N23 C21 O22 176.9(2) . . . . ?
Fe1 N23 C21 C17 -0.5(2) . . . . ?
N20 C33 C34 C35 175.96(18) . . . . ?
N20 C33 C32 C31 -175.51(18) . . . . ?
N12 C13 C18 O19 -178.71(17) . . . . ?
N12 C13 C18 N20 1.2(2) . . . . ?
N12 C13 C14 C15 1.2(3) . . . . ?
N12 C17 C21 N23 1.9(2) . . . . ?
N12 C17 C21 O22 -175.91(19) . . . . ?
N12 C17 C16 C15 0.2(3) . . . . ?
N29 C24 C25 C26 -0.4(3) . . . . ?
N23 C26 C27 C28 -178.89(18) . . . . ?
N23 C26 C25 C24 179.76(18) . . . . ?
C33 N20 C18 O19 -5.8(3) . . . . ?
C33 N20 C18 C13 174.29(15) . . . . ?
C33 C34 C35 N36 0.6(3) . . . . ?
C33 C32 C31 N36 -1.2(3) . . . . ?
C13 N12 C17 C21 178.41(16) . . . . ?
C13 N12 C17 C16 -0.6(3) . . . . ?
C13 C14 C15 C16 -1.6(3) . . . . ?
C26 N23 C21 O22 -2.0(3) . . . . ?
C26 N23 C21 C17 -179.43(16) . . . . ?
C26 C27 C28 N29 -1.1(3) . . . . ?
C18 N20 C33 C34 -179.94(16) . . . . ?
C18 N20 C33 C32 -1.3(3) . . . . ?
C18 C13 C14 C15 -179.86(17) . . . . ?
C34 C33 C32 C31 3.1(3) . . . . ?
C32 C33 C34 C35 -2.8(3) . . . . ?
C35 N36 C31 C32 -1.2(3) . . . . ?
C17 N12 C13 C18 -179.09(15) . . . . ?
C17 N12 C13 C14 -0.1(3) . . . . ?
C17 C16 C15 C14 0.9(3) . . . . ?
C14 C13 C18 O19 2.3(3) . . . . ?
C14 C13 C18 N20 -177.82(16) . . . . ?
C27 C26 C25 C24 1.5(3) . . . . ?
C28 N29 C24 C25 -1.5(3) . . . . ?
C21 N23 C26 C27 -12.6(3) . . . . ?
C21 N23 C26 C25 169.32(18) . . . . ?
C21 C17 C16 C15 -178.80(18) . . . . ?
C16 C17 C21 N23 -179.05(18) . . . . ?
C16 C17 C21 O22 3.1(3) . . . . ?
C31 N36 C35 C34 1.5(3) . . . . ?
C30 N29 C28 C27 -176.41(18) . . . . ?
C30 N29 C24 C25 177.14(18) . . . . ?
C24 N29 C28 C27 2.2(3) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C37 N36 C35 C34 -178.36(18) . . . . ?
C37 N36 C31 C32 178.70(19) . . . . ?

_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 3.013
_oxdiff_exptl_absorpt_empirical_full_min 0.455
####################################################################### 
# 
# 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_19ma034c_dv66
_database_code_depnum_ccdc_archive 'CCDC 2001556'
loop_
_audit_author_name
_audit_author_address
'Dr. Michal Andrzejewski'
;Departement fur Chemie und Biochemie, Universitat Bern, Chemische Kristallographie
Switzerland
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C27 H26 Cl Fe N6 O'
_chemical_formula_sum            'C27 H26 Cl Fe I N6 O'
_chemical_formula_weight         668.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.64797(16)
_cell_length_b                   15.77189(15)
_cell_length_c                   9.27194(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.2461(8)
_cell_angle_gamma                90
_cell_volume                     2850.29(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13267
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      27.3910
_cell_measurement_theta_min      1.6470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0213
-1 0 0 0.0213
0 -1 0 0.1033
0 1 0 0.1123
3 4 -5 0.1001
2 -1 -5 0.1292
-3 1 5 0.1032

_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.156
_diffrn_reflns_theta_min         1.661
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00 112.00   1.00   18.00    --   27.42  77.00-180.00  128
  2  ω     35.00 122.00   1.00   18.00    --   27.42 178.00  90.00   87
  3  ω     35.00 122.00   1.00   18.00    --   27.42 178.00 -90.00   87
  4  ω    -49.00  65.00   1.00   18.00    --   27.42 -57.00  90.00  114
  5  ω    -10.00 103.00   1.00   18.00    --   27.42  57.00 -30.00  113
  6  ω    -54.00  27.00   1.00   18.00    --   27.42 -38.00-150.00   81
  7  ω    -10.00 103.00   1.00   18.00    --   27.42  57.00  60.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0321229000
_diffrn_orient_matrix_UB_12      -0.0201671000
_diffrn_orient_matrix_UB_13      -0.0193532000
_diffrn_orient_matrix_UB_21      -0.0165639000
_diffrn_orient_matrix_UB_22      0.0400286000
_diffrn_orient_matrix_UB_23      -0.0031275000
_diffrn_orient_matrix_UB_31      0.0042677000
_diffrn_orient_matrix_UB_32      0.0035681000
_diffrn_orient_matrix_UB_33      -0.0745970000
_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_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5462
_reflns_number_total             6497
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.044
_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)+(0.0345P)²+1.6337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I1 I 0.49607(2) 0.59933(2) 0.75712(2) 0.04330(7) Uani 1 1 d . . . . .
Fe1 Fe 0.82140(2) 0.47607(2) 0.74680(4) 0.03794(10) Uani 1 1 d . . . . .
Cl1 Cl 0.91147(4) 0.40153(5) 0.89166(8) 0.05153(18) Uani 1 1 d . . . . .
O1 O 0.75718(9) 0.55469(11) 0.60785(19) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.86656(11) 0.60244(14) 0.7819(3) 0.0425(5) Uani 1 1 d . . . . .
N2 N 0.74178(12) 0.68984(14) 0.5104(3) 0.0442(5) Uani 1 1 d . . . . .
N3 N 0.55144(12) 0.65509(13) 0.2653(2) 0.0400(5) Uani 1 1 d . . . . .
N4 N 0.87595(11) 0.44592(14) 0.5502(2) 0.0417(5) Uani 1 1 d . . . . .
N5 N 0.75016(11) 0.37122(15) 0.6852(2) 0.0407(5) Uani 1 1 d . . . . .
N6 N 0.75987(11) 0.49937(15) 0.9306(2) 0.0426(5) Uani 1 1 d . . . . .
C1 C 0.92057(15) 0.6242(2) 0.8779(4) 0.0522(7) Uani 1 1 d . . . . .
H1 H 0.942895 0.582526 0.937102 0.063 Uiso 1 1 calc R . . . .
C2 C 0.94382(18) 0.7062(2) 0.8913(4) 0.0724(11) Uani 1 1 d . . . . .
H2 H 0.980780 0.719888 0.960164 0.087 Uiso 1 1 calc R . . . .
C3 C 0.9125(2) 0.7672(2) 0.8032(5) 0.0839(13) Uani 1 1 d . . . . .
H3 H 0.928810 0.822579 0.809332 0.101 Uiso 1 1 calc R . . . .
C4 C 0.85579(17) 0.7465(2) 0.7039(4) 0.0642(9) Uani 1 1 d . . . . .
H4 H 0.833219 0.787563 0.643758 0.077 Uiso 1 1 calc R . . . .
C5 C 0.83400(14) 0.66293(17) 0.6973(3) 0.0441(7) Uani 1 1 d . . . . .
C6 C 0.77230(13) 0.63272(17) 0.5982(3) 0.0393(6) Uani 1 1 d . . . . .
C7 C 0.67940(14) 0.67309(16) 0.4300(3) 0.0400(6) Uani 1 1 d . . . . .
C8 C 0.66407(16) 0.7095(2) 0.2921(4) 0.0579(8) Uani 1 1 d . . . . .
H8 H 0.697421 0.741195 0.253672 0.069 Uiso 1 1 calc R . . . .
C9 C 0.60165(16) 0.6995(2) 0.2133(3) 0.0565(8) Uani 1 1 d . . . . .
H9 H 0.593269 0.723853 0.121398 0.068 Uiso 1 1 calc R . . . .
C10 C 0.56414(14) 0.61960(17) 0.3977(3) 0.0387(6) Uani 1 1 d . . . . .
H10 H 0.529430 0.589330 0.434104 0.046 Uiso 1 1 calc R . . . .
C11 C 0.62599(13) 0.62661(17) 0.4797(3) 0.0374(6) Uani 1 1 d . . . . .
H11 H 0.633203 0.600296 0.570084 0.045 Uiso 1 1 calc R . . . .
C12 C 0.48318(16) 0.64847(19) 0.1796(3) 0.0512(7) Uani 1 1 d . . . . .
H12A H 0.459216 0.600606 0.212572 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.488329 0.641246 0.078710 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.457547 0.699246 0.191588 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.90237(17) 0.5048(2) 0.4710(3) 0.0537(7) Uani 1 1 d . . . . .
H13 H 0.900027 0.561109 0.499613 0.064 Uiso 1 1 calc R . . . .
C14 C 0.93324(19) 0.4868(2) 0.3480(4) 0.0658(9) Uani 1 1 d . . . . .
H14 H 0.951311 0.529915 0.296015 0.079 Uiso 1 1 calc R . . . .
C15 C 0.93649(18) 0.4049(2) 0.3053(4) 0.0636(9) Uani 1 1 d . . . . .
H15 H 0.955533 0.391053 0.221499 0.076 Uiso 1 1 calc R . . . .
C16 C 0.91161(17) 0.3434(2) 0.3865(4) 0.0603(9) Uani 1 1 d . . . . .
H16 H 0.914006 0.286697 0.360187 0.072 Uiso 1 1 calc R . . . .
C17 C 0.88262(16) 0.3666(2) 0.5088(4) 0.0528(7) Uani 1 1 d . . . . .
H17 H 0.866920 0.323814 0.565321 0.063 Uiso 1 1 calc R . . . .
C18 C 0.75793(16) 0.2979(2) 0.7565(3) 0.0571(8) Uani 1 1 d . . . . .
H18 H 0.794380 0.292380 0.830244 0.068 Uiso 1 1 calc R . . . .
C19 C 0.71450(18) 0.2297(2) 0.7261(4) 0.0660(9) Uani 1 1 d . . . . .
H19 H 0.722744 0.178957 0.776267 0.079 Uiso 1 1 calc R . . . .
C20 C 0.65912(16) 0.2376(2) 0.6214(3) 0.0578(8) Uani 1 1 d . . . . .
H20 H 0.629095 0.192513 0.599073 0.069 Uiso 1 1 calc R . . . .
C21 C 0.64923(16) 0.3131(2) 0.5509(3) 0.0564(8) Uani 1 1 d . . . . .
H21 H 0.611487 0.320889 0.480960 0.068 Uiso 1 1 calc R . . . .
C22 C 0.69590(15) 0.37822(19) 0.5844(3) 0.0457(6) Uani 1 1 d . . . . .
H22 H 0.688986 0.429130 0.534053 0.055 Uiso 1 1 calc R . . . .
C23 C 0.78918(15) 0.4993(2) 1.0700(3) 0.0543(8) Uani 1 1 d . . . . .
H23 H 0.836774 0.496710 1.088111 0.065 Uiso 1 1 calc R . . . .
C24 C 0.75235(16) 0.5029(2) 1.1878(3) 0.0584(8) Uani 1 1 d . . . . .
H24 H 0.774773 0.503611 1.282324 0.070 Uiso 1 1 calc R . . . .
C25 C 0.68166(15) 0.50548(19) 1.1618(3) 0.0507(7) Uani 1 1 d . . . . .
H25 H 0.655396 0.505676 1.238494 0.061 Uiso 1 1 calc R . . . .
C26 C 0.65113(15) 0.5077(2) 1.0216(3) 0.0502(7) Uani 1 1 d . . . . .
H26 H 0.603622 0.510876 1.001159 0.060 Uiso 1 1 calc R . . . .
C27 C 0.69138(14) 0.50519(19) 0.9104(3) 0.0480(7) Uani 1 1 d . . . . .
H27 H 0.669632 0.507686 0.815364 0.058 Uiso 1 1 calc 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 Cl1 2.3914(8) . ?
Fe1 O1 2.0927(18) . ?
Fe1 N1 2.189(2) . ?
Fe1 N4 2.278(2) . ?
Fe1 N5 2.195(2) . ?
Fe1 N6 2.240(2) . ?
O1 C6 1.272(3) . ?
N1 C1 1.341(4) . ?
N1 C5 1.344(4) . ?
N2 C6 1.308(3) . ?
N2 C7 1.377(4) . ?
N3 C9 1.348(4) . ?
N3 C10 1.344(3) . ?
N3 C12 1.474(4) . ?
N4 C13 1.329(4) . ?
N4 C17 1.320(4) . ?
N5 C18 1.331(4) . ?
N5 C22 1.331(3) . ?
N6 C23 1.347(4) . ?
N6 C27 1.338(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C5 C6 1.504(4) . ?
C7 C8 1.400(4) . ?
C7 C11 1.405(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.355(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.354(4) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.354(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.356(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.360(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C27 H27 0.9300 . ?

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 Cl1 169.46(5) . . ?
O1 Fe1 N1 75.74(8) . . ?
O1 Fe1 N4 86.50(8) . . ?
O1 Fe1 N5 88.34(8) . . ?
O1 Fe1 N6 91.70(8) . . ?
N1 Fe1 Cl1 96.13(7) . . ?
N1 Fe1 N4 94.95(8) . . ?
N1 Fe1 N5 163.28(9) . . ?
N1 Fe1 N6 89.15(8) . . ?
N4 Fe1 Cl1 87.56(6) . . ?
N5 Fe1 Cl1 100.26(6) . . ?
N5 Fe1 N4 89.05(8) . . ?
N5 Fe1 N6 86.20(8) . . ?
N6 Fe1 Cl1 94.91(6) . . ?
N6 Fe1 N4 174.98(8) . . ?
C6 O1 Fe1 119.26(17) . . ?
C1 N1 Fe1 127.1(2) . . ?
C1 N1 C5 119.0(3) . . ?
C5 N1 Fe1 113.90(18) . . ?
C6 N2 C7 120.8(2) . . ?
C9 N3 C12 120.1(2) . . ?
C10 N3 C9 118.9(3) . . ?
C10 N3 C12 121.0(2) . . ?
C13 N4 Fe1 123.51(19) . . ?
C17 N4 Fe1 120.3(2) . . ?
C17 N4 C13 116.2(3) . . ?
C18 N5 Fe1 119.74(19) . . ?
C18 N5 C22 116.9(3) . . ?
C22 N5 Fe1 123.24(19) . . ?
C23 N6 Fe1 121.55(19) . . ?
C27 N6 Fe1 122.30(18) . . ?
C27 N6 C23 115.8(2) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(3) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 114.8(2) . . ?
C4 C5 C6 123.3(3) . . ?
O1 C6 N2 128.1(3) . . ?
O1 C6 C5 116.2(2) . . ?
N2 C6 C5 115.7(2) . . ?
N2 C7 C8 119.3(2) . . ?
N2 C7 C11 125.0(2) . . ?
C8 C7 C11 115.5(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
N3 C9 C8 121.4(3) . . ?
N3 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
N3 C10 H10 119.0 . . ?
N3 C10 C11 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C7 C11 H11 119.6 . . ?
C10 C11 C7 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13 118.2 . . ?
N4 C13 C14 123.6(3) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
N4 C17 C16 123.7(3) . . ?
N4 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N5 C18 H18 118.4 . . ?
N5 C18 C19 123.1(3) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
N5 C22 C21 123.0(3) . . ?
N5 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N6 C23 H23 118.2 . . ?
N6 C23 C24 123.6(3) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
N6 C27 C26 124.0(3) . . ?
N6 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
