# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tx16240_auto
_database_code_depnum_ccdc_archive 'CCDC 2385073'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H21 Cl2 Fe N3 O0.5'
_chemical_formula_sum            'C13 H20 Cl2 Fe N3.50 O0.12'
_chemical_formula_weight         354.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNFeCl
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'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.8062(4)
_cell_length_b                   10.1238(3)
_cell_length_c                   21.3450(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.579(3)
_cell_angle_gamma                90
_cell_volume                     3199.35(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5249
_cell_measurement_temperature    170.0(4)
_cell_measurement_theta_max      74.3140
_cell_measurement_theta_min      4.0940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
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    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.958
_diffrn_reflns_theta_min         4.143
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  13.00   0.50    0.47    --   46.69 -19.00-120.00   52
  2  ω     33.00 105.00   0.50    1.88    --  105.35 -77.00 -30.00  144
  3  ω     49.00  74.00   0.50    1.88    --  105.35 -61.00   0.00   50
  4  ω    -10.00  30.00   0.50    0.47    --   46.69 -19.00  60.00   80
  5  ω     95.00 137.00   0.50    1.88    --  105.35  45.00  30.00   84
  6  ω     93.00 157.00   0.50    1.88    --  105.35  97.00  77.00  128
  7  ω     91.00 161.00   0.50    1.88    --  105.35  45.00   0.00  140
  8  ω     46.00  71.00   0.50    1.88    --  105.35 -97.00 -29.00   50
  9  ω    -13.00  68.00   0.50    0.47    --   46.69 -97.00 -29.00  162
 10  ω    -14.00  26.00   0.50    0.47    --  -46.69  19.00-120.00   80
 11  ω    -65.00 -34.00   0.50    1.88    -- -104.50  61.00-180.00   62
 12  ω    -68.00 -43.00   0.50    1.88    -- -104.50  61.00-150.00   50
 13  ω    -58.00 -32.00   0.50    1.88    -- -104.50  61.00 -60.00   52
 14  ω    -10.00  18.00   0.50    0.47    --  -46.69  19.00  90.00   56
 15  ω    -73.00 -30.00   0.50    0.47    --  -46.69  97.00  77.00   86
 16  ω   -104.00 -65.00   0.50    1.88    -- -104.50 125.00 120.00   78
 17  ω   -105.00 -45.00   0.50    1.88    -- -104.50 125.00  90.00  120
 18  ω    -80.00 -33.00   0.50    1.88    -- -104.50  97.00  77.00   94
 19  ω   -107.00 -34.00   0.50    1.88    -- -104.50 125.00-180.00  146
 20  ω   -174.00-103.00   0.50    1.88    -- -104.50 -30.00-180.00  142
 21  ω   -154.00-129.00   0.50    1.88    -- -104.50 -97.00 -29.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0191178000
_diffrn_orient_matrix_UB_12      0.0718037000
_diffrn_orient_matrix_UB_13      0.0623552000
_diffrn_orient_matrix_UB_21      0.0389496000
_diffrn_orient_matrix_UB_22      -0.1286828000
_diffrn_orient_matrix_UB_23      0.0278816000
_diffrn_orient_matrix_UB_31      0.0944690000
_diffrn_orient_matrix_UB_32      0.0386847000
_diffrn_orient_matrix_UB_33      -0.0232732000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2886
_reflns_number_total             3203
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.052
_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)+(0.0875P)²+4.5422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1361
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 N2(H2), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C10(H10A,H10B), C7(H7A,H7B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C2(H2A)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_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 0.48972(3) 0.80448(5) 0.66724(2) 0.02294(17) Uani 1 1 d . . . . .
Cl1 Cl 0.60814(5) 0.63862(8) 0.66642(3) 0.0318(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57325(5) 0.96979(8) 0.61926(4) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.500000 0.8357(3) 0.750000 0.0264(6) Uani 1 2 d S T P . .
N1 N 0.44977(16) 0.7190(3) 0.57166(12) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.38087(16) 0.6600(3) 0.68197(12) 0.0250(5) Uani 1 1 d . . . . .
H2 H 0.387487 0.625523 0.725668 0.030 Uiso 1 1 calc R U . . .
N3 N 0.36804(17) 0.9394(3) 0.66548(12) 0.0293(6) Uani 1 1 d . . . . .
C5 C 0.40379(18) 0.6030(3) 0.57358(14) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.3914(2) 0.5468(3) 0.63877(14) 0.0266(6) Uani 1 1 d . . . . .
H9 H 0.448892 0.500998 0.650636 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3722(2) 0.5389(3) 0.52027(15) 0.0304(7) Uani 1 1 d . . . . .
C3 C 0.3905(2) 0.5973(4) 0.46266(15) 0.0345(7) Uani 1 1 d . . . . .
H3 H 0.371155 0.555768 0.424947 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3342(2) 0.9755(4) 0.60230(16) 0.0337(7) Uani 1 1 d . . . . .
H12A H 0.381992 1.020902 0.579277 0.051 Uiso 1 1 calc R U . . .
H12B H 0.281908 1.034203 0.606183 0.051 Uiso 1 1 calc R U . . .
H12C H 0.316274 0.895409 0.579600 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3164(2) 0.4445(4) 0.64103(17) 0.0355(7) Uani 1 1 d . . . . .
H8A H 0.257107 0.489018 0.637423 0.043 Uiso 1 1 calc R U . . .
H8B H 0.318870 0.397622 0.681724 0.043 Uiso 1 1 calc R U . . .
C1 C 0.4656(2) 0.7729(3) 0.51559(15) 0.0304(7) Uani 1 1 d . . . . .
H1 H 0.497958 0.853807 0.513839 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2987(2) 0.8657(4) 0.70092(16) 0.0333(7) Uani 1 1 d . . . . .
H11A H 0.239488 0.910194 0.696119 0.040 Uiso 1 1 calc R U . . .
H11B H 0.315054 0.865067 0.746003 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2917(2) 0.7252(4) 0.67710(16) 0.0324(7) Uani 1 1 d . . . . .
H10A H 0.247068 0.675826 0.702119 0.039 Uiso 1 1 calc R U . . .
H10B H 0.270921 0.725500 0.632881 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4369(2) 0.7159(4) 0.46035(16) 0.0358(7) Uani 1 1 d . . . . .
H2A H 0.448735 0.757224 0.421320 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3264(2) 0.3450(3) 0.58776(18) 0.0375(8) Uani 1 1 d . . . . .
H7A H 0.386073 0.301379 0.591017 0.045 Uiso 1 1 calc R U . . .
H7B H 0.279223 0.276095 0.591329 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3175(2) 0.4134(4) 0.52448(17) 0.0388(8) Uani 1 1 d . . . . .
H6A H 0.337278 0.351810 0.491305 0.047 Uiso 1 1 calc R U . . .
H6B H 0.253088 0.434483 0.516528 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3877(2) 1.0641(4) 0.69943(17) 0.0374(8) Uani 1 1 d . . . . .
H13A H 0.409252 1.043723 0.741908 0.056 Uiso 1 1 calc R U . . .
H13B H 0.332600 1.117397 0.701705 0.056 Uiso 1 1 calc R U . . .
H13C H 0.434312 1.113567 0.677109 0.056 Uiso 1 1 calc R 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 Cl1 2.4279(8) . ?
Fe1 Cl2 2.3249(9) . ?
Fe1 O1 1.7995(7) . ?
Fe1 N1 2.288(3) . ?
Fe1 N2 2.201(3) . ?
Fe1 N3 2.261(3) . ?
N1 C5 1.358(4) . ?
N1 C1 1.338(4) . ?
N2 H2 1.0000 . ?
N2 C9 1.480(4) . ?
N2 C10 1.478(4) . ?
N3 C12 1.480(4) . ?
N3 C11 1.483(4) . ?
N3 C13 1.483(4) . ?
C5 C9 1.516(4) . ?
C5 C4 1.387(4) . ?
C9 H9 1.0000 . ?
C9 C8 1.519(4) . ?
C4 C3 1.394(5) . ?
C4 C6 1.510(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.384(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.527(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.513(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C2 H2A 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.523(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
Cl2 Fe1 Cl1 96.15(3) . . ?
O1 Fe1 Cl1 94.28(7) . . ?
O1 Fe1 Cl2 105.42(9) . . ?
O1 Fe1 N1 163.78(10) . . ?
O1 Fe1 N2 91.79(10) . . ?
O1 Fe1 N3 88.27(9) . . ?
N1 Fe1 Cl1 84.97(7) . . ?
N1 Fe1 Cl2 90.76(7) . . ?
N2 Fe1 Cl1 94.10(7) . . ?
N2 Fe1 Cl2 159.18(7) . . ?
N2 Fe1 N1 72.13(9) . . ?
N2 Fe1 N3 79.58(10) . . ?
N3 Fe1 Cl1 173.27(8) . . ?
N3 Fe1 Cl2 89.16(8) . . ?
N3 Fe1 N1 90.85(9) . . ?
Fe1 O1 Fe1 159.8(2) . 2_656 ?
C5 N1 Fe1 115.2(2) . . ?
C1 N1 Fe1 126.7(2) . . ?
C1 N1 C5 118.1(3) . . ?
Fe1 N2 H2 107.5 . . ?
C9 N2 Fe1 110.11(17) . . ?
C9 N2 H2 107.5 . . ?
C10 N2 Fe1 110.3(2) . . ?
C10 N2 H2 107.5 . . ?
C10 N2 C9 113.7(2) . . ?
C12 N3 Fe1 115.3(2) . . ?
C12 N3 C11 111.1(3) . . ?
C12 N3 C13 107.3(3) . . ?
C11 N3 Fe1 104.10(19) . . ?
C11 N3 C13 108.2(3) . . ?
C13 N3 Fe1 110.70(19) . . ?
N1 C5 C9 114.7(3) . . ?
N1 C5 C4 123.0(3) . . ?
C4 C5 C9 122.3(3) . . ?
N2 C9 C5 107.2(2) . . ?
N2 C9 H9 107.2 . . ?
N2 C9 C8 115.3(3) . . ?
C5 C9 H9 107.2 . . ?
C5 C9 C8 112.4(3) . . ?
C8 C9 H9 107.2 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C6 121.4(3) . . ?
C3 C4 C6 121.3(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
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 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 C7 110.5(3) . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.6 . . ?
N3 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
N3 C11 C10 110.3(3) . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
N2 C10 C11 109.8(3) . . ?
N2 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2A 120.6 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 C8 110.6(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C4 C6 C7 113.2(3) . . ?
C4 C6 H6A 108.9 . . ?
C4 C6 H6B 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 N1 C5 C9 -3.1(3) . . . . ?
Fe1 N1 C5 C4 178.2(2) . . . . ?
Fe1 N1 C1 C2 -178.3(2) . . . . ?
Fe1 N2 C9 C5 -49.9(2) . . . . ?
Fe1 N2 C9 C8 -175.8(2) . . . . ?
Fe1 N2 C10 C11 -32.8(3) . . . . ?
Fe1 N3 C11 C10 -49.2(3) . . . . ?
Cl1 Fe1 O1 Fe1 -46.29(2) . . . 2_656 ?
Cl2 Fe1 O1 Fe1 -143.88(3) . . . 2_656 ?
N1 Fe1 O1 Fe1 40.4(3) . . . 2_656 ?
N1 C5 C9 N2 34.2(3) . . . . ?
N1 C5 C9 C8 161.8(3) . . . . ?
N1 C5 C4 C3 1.0(5) . . . . ?
N1 C5 C4 C6 -177.0(3) . . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
N2 Fe1 O1 Fe1 47.96(7) . . . 2_656 ?
N2 C9 C8 C7 170.9(3) . . . . ?
N3 Fe1 O1 Fe1 127.47(7) . . . 2_656 ?
N3 C11 C10 N2 57.1(3) . . . . ?
C5 N1 C1 C2 0.3(5) . . . . ?
C5 C9 C8 C7 47.7(4) . . . . ?
C5 C4 C3 C2 -1.3(5) . . . . ?
C5 C4 C6 C7 -18.0(5) . . . . ?
C9 N2 C10 C11 -157.1(3) . . . . ?
C9 C5 C4 C3 -177.6(3) . . . . ?
C9 C5 C4 C6 4.4(5) . . . . ?
C9 C8 C7 C6 -62.4(4) . . . . ?
C4 C5 C9 N2 -147.2(3) . . . . ?
C4 C5 C9 C8 -19.6(4) . . . . ?
C4 C3 C2 C1 1.1(5) . . . . ?
C3 C4 C6 C7 164.1(3) . . . . ?
C12 N3 C11 C10 75.5(3) . . . . ?
C8 C7 C6 C4 46.3(4) . . . . ?
C1 N1 C5 C9 178.2(3) . . . . ?
C1 N1 C5 C4 -0.5(4) . . . . ?
C10 N2 C9 C5 74.5(3) . . . . ?
C10 N2 C9 C8 -51.4(4) . . . . ?
C6 C4 C3 C2 176.7(3) . . . . ?
C13 N3 C11 C10 -167.0(3) . . . . ?

_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 2.946
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# 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_tx16045c_auto
_database_code_depnum_ccdc_archive 'CCDC 2385074'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C45 H45 Fe N9), Cl7 Fe2, 2(C H2 Cl2), 2(Cl)'
_chemical_formula_sum            'C92 H94 Cl13 Fe4 N18'
_chemical_formula_weight         2136.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNClFe
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'

_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                   12.3257(3)
_cell_length_b                   13.4312(3)
_cell_length_c                   15.1114(3)
_cell_angle_alpha                89.086(2)
_cell_angle_beta                 70.721(2)
_cell_angle_gamma                85.196(2)
_cell_volume                     2352.91(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15437
_cell_measurement_temperature    170.0(6)
_cell_measurement_theta_max      75.2150
_cell_measurement_theta_min      3.2710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.694
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32567
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.529
_diffrn_reflns_theta_min         3.098
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -44.00   0.50    0.82    --  -46.42 -48.00 -37.00  144
  2  ω    -43.00  -9.00   0.50    0.82    --  -46.42  48.00 109.00   68
  3  ω     33.00 118.00   0.50    0.82    --   46.42  48.00 109.00  170
  4  ω    -10.00  57.00   0.50    0.82    --   46.42 -48.00 -37.00  134
  5  ω   -171.00 -90.00   0.50    6.00    -- -104.50 -48.00 -37.00  162
  6  ω     91.00 173.00   0.50    6.00    --  105.35  48.00 109.00  164
  7  ω     -6.00  27.00   0.50    0.82    --  -46.42  48.00 109.00   66
  8  ω    -61.00 -34.00   0.50    0.82    --  -46.42 -41.00 179.78   54
  9  ω    -19.00  27.00   0.50    0.82    --  -46.42  19.00  60.00   92
 10  ω    -39.00  -4.00   0.50    0.82    --  -46.42  38.00-180.00   70
 11  ω      1.00  26.00   0.50    0.82    --  -46.42  38.00-180.00   50
 12  ω     52.00  80.00   0.50    0.82    --   46.42-125.00-180.00   56
 13  ω     20.00  88.00   0.50    0.82    --   46.42-125.00 -30.00  136
 14  ω    -12.00  30.00   0.50    0.82    --   46.42 -19.00-180.00   84
 15  ω    -63.00 -37.00   0.50    6.00    -- -104.50  61.00-150.00   52
 16  ω   -108.00 -83.00   0.50    6.00    -- -104.50 125.00   0.00   50
 17  ω   -110.00 -76.00   0.50    6.00    -- -104.50 125.00-120.00   68
 18  ω    -69.00 -43.00   0.50    6.00    -- -104.50 125.00-120.00   52
 19  ω   -174.00-102.00   0.50    6.00    -- -104.50 -64.00 -61.34  144
 20  ω    -67.00 -31.00   0.50    6.00    -- -104.50  61.00 -90.00   72
 21  ω   -109.00 -82.00   0.50    6.00    -- -104.50 125.00 -90.00   54
 22  ω    -67.00 -37.00   0.50    6.00    -- -104.50 140.00   8.66   60
 23  ω   -122.00 -95.00   0.50    6.00    -- -104.50 140.00   8.66   54
 24  ω   -123.00 -93.00   0.50    6.00    -- -104.50 140.00-157.52   60
 25  ω    -73.00 -38.00   0.50    6.00    -- -104.50 142.00  98.53   70
 26  ω    -92.00 -66.00   0.50    6.00    -- -104.50  77.00  30.00   52
 27  ω   -173.00-118.00   0.50    6.00    -- -104.50 -30.00-150.00  110
 28  ω    -65.00 -39.00   0.50    6.00    -- -104.50 125.00 -90.00   52
 29  ω   -122.00 -90.00   0.50    6.00    -- -104.50 142.00  98.53   64
 30  ω   -111.00 -37.00   0.50    6.00    -- -104.50 125.00 120.00  148
 31  ω    -62.00 -36.00   0.50    6.00    -- -104.50 125.00   0.00   52
 32  ω   -154.00-127.00   0.50    6.00    -- -104.50 -61.00  16.06   54
 33  ω    -65.00 -31.00   0.50    6.00    -- -104.50  61.00 150.00   68
 34  ω    137.00 162.00   0.50    6.00    --  105.35  30.00-120.00   50
 35  ω    103.00 134.00   0.50    6.00    --  105.35  30.00-120.00   62
 36  ω     33.00  99.00   0.50    6.00    --  105.35 -94.00 -30.00  132
 37  ω    115.00 177.00   0.50    6.00    --  105.35  30.00  30.00  124
 38  ω     41.00 102.00   0.50    6.00    --  105.35-125.00-120.00  122
 39  ω     35.00 103.00   0.50    6.00    --  105.35 -94.00  30.00  136
 40  ω     77.00 104.00   0.50    6.00    --  105.35 -77.00  60.00   54
 41  ω     34.00  71.00   0.50    6.00    --  105.35 -61.00-120.00   74
 42  ω     43.00  80.00   0.50    6.00    --  105.35 -77.00  90.00   74
 43  ω     33.00  68.00   0.50    6.00    --  105.35 -77.00  60.00   70
 44  ω     73.00 106.00   0.50    6.00    --  105.35 -77.00-120.00   66
 45  ω     35.00  66.00   0.50    6.00    --  105.35 -77.00-120.00   62
 46  ω     38.00  83.00   0.50    6.00    --  105.35 -77.00 -30.00   90
 47  ω     99.00 177.00   0.50    6.00    --  105.35  45.00   0.00  156
 48  ω     64.00 104.00   0.50    6.00    --  105.35 -94.00  60.00   80
 49  ω     34.00 109.00   0.50    6.00    --  105.35 -77.00 150.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0851371000
_diffrn_orient_matrix_UB_12      0.0139762000
_diffrn_orient_matrix_UB_13      0.0530776000
_diffrn_orient_matrix_UB_21      -0.0147253000
_diffrn_orient_matrix_UB_22      -0.1070314000
_diffrn_orient_matrix_UB_23      0.0376961000
_diffrn_orient_matrix_UB_31      0.1009474000
_diffrn_orient_matrix_UB_32      -0.0400010000
_diffrn_orient_matrix_UB_33      -0.0861876000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8162
_reflns_number_total             9496
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1334P)²+1.5046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N3(H3), N6(H6), N9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C23(H23A,H23B), C6(H6A,H6B), C22(H22A,H22B),
 C21(H21A,H21B), C38(H38A,H38B), C36(H36A,H36B), C46(H46A,H46B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C31(H31), C26(H26), C16(H16), C41(H41), C2(H2), C30(H30), C3(H3A),
 C45(H45), C15(H15), C11(H11), C42(H42), C12(H12), C17(H17), C13(H13), C32(H32),
  C29(H29), C27(H27), C14(H14), C44(H44), C18(H18), C33(H33), C28(H28), C43(H43)
;
_atom_sites_solution_hydrogens   mixed
_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 0.65535(4) 0.23815(4) 0.70399(3) 0.02578(15) Uani 1 1 d . . . . .
Fe2 Fe 0.06944(6) 0.57859(5) 0.90855(4) 0.04252(18) Uani 1 1 d . . . . .
Cl1 Cl 0.63302(8) -0.10328(6) 0.67377(6) 0.0414(2) Uani 1 1 d . . . . .
Cl6 Cl 0.70094(10) 0.60926(9) 0.70369(8) 0.0553(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19013(9) 0.49058(9) 0.78636(8) 0.0588(3) Uani 1 1 d . . . . .
Cl3 Cl -0.06609(11) 0.66035(9) 0.86290(10) 0.0629(3) Uani 1 1 d . . . . .
Cl5 Cl 0.17643(13) 0.68206(12) 0.94973(10) 0.0740(4) Uani 1 1 d . . . . .
Cl7 Cl 0.93870(13) 0.60626(12) 0.58209(14) 0.0877(5) Uani 1 1 d . . . . .
N1 N 0.6662(2) 0.3252(2) 0.59548(19) 0.0275(5) Uani 1 1 d . . . . .
N7 N 0.5391(2) 0.3305(2) 0.7937(2) 0.0314(6) Uani 1 1 d . . . . .
N5 N 0.7874(2) 0.1497(2) 0.62803(19) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.5393(2) 0.1834(2) 0.66021(19) 0.0287(5) Uani 1 1 d . . . . .
N4 N 0.7815(2) 0.2955(2) 0.73609(19) 0.0298(6) Uani 1 1 d . . . . .
N8 N 0.6219(2) 0.1560(2) 0.81710(19) 0.0293(6) Uani 1 1 d . . . . .
N3 N 0.4724(2) 0.1018(2) 0.6978(2) 0.0304(6) Uani 1 1 d . . . . .
H3 H 0.450559 0.072900 0.655338 0.036 Uiso 1 1 d R U . . .
N6 N 0.7863(3) 0.0717(2) 0.5649(2) 0.0331(6) Uani 1 1 d . . . . .
H6 H 0.844102 0.025838 0.556808 0.040 Uiso 1 1 d R U . . .
N9 N 0.6661(3) 0.0561(2) 0.8246(2) 0.0363(6) Uani 1 1 d . . . . .
H9 H 0.615584 0.022535 0.866943 0.044 Uiso 1 1 d R U . . .
C5 C 0.5893(3) 0.3091(2) 0.5518(2) 0.0290(6) Uani 1 1 d . . . . .
C9 C 0.5170(3) 0.2274(2) 0.5904(2) 0.0277(6) Uani 1 1 d . . . . .
C25 C 0.7749(3) 0.1058(3) 0.4790(2) 0.0329(7) Uani 1 1 d . . . . .
C1 C 0.7398(3) 0.3945(3) 0.5601(2) 0.0331(7) Uani 1 1 d . . . . .
H1 H 0.794976 0.406503 0.589350 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5804(3) 0.3621(3) 0.4745(2) 0.0328(7) Uani 1 1 d . . . . .
C40 C 0.7761(3) 0.0441(3) 0.8353(2) 0.0331(7) Uani 1 1 d . . . . .
C20 C 0.8875(3) 0.2467(2) 0.6946(2) 0.0299(6) Uani 1 1 d . . . . .
C31 C 0.4989(3) 0.4226(3) 0.7776(3) 0.0367(7) Uani 1 1 d . . . . .
H31 H 0.521094 0.446197 0.715066 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8879(3) 0.1646(3) 0.6319(2) 0.0319(7) Uani 1 1 d . . . . .
C10 C 0.3793(3) 0.1222(3) 0.7822(2) 0.0335(7) Uani 1 1 d . . . . .
C35 C 0.5061(3) 0.2981(3) 0.8829(2) 0.0347(7) Uani 1 1 d . . . . .
C8 C 0.4307(3) 0.2005(3) 0.5470(2) 0.0331(7) Uani 1 1 d . . . . .
H8A H 0.363798 0.174752 0.595759 0.040 Uiso 1 1 calc R U . . .
H8B H 0.465733 0.147037 0.499366 0.040 Uiso 1 1 calc R U . . .
Cl4 Cl 0.000000 0.500000 1.000000 0.204(3) Uani 1 2 d S . P . .
C26 C 0.8355(3) 0.1841(3) 0.4293(3) 0.0381(8) Uani 1 1 d . . . . .
H26 H 0.884498 0.217695 0.453785 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7734(3) 0.3705(3) 0.7958(3) 0.0367(7) Uani 1 1 d . . . . .
H16 H 0.700299 0.405628 0.825020 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5523(3) 0.1969(3) 0.8944(2) 0.0355(7) Uani 1 1 d . . . . .
C7 C 0.3901(3) 0.2915(3) 0.5011(3) 0.0385(8) Uani 1 1 d . . . . .
H7A H 0.346597 0.341625 0.549979 0.046 Uiso 1 1 calc R U . . .
H7B H 0.337510 0.271284 0.468498 0.046 Uiso 1 1 calc R U . . .
C41 C 0.8180(3) 0.1154(3) 0.8784(2) 0.0361(7) Uani 1 1 d . . . . .
H41 H 0.773432 0.176768 0.900003 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7383(3) 0.4495(3) 0.4823(3) 0.0393(8) Uani 1 1 d . . . . .
H2 H 0.792689 0.497620 0.458278 0.047 Uiso 1 1 calc R U . . .
C19 C 0.9851(3) 0.2694(3) 0.7121(3) 0.0391(8) Uani 1 1 d . . . . .
C23 C 1.0006(3) 0.1071(3) 0.5808(3) 0.0399(8) Uani 1 1 d . . . . .
H23A H 1.000787 0.086753 0.518072 0.048 Uiso 1 1 calc R U . . .
H23B H 1.009347 0.045765 0.615880 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4321(3) 0.3553(4) 0.9583(3) 0.0468(9) Uani 1 1 d . . . . .
C30 C 0.7044(3) 0.0567(3) 0.4414(3) 0.0428(9) Uani 1 1 d . . . . .
H30 H 0.662406 0.003837 0.474571 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6581(3) 0.4346(3) 0.4396(3) 0.0395(8) Uani 1 1 d . . . . .
H3A H 0.655545 0.473144 0.386983 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4923(3) 0.3382(3) 0.4307(3) 0.0403(8) Uani 1 1 d . . . . .
H6A H 0.529063 0.291388 0.377280 0.048 Uiso 1 1 calc R U . . .
H6B H 0.464163 0.400295 0.406152 0.048 Uiso 1 1 calc R U . . .
C45 C 0.8416(4) -0.0465(3) 0.8046(3) 0.0446(9) Uani 1 1 d . . . . .
H45 H 0.813523 -0.095656 0.775143 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3482(3) 0.0445(3) 0.8450(3) 0.0416(8) Uani 1 1 d . . . . .
H15 H 0.391733 -0.018586 0.833388 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3158(3) 0.2149(3) 0.8001(3) 0.0373(7) Uani 1 1 d . . . . .
H11 H 0.336555 0.267760 0.756826 0.045 Uiso 1 1 calc R U . . .
C22 C 1.1018(3) 0.1694(3) 0.5698(3) 0.0440(9) Uani 1 1 d . . . . .
H22A H 1.174955 0.127618 0.541329 0.053 Uiso 1 1 calc R U . . .
H22B H 1.099197 0.225534 0.527114 0.053 Uiso 1 1 calc R U . . .
C42 C 0.9253(3) 0.0967(3) 0.8899(3) 0.0439(9) Uani 1 1 d . . . . .
H42 H 0.954038 0.145543 0.919159 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2212(3) 0.2294(4) 0.8825(3) 0.0475(9) Uani 1 1 d . . . . .
H12 H 0.178515 0.292781 0.895710 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8681(4) 0.3985(3) 0.8163(3) 0.0484(10) Uani 1 1 d . . . . .
H17 H 0.859876 0.452952 0.858041 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1895(4) 0.1520(4) 0.9447(3) 0.0547(11) Uani 1 1 d . . . . .
H13 H 0.124970 0.162063 1.000404 0.066 Uiso 1 1 calc R U . . .
C21 C 1.0990(3) 0.2105(4) 0.6635(3) 0.0476(9) Uani 1 1 d . . . . .
H21A H 1.110660 0.154577 0.703808 0.057 Uiso 1 1 calc R U . . .
H21B H 1.162694 0.254217 0.653613 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4265(4) 0.4842(3) 0.8487(3) 0.0469(9) Uani 1 1 d . . . . .
H32 H 0.399941 0.549302 0.835214 0.056 Uiso 1 1 calc R U . . .
C38 C 0.5168(4) 0.1508(4) 0.9896(3) 0.0487(10) Uani 1 1 d . . . . .
H38A H 0.453528 0.107692 0.995349 0.058 Uiso 1 1 calc R U . . .
H38B H 0.582885 0.108019 0.996588 0.058 Uiso 1 1 calc R U . . .
C29 C 0.6959(4) 0.0858(4) 0.3550(3) 0.0559(12) Uani 1 1 d . . . . .
H29 H 0.648808 0.051455 0.329158 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8233(4) 0.2121(4) 0.3438(3) 0.0490(10) Uani 1 1 d . . . . .
H27 H 0.863331 0.265967 0.310705 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2515(4) 0.0607(4) 0.9257(3) 0.0528(11) Uani 1 1 d . . . . .
H14 H 0.228402 0.007475 0.968102 0.063 Uiso 1 1 calc R U . . .
C44 C 0.9477(4) -0.0642(3) 0.8173(3) 0.0540(11) Uani 1 1 d . . . . .
H44 H 0.991758 -0.126132 0.797170 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9746(4) 0.3468(4) 0.7759(3) 0.0511(10) Uani 1 1 d . . . . .
H18 H 1.039705 0.363579 0.791190 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3932(4) 0.4500(4) 0.9393(3) 0.0542(11) Uani 1 1 d . . . . .
H33 H 0.343463 0.491658 0.988846 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7542(4) 0.1632(4) 0.3062(3) 0.0571(12) Uani 1 1 d . . . . .
H28 H 0.747100 0.182742 0.247523 0.069 Uiso 1 1 calc R U . . .
C36 C 0.3987(5) 0.3117(5) 1.0552(3) 0.0622(13) Uani 1 1 d . . . . .
H36A H 0.395360 0.365071 1.100736 0.075 Uiso 1 1 calc R U . . .
H36B H 0.320368 0.288716 1.071081 0.075 Uiso 1 1 calc R U . . .
C43 C 0.9905(4) 0.0068(4) 0.8589(4) 0.0532(10) Uani 1 1 d . . . . .
H43 H 1.064015 -0.005700 0.866164 0.064 Uiso 1 1 calc R U . . .
C46 C 0.8239(5) 0.6744(4) 0.6704(4) 0.0570(11) Uani 1 1 d . . . . .
H46A H 0.847778 0.685422 0.725691 0.068 Uiso 1 1 calc R U . . .
H46B H 0.806567 0.740556 0.645995 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4778(9) 0.2278(7) 1.0658(4) 0.116(4) Uani 1 1 d . . . . .
H37A H 0.439507 0.194023 1.125376 0.139 Uiso 1 1 calc R U . . .
H37B H 0.546959 0.255431 1.071922 0.139 Uiso 1 1 calc R 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 N1 1.974(3) . ?
Fe1 N7 1.975(3) . ?
Fe1 N5 1.965(3) . ?
Fe1 N2 1.959(3) . ?
Fe1 N4 1.989(3) . ?
Fe1 N8 1.965(3) . ?
Fe2 Cl2 2.2317(12) . ?
Fe2 Cl3 2.2140(13) . ?
Fe2 Cl5 2.2212(15) . ?
Fe2 Cl4 1.7551(6) . ?
Cl6 C46 1.738(5) . ?
Cl7 C46 1.788(5) . ?
N1 C5 1.354(4) . ?
N1 C1 1.334(5) . ?
N7 C31 1.342(5) . ?
N7 C35 1.350(5) . ?
N5 N6 1.432(4) . ?
N5 C24 1.292(5) . ?
N2 N3 1.424(4) . ?
N2 C9 1.297(4) . ?
N4 C20 1.363(4) . ?
N4 C16 1.338(4) . ?
N8 N9 1.422(4) . ?
N8 C39 1.297(5) . ?
N3 H3 0.8799 . ?
N3 C10 1.418(4) . ?
N6 H6 0.8799 . ?
N6 C25 1.416(5) . ?
N9 H9 0.8802 . ?
N9 C40 1.414(5) . ?
C5 C9 1.462(5) . ?
C5 C4 1.389(5) . ?
C9 C8 1.492(5) . ?
C25 C26 1.401(5) . ?
C25 C30 1.396(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(5) . ?
C4 C3 1.396(5) . ?
C4 C6 1.502(5) . ?
C40 C41 1.390(5) . ?
C40 C45 1.398(5) . ?
C20 C24 1.464(5) . ?
C20 C19 1.372(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C24 C23 1.501(5) . ?
C10 C15 1.390(5) . ?
C10 C11 1.395(5) . ?
C35 C39 1.459(5) . ?
C35 C34 1.395(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.525(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(6) . ?
C39 C38 1.499(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.530(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(6) . ?
C19 C21 1.513(5) . ?
C19 C18 1.398(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.522(5) . ?
C34 C33 1.381(7) . ?
C34 C36 1.507(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(6) . ?
C3 H3A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C44 1.385(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.400(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.516(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33 1.377(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.489(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.376(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(7) . ?
C14 H14 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.379(7) . ?
C18 H18 0.9500 . ?
C33 H33 0.9500 . ?
C28 H28 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.470(9) . ?
C43 H43 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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 N7 93.84(12) . . ?
N1 Fe1 N4 95.21(12) . . ?
N7 Fe1 N4 90.78(12) . . ?
N5 Fe1 N1 90.95(11) . . ?
N5 Fe1 N7 170.24(12) . . ?
N5 Fe1 N4 80.32(11) . . ?
N2 Fe1 N1 80.51(11) . . ?
N2 Fe1 N7 92.61(11) . . ?
N2 Fe1 N5 96.56(11) . . ?
N2 Fe1 N4 174.71(11) . . ?
N2 Fe1 N8 94.43(12) . . ?
N8 Fe1 N1 172.25(11) . . ?
N8 Fe1 N7 80.45(12) . . ?
N8 Fe1 N5 95.49(12) . . ?
N8 Fe1 N4 90.13(12) . . ?
Cl3 Fe2 Cl2 108.24(6) . . ?
Cl3 Fe2 Cl5 111.81(6) . . ?
Cl5 Fe2 Cl2 105.66(5) . . ?
Cl4 Fe2 Cl2 111.23(5) . . ?
Cl4 Fe2 Cl3 107.14(5) . . ?
Cl4 Fe2 Cl5 112.72(5) . . ?
C5 N1 Fe1 114.0(2) . . ?
C1 N1 Fe1 128.4(2) . . ?
C1 N1 C5 117.6(3) . . ?
C31 N7 Fe1 127.9(3) . . ?
C31 N7 C35 117.9(3) . . ?
C35 N7 Fe1 113.8(2) . . ?
N6 N5 Fe1 127.3(2) . . ?
C24 N5 Fe1 117.5(2) . . ?
C24 N5 N6 115.1(3) . . ?
N3 N2 Fe1 127.8(2) . . ?
C9 N2 Fe1 117.3(2) . . ?
C9 N2 N3 114.8(3) . . ?
C20 N4 Fe1 113.8(2) . . ?
C16 N4 Fe1 128.3(2) . . ?
C16 N4 C20 117.8(3) . . ?
N9 N8 Fe1 127.5(2) . . ?
C39 N8 Fe1 116.9(2) . . ?
C39 N8 N9 115.6(3) . . ?
N2 N3 H3 111.9 . . ?
C10 N3 N2 115.7(3) . . ?
C10 N3 H3 111.9 . . ?
N5 N6 H6 112.3 . . ?
C25 N6 N5 114.4(3) . . ?
C25 N6 H6 112.5 . . ?
N8 N9 H9 111.8 . . ?
C40 N9 N8 116.3(3) . . ?
C40 N9 H9 111.7 . . ?
N1 C5 C9 114.5(3) . . ?
N1 C5 C4 124.1(3) . . ?
C4 C5 C9 121.4(3) . . ?
N2 C9 C5 113.5(3) . . ?
N2 C9 C8 126.7(3) . . ?
C5 C9 C8 119.7(3) . . ?
C26 C25 N6 122.1(3) . . ?
C30 C25 N6 118.4(3) . . ?
C30 C25 C26 119.4(4) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(3) . . ?
C2 C1 H1 118.9 . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C6 120.0(3) . . ?
C3 C4 C6 123.1(3) . . ?
C41 C40 N9 123.1(3) . . ?
C41 C40 C45 119.7(4) . . ?
C45 C40 N9 117.1(3) . . ?
N4 C20 C24 114.1(3) . . ?
N4 C20 C19 123.5(3) . . ?
C19 C20 C24 122.4(3) . . ?
N7 C31 H31 118.8 . . ?
N7 C31 C32 122.4(4) . . ?
C32 C31 H31 118.8 . . ?
N5 C24 C20 114.2(3) . . ?
N5 C24 C23 127.2(3) . . ?
C20 C24 C23 118.6(3) . . ?
C15 C10 N3 117.8(3) . . ?
C15 C10 C11 120.4(3) . . ?
C11 C10 N3 121.8(3) . . ?
N7 C35 C39 114.6(3) . . ?
N7 C35 C34 123.2(4) . . ?
C34 C35 C39 122.3(4) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C9 C8 C7 110.5(3) . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
Fe2 Cl4 Fe2 180.0 2_567 . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.3 . . ?
N4 C16 H16 118.9 . . ?
N4 C16 C17 122.1(3) . . ?
C17 C16 H16 118.9 . . ?
N8 C39 C35 113.8(3) . . ?
N8 C39 C38 126.7(4) . . ?
C35 C39 C38 119.5(3) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C8 C7 C6 111.0(3) . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C20 C19 C21 119.9(4) . . ?
C20 C19 C18 117.9(3) . . ?
C18 C19 C21 122.2(4) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C24 C23 C22 111.3(3) . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C35 C34 C36 119.2(4) . . ?
C33 C34 C35 117.3(4) . . ?
C33 C34 C36 123.5(4) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.5(4) . . ?
C29 C30 H30 120.2 . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3A 120.3 . . ?
C4 C6 C7 111.8(3) . . ?
C4 C6 H6A 109.3 . . ?
C4 C6 H6B 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C40 C45 H45 120.2 . . ?
C44 C45 C40 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C10 C15 H15 120.6 . . ?
C10 C15 C14 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 C23 111.4(3) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C19 C21 C22 110.8(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32 120.5 . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C37 C38 C39 111.9(4) . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.4(4) . . ?
C28 C29 H29 119.3 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.3(4) . . ?
C13 C14 H14 119.3 . . ?
C45 C44 H44 119.5 . . ?
C43 C44 C45 121.0(4) . . ?
C43 C44 H44 119.5 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C34 C36 H36A 108.7 . . ?
C34 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 C34 114.1(4) . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
Cl6 C46 Cl7 110.5(3) . . ?
Cl6 C46 H46A 109.6 . . ?
Cl6 C46 H46B 109.6 . . ?
Cl7 C46 H46A 109.6 . . ?
Cl7 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C38 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C36 C37 C38 117.0(6) . . ?
C36 C37 H37A 108.0 . . ?
C36 C37 H37B 108.0 . . ?
H37A C37 H37B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C5 C9 -2.8(3) . . . . ?
Fe1 N1 C5 C4 179.4(3) . . . . ?
Fe1 N1 C1 C2 179.1(3) . . . . ?
Fe1 N7 C31 C32 -172.9(3) . . . . ?
Fe1 N7 C35 C39 -6.5(4) . . . . ?
Fe1 N7 C35 C34 174.6(3) . . . . ?
Fe1 N5 N6 C25 74.8(3) . . . . ?
Fe1 N5 C24 C20 0.5(4) . . . . ?
Fe1 N5 C24 C23 179.8(3) . . . . ?
Fe1 N2 N3 C10 76.1(3) . . . . ?
Fe1 N2 C9 C5 3.5(3) . . . . ?
Fe1 N2 C9 C8 -178.5(2) . . . . ?
Fe1 N4 C20 C24 2.4(4) . . . . ?
Fe1 N4 C20 C19 -175.4(3) . . . . ?
Fe1 N4 C16 C17 175.5(3) . . . . ?
Fe1 N8 N9 C40 83.1(3) . . . . ?
Fe1 N8 C39 C35 2.4(4) . . . . ?
Fe1 N8 C39 C38 -177.9(3) . . . . ?
N1 C5 C9 N2 -0.3(4) . . . . ?
N1 C5 C9 C8 -178.5(3) . . . . ?
N1 C5 C4 C3 1.4(5) . . . . ?
N1 C5 C4 C6 179.7(3) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
N7 C31 C32 C33 -0.6(6) . . . . ?
N7 C35 C39 N8 2.8(5) . . . . ?
N7 C35 C39 C38 -176.9(3) . . . . ?
N7 C35 C34 C33 -1.0(6) . . . . ?
N7 C35 C34 C36 179.0(4) . . . . ?
N5 N6 C25 C26 42.7(4) . . . . ?
N5 N6 C25 C30 -139.9(3) . . . . ?
N5 C24 C23 C22 156.3(4) . . . . ?
N2 N3 C10 C15 -148.9(3) . . . . ?
N2 N3 C10 C11 35.0(5) . . . . ?
N2 C9 C8 C7 154.1(3) . . . . ?
N4 C20 C24 N5 -1.9(4) . . . . ?
N4 C20 C24 C23 178.7(3) . . . . ?
N4 C20 C19 C21 179.3(4) . . . . ?
N4 C20 C19 C18 0.0(6) . . . . ?
N4 C16 C17 C18 -1.3(7) . . . . ?
N8 N9 C40 C41 29.2(5) . . . . ?
N8 N9 C40 C45 -154.0(3) . . . . ?
N8 C39 C38 C37 156.6(6) . . . . ?
N3 N2 C9 C5 -178.4(2) . . . . ?
N3 N2 C9 C8 -0.4(4) . . . . ?
N3 C10 C15 C14 -175.5(3) . . . . ?
N3 C10 C11 C12 176.8(3) . . . . ?
N6 N5 C24 C20 178.2(3) . . . . ?
N6 N5 C24 C23 -2.5(5) . . . . ?
N6 C25 C26 C27 178.1(3) . . . . ?
N6 C25 C30 C29 -177.1(3) . . . . ?
N9 N8 C39 C35 -178.1(3) . . . . ?
N9 N8 C39 C38 1.6(5) . . . . ?
N9 C40 C41 C42 177.3(3) . . . . ?
N9 C40 C45 C44 -177.0(4) . . . . ?
C5 N1 C1 C2 0.6(5) . . . . ?
C5 C9 C8 C7 -28.0(4) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C5 C4 C6 C7 25.4(5) . . . . ?
C9 N2 N3 C10 -101.7(3) . . . . ?
C9 C5 C4 C3 -176.2(3) . . . . ?
C9 C5 C4 C6 2.1(5) . . . . ?
C9 C8 C7 C6 54.8(4) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C25 C30 C29 C28 -1.1(6) . . . . ?
C1 N1 C5 C9 175.9(3) . . . . ?
C1 N1 C5 C4 -1.8(5) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C4 C5 C9 N2 177.5(3) . . . . ?
C4 C5 C9 C8 -0.7(5) . . . . ?
C40 C41 C42 C43 -0.3(6) . . . . ?
C40 C45 C44 C43 -0.8(7) . . . . ?
C20 N4 C16 C17 -0.4(5) . . . . ?
C20 C24 C23 C22 -24.4(5) . . . . ?
C20 C19 C21 C22 27.7(5) . . . . ?
C20 C19 C18 C17 -1.7(7) . . . . ?
C31 N7 C35 C39 179.3(3) . . . . ?
C31 N7 C35 C34 0.4(5) . . . . ?
C31 C32 C33 C34 0.0(7) . . . . ?
C24 N5 N6 C25 -102.6(3) . . . . ?
C24 C20 C19 C21 1.8(6) . . . . ?
C24 C20 C19 C18 -177.6(4) . . . . ?
C24 C23 C22 C21 53.8(5) . . . . ?
C10 C15 C14 C13 -1.7(6) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C35 N7 C31 C32 0.4(5) . . . . ?
C35 C39 C38 C37 -23.7(7) . . . . ?
C35 C34 C33 C32 0.7(7) . . . . ?
C35 C34 C36 C37 20.3(8) . . . . ?
C8 C7 C6 C4 -54.0(4) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C16 N4 C20 C24 178.9(3) . . . . ?
C16 N4 C20 C19 1.1(5) . . . . ?
C16 C17 C18 C19 2.4(7) . . . . ?
C39 N8 N9 C40 -96.4(4) . . . . ?
C39 C35 C34 C33 -179.7(4) . . . . ?
C39 C35 C34 C36 0.2(6) . . . . ?
C39 C38 C37 C36 45.4(10) . . . . ?
C41 C40 C45 C44 -0.1(6) . . . . ?
C41 C42 C43 C44 -0.6(7) . . . . ?
C19 C20 C24 N5 175.8(3) . . . . ?
C19 C20 C24 C23 -3.5(5) . . . . ?
C23 C22 C21 C19 -55.4(5) . . . . ?
C34 C35 C39 N8 -178.3(4) . . . . ?
C34 C35 C39 C38 2.0(6) . . . . ?
C34 C36 C37 C38 -44.2(11) . . . . ?
C30 C25 C26 C27 0.6(5) . . . . ?
C30 C29 C28 C27 0.6(7) . . . . ?
C3 C4 C6 C7 -156.3(3) . . . . ?
C6 C4 C3 C2 -178.0(3) . . . . ?
C45 C40 C41 C42 0.7(5) . . . . ?
C45 C44 C43 C42 1.2(7) . . . . ?
C15 C10 C11 C12 0.8(6) . . . . ?
C11 C10 C15 C14 0.7(6) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C21 C19 C18 C17 178.9(4) . . . . ?
C18 C19 C21 C22 -152.9(4) . . . . ?
C33 C34 C36 C37 -159.8(7) . . . . ?
C36 C34 C33 C32 -179.2(5) . . . . ?

_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 2.019
_oxdiff_exptl_absorpt_empirical_full_min 0.675
