# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_exp_3191
_database_code_depnum_ccdc_archive 'CCDC 1935960'
loop_
_audit_author_name
_audit_author_address
'Mei Zhao'
;Shandong Normal University
China
;
_audit_update_record             
;
2019-06-23 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_audit_creation_date             2019-03-11
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H40 Fe N5 O3 S, C H Cl3'
_chemical_formula_sum            'C41 H41 Cl3 Fe N5 O3 S'
_chemical_formula_weight         846.05
_chemical_absolute_configuration unk
_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'
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'
Fe Fe -1.1336 3.1974 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y, z'
4 '-x+1/2, y, z+1/2'

_cell_length_a                   30.8908(12)
_cell_length_b                   9.6600(3)
_cell_length_c                   12.8697(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3840.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      65.6880
_cell_measurement_theta_min      4.4680
_exptl_absorpt_coefficient_mu    5.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9435
_diffrn_reflns_theta_full        70.95
_diffrn_reflns_theta_max         70.95
_diffrn_reflns_theta_min         4.47
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.6579
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  48.00   1.00    1.00    --    0.00  57.00   0.00   27
  2  ω     79.00 126.00   1.00    1.86    --   54.00  37.00  90.00   47
  3  ω    122.00 148.00   1.00    1.86    --  108.00 111.00 -60.00   26
  4  ω     87.00 163.00   1.00    1.86    --  108.00  50.00 -60.00   76
  5  ω     53.00 124.00   1.00    1.86    --  108.00 -63.00-150.00   71
  6  ω     42.00  96.00   1.00    1.86    --   54.00 -99.00 -90.00   54
  7  ω     37.00 115.00   1.00    1.86    --  108.00-111.00-120.00   78
  8  ω     43.00 108.00   1.00    1.86    --  108.00-111.00  30.00   65
  9  ω     -3.00  22.00   1.00    1.00    --    0.00 -37.00-150.00   25
 10  ω    -18.00  51.00   1.00    1.86    --   54.00 -37.00-180.00   69
 11  ω    -71.00 -26.00   1.00    1.00    --    0.00 -37.00-150.00   45
 12  ω     32.00  58.00   1.00    1.86    --   54.00  37.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0174323000
_diffrn_orient_matrix_UB_12      -0.0773240000
_diffrn_orient_matrix_UB_13      -0.0959065000
_diffrn_orient_matrix_UB_21      0.0466128000
_diffrn_orient_matrix_UB_22      -0.0381277000
_diffrn_orient_matrix_UB_23      -0.0315209000
_diffrn_orient_matrix_UB_31      -0.0031956000
_diffrn_orient_matrix_UB_32      -0.1341585000
_diffrn_orient_matrix_UB_33      0.0643451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4224
_reflns_number_total             4918
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1103P)²+11.9175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2047
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C25(H25), C26(H26),
 C33(H33), C34(H34), C36(H36), C37(H37), N1(H1A), N5(H5A)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3105(4) -0.0750(18) 0.4398(10) 0.079(4) Uani 1 1 d . . .
H1 H 0.2921 -0.0351 0.3855 0.095 Uiso 1 1 calc R . .
C2 C 0.3172(6) -0.2182(19) 0.4580(16) 0.108(7) Uani 1 1 d . . .
H2 H 0.3051 -0.2954 0.4179 0.129 Uiso 1 1 calc R . .
C3 C 0.3466(5) -0.2272(13) 0.5442(17) 0.094(6) Uani 1 1 d . . .
H3 H 0.3588 -0.3116 0.5746 0.113 Uiso 1 1 calc R . .
C4 C 0.3554(3) -0.0975(11) 0.5714(12) 0.063(3) Uani 1 1 d . . .
H4 H 0.3745 -0.0734 0.6293 0.076 Uiso 1 1 calc R . .
C5 C 0.3342(3) -0.0009(12) 0.5126(10) 0.057(3) Uani 1 1 d . . .
H5 H 0.3364 0.1000 0.5185 0.068 Uiso 1 1 calc R . .
C6 C 0.2298(3) -0.2028(8) 0.5937(9) 0.039(2) Uani 1 1 d . . .
H6 H 0.2150 -0.2559 0.5394 0.047 Uiso 1 1 calc R . .
C7 C 0.2555(3) -0.2583(9) 0.6776(10) 0.051(3) Uani 1 1 d . . .
H7 H 0.2616 -0.3565 0.6900 0.062 Uiso 1 1 calc R . .
C8 C 0.2729(3) -0.1431(10) 0.7360(9) 0.047(2) Uani 1 1 d . . .
H8 H 0.2925 -0.1505 0.7956 0.057 Uiso 1 1 calc R . .
C9 C 0.2580(3) -0.0190(9) 0.6920(7) 0.040(2) Uani 1 1 d . . .
H9 H 0.2653 0.0743 0.7160 0.047 Uiso 1 1 calc R . .
C10 C 0.2310(3) -0.0515(8) 0.6036(7) 0.0339(18) Uani 1 1 d . . .
C11 C 0.2103(3) 0.0383(9) 0.5274(7) 0.0331(18) Uani 1 1 d . . .
C12 C 0.2099(2) 0.2833(8) 0.4600(7) 0.0287(16) Uani 1 1 d . . .
C13 C 0.1783(2) 0.3319(7) 0.2231(7) 0.0269(16) Uani 1 1 d . . .
C14 C 0.1442(2) 0.3892(7) 0.1536(7) 0.0257(16) Uani 1 1 d . . .
C15 C 0.1453(3) 0.4114(8) 0.0484(7) 0.0306(17) Uani 1 1 d . . .
H15 H 0.1704 0.3963 0.0102 0.037 Uiso 1 1 calc R . .
C16 C 0.1078(3) 0.4567(8) 0.0012(7) 0.0341(18) Uani 1 1 d . . .
H16 H 0.1071 0.4688 -0.0705 0.041 Uiso 1 1 calc R . .
C17 C 0.0708(3) 0.4846(8) 0.0604(7) 0.0323(18) Uani 1 1 d . . .
H17 H 0.0462 0.5191 0.0276 0.039 Uiso 1 1 calc R . .
C18 C 0.0701(2) 0.4621(8) 0.1667(7) 0.0277(16) Uani 1 1 d . . .
H18 H 0.0456 0.4819 0.2060 0.033 Uiso 1 1 calc R . .
C19 C 0.1071(2) 0.4089(7) 0.2123(6) 0.0250(15) Uani 1 1 d . . .
C20 C 0.1128(2) 0.3618(8) 0.3242(6) 0.0254(15) Uani 1 1 d . . .
C21 C 0.1022(2) 0.4708(7) 0.4030(6) 0.0209(14) Uani 1 1 d . . .
C22 C 0.0673(2) 0.4579(7) 0.4698(6) 0.0222(14) Uani 1 1 d . . .
C23 C 0.0560(2) 0.5580(7) 0.5415(6) 0.0230(15) Uani 1 1 d . . .
H23 H 0.0325 0.5430 0.5851 0.028 Uiso 1 1 calc R . .
C24 C 0.0793(2) 0.6810(7) 0.5498(6) 0.0246(15) Uani 1 1 d . . .
C25 C 0.1147(2) 0.6971(7) 0.4817(6) 0.0241(15) Uani 1 1 d . . .
H25 H 0.1312 0.7775 0.4848 0.029 Uiso 1 1 calc R . .
C26 C 0.1252(2) 0.5954(7) 0.4105(6) 0.0249(15) Uani 1 1 d . . .
H26 H 0.1485 0.6102 0.3659 0.030 Uiso 1 1 calc R . .
C27 C 0.0907(3) 0.9122(8) 0.6291(8) 0.037(2) Uani 1 1 d . . .
H27A H 0.0706 0.9840 0.6500 0.045 Uiso 1 1 calc R . .
H27B H 0.1023 0.9372 0.5617 0.045 Uiso 1 1 calc R . .
C28 C 0.1275(3) 0.9046(12) 0.7076(10) 0.056(3) Uani 1 1 d . . .
H28A H 0.1459 0.8275 0.6913 0.085 Uiso 1 1 calc R . .
H28B H 0.1157 0.8928 0.7761 0.085 Uiso 1 1 calc R . .
H28C H 0.1440 0.9886 0.7050 0.085 Uiso 1 1 calc R . .
C29 C 0.0355(3) 0.7526(8) 0.6991(7) 0.0325(17) Uani 1 1 d . . .
H29A H 0.0104 0.7120 0.6657 0.039 Uiso 1 1 calc R . .
H29B H 0.0265 0.8397 0.7297 0.039 Uiso 1 1 calc R . .
C30 C 0.0503(3) 0.6557(9) 0.7867(7) 0.039(2) Uani 1 1 d . . .
H30A H 0.0728 0.6999 0.8263 0.059 Uiso 1 1 calc R . .
H30B H 0.0613 0.5713 0.7573 0.059 Uiso 1 1 calc R . .
H30C H 0.0263 0.6353 0.8313 0.059 Uiso 1 1 calc R . .
C31 C 0.0534(2) 0.2283(7) 0.4125(6) 0.0258(15) Uani 1 1 d . . .
C32 C 0.0874(2) 0.2314(8) 0.3431(6) 0.0256(16) Uani 1 1 d . . .
C33 C 0.0951(3) 0.1084(8) 0.2893(7) 0.036(2) Uani 1 1 d . . .
H33 H 0.1183 0.1052 0.2433 0.044 Uiso 1 1 calc R . .
C34 C 0.0704(3) -0.0069(9) 0.3005(8) 0.042(2) Uani 1 1 d . . .
H34 H 0.0766 -0.0850 0.2610 0.050 Uiso 1 1 calc R . .
C35 C 0.0356(3) -0.0098(9) 0.3709(7) 0.0331(18) Uani 1 1 d . . .
C36 C 0.0277(3) 0.1104(8) 0.4267(6) 0.0310(17) Uani 1 1 d . . .
H36 H 0.0050 0.1126 0.4742 0.037 Uiso 1 1 calc R . .
C37 C -0.0191(4) -0.1381(10) 0.4668(11) 0.059(3) Uani 1 1 d . . .
H37 H -0.0131 -0.1694 0.5336 0.071 Uiso 1 1 calc R . .
C38 C -0.0608(4) -0.0947(13) 0.4327(16) 0.089(5) Uani 1 1 d . . .
H38A H -0.0698 -0.1508 0.3750 0.133 Uiso 1 1 calc R . .
H38B H -0.0596 0.0005 0.4116 0.133 Uiso 1 1 calc R . .
H38C H -0.0812 -0.1046 0.4885 0.133 Uiso 1 1 calc R . .
C39 C 0.0166(3) -0.2458(8) 0.3150(8) 0.040(2) Uani 1 1 d . . .
H39A H 0.0032 -0.3260 0.3469 0.048 Uiso 1 1 calc R . .
H39B H 0.0471 -0.2664 0.3059 0.048 Uiso 1 1 calc R . .
C40 C -0.0030(4) -0.2245(11) 0.2116(10) 0.061(3) Uani 1 1 d . . .
H40A H 0.0067 -0.1378 0.1835 0.092 Uiso 1 1 calc R . .
H40B H -0.0340 -0.2235 0.2179 0.092 Uiso 1 1 calc R . .
H40C H 0.0055 -0.2984 0.1661 0.092 Uiso 1 1 calc R . .
C41 C 0.1754(4) 0.3643(10) 0.7153(9) 0.050(2) Uani 1 1 d . . .
H41 H 0.2007 0.3644 0.6694 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.16823(13) 0.5309(3) 0.7647(4) 0.0913(13) Uani 1 1 d . . .
Cl2 Cl 0.13027(11) 0.3113(5) 0.6440(3) 0.0876(11) Uani 1 1 d . . .
Cl3 Cl 0.18394(8) 0.2440(3) 0.8147(2) 0.0517(6) Uani 1 1 d . . .
Fe1 Fe 0.29093(4) -0.12824(12) 0.58815(14) 0.0367(3) Uani 1 1 d . . .
N1 N 0.1784(2) 0.2425(6) 0.3933(5) 0.0264(14) Uani 1 1 d . . .
H1A H 0.1689 0.1589 0.3970 0.032 Uiso 1 1 calc R . .
N2 N 0.16108(18) 0.3301(6) 0.3198(5) 0.0235(12) Uani 1 1 d . . .
N3 N 0.0677(2) 0.7811(6) 0.6206(6) 0.0307(15) Uani 1 1 d . . .
N4 N 0.0125(3) -0.1279(7) 0.3863(6) 0.0436(19) Uani 1 1 d . . .
O1 O 0.04135(16) 0.3406(5) 0.4718(5) 0.0285(11) Uani 1 1 d . . .
O3 O 0.18379(18) -0.0066(6) 0.4656(6) 0.0403(14) Uani 1 1 d . . .
O4 O 0.21457(18) 0.2907(6) 0.1984(5) 0.0365(14) Uani 1 1 d . . .
N5 N 0.2239(2) 0.1749(7) 0.5256(5) 0.0274(14) Uani 1 1 d . . .
H5A H 0.2435 0.1965 0.5702 0.033 Uiso 1 1 calc R . .
S1 S 0.23049(6) 0.43893(19) 0.47048(18) 0.0330(4) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9800 . ?
C1 C2 1.42(2) . ?
C1 C5 1.387(17) . ?
C1 Fe1 2.069(13) . ?
C2 H2 0.9800 . ?
C2 C3 1.44(3) . ?
C2 Fe1 2.054(14) . ?
C3 H3 0.9800 . ?
C3 C4 1.328(17) . ?
C3 Fe1 2.048(12) . ?
C4 H4 0.9800 . ?
C4 C5 1.368(17) . ?
C4 Fe1 2.024(11) . ?
C5 H5 0.9800 . ?
C5 Fe1 2.060(11) . ?
C6 H6 0.9800 . ?
C6 C7 1.443(15) . ?
C6 C10 1.468(10) . ?
C6 Fe1 2.024(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.446(14) . ?
C7 Fe1 2.026(10) . ?
C8 H8 0.9800 . ?
C8 C9 1.403(13) . ?
C8 Fe1 1.988(11) . ?
C9 H9 0.9800 . ?
C9 C10 1.443(13) . ?
C9 Fe1 1.984(8) . ?
C10 C11 1.459(12) . ?
C10 Fe1 2.003(8) . ?
C11 O3 1.220(11) . ?
C11 N5 1.385(10) . ?
C12 N1 1.356(10) . ?
C12 N5 1.413(10) . ?
C12 S1 1.638(8) . ?
C13 C14 1.488(11) . ?
C13 N2 1.354(10) . ?
C13 O4 1.230(9) . ?
C14 C15 1.371(12) . ?
C14 C19 1.386(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.399(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(11) . ?
C19 C20 1.521(11) . ?
C20 C21 1.497(10) . ?
C20 C32 1.503(10) . ?
C20 N2 1.525(8) . ?
C21 C22 1.386(10) . ?
C21 C26 1.401(10) . ?
C22 C23 1.382(10) . ?
C22 O1 1.387(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(10) . ?
C24 C25 1.409(10) . ?
C24 N3 1.376(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(11) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.522(14) . ?
C27 N3 1.457(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.535(12) . ?
C29 N3 1.443(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.380(11) . ?
C31 C36 1.401(10) . ?
C31 O1 1.378(9) . ?
C32 C33 1.396(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.357(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.405(12) . ?
C35 C36 1.387(11) . ?
C35 N4 1.362(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.426(17) . ?
C37 N4 1.425(14) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.476(14) . ?
C39 N4 1.468(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9800 . ?
C41 Cl1 1.744(10) . ?
C41 Cl2 1.746(12) . ?
C41 Cl3 1.748(11) . ?
N1 H1A 0.8600 . ?
N1 N2 1.377(9) . ?
N5 H5A 0.8600 . ?

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
C2 C1 H1 125.8 . . ?
C2 C1 Fe1 69.3(9) . . ?
C5 C1 H1 125.8 . . ?
C5 C1 C2 108.3(14) . . ?
C5 C1 Fe1 70.1(7) . . ?
Fe1 C1 H1 125.8 . . ?
C1 C2 H2 126.9 . . ?
C1 C2 C3 106.2(11) . . ?
C1 C2 Fe1 70.4(8) . . ?
C3 C2 H2 126.9 . . ?
C3 C2 Fe1 69.3(8) . . ?
Fe1 C2 H2 126.9 . . ?
C2 C3 H3 127.0 . . ?
C2 C3 Fe1 69.7(8) . . ?
C4 C3 C2 105.9(14) . . ?
C4 C3 H3 127.0 . . ?
C4 C3 Fe1 70.0(7) . . ?
Fe1 C3 H3 127.0 . . ?
C3 C4 H4 123.2 . . ?
C3 C4 C5 113.6(15) . . ?
C3 C4 Fe1 71.9(8) . . ?
C5 C4 H4 123.2 . . ?
C5 C4 Fe1 71.9(6) . . ?
Fe1 C4 H4 123.2 . . ?
C1 C5 H5 127.0 . . ?
C1 C5 Fe1 70.7(7) . . ?
C4 C5 C1 105.9(12) . . ?
C4 C5 H5 127.0 . . ?
C4 C5 Fe1 69.0(7) . . ?
Fe1 C5 H5 127.0 . . ?
C7 C6 H6 126.6 . . ?
C7 C6 C10 106.9(8) . . ?
C7 C6 Fe1 69.2(5) . . ?
C10 C6 H6 126.6 . . ?
C10 C6 Fe1 67.9(4) . . ?
Fe1 C6 H6 126.6 . . ?
C6 C7 H7 126.0 . . ?
C6 C7 C8 107.9(8) . . ?
C6 C7 Fe1 69.0(5) . . ?
C8 C7 H7 126.0 . . ?
C8 C7 Fe1 67.5(6) . . ?
Fe1 C7 H7 126.0 . . ?
C7 C8 H8 125.5 . . ?
C7 C8 Fe1 70.3(6) . . ?
C9 C8 C7 109.0(9) . . ?
C9 C8 H8 125.5 . . ?
C9 C8 Fe1 69.1(6) . . ?
Fe1 C8 H8 125.5 . . ?
C8 C9 H9 125.6 . . ?
C8 C9 C10 108.7(8) . . ?
C8 C9 Fe1 69.5(6) . . ?
C10 C9 H9 125.6 . . ?
C10 C9 Fe1 69.5(5) . . ?
Fe1 C9 H9 125.6 . . ?
C6 C10 Fe1 69.4(5) . . ?
C9 C10 C6 107.5(8) . . ?
C9 C10 C11 130.9(7) . . ?
C9 C10 Fe1 68.1(5) . . ?
C11 C10 C6 121.5(8) . . ?
C11 C10 Fe1 124.0(6) . . ?
O3 C11 C10 121.4(8) . . ?
O3 C11 N5 122.1(8) . . ?
N5 C11 C10 116.4(7) . . ?
N1 C12 N5 112.5(7) . . ?
N1 C12 S1 126.7(6) . . ?
N5 C12 S1 120.8(6) . . ?
N2 C13 C14 106.2(6) . . ?
O4 C13 C14 127.5(8) . . ?
O4 C13 N2 126.3(8) . . ?
C15 C14 C13 129.4(8) . . ?
C15 C14 C19 122.4(8) . . ?
C19 C14 C13 108.0(7) . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.7(8) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(8) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(8) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.5(8) . . ?
C19 C18 H18 121.2 . . ?
C14 C19 C20 112.3(7) . . ?
C18 C19 C14 120.3(8) . . ?
C18 C19 C20 127.4(7) . . ?
C19 C20 N2 97.9(6) . . ?
C21 C20 C19 114.0(6) . . ?
C21 C20 C32 111.5(6) . . ?
C21 C20 N2 112.2(6) . . ?
C32 C20 C19 110.1(6) . . ?
C32 C20 N2 110.3(6) . . ?
C22 C21 C20 121.7(6) . . ?
C22 C21 C26 115.4(7) . . ?
C26 C21 C20 122.7(7) . . ?
C21 C22 O1 122.3(6) . . ?
C23 C22 C21 123.2(6) . . ?
C23 C22 O1 114.4(6) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(7) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 116.6(7) . . ?
N3 C24 C23 121.0(7) . . ?
N3 C24 C25 122.4(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 118.8 . . ?
C25 C26 C21 122.4(7) . . ?
C25 C26 H26 118.8 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
N3 C27 H27A 109.2 . . ?
N3 C27 H27B 109.2 . . ?
N3 C27 C28 111.9(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
N3 C29 H29A 108.5 . . ?
N3 C29 H29B 108.5 . . ?
N3 C29 C30 115.1(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 122.3(7) . . ?
O1 C31 C32 123.2(6) . . ?
O1 C31 C36 114.5(7) . . ?
C31 C32 C20 121.3(7) . . ?
C31 C32 C33 115.6(7) . . ?
C33 C32 C20 123.1(7) . . ?
C32 C33 H33 118.3 . . ?
C34 C33 C32 123.4(8) . . ?
C34 C33 H33 118.3 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.9(8) . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 116.9(7) . . ?
N4 C35 C34 120.8(8) . . ?
N4 C35 C36 122.2(8) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(8) . . ?
C35 C36 H36 119.6 . . ?
C38 C37 H37 124.0 . . ?
N4 C37 H37 124.0 . . ?
N4 C37 C38 112.0(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
N4 C39 H39A 108.6 . . ?
N4 C39 H39B 108.6 . . ?
N4 C39 C40 114.8(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1 C41 H41 108.7 . . ?
Cl1 C41 Cl2 111.2(6) . . ?
Cl1 C41 Cl3 111.4(6) . . ?
Cl2 C41 H41 108.7 . . ?
Cl2 C41 Cl3 108.1(6) . . ?
Cl3 C41 H41 108.7 . . ?
C2 Fe1 C1 40.2(7) . . ?
C2 Fe1 C5 67.1(5) . . ?
C3 Fe1 C1 67.4(7) . . ?
C3 Fe1 C2 41.0(8) . . ?
C3 Fe1 C5 66.6(5) . . ?
C4 Fe1 C1 65.0(6) . . ?
C4 Fe1 C2 65.6(6) . . ?
C4 Fe1 C3 38.1(5) . . ?
C4 Fe1 C5 39.1(5) . . ?
C4 Fe1 C6 167.0(4) . . ?
C4 Fe1 C7 133.1(5) . . ?
C5 Fe1 C1 39.2(5) . . ?
C6 Fe1 C1 113.2(5) . . ?
C6 Fe1 C2 104.3(5) . . ?
C6 Fe1 C3 128.9(5) . . ?
C6 Fe1 C5 146.6(5) . . ?
C6 Fe1 C7 41.8(4) . . ?
C7 Fe1 C1 146.9(5) . . ?
C7 Fe1 C2 114.5(6) . . ?
C7 Fe1 C3 108.8(5) . . ?
C7 Fe1 C5 171.6(5) . . ?
C8 Fe1 C1 169.7(6) . . ?
C8 Fe1 C2 149.4(7) . . ?
C8 Fe1 C3 117.8(7) . . ?
C8 Fe1 C4 112.9(5) . . ?
C8 Fe1 C5 132.6(5) . . ?
C8 Fe1 C6 71.2(4) . . ?
C8 Fe1 C7 42.2(4) . . ?
C8 Fe1 C10 70.9(4) . . ?
C9 Fe1 C1 129.8(6) . . ?
C9 Fe1 C2 167.7(8) . . ?
C9 Fe1 C3 149.9(7) . . ?
C9 Fe1 C4 119.9(5) . . ?
C9 Fe1 C5 109.5(4) . . ?
C9 Fe1 C6 71.7(4) . . ?
C9 Fe1 C7 70.7(4) . . ?
C9 Fe1 C8 41.4(4) . . ?
C9 Fe1 C10 42.4(4) . . ?
C10 Fe1 C1 105.7(5) . . ?
C10 Fe1 C2 127.1(7) . . ?
C10 Fe1 C3 167.5(7) . . ?
C10 Fe1 C4 149.8(4) . . ?
C10 Fe1 C5 115.2(4) . . ?
C10 Fe1 C6 42.8(3) . . ?
C10 Fe1 C7 70.9(4) . . ?
C12 N1 H1A 118.8 . . ?
C12 N1 N2 122.3(6) . . ?
N2 N1 H1A 118.8 . . ?
C13 N2 C20 114.6(6) . . ?
C13 N2 N1 119.1(6) . . ?
N1 N2 C20 118.6(6) . . ?
C24 N3 C27 122.2(7) . . ?
C24 N3 C29 120.6(6) . . ?
C29 N3 C27 116.7(7) . . ?
C35 N4 C37 121.5(8) . . ?
C35 N4 C39 120.9(8) . . ?
C37 N4 C39 117.4(7) . . ?
C31 O1 C22 118.5(6) . . ?
C11 N5 C12 128.5(7) . . ?
C11 N5 H5A 115.8 . . ?
C12 N5 H5A 115.8 . . ?

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
C1 C2 C3 C4 0.1(16) . . . . ?
C1 C2 C3 Fe1 61.1(9) . . . . ?
C1 C2 Fe1 C3 -116.8(11) . . . . ?
C1 C2 Fe1 C4 -79.5(8) . . . . ?
C1 C2 Fe1 C5 -36.6(8) . . . . ?
C1 C2 Fe1 C6 109.2(8) . . . . ?
C1 C2 Fe1 C7 152.3(8) . . . . ?
C1 C2 Fe1 C8 -173.6(9) . . . . ?
C1 C2 Fe1 C9 40(3) . . . . ?
C1 C2 Fe1 C10 68.4(9) . . . . ?
C1 C5 Fe1 C2 37.5(10) . . . . ?
C1 C5 Fe1 C3 82.3(10) . . . . ?
C1 C5 Fe1 C4 116.5(12) . . . . ?
C1 C5 Fe1 C6 -43.7(12) . . . . ?
C1 C5 Fe1 C7 141(3) . . . . ?
C1 C5 Fe1 C8 -170.6(9) . . . . ?
C1 C5 Fe1 C9 -129.8(9) . . . . ?
C1 C5 Fe1 C10 -84.1(9) . . . . ?
C2 C1 C5 C4 1.4(14) . . . . ?
C2 C1 C5 Fe1 -59.0(9) . . . . ?
C2 C1 Fe1 C3 39.4(9) . . . . ?
C2 C1 Fe1 C4 81.1(10) . . . . ?
C2 C1 Fe1 C5 119.6(13) . . . . ?
C2 C1 Fe1 C6 -84.8(10) . . . . ?
C2 C1 Fe1 C7 -50.6(14) . . . . ?
C2 C1 Fe1 C8 161(3) . . . . ?
C2 C1 Fe1 C9 -169.8(9) . . . . ?
C2 C1 Fe1 C10 -129.6(9) . . . . ?
C2 C3 C4 C5 0.8(17) . . . . ?
C2 C3 C4 Fe1 60.8(10) . . . . ?
C2 C3 Fe1 C1 -38.7(9) . . . . ?
C2 C3 Fe1 C4 -116.5(15) . . . . ?
C2 C3 Fe1 C5 -81.4(10) . . . . ?
C2 C3 Fe1 C6 63.6(12) . . . . ?
C2 C3 Fe1 C7 106.1(10) . . . . ?
C2 C3 Fe1 C8 151.2(9) . . . . ?
C2 C3 Fe1 C9 -170.2(9) . . . . ?
C2 C3 Fe1 C10 20(3) . . . . ?
C3 C2 Fe1 C1 116.8(11) . . . . ?
C3 C2 Fe1 C4 37.3(8) . . . . ?
C3 C2 Fe1 C5 80.2(8) . . . . ?
C3 C2 Fe1 C6 -134.0(8) . . . . ?
C3 C2 Fe1 C7 -90.8(9) . . . . ?
C3 C2 Fe1 C8 -56.8(13) . . . . ?
C3 C2 Fe1 C9 156(2) . . . . ?
C3 C2 Fe1 C10 -174.8(7) . . . . ?
C3 C4 C5 C1 -1.4(16) . . . . ?
C3 C4 C5 Fe1 60.1(11) . . . . ?
C3 C4 Fe1 C1 -84.7(13) . . . . ?
C3 C4 Fe1 C2 -40.2(12) . . . . ?
C3 C4 Fe1 C5 -123.3(15) . . . . ?
C3 C4 Fe1 C6 1(3) . . . . ?
C3 C4 Fe1 C7 61.3(14) . . . . ?
C3 C4 Fe1 C8 106.4(12) . . . . ?
C3 C4 Fe1 C9 152.2(11) . . . . ?
C3 C4 Fe1 C10 -162.6(12) . . . . ?
C4 C3 Fe1 C1 77.8(11) . . . . ?
C4 C3 Fe1 C2 116.5(15) . . . . ?
C4 C3 Fe1 C5 35.1(10) . . . . ?
C4 C3 Fe1 C6 -179.8(9) . . . . ?
C4 C3 Fe1 C7 -137.4(10) . . . . ?
C4 C3 Fe1 C8 -92.3(11) . . . . ?
C4 C3 Fe1 C9 -53.7(16) . . . . ?
C4 C3 Fe1 C10 136.0(19) . . . . ?
C4 C5 Fe1 C1 -116.5(12) . . . . ?
C4 C5 Fe1 C2 -78.9(10) . . . . ?
C4 C5 Fe1 C3 -34.1(10) . . . . ?
C4 C5 Fe1 C6 -160.1(8) . . . . ?
C4 C5 Fe1 C7 24(3) . . . . ?
C4 C5 Fe1 C8 72.9(9) . . . . ?
C4 C5 Fe1 C9 113.8(8) . . . . ?
C4 C5 Fe1 C10 159.4(8) . . . . ?
C5 C1 C2 C3 -0.9(15) . . . . ?
C5 C1 C2 Fe1 59.4(9) . . . . ?
C5 C1 Fe1 C2 -119.6(13) . . . . ?
C5 C1 Fe1 C3 -80.3(9) . . . . ?
C5 C1 Fe1 C4 -38.6(7) . . . . ?
C5 C1 Fe1 C6 155.6(7) . . . . ?
C5 C1 Fe1 C7 -170.2(7) . . . . ?
C5 C1 Fe1 C8 42(3) . . . . ?
C5 C1 Fe1 C9 70.6(9) . . . . ?
C5 C1 Fe1 C10 110.8(8) . . . . ?
C5 C4 Fe1 C1 38.7(9) . . . . ?
C5 C4 Fe1 C2 83.2(11) . . . . ?
C5 C4 Fe1 C3 123.3(15) . . . . ?
C5 C4 Fe1 C6 124(2) . . . . ?
C5 C4 Fe1 C7 -175.3(7) . . . . ?
C5 C4 Fe1 C8 -130.3(8) . . . . ?
C5 C4 Fe1 C9 -84.4(9) . . . . ?
C5 C4 Fe1 C10 -39.2(15) . . . . ?
C6 C7 C8 C9 1.2(12) . . . . ?
C6 C7 C8 Fe1 -57.2(7) . . . . ?
C6 C7 Fe1 C1 -50.8(11) . . . . ?
C6 C7 Fe1 C2 -84.1(9) . . . . ?
C6 C7 Fe1 C3 -128.0(8) . . . . ?
C6 C7 Fe1 C4 -162.8(7) . . . . ?
C6 C7 Fe1 C5 177(3) . . . . ?
C6 C7 Fe1 C8 121.0(8) . . . . ?
C6 C7 Fe1 C9 83.9(6) . . . . ?
C6 C7 Fe1 C10 38.8(5) . . . . ?
C6 C10 C11 O3 15.6(13) . . . . ?
C6 C10 C11 N5 -161.2(8) . . . . ?
C6 C10 Fe1 C1 107.5(7) . . . . ?
C6 C10 Fe1 C2 68.9(9) . . . . ?
C6 C10 Fe1 C3 53(2) . . . . ?
C6 C10 Fe1 C4 174.5(11) . . . . ?
C6 C10 Fe1 C5 148.3(6) . . . . ?
C6 C10 Fe1 C7 -37.9(6) . . . . ?
C6 C10 Fe1 C8 -82.7(6) . . . . ?
C6 C10 Fe1 C9 -119.8(8) . . . . ?
C7 C6 C10 C9 0.9(10) . . . . ?
C7 C6 C10 C11 176.5(8) . . . . ?
C7 C6 C10 Fe1 58.4(6) . . . . ?
C7 C6 Fe1 C1 152.5(7) . . . . ?
C7 C6 Fe1 C2 110.9(9) . . . . ?
C7 C6 Fe1 C3 73.6(10) . . . . ?
C7 C6 Fe1 C4 73(3) . . . . ?
C7 C6 Fe1 C5 -179.1(8) . . . . ?
C7 C6 Fe1 C8 -37.5(6) . . . . ?
C7 C6 Fe1 C9 -81.2(6) . . . . ?
C7 C6 Fe1 C10 -119.3(8) . . . . ?
C7 C8 C9 C10 -0.6(11) . . . . ?
C7 C8 C9 Fe1 -59.2(7) . . . . ?
C7 C8 Fe1 C1 154(3) . . . . ?
C7 C8 Fe1 C2 -49.4(13) . . . . ?
C7 C8 Fe1 C3 -87.7(8) . . . . ?
C7 C8 Fe1 C4 -129.7(6) . . . . ?
C7 C8 Fe1 C5 -170.6(6) . . . . ?
C7 C8 Fe1 C6 37.1(5) . . . . ?
C7 C8 Fe1 C9 120.4(9) . . . . ?
C7 C8 Fe1 C10 82.4(6) . . . . ?
C8 C7 Fe1 C1 -171.8(10) . . . . ?
C8 C7 Fe1 C2 154.9(9) . . . . ?
C8 C7 Fe1 C3 111.0(8) . . . . ?
C8 C7 Fe1 C4 76.2(8) . . . . ?
C8 C7 Fe1 C5 56(3) . . . . ?
C8 C7 Fe1 C6 -121.0(8) . . . . ?
C8 C7 Fe1 C9 -37.2(6) . . . . ?
C8 C7 Fe1 C10 -82.2(6) . . . . ?
C8 C9 C10 C6 -0.2(10) . . . . ?
C8 C9 C10 C11 -175.2(9) . . . . ?
C8 C9 C10 Fe1 -58.5(6) . . . . ?
C8 C9 Fe1 C1 -172.5(7) . . . . ?
C8 C9 Fe1 C2 155(2) . . . . ?
C8 C9 Fe1 C3 -56.5(12) . . . . ?
C8 C9 Fe1 C4 -91.5(7) . . . . ?
C8 C9 Fe1 C5 -133.3(7) . . . . ?
C8 C9 Fe1 C6 82.1(6) . . . . ?
C8 C9 Fe1 C7 37.9(6) . . . . ?
C8 C9 Fe1 C10 120.4(8) . . . . ?
C9 C8 Fe1 C1 34(3) . . . . ?
C9 C8 Fe1 C2 -169.8(11) . . . . ?
C9 C8 Fe1 C3 151.8(7) . . . . ?
C9 C8 Fe1 C4 109.8(6) . . . . ?
C9 C8 Fe1 C5 69.0(8) . . . . ?
C9 C8 Fe1 C6 -83.4(6) . . . . ?
C9 C8 Fe1 C7 -120.4(9) . . . . ?
C9 C8 Fe1 C10 -38.0(5) . . . . ?
C9 C10 C11 O3 -170.0(9) . . . . ?
C9 C10 C11 N5 13.2(13) . . . . ?
C9 C10 Fe1 C1 -132.7(6) . . . . ?
C9 C10 Fe1 C2 -171.3(8) . . . . ?
C9 C10 Fe1 C3 173(2) . . . . ?
C9 C10 Fe1 C4 -65.7(12) . . . . ?
C9 C10 Fe1 C5 -91.9(6) . . . . ?
C9 C10 Fe1 C6 119.8(8) . . . . ?
C9 C10 Fe1 C7 81.9(6) . . . . ?
C9 C10 Fe1 C8 37.1(6) . . . . ?
C10 C6 C7 C8 -1.3(11) . . . . ?
C10 C6 C7 Fe1 -57.6(6) . . . . ?
C10 C6 Fe1 C1 -88.2(8) . . . . ?
C10 C6 Fe1 C2 -129.8(9) . . . . ?
C10 C6 Fe1 C3 -167.2(9) . . . . ?
C10 C6 Fe1 C4 -168(2) . . . . ?
C10 C6 Fe1 C5 -59.8(10) . . . . ?
C10 C6 Fe1 C7 119.3(8) . . . . ?
C10 C6 Fe1 C8 81.8(6) . . . . ?
C10 C6 Fe1 C9 38.1(6) . . . . ?
C10 C9 Fe1 C1 67.1(7) . . . . ?
C10 C9 Fe1 C2 35(2) . . . . ?
C10 C9 Fe1 C3 -176.9(9) . . . . ?
C10 C9 Fe1 C4 148.1(6) . . . . ?
C10 C9 Fe1 C5 106.3(6) . . . . ?
C10 C9 Fe1 C6 -38.3(5) . . . . ?
C10 C9 Fe1 C7 -82.6(6) . . . . ?
C10 C9 Fe1 C8 -120.4(8) . . . . ?
C10 C11 N5 C12 179.4(7) . . . . ?
C11 C10 Fe1 C1 -7.3(8) . . . . ?
C11 C10 Fe1 C2 -45.9(10) . . . . ?
C11 C10 Fe1 C3 -62(2) . . . . ?
C11 C10 Fe1 C4 59.7(14) . . . . ?
C11 C10 Fe1 C5 33.5(9) . . . . ?
C11 C10 Fe1 C6 -114.8(10) . . . . ?
C11 C10 Fe1 C7 -152.7(8) . . . . ?
C11 C10 Fe1 C8 162.5(8) . . . . ?
C11 C10 Fe1 C9 125.4(9) . . . . ?
C12 N1 N2 C13 92.8(9) . . . . ?
C12 N1 N2 C20 -119.4(7) . . . . ?
C13 C14 C15 C16 175.3(7) . . . . ?
C13 C14 C19 C18 179.8(7) . . . . ?
C13 C14 C19 C20 -2.0(8) . . . . ?
C14 C13 N2 C20 9.5(8) . . . . ?
C14 C13 N2 N1 158.4(6) . . . . ?
C14 C15 C16 C17 2.8(12) . . . . ?
C14 C19 C20 C21 125.5(7) . . . . ?
C14 C19 C20 C32 -108.4(7) . . . . ?
C14 C19 C20 N2 6.8(8) . . . . ?
C15 C14 C19 C18 -4.7(12) . . . . ?
C15 C14 C19 C20 173.4(7) . . . . ?
C15 C16 C17 C18 -2.9(13) . . . . ?
C16 C17 C18 C19 -0.9(12) . . . . ?
C17 C18 C19 C14 4.6(11) . . . . ?
C17 C18 C19 C20 -173.3(7) . . . . ?
C18 C19 C20 C21 -56.5(10) . . . . ?
C18 C19 C20 C32 69.6(9) . . . . ?
C18 C19 C20 N2 -175.2(7) . . . . ?
C19 C14 C15 C16 0.9(12) . . . . ?
C19 C20 C21 C22 113.5(8) . . . . ?
C19 C20 C21 C26 -62.7(9) . . . . ?
C19 C20 C32 C31 -116.1(8) . . . . ?
C19 C20 C32 C33 60.8(10) . . . . ?
C19 C20 N2 C13 -10.1(8) . . . . ?
C19 C20 N2 N1 -159.2(6) . . . . ?
C20 C21 C22 C23 -178.3(7) . . . . ?
C20 C21 C22 O1 3.7(11) . . . . ?
C20 C21 C26 C25 178.4(7) . . . . ?
C20 C32 C33 C34 -175.2(9) . . . . ?
C21 C20 C32 C31 11.4(10) . . . . ?
C21 C20 C32 C33 -171.6(7) . . . . ?
C21 C20 N2 C13 -130.1(7) . . . . ?
C21 C20 N2 N1 80.8(8) . . . . ?
C21 C22 C23 C24 1.1(12) . . . . ?
C21 C22 O1 C31 6.3(11) . . . . ?
C22 C21 C26 C25 1.9(11) . . . . ?
C22 C23 C24 C25 -0.2(11) . . . . ?
C22 C23 C24 N3 179.2(7) . . . . ?
C23 C22 O1 C31 -171.9(6) . . . . ?
C23 C24 C25 C26 0.3(11) . . . . ?
C23 C24 N3 C27 -178.3(8) . . . . ?
C23 C24 N3 C29 9.9(11) . . . . ?
C24 C25 C26 C21 -1.2(12) . . . . ?
C25 C24 N3 C27 1.1(12) . . . . ?
C25 C24 N3 C29 -170.7(7) . . . . ?
C26 C21 C22 C23 -1.9(11) . . . . ?
C26 C21 C22 O1 -179.9(7) . . . . ?
C28 C27 N3 C24 -90.9(10) . . . . ?
C28 C27 N3 C29 81.2(10) . . . . ?
C30 C29 N3 C24 72.3(10) . . . . ?
C30 C29 N3 C27 -99.9(9) . . . . ?
C31 C32 C33 C34 2.0(14) . . . . ?
C32 C20 C21 C22 -11.9(10) . . . . ?
C32 C20 C21 C26 171.9(7) . . . . ?
C32 C20 N2 C13 104.9(7) . . . . ?
C32 C20 N2 N1 -44.2(9) . . . . ?
C32 C31 C36 C35 0.1(13) . . . . ?
C32 C31 O1 C22 -6.8(11) . . . . ?
C32 C33 C34 C35 -1.9(16) . . . . ?
C33 C34 C35 C36 0.7(14) . . . . ?
C33 C34 C35 N4 -176.3(10) . . . . ?
C34 C35 C36 C31 0.1(13) . . . . ?
C34 C35 N4 C37 171.7(10) . . . . ?
C34 C35 N4 C39 -13.3(14) . . . . ?
C36 C31 C32 C20 176.1(7) . . . . ?
C36 C31 C32 C33 -1.1(12) . . . . ?
C36 C31 O1 C22 174.3(7) . . . . ?
C36 C35 N4 C37 -5.2(15) . . . . ?
C36 C35 N4 C39 169.8(8) . . . . ?
C38 C37 N4 C35 89.2(13) . . . . ?
C38 C37 N4 C39 -85.9(12) . . . . ?
C40 C39 N4 C35 -71.4(12) . . . . ?
C40 C39 N4 C37 103.7(11) . . . . ?
Fe1 C1 C2 C3 -60.3(10) . . . . ?
Fe1 C1 C5 C4 60.3(9) . . . . ?
Fe1 C2 C3 C4 -61.0(10) . . . . ?
Fe1 C3 C4 C5 -60.1(10) . . . . ?
Fe1 C4 C5 C1 -61.5(8) . . . . ?
Fe1 C6 C7 C8 56.3(7) . . . . ?
Fe1 C6 C10 C9 -57.5(6) . . . . ?
Fe1 C6 C10 C11 118.0(8) . . . . ?
Fe1 C7 C8 C9 58.4(7) . . . . ?
Fe1 C8 C9 C10 58.5(6) . . . . ?
Fe1 C9 C10 C6 58.3(6) . . . . ?
Fe1 C9 C10 C11 -116.7(9) . . . . ?
Fe1 C10 C11 O3 100.7(9) . . . . ?
Fe1 C10 C11 N5 -76.1(9) . . . . ?
N1 C12 N5 C11 1.3(11) . . . . ?
N2 C13 C14 C15 -179.5(8) . . . . ?
N2 C13 C14 C19 -4.4(8) . . . . ?
N2 C20 C21 C22 -136.3(7) . . . . ?
N2 C20 C21 C26 47.5(10) . . . . ?
N2 C20 C32 C31 136.9(7) . . . . ?
N2 C20 C32 C33 -46.2(10) . . . . ?
N3 C24 C25 C26 -179.2(7) . . . . ?
N4 C35 C36 C31 177.1(8) . . . . ?
O1 C22 C23 C24 179.2(7) . . . . ?
O1 C31 C32 C20 -2.7(12) . . . . ?
O1 C31 C32 C33 -179.9(8) . . . . ?
O1 C31 C36 C35 179.0(7) . . . . ?
O3 C11 N5 C12 2.6(13) . . . . ?
O4 C13 C14 C15 -1.1(14) . . . . ?
O4 C13 C14 C19 173.9(7) . . . . ?
O4 C13 N2 C20 -168.9(7) . . . . ?
O4 C13 N2 N1 -20.0(11) . . . . ?
N5 C12 N1 N2 -177.6(6) . . . . ?
S1 C12 N1 N2 3.7(11) . . . . ?
S1 C12 N5 C11 -179.9(6) . . . . ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.681

