# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_pg156
_database_code_depnum_ccdc_archive 'CCDC 2117653'
loop_
_audit_author_name
_audit_author_address
'Piotr A. Gunka'
;Warsaw University of Technology, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2021-10-25 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_pg156               
;
PROBLEM: Hirshfeld Test Diff for    O1       --C12      .        8.1 s.u.
RESPONSE: Structure refined using Hirshfeld Atom Refinement (HAR). Diffraction data collected at RT. O1 and C12 belong to terminal aldehyde group. HAR leads to lower ADPs uncertainties than IAM. All this gives rise to this alert (not present for IAM refinement against the same dataset).
;
_vrf_PLAT351_pg156               
;
PROBLEM: Long   C-H (X0.96,N1.08A)  C12      - H12      .       1.21 Ang.
RESPONSE: Structure refined using Hirshfeld Atom Refinement (HAR). Hence long C-H bond.
;
# Added during the CSD deposition process: Monday 25 October 2021 11:58 AM
# end Validation Reply Form

_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c4697 for OlexSys, GUI svn.r6396)
;
_chemical_formula_moiety         'C24 H18 Fe O2'
_chemical_formula_sum            'C24 H18 Fe O2'
_chemical_formula_weight         394.254
_chemical_absolute_configuration ad
_chemical_oxdiff_formula         'Fe1 C24 H18 O2'
_chemical_oxdiff_usercomment     AK976-CDCl3-h
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           ' F 2 -2d'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x+1/4,y+1/4,z+1/4
4 x+1/4,-y+1/4,z+1/4
5 x,y+1/2,z+1/2
6 -x,-y+1/2,z+1/2
7 -x+1/4,y+3/4,z+3/4
8 x+1/4,-y+3/4,z+3/4
9 x+1/2,y,z+1/2
10 -x+1/2,-y,z+1/2
11 -x+3/4,y+1/4,z+3/4
12 x+3/4,-y+1/4,z+3/4
13 x+1/2,y+1/2,z
14 -x+1/2,-y+1/2,z
15 -x+3/4,y+3/4,z+1/4
16 x+3/4,-y+3/4,z+1/4

_symmetry_Int_Tables_number      43
_cell_length_a                   11.3424(2)
_cell_length_b                   25.8718(6)
_cell_length_c                   11.9601(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3509.66(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17482
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.4630
_cell_measurement_theta_min      4.6140
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             1635.576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9759
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26906
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9429
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         3.42
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω -101.00 -38.00 0.50 17.00 -- -11.24-179.00 -90.00 126
 2 ω 1.00 54.00 0.50 17.00 -- 11.71 -99.00-120.00 106
 3 ω -70.00 58.00 0.50 17.00 -- 11.71 -19.00 90.00 256
 4 ω -87.00 15.00 0.50 17.00 -- -11.24 -38.00 150.00 204
 5 ω -18.00 45.00 0.50 17.00 -- 11.71 -77.00 -60.00 126
 6 ω -18.00 86.00 0.50 17.00 -- 11.71 57.00 120.00 208
 7 ω -22.00 39.00 0.50 17.00 -- 11.71 77.00 30.00 122
 8 ω 25.00 72.00 0.50 17.00 -- 11.71-130.00 143.00 94
 9 ω -22.00 39.00 0.50 17.00 -- 11.71 77.00-120.00 122
 10 ω -86.00 16.00 0.50 17.00 -- -11.24 -42.00 10.00 204
 11 ω -45.00 39.00 0.50 17.00 -- -11.24 77.00 -30.00 168
 12 ω -22.00 39.00 0.50 17.00 -- 11.71 77.00 -30.00 122
 13 ω 1.00 54.00 0.50 17.00 -- 11.71 -99.00 -90.00 106
 14 ω 31.00 77.00 0.50 17.00 -- 11.71-139.00 -30.00 92
 15 ω -18.00 45.00 0.50 17.00 -- 11.71 -77.00-180.00 126
 16 ω 56.00 83.00 0.50 17.00 -- 11.71-179.00-180.00 54
 17 ω 1.00 54.00 0.50 17.00 -- 11.71 -99.00 60.00 106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0016361000
_diffrn_orient_matrix_UB_12      -0.0273944000
_diffrn_orient_matrix_UB_13      -0.0010371000
_diffrn_orient_matrix_UB_21      0.0328317000
_diffrn_orient_matrix_UB_22      -0.0000218000
_diffrn_orient_matrix_UB_23      0.0504849000
_diffrn_orient_matrix_UB_31      -0.0532134000
_diffrn_orient_matrix_UB_32      -0.0008638000
_diffrn_orient_matrix_UB_33      0.0311078000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.907
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              35
_reflns_limit_k_min              -34
_reflns_limit_l_max              16
_reflns_limit_l_min              -15
_reflns_number_gt                2263
_reflns_number_total             2327
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.1118
_refine_diff_density_min         -0.1238
_refine_diff_density_rms         0.0241
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.014(3)
_refine_ls_d_res_high            0.7214
_refine_ls_d_res_low             5.9539
_refine_ls_goodness_of_fit_ref   1.0697
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0138
_refine_ls_restrained_S_all      1.0697
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+0.3599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0317
_refine_special_details          
;Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges 
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   High
   METHOD:         PBE
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2021-08-18_17-34-52,Hirshfeld Atom Refinement (HAR)
;
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.5 0.5 0.225050(12) 0.03365(5) Uani 1.000000 2 S T P
C1 C 0.44244(8) 0.55983(3) 0.32514(8) 0.03647(17) Uani 1.000000 1 . . .
C12 C 0.44386(17) 0.56397(6) 0.80404(11) 0.0639(3) Uani 1.000000 1 . . .
H12 H 0.5337(12) 0.5706(5) 0.8559(9) 0.045(3) Uani 1.000000 1 . . .
O1 O 0.35948(12) 0.55356(6) 0.86221(7) 0.1005(4) Uani 1.000000 1 . . .
C2 C 0.34905(8) 0.54123(4) 0.25545(7) 0.04320(19) Uani 1.000000 1 . . .
H2 H 0.2654(14) 0.5247(10) 0.2856(14) 0.088(7) Uani 1.000000 1 . . .
C11 C 0.33811(9) 0.55410(4) 0.50753(8) 0.04405(19) Uani 1.000000 1 . . .
H11 H 0.2560(13) 0.5457(7) 0.4630(19) 0.081(5) Uani 1.000000 1 . . .
C10 C 0.33703(9) 0.55578(4) 0.62302(8) 0.0486(2) Uani 1.000000 1 . . .
H10 H 0.2553(12) 0.5476(12) 0.6695(15) 0.100(8) Uani 1.000000 1 . . .
C3 C 0.38396(10) 0.54710(4) 0.14173(8) 0.0505(2) Uani 1.000000 1 . . .
H3 H 0.3362(14) 0.5379(7) 0.0648(13) 0.084(5) Uani 1.000000 1 . . .
C5 C 0.53584(10) 0.57661(4) 0.25272(8) 0.0438(2) Uani 1.000000 1 . . .
H5 H 0.6182(11) 0.5934(5) 0.2823(10) 0.060(4) Uani 1.000000 1 . . .
C4 C 0.49895(11) 0.56897(4) 0.14039(9) 0.0504(2) Uani 1.000000 1 . . .
H4 H 0.5494(15) 0.5777(6) 0.0654(15) 0.077(4) Uani 1.000000 1 . . .
C6 C 0.44307(7) 0.56153(3) 0.44753(7) 0.03414(17) Uani 1.000000 1 . . .
C9 C 0.44164(10) 0.56480(3) 0.68159(8) 0.0449(2) Uani 1.000000 1 . . .
C8 C 0.54595(11) 0.57300(4) 0.62251(10) 0.0475(2) Uani 1.000000 1 . . .
H8 H 0.6270(13) 0.5786(6) 0.6691(12) 0.070(4) Uani 1.000000 1 . . .
C7 C 0.54656(9) 0.57143(4) 0.50691(8) 0.04311(19) Uani 1.000000 1 . . .
H7 H 0.6282(13) 0.5767(6) 0.4606(13) 0.073(4) Uani 1.000000 1 . . .


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 C1 2.0627(9) 2_665 ?
Fe1 C1 2.0627(9) . ?
Fe1 C2 2.0497(9) . ?
Fe1 C2 2.0497(9) 2_665 ?
Fe1 C3 2.0519(10) . ?
Fe1 C3 2.0519(10) 2_665 ?
Fe1 C5 2.0502(10) . ?
Fe1 C5 2.0502(10) 2_665 ?
Fe1 C4 2.0516(10) . ?
Fe1 C4 2.0516(10) 2_665 ?
C1 C2 1.4311(13) . ?
C1 C5 1.4356(13) . ?
C1 C6 1.4645(11) . ?
C12 H12 1.206(12) . ?
C12 O1 1.213(2) . ?
C12 C9 1.4649(16) . ?
C2 H2 1.102(18) . ?
C2 C3 1.4247(14) . ?
C11 H11 1.095(17) . ?
C11 C10 1.3821(13) . ?
C11 C6 1.4032(13) . ?
C10 H10 1.101(13) . ?
C10 C9 1.3975(15) . ?
C3 H3 1.094(16) . ?
C3 C4 1.4217(17) . ?
C5 H5 1.089(11) . ?
C5 C4 1.4210(16) . ?
C4 H4 1.087(16) . ?
C6 C7 1.3957(13) . ?
C9 C8 1.3943(17) . ?
C8 H8 1.085(15) . ?
C8 C7 1.3831(14) . ?
C7 H7 1.088(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C1 109.05(5) 2_665 . ?
C2 Fe1 C1 123.50(4) . 2_665 ?
C2 Fe1 C1 123.50(4) 2_665 . ?
C2 Fe1 C1 40.73(4) . . ?
C2 Fe1 C1 40.73(4) 2_665 2_665 ?
C2 Fe1 C2 159.57(5) 2_665 . ?
C3 Fe1 C1 158.51(4) . 2_665 ?
C3 Fe1 C1 68.48(4) 2_665 2_665 ?
C3 Fe1 C1 68.48(4) . . ?
C3 Fe1 C1 158.51(4) 2_665 . ?
C3 Fe1 C2 40.65(4) . . ?
C3 Fe1 C2 40.65(4) 2_665 2_665 ?
C3 Fe1 C2 158.59(4) . 2_665 ?
C3 Fe1 C2 158.59(4) 2_665 . ?
C3 Fe1 C3 121.89(6) 2_665 . ?
C5 Fe1 C1 124.68(4) . 2_665 ?
C5 Fe1 C1 40.86(4) 2_665 2_665 ?
C5 Fe1 C1 124.68(4) 2_665 . ?
C5 Fe1 C1 40.86(4) . . ?
C5 Fe1 C2 68.52(4) 2_665 2_665 ?
C5 Fe1 C2 107.99(4) . 2_665 ?
C5 Fe1 C2 68.52(4) . . ?
C5 Fe1 C2 107.99(4) 2_665 . ?
C5 Fe1 C3 68.37(5) . . ?
C5 Fe1 C3 68.37(5) 2_665 2_665 ?
C5 Fe1 C3 121.69(4) . 2_665 ?
C5 Fe1 C3 121.69(4) 2_665 . ?
C5 Fe1 C5 161.42(6) 2_665 . ?
C4 Fe1 C1 68.41(4) 2_665 2_665 ?
C4 Fe1 C1 68.41(4) . . ?
C4 Fe1 C1 160.19(5) 2_665 . ?
C4 Fe1 C1 160.19(5) . 2_665 ?
C4 Fe1 C2 68.29(4) 2_665 2_665 ?
C4 Fe1 C2 68.29(4) . . ?
C4 Fe1 C2 123.02(4) 2_665 . ?
C4 Fe1 C2 123.02(4) . 2_665 ?
C4 Fe1 C3 40.54(5) 2_665 2_665 ?
C4 Fe1 C3 40.54(5) . . ?
C4 Fe1 C3 106.29(5) 2_665 . ?
C4 Fe1 C3 106.29(5) . 2_665 ?
C4 Fe1 C5 156.83(4) . 2_665 ?
C4 Fe1 C5 40.54(5) 2_665 2_665 ?
C4 Fe1 C5 156.83(4) 2_665 . ?
C4 Fe1 C5 40.54(5) . . ?
C4 Fe1 C4 120.85(7) 2_665 . ?
C2 C1 Fe1 69.15(5) . 2_665 ?
C5 C1 Fe1 69.10(5) . 2_665 ?
C5 C1 C2 107.25(9) . . ?
C6 C1 Fe1 126.95(6) . 2_665 ?
C6 C1 C2 126.58(9) . . ?
C6 C1 C5 126.18(9) . . ?
O1 C12 H12 113.8(6) . . ?
C9 C12 H12 121.8(6) . . ?
C9 C12 O1 124.26(15) . . ?
C1 C2 Fe1 70.12(5) . 2_665 ?
H2 C2 Fe1 125.2(13) . 2_665 ?
H2 C2 C1 125.3(9) . . ?
C3 C2 Fe1 69.76(5) . 2_665 ?
C3 C2 C1 108.33(9) . . ?
C3 C2 H2 126.4(9) . . ?
C10 C11 H11 119.0(11) . . ?
C6 C11 H11 120.0(11) . . ?
C6 C11 C10 120.95(10) . . ?
H10 C10 C11 120.4(11) . . ?
C9 C10 C11 119.91(9) . . ?
C9 C10 H10 119.6(10) . . ?
C2 C3 Fe1 69.59(5) . 2_665 ?
H3 C3 Fe1 126.6(9) . 2_665 ?
H3 C3 C2 130.0(9) . . ?
C4 C3 Fe1 69.72(6) . 2_665 ?
C4 C3 C2 107.95(10) . . ?
C4 C3 H3 122.1(9) . . ?
C1 C5 Fe1 70.04(5) . . ?
H5 C5 Fe1 127.4(8) . . ?
H5 C5 C1 123.9(6) . . ?
C4 C5 Fe1 69.79(6) . . ?
C4 C5 C1 108.12(10) . . ?
C4 C5 H5 127.9(6) . . ?
C3 C4 Fe1 69.74(6) . 2_665 ?
C5 C4 Fe1 69.67(6) . 2_665 ?
C5 C4 C3 108.35(10) . . ?
H4 C4 Fe1 125.7(9) . 2_665 ?
H4 C4 C3 125.0(10) . . ?
H4 C4 C5 126.6(10) . . ?
C11 C6 C1 120.19(8) . . ?
C7 C6 C1 121.22(8) . . ?
C7 C6 C11 118.58(8) . . ?
C10 C9 C12 120.88(12) . . ?
C8 C9 C12 119.63(12) . . ?
C8 C9 C10 119.46(9) . . ?
H8 C8 C9 118.6(7) . . ?
C7 C8 C9 120.43(11) . . ?
C7 C8 H8 120.9(7) . . ?
C8 C7 C6 120.65(10) . . ?
H7 C7 C6 118.7(7) . . ?
H7 C7 C8 120.6(7) . . ?

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 C1 C2 C3 -59.51(6) . . . . ?
Fe1 C1 C2 C3 -59.51(6) 2_665 . . . ?
Fe1 C1 C5 C4 59.63(7) 2_665 . . . ?
Fe1 C1 C5 C4 59.63(7) . . . . ?
Fe1 C1 C6 C11 -103.41(8) . . . . ?
Fe1 C1 C6 C11 -103.41(8) 2_665 . . . ?
Fe1 C1 C6 C7 77.77(9) 2_665 . . . ?
Fe1 C1 C6 C7 77.77(9) . . . . ?
Fe1 C2 C1 C5 58.81(6) . . . . ?
Fe1 C2 C1 C5 58.81(6) 2_665 . . . ?
Fe1 C2 C1 C6 -121.23(5) 2_665 . . . ?
Fe1 C2 C1 C6 -121.23(5) . . . . ?
Fe1 C2 C3 C4 -59.39(7) 2_665 . . . ?
Fe1 C2 C3 C4 -59.39(7) . . . . ?
Fe1 C3 C2 C1 59.74(6) . . . . ?
Fe1 C3 C2 C1 59.74(6) 2_665 . . . ?
Fe1 C3 C4 C5 -59.17(7) . . . . ?
Fe1 C3 C4 C5 -59.17(7) 2_665 . . . ?
Fe1 C5 C1 C2 -58.84(6) . . . . ?
Fe1 C5 C1 C2 -58.84(6) 2_665 . . . ?
Fe1 C5 C1 C6 121.20(5) 2_665 . . . ?
Fe1 C5 C1 C6 121.20(5) . . . . ?
Fe1 C5 C4 C3 59.21(7) . . . . ?
Fe1 C5 C4 C3 59.21(7) 2_665 . . . ?
Fe1 C4 C3 C2 59.31(6) 2_665 . . . ?
Fe1 C4 C3 C2 59.31(6) . . . . ?
Fe1 C4 C5 C1 -59.79(6) 2_665 . . . ?
Fe1 C4 C5 C1 -59.79(6) . . . . ?
C1 C2 C3 C4 0.36(9) . . . . ?
C1 C5 C4 C3 -0.58(9) . . . . ?
C1 C6 C11 C10 -179.76(9) . . . . ?
C1 C6 C7 C8 179.93(10) . . . . ?
C12 C9 C10 C11 -176.67(10) . . . . ?
C12 C9 C8 C7 176.87(10) . . . . ?
C2 C3 C4 C5 0.14(9) . . . . ?
C11 C10 C9 C8 1.18(13) . . . . ?
C11 C6 C7 C8 1.09(10) . . . . ?
C10 C9 C8 C7 -1.00(11) . . . . ?
C6 C7 C8 C9 -0.14(11) . . . . ?


_olex2_date_sample_data_collection 2021-02-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.905
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_pms2_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2122280'
loop_
_audit_author_name
_audit_author_address
'Bernd M. Schmidt'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H75 Cl9 Fe3 N6 O0.39'
_chemical_formula_weight         1481.20

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1378(3)
_cell_length_b                   16.3059(3)
_cell_length_c                   19.0267(3)
_cell_angle_alpha                97.399(2)
_cell_angle_beta                 93.732(2)
_cell_angle_gamma                113.532(2)
_cell_volume                     3675.33(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    20985
_cell_measurement_theta_min      2.9840
_cell_measurement_theta_max      75.7580

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             1530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.030
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59203
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         79.452
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14936
_reflns_number_gt                10962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²+2.2232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     shelxt
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00056(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14936
_refine_ls_number_parameters     820
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1660
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.42138(5) 0.52437(4) 0.66608(3) 0.04230(15) Uani 1 1 d . . . . .
Fe2 Fe 0.73810(5) 0.50204(4) 0.95759(4) 0.04898(17) Uani 1 1 d . . . . .
Fe3 Fe 0.95015(5) 0.52187(4) 0.64324(4) 0.04799(17) Uani 1 1 d . . . . .
Cl4 Cl -0.00127(10) 0.07266(7) 0.84497(6) 0.0630(3) Uani 1 1 d . . . . .
Cl6 Cl -0.04424(11) 0.23393(8) 0.87767(6) 0.0668(3) Uani 1 1 d . . . . .
Cl7 Cl 0.13032(10) 0.23478(8) 0.79075(6) 0.0655(3) Uani 1 1 d . . . . .
Cl8 Cl 0.17202(11) 0.25127(8) 0.50731(6) 0.0703(3) Uani 1 1 d . . . . .
Cl10 Cl 0.02185(13) 0.09693(8) 0.56115(9) 0.0854(4) Uani 1 1 d . . . . .
Cl11 Cl -0.02561(14) 0.25434(9) 0.56514(8) 0.0827(4) Uani 1 1 d . . . . .
Cl12 Cl 0.51497(15) 0.20960(13) 1.01618(9) 0.0987(5) Uani 1 1 d . . . . .
Cl14 Cl 0.7237(2) 0.27886(15) 1.10823(9) 0.1377(9) Uani 1 1 d . . . . .
Cl15 Cl 0.63249(18) 0.09662(12) 1.03232(11) 0.1094(6) Uani 1 1 d . . . . .
N2 N 0.6812(3) 0.7452(3) 0.6591(2) 0.0633(10) Uani 1 1 d . . . . .
N40 N 0.7632(3) 0.7517(2) 0.99282(17) 0.0472(7) Uani 1 1 d . . . . .
N68 N 0.3034(3) 0.2680(2) 0.68964(18) 0.0526(8) Uani 1 1 d . . . . .
N76 N 0.7218(3) 0.2743(2) 0.55800(18) 0.0540(8) Uani 1 1 d . . . . .
N84 N 0.7008(3) 0.2533(2) 0.87708(18) 0.0474(7) Uani 1 1 d . . . . .
C5 C 0.0590(4) 0.1923(3) 0.8621(2) 0.0547(10) Uani 1 1 d . . . . .
H5 H 0.114538 0.213069 0.906158 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0814(5) 0.2147(3) 0.5715(3) 0.0667(13) Uani 1 1 d . . . . .
H9 H 0.125533 0.239776 0.620063 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6470(5) 0.2071(4) 1.0298(3) 0.0772(14) Uani 1 1 d . . . . .
H13 H 0.688353 0.228664 0.988791 0.093 Uiso 1 1 calc R U . . .
C24 C 0.9834(4) 0.8362(2) 0.8130(2) 0.0492(9) Uani 1 1 d . . . . .
C25 C 0.9442(3) 0.8321(2) 0.8804(2) 0.0474(9) Uani 1 1 d . . . . .
C26 C 0.8400(4) 0.8344(2) 0.8888(2) 0.0484(9) Uani 1 1 d . . . . .
C27 C 0.7714(4) 0.8364(2) 0.8293(2) 0.0506(10) Uani 1 1 d . . . . .
C28 C 0.8113(4) 0.8407(2) 0.7621(2) 0.0537(11) Uani 1 1 d . . . . .
C29 C 0.9167(4) 0.8399(2) 0.7544(2) 0.0523(10) Uani 1 1 d . . . . .
C33 C 1.0707(4) 0.6070(3) 0.7226(4) 0.0815(18) Uani 1 1 d . . . . .
C35 C 1.0079(4) 0.5234(3) 0.7459(2) 0.0620(12) Uani 1 1 d . . . . .
H35 H 0.963936 0.515847 0.787405 0.074 Uiso 1 1 calc R U . . .
C36 C 1.0195(3) 0.4531(3) 0.6998(2) 0.0487(9) Uani 1 1 d . . . . .
H36 H 0.984159 0.386939 0.702422 0.058 Uiso 1 1 calc R U . . .
C37 C 1.0879(4) 0.4930(3) 0.6482(3) 0.0581(11) Uani 1 1 d . . . . .
H37 H 1.109757 0.459768 0.608307 0.070 Uiso 1 1 calc R U . . .
C38 C 1.1195(4) 0.5875(4) 0.6627(4) 0.0810(18) Uani 1 1 d . . . . .
H38 H 1.168309 0.632925 0.635111 0.097 Uiso 1 1 calc R U . . .
C39 C 0.8044(4) 0.8362(3) 0.9628(2) 0.0492(9) Uani 1 1 d . . . . .
H39A H 0.869167 0.881539 0.996139 0.059 Uiso 1 1 calc R U . . .
H39B H 0.744909 0.858901 0.962447 0.059 Uiso 1 1 calc R U . . .
C41 C 0.7076(3) 0.6781(3) 0.9505(2) 0.0442(8) Uani 1 1 d . . . . .
H41 H 0.692760 0.679392 0.901176 0.053 Uiso 1 1 calc R U . . .
C42 C 0.6652(3) 0.5902(2) 0.9760(2) 0.0425(8) Uani 1 1 d . . . . .
C43 C 0.6972(3) 0.5691(3) 1.0414(2) 0.0458(8) Uani 1 1 d . . . . .
H43 H 0.751251 0.613656 1.081971 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6411(4) 0.4734(3) 1.0395(2) 0.0508(9) Uani 1 1 d . . . . .
H44 H 0.648706 0.439319 1.078191 0.061 Uiso 1 1 calc R U . . .
C45 C 0.5735(3) 0.4356(2) 0.9723(2) 0.0435(8) Uani 1 1 d . . . . .
H45 H 0.525421 0.369719 0.955250 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5875(3) 0.5055(2) 0.9332(2) 0.0430(8) Uani 1 1 d . . . . .
H46 H 0.550031 0.498194 0.883936 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7381(4) 0.8408(3) 0.6973(2) 0.0611(12) Uani 1 1 d . . . . .
H47A H 0.682092 0.863635 0.712166 0.073 Uiso 1 1 calc R U . . .
H47B H 0.784287 0.880265 0.665682 0.073 Uiso 1 1 calc R U . . .
C49 C 0.5780(4) 0.7159(3) 0.6432(2) 0.0585(11) Uani 1 1 d . . . . .
H49 H 0.542643 0.756008 0.653479 0.070 Uiso 1 1 calc R U . . .
C50 C 0.5092(4) 0.6222(3) 0.6091(2) 0.0486(9) Uani 1 1 d . . . . .
C51 C 0.3924(4) 0.5891(3) 0.5857(2) 0.0507(9) Uani 1 1 d . . . . .
H51 H 0.346780 0.625704 0.586901 0.061 Uiso 1 1 calc R U . . .
C52 C 0.3529(3) 0.4950(3) 0.5605(2) 0.0491(9) Uani 1 1 d . . . . .
H52 H 0.273654 0.453397 0.541396 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4421(3) 0.4688(3) 0.5678(2) 0.0456(8) Uani 1 1 d . . . . .
H53 H 0.437381 0.405964 0.554271 0.055 Uiso 1 1 calc R U . . .
C54 C 0.5399(3) 0.5467(3) 0.5985(2) 0.0477(9) Uani 1 1 d . . . . .
H54 H 0.616483 0.548875 0.609440 0.057 Uiso 1 1 calc R U . . .
C55 C 0.6582(4) 0.8370(3) 0.8381(2) 0.0565(10) Uani 1 1 d . . . . .
H55A H 0.625364 0.799914 0.874820 0.068 Uiso 1 1 calc R U . . .
H55B H 0.608357 0.807937 0.792445 0.068 Uiso 1 1 calc R U . . .
C56 C 0.6614(4) 0.9313(3) 0.8596(3) 0.0623(11) Uani 1 1 d . . . . .
H56A H 0.692781 0.968414 0.823207 0.094 Uiso 1 1 calc R U . . .
H56B H 0.708189 0.959847 0.905689 0.094 Uiso 1 1 calc R U . . .
H56C H 0.585274 0.926404 0.863654 0.094 Uiso 1 1 calc R U . . .
C57 C 1.0171(3) 0.8274(3) 0.9435(2) 0.0484(9) Uani 1 1 d . . . . .
H57A H 1.058203 0.790809 0.926720 0.058 Uiso 1 1 calc R U . . .
H57B H 0.968700 0.796224 0.978211 0.058 Uiso 1 1 calc R U . . .
C58 C 1.1017(4) 0.9219(3) 0.9814(2) 0.0564(10) Uani 1 1 d . . . . .
H58A H 1.149032 0.953447 0.947114 0.085 Uiso 1 1 calc R U . . .
H58B H 1.148692 0.915233 1.020508 0.085 Uiso 1 1 calc R U . . .
H58C H 1.061360 0.957120 1.000677 0.085 Uiso 1 1 calc R U . . .
C59 C 0.9587(4) 0.8441(3) 0.6815(2) 0.0599(11) Uani 1 1 d . . . . .
H59A H 0.894107 0.811706 0.643734 0.072 Uiso 1 1 calc R U . . .
H59B H 1.009145 0.812514 0.677862 0.072 Uiso 1 1 calc R U . . .
C60 C 1.0216(4) 0.9419(3) 0.6686(2) 0.0641(12) Uani 1 1 d . . . . .
H60A H 1.044474 0.940913 0.620582 0.096 Uiso 1 1 calc R U . . .
H60B H 1.088016 0.973367 0.704193 0.096 Uiso 1 1 calc R U . . .
H60C H 0.972332 0.973836 0.672692 0.096 Uiso 1 1 calc R U . . .
C61 C 0.4224(4) 0.1752(2) 0.6843(2) 0.0519(10) Uani 1 1 d . . . . .
C62 C 0.4816(4) 0.1777(2) 0.6253(2) 0.0525(10) Uani 1 1 d . . . . .
C63 C 0.5865(4) 0.1743(2) 0.6330(2) 0.0498(9) Uani 1 1 d . . . . .
C64 C 0.6351(4) 0.1723(2) 0.7009(2) 0.0499(9) Uani 1 1 d . . . . .
C65 C 0.5756(4) 0.1696(2) 0.7595(2) 0.0495(9) Uani 1 1 d . . . . .
C66 C 0.4692(4) 0.1730(2) 0.7520(2) 0.0486(9) Uani 1 1 d . . . . .
C67 C 0.3080(4) 0.1786(3) 0.6757(2) 0.0591(11) Uani 1 1 d . . . . .
H67A H 0.272350 0.149924 0.626209 0.071 Uiso 1 1 calc R U . . .
H67B H 0.261467 0.140574 0.707988 0.071 Uiso 1 1 calc R U . . .
C69 C 0.3937(4) 0.3385(3) 0.7101(2) 0.0511(9) Uani 1 1 d . . . . .
H69 H 0.462831 0.332639 0.712442 0.061 Uiso 1 1 calc R U . . .
C70 C 0.3943(3) 0.4283(3) 0.7300(2) 0.0479(9) Uani 1 1 d . . . . .
C71 C 0.4929(4) 0.5090(3) 0.7588(2) 0.0516(9) Uani 1 1 d . . . . .
H71 H 0.570677 0.513004 0.768215 0.062 Uiso 1 1 calc R U . . .
C72 C 0.4598(4) 0.5819(3) 0.7718(2) 0.0540(10) Uani 1 1 d . . . . .
H72 H 0.510563 0.646527 0.791396 0.065 Uiso 1 1 calc R U . . .
C73 C 0.3411(4) 0.5471(3) 0.7515(2) 0.0544(10) Uani 1 1 d . . . . .
H73 H 0.294755 0.583068 0.754069 0.065 Uiso 1 1 calc R U . . .
C74 C 0.3022(3) 0.4534(3) 0.7257(2) 0.0499(9) Uani 1 1 d . . . . .
H74 H 0.222913 0.411504 0.706760 0.060 Uiso 1 1 calc R U . . .
C75 C 0.6532(4) 0.1820(3) 0.5705(2) 0.0564(10) Uani 1 1 d . . . . .
H75A H 0.703336 0.150928 0.577438 0.068 Uiso 1 1 calc R U . . .
H75B H 0.600349 0.148510 0.526673 0.068 Uiso 1 1 calc R U . . .
C77 C 0.7300(3) 0.3412(2) 0.6028(2) 0.0467(9) Uani 1 1 d . . . . .
H77 H 0.693752 0.329873 0.644345 0.056 Uiso 1 1 calc R U . . .
C78 C 0.7922(3) 0.4349(2) 0.5942(2) 0.0464(9) Uani 1 1 d . . . . .
C79 C 0.8651(4) 0.4696(3) 0.5425(3) 0.0558(10) Uani 1 1 d . . . . .
H79 H 0.884532 0.432739 0.503850 0.067 Uiso 1 1 calc R U . . .
C80 C 0.9038(4) 0.5653(3) 0.5550(3) 0.0632(12) Uani 1 1 d . . . . .
H80 H 0.956043 0.607711 0.526869 0.076 Uiso 1 1 calc R U . . .
C81 C 0.8572(3) 0.5909(3) 0.6144(3) 0.0604(12) Uani 1 1 d . . . . .
H81 H 0.870477 0.654291 0.635390 0.073 Uiso 1 1 calc R U . . .
C82 C 0.7890(3) 0.5111(3) 0.6391(3) 0.0514(10) Uani 1 1 d . . . . .
H82 H 0.745535 0.508272 0.680660 0.062 Uiso 1 1 calc R U . . .
C83 C 0.6275(4) 0.1666(3) 0.8323(2) 0.0513(9) Uani 1 1 d . . . . .
H83A H 0.565934 0.134394 0.859350 0.062 Uiso 1 1 calc R U . . .
H83B H 0.671098 0.129483 0.824819 0.062 Uiso 1 1 calc R U . . .
C85 C 0.7141(3) 0.3270(3) 0.8551(2) 0.0485(9) Uani 1 1 d . . . . .
H85 H 0.673941 0.323165 0.810491 0.058 Uiso 1 1 calc R U . . .
C86 C 0.7867(3) 0.4162(3) 0.8938(3) 0.0576(11) Uani 1 1 d . . . . .
C87 C 0.8441(4) 0.4387(3) 0.9649(3) 0.0723(15) Uani 1 1 d . . . . .
H87 H 0.844912 0.396072 0.998177 0.087 Uiso 1 1 calc R U . . .
C88 C 0.9052(4) 0.5383(4) 0.9772(4) 0.086(2) Uani 1 1 d . . . . .
H88 H 0.954024 0.576107 1.022147 0.103 Uiso 1 1 calc R U . . .
C89 C 0.8825(4) 0.5722(3) 0.9169(4) 0.0820(18) Uani 1 1 d . . . . .
H89 H 0.911960 0.637664 0.911800 0.098 Uiso 1 1 calc R U . . .
C90 C 0.8099(4) 0.4989(3) 0.8655(3) 0.0688(14) Uani 1 1 d . . . . .
H90 H 0.778656 0.503270 0.817444 0.083 Uiso 1 1 calc R U . . .
C91 C 0.4095(4) 0.1789(3) 0.8170(2) 0.0594(11) Uani 1 1 d . . . . .
H91A H 0.364533 0.213953 0.809047 0.071 Uiso 1 1 calc R U . . .
H91B H 0.466463 0.212880 0.858960 0.071 Uiso 1 1 calc R U . . .
C92 C 0.3322(4) 0.0864(4) 0.8345(3) 0.0786(16) Uani 1 1 d . . . . .
H92A H 0.275262 0.052069 0.793440 0.118 Uiso 1 1 calc R U . . .
H92B H 0.295513 0.095828 0.876149 0.118 Uiso 1 1 calc R U . . .
H92C H 0.376489 0.052286 0.845133 0.118 Uiso 1 1 calc R U . . .
C93 C 0.7523(4) 0.1771(3) 0.7100(2) 0.0588(11) Uani 1 1 d . . . . .
H93A H 0.786848 0.206061 0.759678 0.071 Uiso 1 1 calc R U . . .
H93B H 0.796746 0.216637 0.677816 0.071 Uiso 1 1 calc R U . . .
C94 C 0.7604(6) 0.0852(4) 0.6947(3) 0.0814(17) Uani 1 1 d . . . . .
H94A H 0.737773 0.060186 0.643672 0.122 Uiso 1 1 calc R U . . .
H94B H 0.710868 0.043245 0.722711 0.122 Uiso 1 1 calc R U . . .
H94C H 0.837739 0.093670 0.707853 0.122 Uiso 1 1 calc R U . . .
C95 C 0.4325(4) 0.1855(3) 0.5529(2) 0.0594(11) Uani 1 1 d . . . . .
H95A H 0.494396 0.218464 0.526337 0.071 Uiso 1 1 calc R U . . .
H95B H 0.387773 0.221741 0.560558 0.071 Uiso 1 1 calc R U . . .
C96 C 0.3575(5) 0.0925(3) 0.5071(3) 0.0800(16) Uani 1 1 d . . . . .
H96A H 0.326408 0.101708 0.462086 0.120 Uiso 1 1 calc R U . . .
H96B H 0.296320 0.059273 0.533252 0.120 Uiso 1 1 calc R U . . .
H96C H 0.402210 0.057584 0.497047 0.120 Uiso 1 1 calc R U . . .
C30 C 1.0957(4) 0.8349(3) 0.8039(2) 0.0594(11) Uani 1 1 d . . . . .
H30A H 1.149830 0.865077 0.847713 0.071 Uiso 1 1 calc R U . A 1
H30B H 1.127234 0.863546 0.762896 0.071 Uiso 1 1 calc R U . A 1
N1 N 1.0624(7) 0.7316(7) 0.7898(5) 0.049(2) Uani 0.565(17) 1 d . U P B 1
C34 C 1.0940(6) 0.7062(6) 0.7331(5) 0.047(3) Uani 0.565(17) 1 d . U P B 1
H34 H 1.128682 0.745300 0.700622 0.056 Uiso 0.565(17) 1 calc R U P B 1
C1 C 1.0536(9) 0.6840(9) 0.7739(6) 0.043(3) Uani 0.435(17) 1 d . U P B 2
H1 H 0.999885 0.673157 0.806654 0.052 Uiso 0.435(17) 1 calc R U P B 2
N3 N 1.1212(9) 0.7616(7) 0.7652(5) 0.045(3) Uani 0.435(17) 1 d . U P B 2
O1 O 0.7490(7) 0.6314(5) 0.7607(5) 0.065(3) Uani 0.391(11) 1 d . . P . .


_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 C54 2.034(4) . ?
Fe1 C71 2.035(4) . ?
Fe1 C70 2.041(4) . ?
Fe1 C72 2.045(4) . ?
Fe1 C50 2.047(4) . ?
Fe1 C74 2.049(4) . ?
Fe1 C53 2.053(4) . ?
Fe1 C52 2.061(4) . ?
Fe1 C51 2.064(4) . ?
Fe1 C73 2.066(4) . ?
Fe2 C46 2.027(4) . ?
Fe2 C88 2.027(5) . ?
Fe2 C42 2.031(4) . ?
Fe2 C43 2.039(4) . ?
Fe2 C87 2.046(4) . ?
Fe2 C89 2.047(5) . ?
Fe2 C90 2.048(5) . ?
Fe2 C86 2.053(4) . ?
Fe2 C45 2.053(4) . ?
Fe2 C44 2.060(4) . ?
Fe3 C33 2.027(5) . ?
Fe3 C38 2.031(5) . ?
Fe3 C35 2.043(5) . ?
Fe3 C37 2.043(4) . ?
Fe3 C79 2.047(5) . ?
Fe3 C82 2.048(4) . ?
Fe3 C80 2.051(5) . ?
Fe3 C81 2.057(4) . ?
Fe3 C36 2.059(4) . ?
Fe3 C78 2.060(4) . ?
Cl4 C5 1.763(4) . ?
Cl6 C5 1.767(5) . ?
Cl7 C5 1.758(4) . ?
Cl8 C9 1.753(5) . ?
Cl10 C9 1.739(4) . ?
Cl11 C9 1.770(6) . ?
Cl12 C13 1.754(6) . ?
Cl14 C13 1.740(6) . ?
Cl15 C13 1.742(6) . ?
N2 C49 1.245(6) . ?
N2 C47 1.490(6) . ?
N40 C41 1.264(5) . ?
N40 C39 1.472(5) . ?
N68 C69 1.271(5) . ?
N68 C67 1.473(6) . ?
N76 C77 1.258(5) . ?
N76 C75 1.473(5) . ?
N84 C85 1.272(5) . ?
N84 C83 1.466(5) . ?
C24 C29 1.396(6) . ?
C24 C25 1.413(6) . ?
C24 C30 1.505(7) . ?
C25 C26 1.402(6) . ?
C25 C57 1.516(6) . ?
C26 C27 1.413(6) . ?
C26 C39 1.512(6) . ?
C27 C28 1.412(6) . ?
C27 C55 1.510(7) . ?
C28 C29 1.407(7) . ?
C28 C47 1.514(6) . ?
C29 C59 1.525(6) . ?
C33 C38 1.405(9) . ?
C33 C35 1.429(8) . ?
C33 C34 1.504(10) . ?
C33 C1 1.586(14) . ?
C35 C36 1.415(6) . ?
C36 C37 1.415(6) . ?
C37 C38 1.411(7) . ?
C41 C42 1.475(5) . ?
C42 C43 1.415(5) . ?
C42 C46 1.445(5) . ?
C43 C44 1.429(6) . ?
C44 C45 1.420(6) . ?
C45 C46 1.399(5) . ?
C49 C50 1.462(6) . ?
C50 C51 1.426(6) . ?
C50 C54 1.437(6) . ?
C51 C52 1.413(6) . ?
C52 C53 1.403(6) . ?
C53 C54 1.418(5) . ?
C55 C56 1.523(6) . ?
C57 C58 1.540(5) . ?
C59 C60 1.537(5) . ?
C61 C66 1.400(6) . ?
C61 C62 1.402(6) . ?
C61 C67 1.526(7) . ?
C62 C63 1.401(6) . ?
C62 C95 1.526(6) . ?
C63 C64 1.413(6) . ?
C63 C75 1.511(6) . ?
C64 C65 1.398(6) . ?
C64 C93 1.509(6) . ?
C65 C66 1.420(6) . ?
C65 C83 1.517(6) . ?
C66 C91 1.520(6) . ?
C69 C70 1.460(6) . ?
C70 C74 1.426(6) . ?
C70 C71 1.439(6) . ?
C71 C72 1.419(6) . ?
C72 C73 1.436(6) . ?
C73 C74 1.409(6) . ?
C77 C78 1.455(5) . ?
C78 C79 1.428(6) . ?
C78 C82 1.430(6) . ?
C79 C80 1.416(6) . ?
C80 C81 1.414(7) . ?
C81 C82 1.414(6) . ?
C85 C86 1.447(6) . ?
C86 C87 1.433(7) . ?
C86 C90 1.444(7) . ?
C87 C88 1.476(7) . ?
C88 C89 1.400(9) . ?
C89 C90 1.401(7) . ?
C91 C92 1.539(6) . ?
C93 C94 1.535(6) . ?
C95 C96 1.544(6) . ?
C30 N3 1.486(10) . ?
C30 N1 1.543(11) . ?
N1 C34 1.260(17) . ?
C1 N3 1.26(2) . ?

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
C54 Fe1 C71 105.42(17) . . ?
C54 Fe1 C70 120.90(17) . . ?
C71 Fe1 C70 41.35(16) . . ?
C54 Fe1 C72 122.17(17) . . ?
C71 Fe1 C72 40.69(17) . . ?
C70 Fe1 C72 68.75(16) . . ?
C54 Fe1 C50 41.22(16) . . ?
C71 Fe1 C50 121.43(17) . . ?
C70 Fe1 C50 157.73(17) . . ?
C72 Fe1 C50 107.39(17) . . ?
C54 Fe1 C74 157.84(17) . . ?
C71 Fe1 C74 68.86(17) . . ?
C70 Fe1 C74 40.80(17) . . ?
C72 Fe1 C74 68.24(17) . . ?
C50 Fe1 C74 160.00(18) . . ?
C54 Fe1 C53 40.60(15) . . ?
C71 Fe1 C53 122.07(17) . . ?
C70 Fe1 C53 106.79(16) . . ?
C72 Fe1 C53 158.40(18) . . ?
C50 Fe1 C53 68.28(15) . . ?
C74 Fe1 C53 123.06(16) . . ?
C54 Fe1 C52 67.85(16) . . ?
C71 Fe1 C52 158.73(17) . . ?
C70 Fe1 C52 123.33(16) . . ?
C72 Fe1 C52 159.96(18) . . ?
C50 Fe1 C52 67.68(16) . . ?
C74 Fe1 C52 109.33(16) . . ?
C53 Fe1 C52 39.87(16) . . ?
C54 Fe1 C51 68.68(16) . . ?
C71 Fe1 C51 158.39(17) . . ?
C70 Fe1 C51 159.59(17) . . ?
C72 Fe1 C51 123.62(17) . . ?
C50 Fe1 C51 40.59(17) . . ?
C74 Fe1 C51 124.33(17) . . ?
C53 Fe1 C51 67.77(16) . . ?
C52 Fe1 C51 40.06(17) . . ?
C54 Fe1 C73 159.67(17) . . ?
C71 Fe1 C73 68.70(18) . . ?
C70 Fe1 C73 68.34(17) . . ?
C72 Fe1 C73 40.88(18) . . ?
C50 Fe1 C73 123.99(17) . . ?
C74 Fe1 C73 40.04(17) . . ?
C53 Fe1 C73 158.97(17) . . ?
C52 Fe1 C73 124.45(17) . . ?
C51 Fe1 C73 109.24(17) . . ?
C46 Fe2 C88 162.5(2) . . ?
C46 Fe2 C42 41.72(14) . . ?
C88 Fe2 C42 123.62(18) . . ?
C46 Fe2 C43 68.67(15) . . ?
C88 Fe2 C43 106.26(19) . . ?
C42 Fe2 C43 40.70(15) . . ?
C46 Fe2 C87 154.03(17) . . ?
C88 Fe2 C87 42.5(2) . . ?
C42 Fe2 C87 162.76(17) . . ?
C43 Fe2 C87 125.6(2) . . ?
C46 Fe2 C89 125.9(2) . . ?
C88 Fe2 C89 40.2(3) . . ?
C42 Fe2 C89 105.27(19) . . ?
C43 Fe2 C89 117.59(19) . . ?
C87 Fe2 C89 70.1(3) . . ?
C46 Fe2 C90 108.3(2) . . ?
C88 Fe2 C90 67.7(3) . . ?
C42 Fe2 C90 118.06(19) . . ?
C43 Fe2 C90 151.83(17) . . ?
C87 Fe2 C90 69.7(2) . . ?
C89 Fe2 C90 40.0(2) . . ?
C46 Fe2 C86 120.49(17) . . ?
C88 Fe2 C86 68.67(18) . . ?
C42 Fe2 C86 154.23(19) . . ?
C43 Fe2 C86 164.61(19) . . ?
C87 Fe2 C86 40.9(2) . . ?
C89 Fe2 C86 68.56(18) . . ?
C90 Fe2 C86 41.24(19) . . ?
C46 Fe2 C45 40.09(15) . . ?
C88 Fe2 C45 155.3(3) . . ?
C42 Fe2 C45 68.85(15) . . ?
C43 Fe2 C45 68.23(15) . . ?
C87 Fe2 C45 119.9(2) . . ?
C89 Fe2 C45 164.1(2) . . ?
C90 Fe2 C45 128.51(19) . . ?
C86 Fe2 C45 109.93(16) . . ?
C46 Fe2 C44 68.14(16) . . ?
C88 Fe2 C44 119.7(3) . . ?
C42 Fe2 C44 68.86(16) . . ?
C43 Fe2 C44 40.80(16) . . ?
C87 Fe2 C44 107.3(2) . . ?
C89 Fe2 C44 152.9(2) . . ?
C90 Fe2 C44 166.20(17) . . ?
C86 Fe2 C44 127.95(18) . . ?
C45 Fe2 C44 40.39(16) . . ?
C33 Fe3 C38 40.5(3) . . ?
C33 Fe3 C35 41.1(2) . . ?
C38 Fe3 C35 68.5(2) . . ?
C33 Fe3 C37 68.2(2) . . ?
C38 Fe3 C37 40.5(2) . . ?
C35 Fe3 C37 68.11(18) . . ?
C33 Fe3 C79 159.0(2) . . ?
C38 Fe3 C79 123.0(2) . . ?
C35 Fe3 C79 158.39(19) . . ?
C37 Fe3 C79 107.68(19) . . ?
C33 Fe3 C82 121.4(2) . . ?
C38 Fe3 C82 155.5(2) . . ?
C35 Fe3 C82 109.15(19) . . ?
C37 Fe3 C82 163.17(17) . . ?
C79 Fe3 C82 68.38(18) . . ?
C33 Fe3 C80 122.5(2) . . ?
C38 Fe3 C80 105.8(2) . . ?
C35 Fe3 C80 160.3(2) . . ?
C37 Fe3 C80 120.5(2) . . ?
C79 Fe3 C80 40.43(18) . . ?
C82 Fe3 C80 67.84(19) . . ?
C33 Fe3 C81 106.45(19) . . ?
C38 Fe3 C81 119.62(19) . . ?
C35 Fe3 C81 124.9(2) . . ?
C37 Fe3 C81 155.06(19) . . ?
C79 Fe3 C81 68.10(19) . . ?
C82 Fe3 C81 40.30(17) . . ?
C80 Fe3 C81 40.3(2) . . ?
C33 Fe3 C36 68.35(19) . . ?
C38 Fe3 C36 68.10(19) . . ?
C35 Fe3 C36 40.36(17) . . ?
C37 Fe3 C36 40.36(18) . . ?
C79 Fe3 C36 122.76(17) . . ?
C82 Fe3 C36 126.89(17) . . ?
C80 Fe3 C36 156.77(19) . . ?
C81 Fe3 C36 162.4(2) . . ?
C33 Fe3 C78 158.1(2) . . ?
C38 Fe3 C78 160.9(2) . . ?
C35 Fe3 C78 123.33(19) . . ?
C37 Fe3 C78 125.72(18) . . ?
C79 Fe3 C78 40.69(17) . . ?
C82 Fe3 C78 40.75(16) . . ?
C80 Fe3 C78 68.02(17) . . ?
C81 Fe3 C78 68.12(16) . . ?
C36 Fe3 C78 110.05(16) . . ?
C49 N2 C47 115.8(4) . . ?
C41 N40 C39 117.9(3) . . ?
C69 N68 C67 119.2(4) . . ?
C77 N76 C75 119.0(4) . . ?
C85 N84 C83 119.2(3) . . ?
Cl7 C5 Cl4 110.1(2) . . ?
Cl7 C5 Cl6 111.3(2) . . ?
Cl4 C5 Cl6 110.7(2) . . ?
Cl10 C9 Cl8 110.5(3) . . ?
Cl10 C9 Cl11 109.6(3) . . ?
Cl8 C9 Cl11 110.9(3) . . ?
Cl14 C13 Cl15 110.4(3) . . ?
Cl14 C13 Cl12 110.6(3) . . ?
Cl15 C13 Cl12 110.3(4) . . ?
C29 C24 C25 119.7(4) . . ?
C29 C24 C30 120.0(4) . . ?
C25 C24 C30 120.3(4) . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 C57 120.7(4) . . ?
C24 C25 C57 119.2(4) . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 C39 118.5(4) . . ?
C27 C26 C39 121.2(4) . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 C55 120.5(4) . . ?
C26 C27 C55 120.3(4) . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 C47 119.7(4) . . ?
C27 C28 C47 120.1(4) . . ?
C24 C29 C28 120.5(4) . . ?
C24 C29 C59 119.8(4) . . ?
C28 C29 C59 119.7(4) . . ?
C38 C33 C35 107.9(4) . . ?
C38 C33 C34 108.2(6) . . ?
C35 C33 C34 143.4(6) . . ?
C38 C33 C1 145.5(7) . . ?
C35 C33 C1 106.5(7) . . ?
C38 C33 Fe3 69.9(3) . . ?
C35 C33 Fe3 70.0(3) . . ?
C34 C33 Fe3 118.1(4) . . ?
C1 C33 Fe3 121.8(4) . . ?
C36 C35 C33 107.6(4) . . ?
C36 C35 Fe3 70.4(2) . . ?
C33 C35 Fe3 68.9(3) . . ?
C35 C36 C37 107.9(4) . . ?
C35 C36 Fe3 69.2(2) . . ?
C37 C36 Fe3 69.2(2) . . ?
C38 C37 C36 108.3(5) . . ?
C38 C37 Fe3 69.3(3) . . ?
C36 C37 Fe3 70.4(2) . . ?
C33 C38 C37 108.3(5) . . ?
C33 C38 Fe3 69.6(3) . . ?
C37 C38 Fe3 70.2(3) . . ?
N40 C39 C26 119.1(3) . . ?
N40 C41 C42 121.3(3) . . ?
C43 C42 C46 106.6(3) . . ?
C43 C42 C41 128.9(3) . . ?
C46 C42 C41 124.2(3) . . ?
C43 C42 Fe2 70.0(2) . . ?
C46 C42 Fe2 69.0(2) . . ?
C41 C42 Fe2 121.5(3) . . ?
C42 C43 C44 108.8(3) . . ?
C42 C43 Fe2 69.3(2) . . ?
C44 C43 Fe2 70.4(2) . . ?
C45 C44 C43 107.3(3) . . ?
C45 C44 Fe2 69.5(2) . . ?
C43 C44 Fe2 68.8(2) . . ?
C46 C45 C44 108.7(3) . . ?
C46 C45 Fe2 68.9(2) . . ?
C44 C45 Fe2 70.1(2) . . ?
C45 C46 C42 108.6(3) . . ?
C45 C46 Fe2 71.0(2) . . ?
C42 C46 Fe2 69.3(2) . . ?
N2 C47 C28 107.0(3) . . ?
N2 C49 C50 122.5(5) . . ?
C51 C50 C54 107.7(3) . . ?
C51 C50 C49 123.4(4) . . ?
C54 C50 C49 128.7(4) . . ?
C51 C50 Fe1 70.3(2) . . ?
C54 C50 Fe1 68.9(2) . . ?
C49 C50 Fe1 122.2(3) . . ?
C52 C51 C50 107.4(4) . . ?
C52 C51 Fe1 69.9(2) . . ?
C50 C51 Fe1 69.1(2) . . ?
C53 C52 C51 109.2(3) . . ?
C53 C52 Fe1 69.8(2) . . ?
C51 C52 Fe1 70.1(2) . . ?
C52 C53 C54 108.2(3) . . ?
C52 C53 Fe1 70.4(2) . . ?
C54 C53 Fe1 69.0(2) . . ?
C53 C54 C50 107.4(4) . . ?
C53 C54 Fe1 70.4(2) . . ?
C50 C54 Fe1 69.9(2) . . ?
C27 C55 C56 114.1(4) . . ?
C25 C57 C58 112.5(3) . . ?
C29 C59 C60 112.7(3) . . ?
C66 C61 C62 120.6(4) . . ?
C66 C61 C67 119.4(4) . . ?
C62 C61 C67 120.0(4) . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 C95 119.9(4) . . ?
C61 C62 C95 120.0(4) . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 C75 120.2(4) . . ?
C64 C63 C75 119.5(4) . . ?
C65 C64 C63 119.6(4) . . ?
C65 C64 C93 120.7(4) . . ?
C63 C64 C93 119.7(4) . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 C83 119.5(4) . . ?
C66 C65 C83 119.9(4) . . ?
C61 C66 C65 119.1(4) . . ?
C61 C66 C91 120.5(4) . . ?
C65 C66 C91 120.4(4) . . ?
N68 C67 C61 118.2(3) . . ?
N68 C69 C70 122.0(4) . . ?
C74 C70 C71 107.4(4) . . ?
C74 C70 C69 128.2(4) . . ?
C71 C70 C69 124.3(4) . . ?
C74 C70 Fe1 69.9(2) . . ?
C71 C70 Fe1 69.1(2) . . ?
C69 C70 Fe1 126.3(3) . . ?
C72 C71 C70 107.7(4) . . ?
C72 C71 Fe1 70.0(2) . . ?
C70 C71 Fe1 69.5(2) . . ?
C71 C72 C73 108.3(4) . . ?
C71 C72 Fe1 69.3(2) . . ?
C73 C72 Fe1 70.4(2) . . ?
C74 C73 C72 107.6(4) . . ?
C74 C73 Fe1 69.3(2) . . ?
C72 C73 Fe1 68.8(2) . . ?
C73 C74 C70 108.9(4) . . ?
C73 C74 Fe1 70.6(2) . . ?
C70 C74 Fe1 69.3(2) . . ?
N76 C75 C63 116.9(3) . . ?
N76 C77 C78 123.4(4) . . ?
C79 C78 C82 107.3(4) . . ?
C79 C78 C77 129.0(4) . . ?
C82 C78 C77 123.8(4) . . ?
C79 C78 Fe3 69.2(2) . . ?
C82 C78 Fe3 69.2(2) . . ?
C77 C78 Fe3 126.9(3) . . ?
C80 C79 C78 107.9(4) . . ?
C80 C79 Fe3 69.9(3) . . ?
C78 C79 Fe3 70.1(2) . . ?
C81 C80 C79 108.6(4) . . ?
C81 C80 Fe3 70.1(3) . . ?
C79 C80 Fe3 69.6(3) . . ?
C80 C81 C82 108.0(4) . . ?
C80 C81 Fe3 69.7(2) . . ?
C82 C81 Fe3 69.5(2) . . ?
C81 C82 C78 108.3(4) . . ?
C81 C82 Fe3 70.2(2) . . ?
C78 C82 Fe3 70.0(2) . . ?
N84 C83 C65 117.6(3) . . ?
N84 C85 C86 123.9(4) . . ?
C87 C86 C90 108.8(4) . . ?
C87 C86 C85 127.6(5) . . ?
C90 C86 C85 123.6(5) . . ?
C87 C86 Fe2 69.3(2) . . ?
C90 C86 Fe2 69.2(2) . . ?
C85 C86 Fe2 126.2(3) . . ?
C86 C87 C88 104.6(5) . . ?
C86 C87 Fe2 69.8(3) . . ?
C88 C87 Fe2 68.1(3) . . ?
C89 C88 C87 109.7(5) . . ?
C89 C88 Fe2 70.7(3) . . ?
C87 C88 Fe2 69.5(2) . . ?
C88 C89 C90 108.4(5) . . ?
C88 C89 Fe2 69.1(3) . . ?
C90 C89 Fe2 70.0(3) . . ?
C89 C90 C86 108.5(6) . . ?
C89 C90 Fe2 70.0(3) . . ?
C86 C90 Fe2 69.6(3) . . ?
C66 C91 C92 114.4(4) . . ?
C64 C93 C94 115.0(4) . . ?
C62 C95 C96 113.0(4) . . ?
N3 C30 C24 128.8(5) . . ?
C24 C30 N1 100.1(5) . . ?
C34 N1 C30 112.4(9) . . ?
N1 C34 C33 112.5(9) . . ?
N3 C1 C33 110.6(11) . . ?
C1 N3 C30 111.8(11) . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_PMS5_auto
_database_code_depnum_ccdc_archive 'CCDC 2122279'
loop_
_audit_author_name
_audit_author_address
'Bernd M. Schmidt'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C113 H114 Cl18 Fe3 N6'
_chemical_formula_weight         2361.76

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0318(3)
_cell_length_b                   17.0394(2)
_cell_length_c                   21.0388(4)
_cell_angle_alpha                102.3950(10)
_cell_angle_beta                 99.882(2)
_cell_angle_gamma                91.2830(10)
_cell_volume                     5519.48(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    40746
_cell_measurement_theta_min      1.9830
_cell_measurement_theta_max      30.9110

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             2436
_exptl_transmission_factor_min   0.658
_exptl_transmission_factor_max   1.410
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.876
_shelx_estimated_absorpt_T_min   0.64792
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106018
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.979
_diffrn_reflns_theta_max         30.837
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28532
_reflns_number_gt                22150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1225P)²+8.6764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28532
_refine_ls_number_parameters     1270
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.2010
_refine_ls_wR_factor_gt          0.1848
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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 0.52594(3) 0.91146(2) 0.65365(2) 0.01865(9) Uani 1 1 d . . . . .
Fe2 Fe 0.25166(3) 0.42439(2) 0.49258(2) 0.01820(9) Uani 1 1 d . . . . .
Fe3 Fe -0.03259(3) 0.82316(2) 0.33910(2) 0.02093(10) Uani 1 1 d . . . . .
Cl4 Cl 0.69448(6) 0.09148(5) 0.92739(5) 0.03718(19) Uani 1 1 d . . . . .
Cl8 Cl 0.34885(6) 0.62792(5) 0.72554(5) 0.0397(2) Uani 1 1 d . . . . .
Cl7 Cl 0.58622(6) -0.02019(6) 0.96718(5) 0.0410(2) Uani 1 1 d . . . . .
Cl6 Cl 0.73986(7) -0.07274(5) 0.92003(5) 0.0396(2) Uani 1 1 d . . . . .
Cl12 Cl 0.59008(7) 0.69512(6) 0.93120(5) 0.0468(2) Uani 1 1 d . . . . .
Cl16 Cl 0.79778(7) 0.88351(6) 0.08503(5) 0.0496(2) Uani 1 1 d . . . . .
Cl20 Cl 0.24851(6) 0.81011(7) 0.51571(5) 0.0459(2) Uani 1 1 d . . . . .
Cl15 Cl 0.52519(8) 0.79666(6) 0.84301(5) 0.0493(2) Uani 1 1 d . . . . .
Cl24 Cl 0.16243(7) 0.54163(6) 0.27027(6) 0.0485(2) Uani 1 1 d . . . . .
Cl14 Cl 0.41244(7) 0.72577(9) 0.91159(5) 0.0564(3) Uani 1 1 d . . . . .
Cl10 Cl 0.20955(7) 0.71531(7) 0.76985(6) 0.0548(3) Uani 1 1 d . . . . .
Cl22 Cl 0.18149(8) 0.96659(7) 0.51775(6) 0.0561(3) Uani 1 1 d . . . . .
Cl27 Cl 0.30686(8) 0.63297(9) 0.24621(6) 0.0597(3) Uani 1 1 d . . . . .
Cl26 Cl 0.25537(8) 0.66849(8) 0.37396(7) 0.0608(3) Uani 1 1 d . . . . .
Cl18 Cl 0.87702(9) 0.77693(8) -0.01000(7) 0.0654(3) Uani 1 1 d . . . . .
Cl11 Cl 0.26389(8) 0.73633(9) 0.65139(8) 0.0661(3) Uani 1 1 d . . . . .
Cl19 Cl 0.76282(12) 0.71246(8) 0.06352(7) 0.0765(4) Uani 1 1 d . . . . .
Cl23 Cl 0.30444(9) 0.91136(9) 0.43578(7) 0.0663(3) Uani 1 1 d . . . . .
N63 N 0.66498(17) 0.80183(15) 0.29514(13) 0.0242(5) Uani 1 1 d . . . . .
N35 N 0.33066(17) 0.75656(16) 0.12569(13) 0.0244(5) Uani 1 1 d . . . . .
N117 N -0.15577(17) 0.89868(16) 0.70185(12) 0.0248(5) Uani 1 1 d . . . . .
N49 N 0.51060(16) 0.46443(15) 0.21180(13) 0.0226(5) Uani 1 1 d . . . . .
N103 N -0.01884(18) 0.59902(16) 0.77031(14) 0.0279(5) Uani 1 1 d . . . . .
N89 N 0.19115(16) 0.92460(16) 0.89510(13) 0.0239(5) Uani 1 1 d . . . . .
C94 C 0.25193(19) 0.93272(18) 0.79960(15) 0.0224(6) Uani 1 1 d . . . . .
C90 C 0.18165(19) 0.91589(17) 0.83275(15) 0.0221(5) Uani 1 1 d . . . . .
H90 H 0.127501 0.897925 0.806560 0.026 Uiso 1 1 calc R U . . .
C74 C 0.5000(2) 0.80072(17) 0.67282(15) 0.0241(6) Uani 1 1 d . . . . .
H74 H 0.462567 0.788795 0.700396 0.029 Uiso 1 1 calc R U . . .
C122 C -0.0713(2) 0.86250(18) 0.61688(15) 0.0229(6) Uani 1 1 d . . . . .
C71 C 0.55260(18) 0.82033(16) 0.58071(14) 0.0208(5) Uani 1 1 d . . . . .
C67 C 0.50448(19) 0.78168(17) 0.39434(15) 0.0225(6) Uani 1 1 d . . . . .
H67 H 0.459626 0.758069 0.359198 0.027 Uiso 1 1 calc R U . . .
C125 C -0.04603(19) 0.76989(17) 0.41572(14) 0.0213(5) Uani 1 1 d . . . . .
C68 C 0.57977(19) 0.81009(17) 0.37997(14) 0.0210(5) Uani 1 1 d . . . . .
C108 C 0.03533(18) 0.58508(17) 0.66895(15) 0.0216(5) Uani 1 1 d . . . . .
C111 C 0.13014(18) 0.45575(18) 0.49957(15) 0.0223(6) Uani 1 1 d . . . . .
C75 C 0.47795(19) 0.79833(17) 0.60360(15) 0.0226(6) Uani 1 1 d . . . . .
H75 H 0.423150 0.784509 0.577219 0.027 Uiso 1 1 calc R U . . .
C121 C 0.00535(19) 0.83478(18) 0.60191(15) 0.0233(6) Uani 1 1 d . . . . .
H121 H 0.051565 0.834257 0.636733 0.028 Uiso 1 1 calc R U . . .
C54 C 0.46631(18) 0.49676(17) 0.31815(15) 0.0215(5) Uani 1 1 d . . . . .
C40 C 0.19490(19) 0.77151(18) 0.15935(15) 0.0231(6) Uani 1 1 d . . . . .
C86 C -0.09949(18) 0.86464(18) 0.81173(14) 0.0209(5) Uani 1 1 d . . . . .
C64 C 0.59311(19) 0.79177(17) 0.31095(14) 0.0222(6) Uani 1 1 d . . . . .
H64 H 0.545973 0.771573 0.276759 0.027 Uiso 1 1 calc R U . . .
C129 C -0.1161(2) 0.74692(19) 0.36170(15) 0.0253(6) Uani 1 1 d . . . . .
H129 H -0.173977 0.756127 0.363561 0.030 Uiso 1 1 calc R U . . .
C126 C 0.02924(19) 0.74470(17) 0.39078(15) 0.0228(6) Uani 1 1 d . . . . .
H126 H 0.085308 0.751752 0.415616 0.027 Uiso 1 1 calc R U . . .
C105 C 0.09970(18) 0.50035(17) 0.55826(15) 0.0217(5) Uani 1 1 d . . . . .
C118 C -0.08461(19) 0.87948(18) 0.68601(15) 0.0231(6) Uani 1 1 d . . . . .
H118 H -0.038380 0.875962 0.719987 0.028 Uiso 1 1 calc R U . . .
C50 C 0.49688(18) 0.51754(17) 0.26155(15) 0.0222(6) Uani 1 1 d . . . . .
H50 H 0.506926 0.572777 0.261806 0.027 Uiso 1 1 calc R U . . .
C65 C 0.55814(18) 0.82291(16) 0.51182(14) 0.0202(5) Uani 1 1 d . . . . .
C88 C 0.11675(19) 0.9129(2) 0.92584(14) 0.0246(6) Uani 1 1 d . . . . .
H88A H 0.100178 0.966743 0.946447 0.030 Uiso 1 1 calc R U . . .
H88B H 0.135107 0.884820 0.962002 0.030 Uiso 1 1 calc R U . . .
C57 C 0.37626(18) 0.44492(17) 0.48651(15) 0.0217(5) Uani 1 1 d . . . . .
C43 C 0.0199(2) 0.88191(19) 0.27873(16) 0.0264(6) Uani 1 1 d . . . . .
C115 C 0.16030(19) 0.48884(19) 0.45021(15) 0.0249(6) Uani 1 1 d . . . . .
H115 H 0.165011 0.544447 0.449976 0.030 Uiso 1 1 calc R U . . .
C106 C 0.08004(19) 0.58108(18) 0.56395(15) 0.0234(6) Uani 1 1 d . . . . .
H106 H 0.087935 0.607818 0.529987 0.028 Uiso 1 1 calc R U . . .
C53 C 0.44469(19) 0.41738(17) 0.32072(16) 0.0241(6) Uani 1 1 d . . . . .
H53 H 0.450157 0.374437 0.284797 0.029 Uiso 1 1 calc R U . . .
C36 C 0.25432(19) 0.73137(18) 0.11843(14) 0.0231(6) Uani 1 1 d . . . . .
H36 H 0.234222 0.684493 0.085177 0.028 Uiso 1 1 calc R U . . .
C120 C 0.01534(19) 0.80775(18) 0.53659(15) 0.0236(6) Uani 1 1 d . . . . .
H120 H 0.068291 0.788998 0.527351 0.028 Uiso 1 1 calc R U . . .
C34 C 0.38228(19) 0.71407(18) 0.07928(15) 0.0232(6) Uani 1 1 d . . . . .
H34A H 0.399198 0.750752 0.052423 0.028 Uiso 1 1 calc R U . . .
H34B H 0.348154 0.667530 0.048875 0.028 Uiso 1 1 calc R U . . .
C85 C -0.10893(19) 0.78092(18) 0.80391(14) 0.0222(6) Uani 1 1 d . . . . .
C72 C 0.62086(19) 0.83589(18) 0.63677(15) 0.0228(6) Uani 1 1 d . . . . .
H72 H 0.678033 0.851338 0.636350 0.027 Uiso 1 1 calc R U . . .
C104 C 0.00187(18) 0.63122(18) 0.72537(15) 0.0229(6) Uani 1 1 d . . . . .
H104 H -0.004607 0.687140 0.728569 0.027 Uiso 1 1 calc R U . . .
C87 C -0.02582(18) 0.90811(17) 0.85022(14) 0.0204(5) Uani 1 1 d . . . . .
C58 C 0.35339(19) 0.50153(18) 0.54114(15) 0.0242(6) Uani 1 1 d . . . . .
H58 H 0.356487 0.558446 0.547019 0.029 Uiso 1 1 calc R U . . .
C93 C 0.2326(2) 0.94380(19) 0.73493(16) 0.0256(6) Uani 1 1 d . . . . .
H93 H 0.175217 0.937963 0.712757 0.031 Uiso 1 1 calc R U . . .
C51 C 0.40741(17) 0.46298(17) 0.42903(15) 0.0210(5) Uani 1 1 d . . . . .
C98 C 0.5358(2) 1.01365(18) 0.72707(16) 0.0282(6) Uani 1 1 d . . . . .
H98 H 0.561049 1.018747 0.772152 0.034 Uiso 1 1 calc R U . . .
C28 C 0.46118(19) 0.68478(17) 0.11627(14) 0.0211(5) Uani 1 1 d . . . . .
C119 C -0.05131(19) 0.80782(17) 0.48451(14) 0.0213(5) Uani 1 1 d . . . . .
C91 C 0.38109(19) 0.97037(17) 0.73352(15) 0.0222(6) Uani 1 1 d . . . . .
C97 C 0.4481(2) 0.99073(17) 0.69874(16) 0.0237(6) Uani 1 1 d . . . . .
C32 C 0.60265(19) 0.71423(18) 0.18352(14) 0.0222(6) Uani 1 1 d . . . . .
C29 C 0.46454(19) 0.60368(17) 0.12039(14) 0.0217(5) Uani 1 1 d . . . . .
C31 C 0.60677(19) 0.63319(18) 0.18653(15) 0.0228(6) Uani 1 1 d . . . . .
C66 C 0.49423(19) 0.78748(17) 0.45943(15) 0.0227(6) Uani 1 1 d . . . . .
H66 H 0.442830 0.766936 0.468186 0.027 Uiso 1 1 calc R U . . .
C52 C 0.4156(2) 0.40102(18) 0.37471(16) 0.0258(6) Uani 1 1 d . . . . .
H52 H 0.400886 0.346891 0.375268 0.031 Uiso 1 1 calc R U . . .
C39 C 0.2215(2) 0.83792(19) 0.21080(16) 0.0269(6) Uani 1 1 d . . . . .
H39 H 0.278982 0.858301 0.220168 0.032 Uiso 1 1 calc R U . . .
C56 C 0.43011(19) 0.54187(17) 0.42697(15) 0.0230(6) Uani 1 1 d . . . . .
H56 H 0.425670 0.584746 0.463230 0.028 Uiso 1 1 calc R U . . .
C55 C 0.45909(19) 0.55818(17) 0.37243(15) 0.0235(6) Uani 1 1 d . . . . .
H55 H 0.474343 0.612229 0.371989 0.028 Uiso 1 1 calc R U . . .
C59 C 0.3254(2) 0.4579(2) 0.58482(15) 0.0268(6) Uani 1 1 d . . . . .
H59 H 0.306493 0.480691 0.624800 0.032 Uiso 1 1 calc R U . . .
C100 C 0.5179(2) 1.01250(18) 0.61561(18) 0.0293(7) Uani 1 1 d . . . . .
H100 H 0.529129 1.016519 0.573498 0.035 Uiso 1 1 calc R U . . .
C130 C -0.0133(2) 0.99808(18) 0.85525(15) 0.0240(6) Uani 1 1 d . . . . .
H13A H -0.039008 1.010330 0.812476 0.029 Uiso 1 1 calc R U . . .
H13B H 0.048196 1.012980 0.863079 0.029 Uiso 1 1 calc R U . . .
C127 C 0.0054(2) 0.70719(18) 0.32214(15) 0.0251(6) Uani 1 1 d . . . . .
H127 H 0.042777 0.685601 0.293285 0.030 Uiso 1 1 calc R U . . .
C61 C 0.3612(2) 0.36599(19) 0.49814(16) 0.0256(6) Uani 1 1 d . . . . .
H61 H 0.370383 0.316582 0.470001 0.031 Uiso 1 1 calc R U . . .
C69 C 0.6415(2) 0.85069(18) 0.43222(16) 0.0257(6) Uani 1 1 d . . . . .
H69 H 0.691506 0.873861 0.423362 0.031 Uiso 1 1 calc R U . . .
C33 C 0.52970(19) 0.74054(18) 0.14831(14) 0.0221(6) Uani 1 1 d . . . . .
C30 C 0.53806(19) 0.57758(17) 0.15409(14) 0.0222(6) Uani 1 1 d . . . . .
C78 C 0.6845(2) 0.60339(18) 0.22572(15) 0.0251(6) Uani 1 1 d . . . . .
H78A H 0.710887 0.647834 0.262795 0.030 Uiso 1 1 calc R U . . .
H78B H 0.665875 0.559149 0.244836 0.030 Uiso 1 1 calc R U . . .
C37 C 0.0795(2) 0.84566(19) 0.23623(15) 0.0245(6) Uani 1 1 d . . . . .
C70 C 0.6306(2) 0.85761(19) 0.49701(15) 0.0257(6) Uani 1 1 d . . . . .
H70 H 0.672880 0.886380 0.532063 0.031 Uiso 1 1 calc R U . . .
C84 C -0.04385(19) 0.73993(18) 0.83475(14) 0.0223(6) Uani 1 1 d . . . . .
C62 C 0.6725(2) 0.77523(18) 0.22466(15) 0.0243(6) Uani 1 1 d . . . . .
H62A H 0.727931 0.751324 0.222256 0.029 Uiso 1 1 calc R U . . .
H62B H 0.672163 0.823020 0.204918 0.029 Uiso 1 1 calc R U . . .
C132 C -0.1883(2) 0.73329(19) 0.76206(15) 0.0254(6) Uani 1 1 d . . . . .
H13C H -0.172700 0.679681 0.740009 0.030 Uiso 1 1 calc R U . . .
H13D H -0.212133 0.761561 0.727193 0.030 Uiso 1 1 calc R U . . .
C128 C -0.0839(2) 0.70790(19) 0.30477(16) 0.0280(6) Uani 1 1 d . . . . .
H128 H -0.116730 0.686024 0.262275 0.034 Uiso 1 1 calc R U . . .
C82 C 0.03798(18) 0.86665(18) 0.88199(14) 0.0212(5) Uani 1 1 d . . . . .
C101 C 0.4380(2) 0.99056(18) 0.62963(16) 0.0258(6) Uani 1 1 d . . . . .
H101 H 0.386574 0.977919 0.598459 0.031 Uiso 1 1 calc R U . . .
C114 C 0.1821(2) 0.4249(2) 0.40153(15) 0.0271(6) Uani 1 1 d . . . . .
H114 H 0.203943 0.430292 0.363376 0.033 Uiso 1 1 calc R U . . .
C112 C 0.1336(2) 0.37007(19) 0.48053(17) 0.0275(6) Uani 1 1 d . . . . .
H112 H 0.117452 0.332293 0.504164 0.033 Uiso 1 1 calc R U . . .
C107 C 0.04912(19) 0.62241(18) 0.61876(15) 0.0243(6) Uani 1 1 d . . . . .
H107 H 0.037165 0.677334 0.621942 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1640(2) 0.87474(19) 0.24876(16) 0.0260(6) Uani 1 1 d . . . . .
H38 H 0.182699 0.920349 0.283680 0.031 Uiso 1 1 calc R U . . .
C109 C 0.0544(2) 0.50395(18) 0.66359(17) 0.0278(6) Uani 1 1 d . . . . .
H109 H 0.045556 0.477088 0.697270 0.033 Uiso 1 1 calc R U . . .
C92 C 0.2958(2) 0.96312(19) 0.70275(16) 0.0265(6) Uani 1 1 d . . . . .
H92 H 0.281111 0.971612 0.659143 0.032 Uiso 1 1 calc R U . . .
C73 C 0.5880(2) 0.82415(18) 0.69307(15) 0.0251(6) Uani 1 1 d . . . . .
H73 H 0.619440 0.830818 0.736671 0.030 Uiso 1 1 calc R U . . .
C99 C 0.5781(2) 1.02740(19) 0.67575(18) 0.0322(7) Uani 1 1 d . . . . .
H99 H 0.636400 1.043666 0.680797 0.039 Uiso 1 1 calc R U . . .
C80 C 0.3884(2) 0.54473(18) 0.08997(15) 0.0248(6) Uani 1 1 d . . . . .
H80A H 0.335997 0.573709 0.093819 0.030 Uiso 1 1 calc R U . . .
H80B H 0.388711 0.502479 0.115777 0.030 Uiso 1 1 calc R U . . .
C123 C -0.1365(2) 0.8672(2) 0.56522(17) 0.0342(8) Uani 1 1 d . . . . .
H123 H -0.188257 0.888845 0.574586 0.041 Uiso 1 1 calc R U . . .
C95 C 0.3367(2) 0.9397(2) 0.83079(15) 0.0262(6) Uani 1 1 d . . . . .
H95 H 0.351211 0.931858 0.874611 0.031 Uiso 1 1 calc R U . . .
C116 C -0.16525(19) 0.90644(19) 0.77168(14) 0.0233(6) Uani 1 1 d . . . . .
H11A H -0.222397 0.883902 0.772540 0.028 Uiso 1 1 calc R U . . .
H11B H -0.161747 0.964343 0.793348 0.028 Uiso 1 1 calc R U . . .
C110 C 0.0860(2) 0.46328(18) 0.60934(16) 0.0273(6) Uani 1 1 d . . . . .
H110 H 0.098786 0.408611 0.606590 0.033 Uiso 1 1 calc R U . . .
C113 C 0.1653(2) 0.3511(2) 0.42003(17) 0.0292(7) Uani 1 1 d . . . . .
H113 H 0.173794 0.298734 0.396300 0.035 Uiso 1 1 calc R U . . .
C76 C 0.5235(2) 0.82850(18) 0.14564(15) 0.0242(6) Uani 1 1 d . . . . .
H76A H 0.555050 0.862334 0.187490 0.029 Uiso 1 1 calc R U . . .
H76B H 0.463246 0.841782 0.141740 0.029 Uiso 1 1 calc R U . . .
C48 C 0.5428(2) 0.48974(17) 0.15740(15) 0.0234(6) Uani 1 1 d . . . . .
H48A H 0.511024 0.456910 0.115172 0.028 Uiso 1 1 calc R U . . .
H48B H 0.602878 0.476343 0.160175 0.028 Uiso 1 1 calc R U . . .
C83 C 0.03051(19) 0.78260(19) 0.87223(14) 0.0225(6) Uani 1 1 d . . . . .
C47 C -0.0712(2) 0.8763(2) 0.26215(18) 0.0321(7) Uani 1 1 d . . . . .
H47 H -0.104225 0.850725 0.220590 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3304(2) 0.3739(2) 0.55845(16) 0.0293(7) Uani 1 1 d . . . . .
H60 H 0.315816 0.331180 0.577761 0.035 Uiso 1 1 calc R U . . .
C96 C 0.3999(2) 0.9581(2) 0.79780(16) 0.0270(6) Uani 1 1 d . . . . .
H96 H 0.457373 0.962429 0.819532 0.032 Uiso 1 1 calc R U . . .
C102 C -0.0522(2) 0.64905(19) 0.82559(16) 0.0267(6) Uani 1 1 d . . . . .
H10A H -0.023348 0.635514 0.867044 0.032 Uiso 1 1 calc R U . . .
H10B H -0.113126 0.632938 0.820178 0.032 Uiso 1 1 calc R U . . .
C133 C -0.2563(2) 0.7224(2) 0.80332(17) 0.0303(7) Uani 1 1 d . . . . .
H13E H -0.233354 0.693448 0.837371 0.045 Uiso 1 1 calc R U . . .
H13F H -0.306005 0.691431 0.774419 0.045 Uiso 1 1 calc R U . . .
H13G H -0.272845 0.775274 0.824492 0.045 Uiso 1 1 calc R U . . .
C79 C 0.7507(2) 0.5733(2) 0.18330(18) 0.0320(7) Uani 1 1 d . . . . .
H79A H 0.798620 0.554477 0.210550 0.048 Uiso 1 1 calc R U . . .
H79B H 0.770816 0.617349 0.165412 0.048 Uiso 1 1 calc R U . . .
H79C H 0.725161 0.528862 0.146772 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0331(2) 0.94616(19) 0.37104(18) 0.0335(8) Uani 1 1 d . . . . .
H45 H -0.036303 0.975040 0.414428 0.040 Uiso 1 1 calc R U . . .
C44 C 0.0429(2) 0.92526(18) 0.34630(17) 0.0276(6) Uani 1 1 d . . . . .
H44 H 0.099109 0.937897 0.370431 0.033 Uiso 1 1 calc R U . . .
C42 C 0.0532(2) 0.7797(2) 0.18351(16) 0.0295(7) Uani 1 1 d . . . . .
H42 H -0.004499 0.759815 0.173550 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6916(2) 0.00833(19) 0.96455(15) 0.0252(6) Uani 1 1 d . . . . .
H5 H 0.724107 0.023957 1.010850 0.030 Uiso 1 1 calc R U . . .
C134 C 0.1026(2) 0.7380(2) 0.90169(16) 0.0284(6) Uani 1 1 d . . . . .
H13H H 0.156968 0.768313 0.904357 0.034 Uiso 1 1 calc R U . . .
H13I H 0.103630 0.684599 0.871933 0.034 Uiso 1 1 calc R U . . .
C46 C -0.1032(2) 0.9161(2) 0.3193(2) 0.0369(8) Uani 1 1 d . . . . .
H46 H -0.161359 0.921534 0.322179 0.044 Uiso 1 1 calc R U . . .
C131 C -0.0523(2) 1.0500(2) 0.91057(17) 0.0298(7) Uani 1 1 d . . . . .
H13J H -0.025513 1.040075 0.953394 0.045 Uiso 1 1 calc R U . . .
H13K H -0.113379 1.035978 0.903100 0.045 Uiso 1 1 calc R U . . .
H13L H -0.042939 1.106994 0.910523 0.045 Uiso 1 1 calc R U . . .
C77 C 0.5590(2) 0.8484(2) 0.08747(17) 0.0320(7) Uani 1 1 d . . . . .
H77A H 0.619226 0.837624 0.092114 0.048 Uiso 1 1 calc R U . . .
H77B H 0.552427 0.905425 0.087174 0.048 Uiso 1 1 calc R U . . .
H77C H 0.527940 0.815060 0.045892 0.048 Uiso 1 1 calc R U . . .
C81 C 0.3856(2) 0.5041(2) 0.01691(17) 0.0322(7) Uani 1 1 d . . . . .
H81A H 0.434526 0.471076 0.012973 0.048 Uiso 1 1 calc R U . . .
H81B H 0.387330 0.545374 -0.008922 0.048 Uiso 1 1 calc R U . . .
H81C H 0.333130 0.469800 0.000111 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1102(2) 0.7430(2) 0.14551(16) 0.0282(6) Uani 1 1 d . . . . .
H41 H 0.091318 0.698132 0.109910 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5023(2) 0.7133(2) 0.87443(16) 0.0304(7) Uani 1 1 d . . . . .
H13 H 0.490426 0.665221 0.836712 0.037 Uiso 1 1 calc R U . . .
C124 C -0.1264(2) 0.8405(2) 0.50011(16) 0.0337(7) Uani 1 1 d . . . . .
H124 H -0.171370 0.844585 0.465367 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2513(2) 0.6668(2) 0.70093(19) 0.0339(7) Uani 1 1 d . . . . .
H9 H 0.210556 0.621528 0.674468 0.041 Uiso 1 1 calc R U . . .
C135 C 0.0952(3) 0.7263(3) 0.97129(18) 0.0415(9) Uani 1 1 d . . . . .
H13M H 0.097103 0.778993 1.001611 0.062 Uiso 1 1 calc R U . . .
H13N H 0.142400 0.695888 0.987347 0.062 Uiso 1 1 calc R U . . .
H13O H 0.041353 0.696562 0.969095 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7872(3) 0.7916(2) 0.02659(19) 0.0393(8) Uani 1 1 d . . . . .
H17 H 0.738086 0.794265 -0.009099 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2196(3) 0.8827(2) 0.4693(2) 0.0403(8) Uani 1 1 d . . . . .
H21 H 0.172785 0.858011 0.431929 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2625(3) 0.5918(3) 0.3033(2) 0.0420(9) Uani 1 1 d . . . . .
H25 H 0.301728 0.551788 0.318158 0.050 Uiso 1 1 calc R U . . .
C139 C 0.9166(9) 0.5007(8) 0.0857(5) 0.178(5) Uani 1 1 d . U . . .
H13P H 0.946398 0.450857 0.073818 0.214 Uiso 1 1 calc R U . . .
H13Q H 0.860282 0.486581 0.094775 0.214 Uiso 1 1 calc R U . . .
C140 C 0.8264(10) 0.5313(9) -0.0809(6) 0.188(7) Uani 1 1 d . U . . .
H14D H 0.785623 0.494815 -0.115096 0.282 Uiso 1 1 calc R U . . .
H14E H 0.875265 0.544739 -0.099689 0.282 Uiso 1 1 calc R U . . .
H14F H 0.799248 0.580631 -0.064354 0.282 Uiso 1 1 calc R U . . .
C141 C 0.9705(6) 0.5617(11) 0.1467(6) 0.183(6) Uani 1 1 d . U . . .
H14A H 1.027957 0.569881 0.138356 0.275 Uiso 1 1 calc R U . . .
H14B H 0.973254 0.539846 0.186439 0.275 Uiso 1 1 calc R U . . .
H14C H 0.943686 0.613237 0.153327 0.275 Uiso 1 1 calc R U . . .
C138 C 0.9093(10) 0.5432(6) 0.0364(5) 0.164(5) Uani 1 1 d . U . . .
H13R H 0.966455 0.555808 0.028028 0.197 Uiso 1 1 calc R U . . .
H13S H 0.883606 0.594720 0.051168 0.197 Uiso 1 1 calc R U . . .
C137 C 0.8531(6) 0.4945(8) -0.0298(5) 0.138(4) Uani 1 1 d . U . . .
H13T H 0.885106 0.448166 -0.047273 0.166 Uiso 1 1 calc R U . . .
H13U H 0.801758 0.472109 -0.018064 0.166 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 C72 2.044(3) . ?
Fe1 C71 2.045(3) . ?
Fe1 C100 2.046(3) . ?
Fe1 C101 2.047(3) . ?
Fe1 C98 2.048(3) . ?
Fe1 C75 2.050(3) . ?
Fe1 C73 2.050(3) . ?
Fe1 C97 2.052(3) . ?
Fe1 C99 2.054(3) . ?
Fe1 C74 2.060(3) . ?
Fe2 C61 2.036(3) . ?
Fe2 C112 2.040(3) . ?
Fe2 C113 2.045(3) . ?
Fe2 C114 2.046(3) . ?
Fe2 C115 2.047(3) . ?
Fe2 C58 2.046(3) . ?
Fe2 C59 2.048(3) . ?
Fe2 C57 2.050(3) . ?
Fe2 C111 2.053(3) . ?
Fe2 C60 2.053(3) . ?
Fe3 C129 2.028(3) . ?
Fe3 C47 2.034(3) . ?
Fe3 C46 2.041(3) . ?
Fe3 C128 2.042(3) . ?
Fe3 C43 2.049(3) . ?
Fe3 C125 2.051(3) . ?
Fe3 C127 2.056(3) . ?
Fe3 C45 2.060(3) . ?
Fe3 C44 2.060(3) . ?
Fe3 C126 2.065(3) . ?
Cl4 C5 1.762(3) . ?
Cl8 C9 1.751(4) . ?
Cl7 C5 1.760(3) . ?
Cl6 C5 1.768(3) . ?
Cl12 C13 1.763(4) . ?
Cl16 C17 1.756(4) . ?
Cl20 C21 1.757(4) . ?
Cl15 C13 1.746(3) . ?
Cl24 C25 1.758(4) . ?
Cl14 C13 1.749(4) . ?
Cl10 C9 1.754(4) . ?
Cl22 C21 1.756(4) . ?
Cl27 C25 1.753(4) . ?
Cl26 C25 1.778(4) . ?
Cl18 C17 1.744(4) . ?
Cl11 C9 1.767(4) . ?
Cl19 C17 1.762(4) . ?
Cl23 C21 1.741(4) . ?
N63 C64 1.271(4) . ?
N63 C62 1.481(4) . ?
N35 C36 1.261(4) . ?
N35 C34 1.471(4) . ?
N117 C118 1.273(4) . ?
N117 C116 1.481(4) . ?
N49 C50 1.282(4) . ?
N49 C48 1.472(4) . ?
N103 C104 1.276(4) . ?
N103 C102 1.474(4) . ?
N89 C90 1.270(4) . ?
N89 C88 1.480(4) . ?
C94 C95 1.395(4) . ?
C94 C93 1.397(4) . ?
C94 C90 1.476(4) . ?
C74 C73 1.424(4) . ?
C74 C75 1.430(4) . ?
C122 C121 1.388(4) . ?
C122 C123 1.390(5) . ?
C122 C118 1.474(4) . ?
C71 C75 1.435(4) . ?
C71 C72 1.438(4) . ?
C71 C65 1.477(4) . ?
C67 C66 1.390(4) . ?
C67 C68 1.394(4) . ?
C125 C129 1.435(4) . ?
C125 C126 1.435(4) . ?
C125 C119 1.470(4) . ?
C68 C69 1.391(4) . ?
C68 C64 1.472(4) . ?
C108 C107 1.389(4) . ?
C108 C109 1.407(4) . ?
C108 C104 1.467(4) . ?
C111 C115 1.429(4) . ?
C111 C112 1.434(4) . ?
C111 C105 1.470(4) . ?
C121 C120 1.391(4) . ?
C54 C55 1.397(4) . ?
C54 C53 1.403(4) . ?
C54 C50 1.469(4) . ?
C40 C39 1.389(4) . ?
C40 C41 1.393(4) . ?
C40 C36 1.475(4) . ?
C86 C85 1.402(4) . ?
C86 C87 1.405(4) . ?
C86 C116 1.521(4) . ?
C129 C128 1.425(4) . ?
C126 C127 1.429(4) . ?
C105 C110 1.403(4) . ?
C105 C106 1.403(4) . ?
C65 C66 1.389(4) . ?
C65 C70 1.403(4) . ?
C88 C82 1.520(4) . ?
C57 C58 1.439(4) . ?
C57 C61 1.440(4) . ?
C57 C51 1.472(4) . ?
C43 C44 1.435(5) . ?
C43 C47 1.438(5) . ?
C43 C37 1.476(4) . ?
C115 C114 1.421(4) . ?
C106 C107 1.391(4) . ?
C53 C52 1.377(4) . ?
C120 C119 1.393(4) . ?
C34 C28 1.520(4) . ?
C85 C84 1.411(4) . ?
C85 C132 1.521(4) . ?
C72 C73 1.426(4) . ?
C87 C82 1.412(4) . ?
C87 C130 1.520(4) . ?
C58 C59 1.421(5) . ?
C93 C92 1.381(4) . ?
C51 C56 1.396(4) . ?
C51 C52 1.407(4) . ?
C98 C99 1.427(5) . ?
C98 C97 1.438(5) . ?
C28 C29 1.405(4) . ?
C28 C33 1.410(4) . ?
C119 C124 1.397(4) . ?
C91 C96 1.396(4) . ?
C91 C92 1.400(4) . ?
C91 C97 1.474(4) . ?
C97 C101 1.434(4) . ?
C32 C31 1.398(4) . ?
C32 C33 1.409(4) . ?
C32 C62 1.521(4) . ?
C29 C30 1.401(4) . ?
C29 C80 1.520(4) . ?
C31 C30 1.412(4) . ?
C31 C78 1.531(4) . ?
C39 C38 1.395(4) . ?
C56 C55 1.387(4) . ?
C59 C60 1.428(5) . ?
C100 C101 1.422(4) . ?
C100 C99 1.425(5) . ?
C130 C131 1.536(4) . ?
C127 C128 1.415(5) . ?
C61 C60 1.420(5) . ?
C69 C70 1.384(4) . ?
C33 C76 1.517(4) . ?
C30 C48 1.516(4) . ?
C78 C79 1.530(5) . ?
C37 C38 1.393(4) . ?
C37 C42 1.398(5) . ?
C84 C83 1.402(4) . ?
C84 C102 1.519(4) . ?
C132 C133 1.537(4) . ?
C82 C83 1.402(4) . ?
C114 C113 1.426(5) . ?
C112 C113 1.427(5) . ?
C109 C110 1.384(4) . ?
C80 C81 1.537(4) . ?
C123 C124 1.386(5) . ?
C95 C96 1.388(4) . ?
C76 C77 1.532(4) . ?
C83 C134 1.514(4) . ?
C47 C46 1.430(5) . ?
C45 C46 1.423(6) . ?
C45 C44 1.429(5) . ?
C42 C41 1.389(5) . ?
C134 C135 1.543(5) . ?
C139 C138 1.378(13) . ?
C139 C141 1.575(19) . ?
C140 C137 1.368(15) . ?
C138 C137 1.575(14) . ?

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
C72 Fe1 C71 41.19(11) . . ?
C72 Fe1 C100 119.82(13) . . ?
C71 Fe1 C100 106.61(12) . . ?
C72 Fe1 C101 154.55(12) . . ?
C71 Fe1 C101 119.17(12) . . ?
C100 Fe1 C101 40.65(13) . . ?
C72 Fe1 C98 125.67(13) . . ?
C71 Fe1 C98 162.90(13) . . ?
C100 Fe1 C98 68.66(14) . . ?
C101 Fe1 C98 68.68(14) . . ?
C72 Fe1 C75 68.74(12) . . ?
C71 Fe1 C75 41.04(12) . . ?
C100 Fe1 C75 125.30(13) . . ?
C101 Fe1 C75 107.26(13) . . ?
C98 Fe1 C75 154.97(13) . . ?
C72 Fe1 C73 40.75(12) . . ?
C71 Fe1 C73 69.05(12) . . ?
C100 Fe1 C73 155.02(14) . . ?
C101 Fe1 C73 163.17(13) . . ?
C98 Fe1 C73 107.89(14) . . ?
C75 Fe1 C73 68.46(12) . . ?
C72 Fe1 C97 163.19(13) . . ?
C71 Fe1 C97 154.25(12) . . ?
C100 Fe1 C97 68.92(12) . . ?
C101 Fe1 C97 40.96(12) . . ?
C98 Fe1 C97 41.08(13) . . ?
C75 Fe1 C97 119.58(12) . . ?
C73 Fe1 C97 125.74(12) . . ?
C72 Fe1 C99 107.62(13) . . ?
C71 Fe1 C99 125.21(13) . . ?
C100 Fe1 C99 40.66(15) . . ?
C101 Fe1 C99 68.36(14) . . ?
C98 Fe1 C99 40.71(13) . . ?
C75 Fe1 C99 162.75(14) . . ?
C73 Fe1 C99 120.53(15) . . ?
C97 Fe1 C99 68.83(13) . . ?
C72 Fe1 C74 68.51(12) . . ?
C71 Fe1 C74 68.99(12) . . ?
C100 Fe1 C74 162.84(14) . . ?
C101 Fe1 C74 125.80(13) . . ?
C98 Fe1 C74 120.35(13) . . ?
C75 Fe1 C74 40.72(12) . . ?
C73 Fe1 C74 40.52(12) . . ?
C97 Fe1 C74 107.43(12) . . ?
C99 Fe1 C74 155.23(14) . . ?
C61 Fe2 C112 124.55(13) . . ?
C61 Fe2 C113 106.12(13) . . ?
C112 Fe2 C113 40.89(13) . . ?
C61 Fe2 C114 119.10(13) . . ?
C112 Fe2 C114 68.70(14) . . ?
C113 Fe2 C114 40.78(14) . . ?
C61 Fe2 C115 154.61(13) . . ?
C112 Fe2 C115 68.53(13) . . ?
C113 Fe2 C115 68.47(13) . . ?
C114 Fe2 C115 40.63(12) . . ?
C61 Fe2 C58 68.83(13) . . ?
C112 Fe2 C58 155.43(13) . . ?
C113 Fe2 C58 162.76(13) . . ?
C114 Fe2 C58 126.03(13) . . ?
C115 Fe2 C58 108.61(13) . . ?
C61 Fe2 C59 68.48(13) . . ?
C112 Fe2 C59 120.34(14) . . ?
C113 Fe2 C59 154.53(14) . . ?
C114 Fe2 C59 163.83(14) . . ?
C115 Fe2 C59 127.01(13) . . ?
C58 Fe2 C59 40.61(13) . . ?
C61 Fe2 C57 41.27(12) . . ?
C112 Fe2 C57 161.99(12) . . ?
C113 Fe2 C57 124.36(12) . . ?
C114 Fe2 C57 106.56(12) . . ?
C115 Fe2 C57 119.95(12) . . ?
C58 Fe2 C57 41.13(12) . . ?
C59 Fe2 C57 68.96(12) . . ?
C61 Fe2 C111 162.55(13) . . ?
C112 Fe2 C111 41.01(12) . . ?
C113 Fe2 C111 68.97(12) . . ?
C114 Fe2 C111 68.84(12) . . ?
C115 Fe2 C111 40.80(12) . . ?
C58 Fe2 C111 120.71(12) . . ?
C59 Fe2 C111 108.33(12) . . ?
C57 Fe2 C111 155.23(12) . . ?
C61 Fe2 C60 40.64(13) . . ?
C112 Fe2 C60 106.97(14) . . ?
C113 Fe2 C60 118.94(14) . . ?
C114 Fe2 C60 153.76(13) . . ?
C115 Fe2 C60 163.93(13) . . ?
C58 Fe2 C60 68.68(13) . . ?
C59 Fe2 C60 40.77(13) . . ?
C57 Fe2 C60 69.16(13) . . ?
C111 Fe2 C60 125.85(13) . . ?
C129 Fe3 C47 118.60(14) . . ?
C129 Fe3 C46 104.07(14) . . ?
C47 Fe3 C46 41.10(14) . . ?
C129 Fe3 C128 40.99(13) . . ?
C47 Fe3 C128 103.35(15) . . ?
C46 Fe3 C128 119.13(16) . . ?
C129 Fe3 C43 155.92(13) . . ?
C47 Fe3 C43 41.24(13) . . ?
C46 Fe3 C43 69.09(13) . . ?
C128 Fe3 C43 120.77(13) . . ?
C129 Fe3 C125 41.18(12) . . ?
C47 Fe3 C125 156.48(13) . . ?
C46 Fe3 C125 121.91(13) . . ?
C128 Fe3 C125 68.88(12) . . ?
C43 Fe3 C125 161.64(13) . . ?
C129 Fe3 C127 68.75(13) . . ?
C47 Fe3 C127 120.38(14) . . ?
C46 Fe3 C127 155.62(16) . . ?
C128 Fe3 C127 40.41(13) . . ?
C43 Fe3 C127 107.50(12) . . ?
C125 Fe3 C127 68.84(12) . . ?
C129 Fe3 C45 121.80(13) . . ?
C47 Fe3 C45 68.84(15) . . ?
C46 Fe3 C45 40.62(16) . . ?
C128 Fe3 C45 156.42(15) . . ?
C43 Fe3 C45 68.79(13) . . ?
C125 Fe3 C45 108.99(13) . . ?
C127 Fe3 C45 162.56(15) . . ?
C129 Fe3 C44 159.80(13) . . ?
C47 Fe3 C44 68.89(15) . . ?
C46 Fe3 C44 68.48(15) . . ?
C128 Fe3 C44 159.13(13) . . ?
C43 Fe3 C44 40.87(13) . . ?
C125 Fe3 C44 125.68(13) . . ?
C127 Fe3 C44 125.65(13) . . ?
C45 Fe3 C44 40.58(13) . . ?
C129 Fe3 C126 68.67(12) . . ?
C47 Fe3 C126 158.52(13) . . ?
C46 Fe3 C126 160.33(14) . . ?
C128 Fe3 C126 68.12(13) . . ?
C43 Fe3 C126 124.90(12) . . ?
C125 Fe3 C126 40.81(12) . . ?
C127 Fe3 C126 40.59(12) . . ?
C45 Fe3 C126 126.59(14) . . ?
C44 Fe3 C126 111.76(13) . . ?
C64 N63 C62 118.2(3) . . ?
C36 N35 C34 117.7(3) . . ?
C118 N117 C116 118.3(3) . . ?
C50 N49 C48 119.9(3) . . ?
C104 N103 C102 119.5(3) . . ?
C90 N89 C88 119.6(3) . . ?
C95 C94 C93 118.7(3) . . ?
C95 C94 C90 122.6(3) . . ?
C93 C94 C90 118.7(3) . . ?
N89 C90 C94 122.2(3) . . ?
C73 C74 C75 107.9(3) . . ?
C73 C74 Fe1 69.36(17) . . ?
C75 C74 Fe1 69.24(16) . . ?
C121 C122 C123 118.7(3) . . ?
C121 C122 C118 119.9(3) . . ?
C123 C122 C118 121.3(3) . . ?
C75 C71 C72 107.1(3) . . ?
C75 C71 C65 126.0(3) . . ?
C72 C71 C65 126.9(3) . . ?
C75 C71 Fe1 69.66(16) . . ?
C72 C71 Fe1 69.37(16) . . ?
C65 C71 Fe1 127.96(19) . . ?
C66 C67 C68 120.8(3) . . ?
C129 C125 C126 107.1(3) . . ?
C129 C125 C119 126.2(3) . . ?
C126 C125 C119 126.6(3) . . ?
C129 C125 Fe3 68.54(17) . . ?
C126 C125 Fe3 70.12(16) . . ?
C119 C125 Fe3 129.1(2) . . ?
C69 C68 C67 118.4(3) . . ?
C69 C68 C64 122.5(3) . . ?
C67 C68 C64 119.0(3) . . ?
C107 C108 C109 118.3(3) . . ?
C107 C108 C104 119.2(3) . . ?
C109 C108 C104 122.5(3) . . ?
C115 C111 C112 107.0(3) . . ?
C115 C111 C105 126.9(3) . . ?
C112 C111 C105 126.1(3) . . ?
C115 C111 Fe2 69.38(17) . . ?
C112 C111 Fe2 69.01(17) . . ?
C105 C111 Fe2 127.5(2) . . ?
C74 C75 C71 108.5(3) . . ?
C74 C75 Fe1 70.04(17) . . ?
C71 C75 Fe1 69.30(16) . . ?
C122 C121 C120 120.8(3) . . ?
C55 C54 C53 118.0(3) . . ?
C55 C54 C50 119.0(3) . . ?
C53 C54 C50 122.9(3) . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 C36 121.3(3) . . ?
C41 C40 C36 119.4(3) . . ?
C85 C86 C87 120.5(3) . . ?
C85 C86 C116 119.0(3) . . ?
C87 C86 C116 120.1(3) . . ?
N63 C64 C68 122.8(3) . . ?
C128 C129 C125 108.1(3) . . ?
C128 C129 Fe3 70.03(18) . . ?
C125 C129 Fe3 70.27(17) . . ?
C127 C126 C125 108.3(3) . . ?
C127 C126 Fe3 69.37(17) . . ?
C125 C126 Fe3 69.08(16) . . ?
C110 C105 C106 117.5(3) . . ?
C110 C105 C111 121.6(3) . . ?
C106 C105 C111 120.9(3) . . ?
N117 C118 C122 122.4(3) . . ?
N49 C50 C54 122.9(3) . . ?
C66 C65 C70 117.8(3) . . ?
C66 C65 C71 121.3(3) . . ?
C70 C65 C71 120.7(3) . . ?
N89 C88 C82 118.2(2) . . ?
C58 C57 C61 106.5(3) . . ?
C58 C57 C51 127.3(3) . . ?
C61 C57 C51 126.1(3) . . ?
C58 C57 Fe2 69.28(16) . . ?
C61 C57 Fe2 68.83(17) . . ?
C51 C57 Fe2 125.8(2) . . ?
C44 C43 C47 107.4(3) . . ?
C44 C43 C37 125.6(3) . . ?
C47 C43 C37 126.9(3) . . ?
C44 C43 Fe3 69.99(17) . . ?
C47 C43 Fe3 68.80(18) . . ?
C37 C43 Fe3 123.6(2) . . ?
C114 C115 C111 108.8(3) . . ?
C114 C115 Fe2 69.67(18) . . ?
C111 C115 Fe2 69.82(17) . . ?
C107 C106 C105 120.7(3) . . ?
C52 C53 C54 120.8(3) . . ?
N35 C36 C40 122.8(3) . . ?
C121 C120 C119 120.8(3) . . ?
N35 C34 C28 110.8(2) . . ?
C86 C85 C84 119.8(3) . . ?
C86 C85 C132 120.9(3) . . ?
C84 C85 C132 119.3(3) . . ?
C73 C72 C71 108.3(3) . . ?
C73 C72 Fe1 69.87(17) . . ?
C71 C72 Fe1 69.44(16) . . ?
N103 C104 C108 122.4(3) . . ?
C86 C87 C82 119.2(3) . . ?
C86 C87 C130 120.4(3) . . ?
C82 C87 C130 120.4(3) . . ?
C59 C58 C57 108.4(3) . . ?
C59 C58 Fe2 69.78(18) . . ?
C57 C58 Fe2 69.59(16) . . ?
C92 C93 C94 120.9(3) . . ?
C56 C51 C52 118.1(3) . . ?
C56 C51 C57 121.1(3) . . ?
C52 C51 C57 120.8(3) . . ?
C99 C98 C97 108.2(3) . . ?
C99 C98 Fe1 69.87(18) . . ?
C97 C98 Fe1 69.63(17) . . ?
C29 C28 C33 120.4(3) . . ?
C29 C28 C34 120.3(3) . . ?
C33 C28 C34 119.2(3) . . ?
C120 C119 C124 117.7(3) . . ?
C120 C119 C125 121.7(3) . . ?
C124 C119 C125 120.4(3) . . ?
C96 C91 C92 117.7(3) . . ?
C96 C91 C97 121.7(3) . . ?
C92 C91 C97 120.6(3) . . ?
C101 C97 C98 107.0(3) . . ?
C101 C97 C91 126.1(3) . . ?
C98 C97 C91 126.9(3) . . ?
C101 C97 Fe1 69.35(16) . . ?
C98 C97 Fe1 69.29(17) . . ?
C91 C97 Fe1 126.0(2) . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 C62 119.7(3) . . ?
C33 C32 C62 120.0(3) . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 C80 119.9(3) . . ?
C28 C29 C80 120.5(3) . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 C78 121.0(3) . . ?
C30 C31 C78 118.9(3) . . ?
C67 C66 C65 120.9(3) . . ?
C53 C52 C51 121.2(3) . . ?
C40 C39 C38 120.1(3) . . ?
C55 C56 C51 120.6(3) . . ?
C56 C55 C54 121.3(3) . . ?
C58 C59 C60 108.5(3) . . ?
C58 C59 Fe2 69.61(17) . . ?
C60 C59 Fe2 69.78(18) . . ?
C101 C100 C99 108.1(3) . . ?
C101 C100 Fe1 69.72(17) . . ?
C99 C100 Fe1 69.94(19) . . ?
C87 C130 C131 113.7(2) . . ?
C128 C127 C126 107.9(3) . . ?
C128 C127 Fe3 69.25(18) . . ?
C126 C127 Fe3 70.04(17) . . ?
C60 C61 C57 109.0(3) . . ?
C60 C61 Fe2 70.31(18) . . ?
C57 C61 Fe2 69.90(16) . . ?
C70 C69 C68 120.5(3) . . ?
C32 C33 C28 119.6(3) . . ?
C32 C33 C76 120.7(3) . . ?
C28 C33 C76 119.7(3) . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 C48 119.8(3) . . ?
C31 C30 C48 119.9(3) . . ?
C79 C78 C31 112.8(3) . . ?
C38 C37 C42 118.3(3) . . ?
C38 C37 C43 120.9(3) . . ?
C42 C37 C43 120.7(3) . . ?
C69 C70 C65 121.2(3) . . ?
C83 C84 C85 120.1(3) . . ?
C83 C84 C102 119.4(3) . . ?
C85 C84 C102 120.5(3) . . ?
N63 C62 C32 114.3(2) . . ?
C85 C132 C133 112.4(2) . . ?
C127 C128 C129 108.6(3) . . ?
C127 C128 Fe3 70.34(18) . . ?
C129 C128 Fe3 68.99(18) . . ?
C83 C82 C87 120.6(3) . . ?
C83 C82 C88 119.4(3) . . ?
C87 C82 C88 120.0(3) . . ?
C100 C101 C97 108.6(3) . . ?
C100 C101 Fe1 69.63(18) . . ?
C97 C101 Fe1 69.70(17) . . ?
C115 C114 C113 107.9(3) . . ?
C115 C114 Fe2 69.70(18) . . ?
C113 C114 Fe2 69.56(18) . . ?
C113 C112 C111 108.4(3) . . ?
C113 C112 Fe2 69.75(18) . . ?
C111 C112 Fe2 69.98(17) . . ?
C108 C107 C106 121.4(3) . . ?
C37 C38 C39 121.0(3) . . ?
C110 C109 C108 120.1(3) . . ?
C93 C92 C91 120.9(3) . . ?
C74 C73 C72 108.4(3) . . ?
C74 C73 Fe1 70.12(17) . . ?
C72 C73 Fe1 69.38(17) . . ?
C100 C99 C98 108.1(3) . . ?
C100 C99 Fe1 69.40(18) . . ?
C98 C99 Fe1 69.41(17) . . ?
C29 C80 C81 114.3(3) . . ?
C124 C123 C122 120.4(3) . . ?
C96 C95 C94 120.0(3) . . ?
N117 C116 C86 114.5(2) . . ?
C109 C110 C105 122.0(3) . . ?
C114 C113 C112 107.9(3) . . ?
C114 C113 Fe2 69.65(18) . . ?
C112 C113 Fe2 69.35(18) . . ?
C33 C76 C77 112.4(3) . . ?
N49 C48 C30 117.6(2) . . ?
C82 C83 C84 119.7(3) . . ?
C82 C83 C134 120.2(3) . . ?
C84 C83 C134 120.1(3) . . ?
C46 C47 C43 107.9(3) . . ?
C46 C47 Fe3 69.73(18) . . ?
C43 C47 Fe3 69.96(17) . . ?
C61 C60 C59 107.6(3) . . ?
C61 C60 Fe2 69.05(17) . . ?
C59 C60 Fe2 69.45(17) . . ?
C95 C96 C91 121.7(3) . . ?
N103 C102 C84 118.2(3) . . ?
C46 C45 C44 108.0(3) . . ?
C46 C45 Fe3 69.0(2) . . ?
C44 C45 Fe3 69.74(18) . . ?
C45 C44 C43 108.3(3) . . ?
C45 C44 Fe3 69.68(19) . . ?
C43 C44 Fe3 69.14(18) . . ?
C41 C42 C37 120.8(3) . . ?
Cl7 C5 Cl4 110.42(17) . . ?
Cl7 C5 Cl6 110.54(17) . . ?
Cl4 C5 Cl6 109.64(17) . . ?
C83 C134 C135 113.0(3) . . ?
C45 C46 C47 108.4(3) . . ?
C45 C46 Fe3 70.39(19) . . ?
C47 C46 Fe3 69.17(18) . . ?
C42 C41 C40 120.3(3) . . ?
Cl15 C13 Cl14 111.6(2) . . ?
Cl15 C13 Cl12 110.51(19) . . ?
Cl14 C13 Cl12 110.34(19) . . ?
C123 C124 C119 121.4(3) . . ?
Cl8 C9 Cl10 110.9(2) . . ?
Cl8 C9 Cl11 110.2(2) . . ?
Cl10 C9 Cl11 108.9(2) . . ?
Cl18 C17 Cl16 111.1(2) . . ?
Cl18 C17 Cl19 113.2(2) . . ?
Cl16 C17 Cl19 109.8(2) . . ?
Cl23 C21 Cl22 110.9(2) . . ?
Cl23 C21 Cl20 110.9(2) . . ?
Cl22 C21 Cl20 110.8(2) . . ?
Cl27 C25 Cl24 113.5(2) . . ?
Cl27 C25 Cl26 109.9(2) . . ?
Cl24 C25 Cl26 109.8(2) . . ?
C138 C139 C141 102.9(12) . . ?
C139 C138 C137 111.8(12) . . ?
C140 C137 C138 120.5(12) . . ?

_refine_diff_density_max         2.082
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_pg160smartsb_sq
_database_code_depnum_ccdc_archive 'CCDC 2085773'
loop_
_audit_author_name
_audit_author_address
'Bernd M. Schmidt'
;Heinrich Heine University Dusseldorf
Germany
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H54 Fe3 N8, 0.5(H2 O), C3 H3'
_chemical_formula_sum            'C75 H58 Fe3 N8 O0.50'
_chemical_formula_weight         1246.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H54 N7 Fe3'
_chemical_oxdiff_usercomment     'AK1016 kryst z benzen/(CH2Cl2 lub CHCl3)'
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'
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                   10.8575(2)
_cell_length_b                   16.0366(2)
_cell_length_c                   19.8722(3)
_cell_angle_alpha                107.9320(10)
_cell_angle_beta                 90.985(2)
_cell_angle_gamma                106.8140(10)
_cell_volume                     3129.75(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    43293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2900
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 14 12 0.0968
3 17 -21 0.1352
-1 -5 -23 0.0889
6 4 20 0.0807
-5 2 -25 0.0922
-4 -19 7 0.1752
2 -21 19 0.1042
-3 22 -15 0.1118
14 -12 9 0.1462
15 -5 6 0.1305
-13 15 -10 0.1435
15 -12 1 0.1593
15 -5 -1 0.1459
-10 19 3 0.1484
4 -2 -25 0.1073
-4 4 24 0.1192
0 1 -27 0.0877
2 10 17 0.0861
0 -1 27 0.0943
-3 13 -27 0.0865
1 -16 25 0.1186
10 1 17 0.1010
-12 10 -17 0.1365
-13 16 -3 0.1545

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.9461 13.6152 12.1577 -0.6596 -0.0534 0.7498
3.0445 17.1037 -20.7784 0.5316 0.0410 0.8460
-1.3375 -4.5534 -23.4060 0.9502 0.0759 -0.3022
5.9135 3.5981 20.4632 -0.8402 -0.3493 0.4147
-5.3016 1.9147 -24.5162 0.9131 0.3792 -0.1498
-3.7787 -19.3162 7.3511 0.0078 0.0047 -1.0000
1.7476 -20.5314 18.6124 -0.4166 -0.3547 -0.8370
-3.2755 21.8087 -15.2780 0.2777 0.4516 0.8479
14.1544 -11.6008 9.3511 -0.2328 -0.9725 -0.0091
14.6389 -4.7394 6.4114 -0.2205 -0.9231 0.3151
-13.2943 14.7059 -10.4940 0.2293 0.9568 0.1788
14.8135 -11.7473 1.0713 0.0791 -0.9968 -0.0091
15.2633 -4.8952 -1.4414 0.0756 -0.9463 0.3143
-10.4347 18.7231 2.7016 -0.3335 0.8055 0.4899
4.3463 -2.4597 -25.2551 0.9725 -0.2328 -0.0091
-3.9698 4.2974 24.3934 -0.9672 0.2316 0.1045
-0.2525 1.1826 -26.8840 0.9968 0.0791 -0.0091
2.3649 10.3876 17.2330 -0.8033 -0.0630 0.5922
0.2525 -1.1826 26.8840 -0.9968 -0.0791 0.0091
-2.7769 12.6287 -26.7056 0.8363 0.3477 0.4239
1.2367 -16.3131 24.6247 -0.7011 -0.2919 -0.6506
9.6225 1.4926 16.7405 -0.6819 -0.5824 0.4425
-12.1740 9.9841 -16.5848 0.5219 0.8530 -0.0091
-13.4950 15.9432 -2.8090 -0.0771 0.9668 0.2436

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            99448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω -45.00 39.00 0.50 45.00 -- -11.24 77.00 120.00 168
 2 ω -64.00 38.00 0.50 45.00 -- 11.71 -38.00-120.00 204
 3 ω -22.00 39.00 0.50 45.00 -- 11.71 77.00 90.00 122
 4 ω -18.00 45.00 0.50 45.00 -- 11.71 -77.00 -60.00 126
 5 ω -70.00 58.00 0.50 45.00 -- 11.71 -19.00 -60.00 256
 6 ω -22.00 39.00 0.50 45.00 -- 11.71 77.00 -90.00 122
 7 ω -64.00 38.00 0.50 45.00 -- 11.71 -38.00 150.00 204
 8 ω -18.00 45.00 0.50 45.00 -- 11.71 -77.00 30.00 126
 9 ω -22.00 39.00 0.50 45.00 -- 11.71 77.00-180.00 122
 10 ω -22.00 39.00 0.50 45.00 -- 11.71 77.00 -30.00 122
 11 ω -22.00 39.00 0.50 45.00 -- 11.71 77.00 0.00 122
 12 ω -45.00 39.00 0.50 45.00 -- -11.24 77.00 60.00 168
 13 ω -15.00 88.00 0.50 45.00 -- 11.71 38.00 0.00 206
 14 ω 34.00 80.00 0.50 45.00 -- 11.71-143.00 154.00 92
 15 ω 24.00 54.00 0.50 45.00 -- 11.71-127.00 -34.00 60
 16 ω 1.00 54.00 0.50 45.00 -- 11.71 -99.00-120.00 106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0031363000
_diffrn_orient_matrix_UB_12      -0.0141262000
_diffrn_orient_matrix_UB_13      -0.0376705000
_diffrn_orient_matrix_UB_21      -0.0588058000
_diffrn_orient_matrix_UB_22      0.0105248000
_diffrn_orient_matrix_UB_23      -0.0019281000
_diffrn_orient_matrix_UB_31      0.0354086000
_diffrn_orient_matrix_UB_32      0.0456074000
_diffrn_orient_matrix_UB_33      0.0020137000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12353
_reflns_number_total             16169
_reflns_odcompleteness_completeness 99.90
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         16169
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.030
_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)+(0.0566P)²+1.1318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All H(H) groups
2. Restrained distances
 C12-C11 = C11-C10 = C9-C10 = C8-C9 = C8-C7 = C12-C7
 1.39 with sigma of 0.001
 C92-C93 = C91-C92 = C91-C93_$1
 1.39 with sigma of 0.001
 C58-C59 = C59-C60 = C61-C60 = C62-C61 = C62-C57 = C58-C57
 1.39 with sigma of 0.001
 C59A-C58A = C60A-C59A = C61A-C60A = C61A-C62A = C62A-C57A = C58A-C57A
 1.39 with sigma of 0.001
 N51-C60A = N51-C60 = N1-C10 = N1-C10A
 1.42 with sigma of 0.001
3. Restrained planarity
 N2A, C7A, C8A, C9A, C10A, C11A, C12A
 with sigma of 0.1
 N2, C7, C8, C9, C10, C11, C12
 with sigma of 0.1
 N52A, C57A, C58A, C59A, C60A, C61A, C62A
 with sigma of 0.1
 N52, C57, C58, C59, C60, C61, C62
 with sigma of 0.1
4. Others
 Sof(N2)=Sof(C6)=Sof(H6)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12)=Sof(N2A)=Sof(C6A)=Sof(H6A)=FVAR(1)
 Sof(N52A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=
 Sof(H59A)=Sof(C60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=1-FVAR(2)
 Sof(N52)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=
 Sof(C60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=FVAR(2)
 Fixed Sof: H1A(0.5) H1B(0.5)
 Fixed X: H1A(0.05422) H1B(0.00077)
 Fixed Y: H1A(0.551961) H1B(0.466649)
 Fixed Z: H1A(0.52303) H1B(0.52589)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C52(H52),
 C53(H53), C54(H54), C55(H55), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C70(H70), C71(H71), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78),
 C79(H79), C80(H80), C82(H82), C83(H83), C85(H85), C86(H86), C6(H6), C8(H8),
 C9(H9), C11(H11), C12(H12), C6A(H6A), C8A(H8A), C9A(H9A), C11A(H11A),
 C12A(H12A), C56(H56), C58(H58), C59(H59), C61(H61), C62(H62), C56A(H56A),
 C58A(H58A), C59A(H59A), C61A(H61A), C62A(H62A), C91(H91), C92(H92), C93(H93)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.26198(3) 0.32524(2) 0.61295(2) 0.05218(9) Uani 1 1 d . . . . .
Fe2 Fe 0.21528(2) -0.34603(2) -0.00290(2) 0.03886(7) Uani 1 1 d . . . . .
Fe3 Fe 0.77646(2) 0.73186(2) 0.20055(2) 0.03989(8) Uani 1 1 d . . . . .
N1 N 0.07326(15) 0.21870(10) 0.17693(8) 0.0436(4) Uani 1 1 d D . . . .
N3 N 0.03291(15) -0.15391(10) 0.04138(9) 0.0429(3) Uani 1 1 d . . . . .
N4 N 0.47478(15) 0.50473(10) 0.13228(8) 0.0426(3) Uani 1 1 d . . . . .
N51 N 0.41452(15) 0.23025(10) 0.34650(8) 0.0440(4) Uani 1 1 d D . . . .
N53 N 0.31931(19) -0.14638(12) 0.18812(10) 0.0584(5) Uani 1 1 d . . . . .
N54 N 0.73477(15) 0.51506(11) 0.25937(9) 0.0459(4) Uani 1 1 d . . . . .
C1 C -0.3181(3) 0.3004(2) 0.50826(12) 0.0723(8) Uani 1 1 d . . . . .
C2 C -0.3230(3) 0.3884(2) 0.55059(14) 0.0767(7) Uani 1 1 d . . . . .
H2 H -0.276286 0.445126 0.546910 0.092 Uiso 1 1 calc R U . . .
C3 C -0.4125(3) 0.3729(3) 0.59916(13) 0.0833(10) Uani 1 1 d . . . . .
H3 H -0.436674 0.418483 0.632710 0.100 Uiso 1 1 calc R U . . .
C4 C -0.4591(3) 0.2796(3) 0.58954(17) 0.0897(10) Uani 1 1 d . . . . .
H4 H -0.518212 0.251993 0.615636 0.108 Uiso 1 1 calc R U . . .
C5 C -0.4005(3) 0.2337(2) 0.53273(16) 0.0859(9) Uani 1 1 d . . . . .
H5 H -0.414279 0.170538 0.514818 0.103 Uiso 1 1 calc R U . . .
C13 C 0.10701(18) -0.27401(12) -0.03144(10) 0.0425(4) Uani 1 1 d . . . . .
C14 C 0.1807(2) -0.30569(14) -0.08725(11) 0.0502(5) Uani 1 1 d . . . . .
H14 H 0.242641 -0.268746 -0.106402 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1429(2) -0.40334(14) -0.10826(11) 0.0544(5) Uani 1 1 d . . . . .
H15 H 0.175310 -0.441618 -0.143727 0.065 Uiso 1 1 calc R U . . .
C16 C 0.0475(2) -0.43208(13) -0.06595(11) 0.0505(5) Uani 1 1 d . . . . .
H16 H 0.006131 -0.492812 -0.068875 0.061 Uiso 1 1 calc R U . . .
C17 C 0.02498(18) -0.35297(12) -0.01804(11) 0.0442(4) Uani 1 1 d . . . . .
H17 H -0.032882 -0.352760 0.015930 0.053 Uiso 1 1 calc R U . . .
C18 C 0.11731(18) -0.17809(12) 0.00352(10) 0.0416(4) Uani 1 1 d . . . . .
H18 H 0.188368 -0.132691 -0.002039 0.050 Uiso 1 1 calc R U . . .
C19 C 0.04973(17) -0.05879(12) 0.07358(10) 0.0398(4) Uani 1 1 d . . . . .
C20 C -0.06018(18) -0.03075(13) 0.08016(12) 0.0482(5) Uani 1 1 d . . . . .
H20 H -0.141074 -0.074336 0.062826 0.058 Uiso 1 1 calc R U . . .
C21 C -0.05183(18) 0.06032(13) 0.11183(12) 0.0476(4) Uani 1 1 d . . . . .
H21 H -0.126602 0.077842 0.114784 0.057 Uiso 1 1 calc R U . . .
C22 C 0.06802(18) 0.12632(12) 0.13946(10) 0.0399(4) Uani 1 1 d . . . . .
C23 C 0.17775(18) 0.09876(13) 0.13261(11) 0.0481(4) Uani 1 1 d . . . . .
H23 H 0.258612 0.142395 0.149961 0.058 Uiso 1 1 calc R U . . .
C24 C 0.16928(18) 0.00727(13) 0.10034(11) 0.0469(4) Uani 1 1 d . . . . .
H24 H 0.244210 -0.010071 0.096565 0.056 Uiso 1 1 calc R U . . .
C25 C 0.58844(18) 0.66403(13) 0.15509(11) 0.0444(4) Uani 1 1 d . . . . .
C26 C 0.6063(2) 0.75951(14) 0.19050(12) 0.0504(5) Uani 1 1 d . . . . .
H26 H 0.562541 0.783679 0.227699 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7023(2) 0.81087(14) 0.15903(13) 0.0566(5) Uani 1 1 d . . . . .
H27 H 0.732170 0.874804 0.171945 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7452(2) 0.74920(15) 0.10494(12) 0.0582(6) Uani 1 1 d . . . . .
H28 H 0.808012 0.765223 0.075989 0.070 Uiso 1 1 calc R U . . .
C29 C 0.6758(2) 0.65819(14) 0.10232(11) 0.0526(5) Uani 1 1 d . . . . .
H29 H 0.685530 0.604182 0.071533 0.063 Uiso 1 1 calc R U . . .
C30 C 0.49484(18) 0.58841(12) 0.16976(10) 0.0423(4) Uani 1 1 d . . . . .
H30 H 0.447672 0.601720 0.208107 0.051 Uiso 1 1 calc R U . . .
C31 C 0.37644(17) 0.43478(11) 0.14729(9) 0.0368(4) Uani 1 1 d . . . . .
C32 C 0.33680(19) 0.44054(12) 0.21402(10) 0.0431(4) Uani 1 1 d . . . . .
H32 H 0.378035 0.492430 0.252817 0.052 Uiso 1 1 calc R U . . .
C33 C 0.23701(19) 0.37053(12) 0.22405(10) 0.0431(4) Uani 1 1 d . . . . .
H33 H 0.211390 0.376400 0.269252 0.052 Uiso 1 1 calc R U . . .
C34 C 0.17509(17) 0.29211(11) 0.16773(9) 0.0367(4) Uani 1 1 d . . . . .
C35 C 0.21555(19) 0.28524(12) 0.10070(10) 0.0437(4) Uani 1 1 d . . . . .
H35 H 0.174690 0.233233 0.061906 0.052 Uiso 1 1 calc R U . . .
C36 C 0.31611(18) 0.35524(12) 0.09142(10) 0.0423(4) Uani 1 1 d . . . . .
H36 H 0.343749 0.348631 0.046575 0.051 Uiso 1 1 calc R U . . .
C51 C -0.0798(2) 0.3160(2) 0.62391(13) 0.0746(8) Uani 1 1 d . . . . .
C52 C -0.0844(2) 0.4044(2) 0.66589(13) 0.0723(7) Uani 1 1 d . . . . .
H52 H -0.037167 0.460644 0.661553 0.087 Uiso 1 1 calc R U . . .
C53 C -0.1735(2) 0.3913(2) 0.71524(12) 0.0678(7) Uani 1 1 d . . . . .
H53 H -0.194882 0.437513 0.749656 0.081 Uiso 1 1 calc R U . . .
C54 C -0.2237(3) 0.2976(2) 0.70366(13) 0.0718(7) Uani 1 1 d . . . . .
H54 H -0.284622 0.270163 0.729034 0.086 Uiso 1 1 calc R U . . .
C55 C -0.1673(3) 0.2510(2) 0.64728(14) 0.0791(8) Uani 1 1 d . . . . .
H55 H -0.185161 0.187468 0.628574 0.095 Uiso 1 1 calc R U . . .
C63 C 0.34083(19) -0.26635(13) 0.08785(11) 0.0475(4) Uani 1 1 d . . . . .
C64 C 0.4100(2) -0.29603(14) 0.02928(13) 0.0533(5) Uani 1 1 d . . . . .
H64 H 0.471014 -0.257960 0.010529 0.064 Uiso 1 1 calc R U . . .
C65 C 0.3694(2) -0.39348(14) 0.00486(13) 0.0563(5) Uani 1 1 d . . . . .
H65 H 0.399867 -0.430667 -0.032428 0.068 Uiso 1 1 calc R U . . .
C66 C 0.2748(2) -0.42455(14) 0.04667(12) 0.0527(5) Uani 1 1 d . . . . .
H66 H 0.231708 -0.485815 0.041477 0.063 Uiso 1 1 calc R U . . .
C67 C 0.2564(2) -0.34654(14) 0.09808(11) 0.0487(4) Uani 1 1 d . . . . .
H67 H 0.199256 -0.347673 0.132363 0.058 Uiso 1 1 calc R U . . .
C68 C 0.3625(2) -0.16946(14) 0.12982(11) 0.0496(5) Uani 1 1 d . . . . .
H68 H 0.409936 -0.123805 0.112422 0.060 Uiso 1 1 calc R U . . .
C69 C 0.3498(2) -0.05049(13) 0.22795(11) 0.0513(5) Uani 1 1 d . . . . .
C70 C 0.2532(2) -0.01973(15) 0.25977(14) 0.0658(6) Uani 1 1 d . . . . .
H70 H 0.171563 -0.061762 0.255790 0.079 Uiso 1 1 calc R U . . .
C71 C 0.2737(2) 0.07147(14) 0.29736(12) 0.0564(5) Uani 1 1 d . . . . .
H71 H 0.204719 0.090318 0.316365 0.068 Uiso 1 1 calc R U . . .
C72 C 0.39484(18) 0.13618(12) 0.30766(10) 0.0411(4) Uani 1 1 d . . . . .
C73 C 0.4954(2) 0.10532(14) 0.27886(12) 0.0524(5) Uani 1 1 d . . . . .
H73 H 0.578746 0.146439 0.286761 0.063 Uiso 1 1 calc R U . . .
C74 C 0.4725(2) 0.01327(15) 0.23819(12) 0.0564(5) Uani 1 1 d . . . . .
H74 H 0.540219 -0.005840 0.217607 0.068 Uiso 1 1 calc R U . . .
C75 C 0.82661(18) 0.67385(13) 0.27105(11) 0.0466(4) Uani 1 1 d . . . . .
C76 C 0.8421(2) 0.76924(14) 0.30541(12) 0.0526(5) Uani 1 1 d . . . . .
H76 H 0.800354 0.793442 0.343613 0.063 Uiso 1 1 calc R U . . .
C77 C 0.9321(2) 0.82034(15) 0.27114(14) 0.0611(6) Uani 1 1 d . . . . .
H77 H 0.960018 0.884184 0.283031 0.073 Uiso 1 1 calc R U . . .
C78 C 0.9724(2) 0.75834(16) 0.21594(15) 0.0628(6) Uani 1 1 d . . . . .
H78 H 1.031583 0.774164 0.185197 0.075 Uiso 1 1 calc R U . . .
C79 C 0.90757(19) 0.66794(15) 0.21528(13) 0.0545(5) Uani 1 1 d . . . . .
H79 H 0.916247 0.613936 0.183870 0.065 Uiso 1 1 calc R U . . .
C80 C 0.74119(18) 0.59841(13) 0.29011(11) 0.0443(4) Uani 1 1 d . . . . .
H80 H 0.689367 0.611784 0.326160 0.053 Uiso 1 1 calc R U . . .
C81 C 0.65449(17) 0.44589(12) 0.28331(10) 0.0407(4) Uani 1 1 d . . . . .
C82 C 0.63924(19) 0.45745(12) 0.35459(10) 0.0446(4) Uani 1 1 d . . . . .
H82 H 0.681141 0.513880 0.389086 0.054 Uiso 1 1 calc R U . . .
C83 C 0.56251(18) 0.38600(12) 0.37473(10) 0.0431(4) Uani 1 1 d . . . . .
H83 H 0.554507 0.394704 0.422738 0.052 Uiso 1 1 calc R U . . .
C84 C 0.49708(17) 0.30130(12) 0.32434(10) 0.0389(4) Uani 1 1 d . . . . .
C85 C 0.51314(18) 0.28947(12) 0.25315(10) 0.0436(4) Uani 1 1 d . . . . .
H85 H 0.470371 0.233270 0.218615 0.052 Uiso 1 1 calc R U . . .
C86 C 0.59191(18) 0.36024(13) 0.23311(10) 0.0436(4) Uani 1 1 d . . . . .
H86 H 0.603320 0.350520 0.185336 0.052 Uiso 1 1 calc R U . . .
N2 N -0.2178(4) 0.2362(3) 0.4089(2) 0.0513(14) Uani 0.510(9) 1 d . . P A 1
C6 C -0.2193(6) 0.3120(5) 0.4521(3) 0.0509(13) Uani 0.510(9) 1 d . . P A 1
H6 H -0.167556 0.368891 0.450961 0.061 Uiso 0.510(9) 1 calc R U P A 1
C7 C -0.1410(5) 0.2379(5) 0.3522(3) 0.0407(13) Uani 0.490(9) 1 d D . P A 1
C8 C -0.0806(8) 0.1701(5) 0.3306(4) 0.0534(17) Uani 0.490(9) 1 d D . P A 1
H8 H -0.089477 0.127789 0.354829 0.064 Uiso 0.490(9) 1 calc R U P A 1
C9 C -0.0074(10) 0.1642(6) 0.2737(5) 0.0437(16) Uani 0.490(9) 1 d D . P A 1
H9 H 0.029496 0.116869 0.258561 0.052 Uiso 0.490(9) 1 calc R U P A 1
C10 C 0.0101(16) 0.2298(8) 0.2396(6) 0.037(2) Uani 0.490(9) 1 d D . P A 1
C11 C -0.0553(14) 0.2950(9) 0.2580(7) 0.051(3) Uani 0.490(9) 1 d D . P A 1
H11 H -0.050169 0.335177 0.232200 0.061 Uiso 0.490(9) 1 calc R U P A 1
C12 C -0.1283(7) 0.3000(5) 0.3151(4) 0.0476(15) Uani 0.490(9) 1 d D . P A 1
H12 H -0.168973 0.345285 0.328506 0.057 Uiso 0.490(9) 1 calc R U P A 1
N2A N -0.1961(4) 0.3122(3) 0.4166(3) 0.0486(13) Uani 0.490(9) 1 d . . P A 2
C6A C -0.2601(5) 0.2568(5) 0.4453(3) 0.0478(14) Uani 0.490(9) 1 d . . P A 2
H6A H -0.270360 0.193992 0.428669 0.057 Uiso 0.490(9) 1 calc R U P A 2
C7A C -0.1331(5) 0.2816(5) 0.3553(3) 0.0420(12) Uani 0.510(9) 1 d . . P A 2
C8A C -0.0894(7) 0.2067(6) 0.3401(4) 0.0496(15) Uani 0.510(9) 1 d . . P A 2
H8A H -0.104428 0.169521 0.368821 0.060 Uiso 0.510(9) 1 calc R U P A 2
C9A C -0.0226(10) 0.1867(6) 0.2814(5) 0.0479(17) Uani 0.510(9) 1 d . . P A 2
H9A H 0.011446 0.137998 0.273496 0.057 Uiso 0.510(9) 1 calc R U P A 2
C10A C -0.0040(15) 0.2364(9) 0.2334(6) 0.037(2) Uani 0.510(9) 1 d D . P A 2
C11A C -0.0479(13) 0.3126(9) 0.2514(7) 0.0444(17) Uani 0.510(9) 1 d . . P A 2
H11A H -0.034414 0.349645 0.222567 0.053 Uiso 0.510(9) 1 calc R U P A 2
C12A C -0.1114(7) 0.3351(5) 0.3112(5) 0.0486(15) Uani 0.510(9) 1 d . . P A 2
H12A H -0.139664 0.386710 0.321785 0.058 Uiso 0.510(9) 1 calc R U P A 2
N52 N 0.0802(4) 0.3386(3) 0.54698(19) 0.0515(10) Uani 0.670(10) 1 d . . P B 3
C56 C -0.0059(4) 0.2803(3) 0.56606(19) 0.0473(11) Uani 0.670(10) 1 d . . P B 3
H56 H -0.021860 0.217317 0.544326 0.057 Uiso 0.670(10) 1 calc R U P B 3
C57 C 0.1608(4) 0.3078(3) 0.4967(3) 0.0426(10) Uani 0.670(10) 1 d D . P B 3
C58 C 0.2120(6) 0.2379(4) 0.4969(3) 0.0485(13) Uani 0.670(10) 1 d D . P B 3
H58 H 0.190152 0.207318 0.529945 0.058 Uiso 0.670(10) 1 calc R U P B 3
C59 C 0.2959(8) 0.2136(6) 0.4479(4) 0.0448(14) Uani 0.670(10) 1 d D . P B 3
H59 H 0.330778 0.167583 0.449557 0.054 Uiso 0.670(10) 1 calc R U P B 3
C60 C 0.3292(7) 0.2560(5) 0.3966(3) 0.0347(14) Uani 0.670(10) 1 d D . P B 3
C61 C 0.2762(7) 0.3252(5) 0.3965(4) 0.0442(13) Uani 0.670(10) 1 d D . P B 3
H61 H 0.295202 0.354027 0.362224 0.053 Uiso 0.670(10) 1 calc R U P B 3
C62 C 0.1954(8) 0.3521(4) 0.4466(4) 0.0518(13) Uani 0.670(10) 1 d D . P B 3
H62 H 0.164186 0.400321 0.446589 0.062 Uiso 0.670(10) 1 calc R U P B 3
N52A N 0.0623(8) 0.2735(6) 0.5479(3) 0.058(2) Uani 0.330(10) 1 d . . P B 4
C56A C 0.0288(9) 0.3434(7) 0.5729(5) 0.050(2) Uani 0.330(10) 1 d . . P B 4
H56A H 0.059230 0.399245 0.564394 0.060 Uiso 0.330(10) 1 calc R U P B 4
C57A C 0.1543(9) 0.2708(7) 0.4983(4) 0.041(2) Uani 0.330(10) 1 d D . P B 4
C58A C 0.2192(13) 0.2063(8) 0.4927(8) 0.056(3) Uani 0.330(10) 1 d D . P B 4
H58A H 0.198783 0.168286 0.520641 0.067 Uiso 0.330(10) 1 calc R U P B 4
C59A C 0.3133(16) 0.1962(12) 0.4470(8) 0.045(3) Uani 0.330(10) 1 d D . P B 4
H59A H 0.360437 0.156058 0.446911 0.054 Uiso 0.330(10) 1 calc R U P B 4
C60A C 0.3343(15) 0.2482(10) 0.4014(7) 0.049(4) Uani 0.330(10) 1 d D . P B 4
C61A C 0.2730(16) 0.3150(11) 0.4086(9) 0.060(4) Uani 0.330(10) 1 d D . P B 4
H61A H 0.293442 0.352898 0.380535 0.072 Uiso 0.330(10) 1 calc R U P B 4
C62A C 0.1823(15) 0.3273(10) 0.4562(7) 0.053(3) Uani 0.330(10) 1 d D . P B 4
H62A H 0.141718 0.371930 0.459733 0.063 Uiso 0.330(10) 1 calc R U P B 4
O1 O 0.000000 0.500000 0.500000 0.185(3) Uani 1 2 d S . P . .
H1A H 0.054220 0.551961 0.523030 1.3(6) Uiso 0.5 1 d . . P . .
H1B H 0.000770 0.466649 0.525890 1.954 Uiso 0.5 1 d . U P . .
C91 C 0.4777(8) 0.0829(4) 0.0367(6) 0.160(2) Uani 1 1 d D . . . .
H91 H 0.462698 0.137986 0.061210 0.192 Uiso 1 1 calc R U . . .
C92 C 0.5617(7) 0.0510(7) 0.0680(3) 0.160(2) Uani 1 1 d D . . . .
H92 H 0.603633 0.085076 0.113588 0.192 Uiso 1 1 calc R U . . .
C93 C 0.5836(5) -0.0315(7) 0.0316(6) 0.167(3) Uani 1 1 d D . . . .
H93 H 0.639679 -0.052453 0.053122 0.200 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 C1 2.040(2) . ?
Fe1 C2 2.033(3) . ?
Fe1 C3 2.041(2) . ?
Fe1 C4 2.045(3) . ?
Fe1 C5 2.039(3) . ?
Fe1 C51 2.039(2) . ?
Fe1 C52 2.032(3) . ?
Fe1 C53 2.048(2) . ?
Fe1 C54 2.048(2) . ?
Fe1 C55 2.030(3) . ?
Fe2 C13 2.0502(19) . ?
Fe2 C14 2.039(2) . ?
Fe2 C15 2.046(2) . ?
Fe2 C16 2.048(2) . ?
Fe2 C17 2.0487(19) . ?
Fe2 C63 2.057(2) . ?
Fe2 C64 2.044(2) . ?
Fe2 C65 2.050(2) . ?
Fe2 C66 2.046(2) . ?
Fe2 C67 2.051(2) . ?
Fe3 C25 2.0527(19) . ?
Fe3 C26 2.041(2) . ?
Fe3 C27 2.036(2) . ?
Fe3 C28 2.040(2) . ?
Fe3 C29 2.040(2) . ?
Fe3 C75 2.048(2) . ?
Fe3 C76 2.035(2) . ?
Fe3 C77 2.035(2) . ?
Fe3 C78 2.044(2) . ?
Fe3 C79 2.044(2) . ?
N1 C22 1.422(2) . ?
N1 C34 1.424(2) . ?
N1 C10 1.4207(10) . ?
N1 C10A 1.4209(10) . ?
N3 C18 1.267(2) . ?
N3 C19 1.415(2) . ?
N4 C30 1.270(2) . ?
N4 C31 1.418(2) . ?
N51 C72 1.417(2) . ?
N51 C84 1.424(2) . ?
N51 C60 1.4216(10) . ?
N51 C60A 1.4203(10) . ?
N53 C68 1.247(3) . ?
N53 C69 1.431(3) . ?
N54 C80 1.268(2) . ?
N54 C81 1.413(2) . ?
C1 C2 1.420(4) . ?
C1 C5 1.400(4) . ?
C1 C6 1.577(8) . ?
C1 C6A 1.481(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(4) . ?
C5 H5 0.9300 . ?
C13 C14 1.431(3) . ?
C13 C17 1.425(3) . ?
C13 C18 1.450(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.419(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.421(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.387(3) . ?
C19 C24 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(3) . ?
C22 C23 1.381(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.427(3) . ?
C25 C29 1.426(3) . ?
C25 C30 1.450(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.407(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.420(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.386(2) . ?
C31 C36 1.381(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(2) . ?
C34 C35 1.392(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(2) . ?
C36 H36 0.9300 . ?
C51 C52 1.423(4) . ?
C51 C55 1.394(4) . ?
C51 C56 1.478(5) . ?
C51 C56A 1.620(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.409(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.400(4) . ?
C55 H55 0.9300 . ?
C63 C64 1.429(3) . ?
C63 C67 1.422(3) . ?
C63 C68 1.466(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.414(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.407(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.419(3) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.369(3) . ?
C69 C74 1.391(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.371(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.385(3) . ?
C72 C73 1.387(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.393(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.428(3) . ?
C75 C79 1.424(3) . ?
C75 C80 1.453(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.412(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.407(3) . ?
C78 H78 0.9300 . ?
C78 C79 1.413(3) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 C82 1.390(3) . ?
C81 C86 1.392(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.382(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.390(2) . ?
C84 C85 1.389(3) . ?
C85 H85 0.9300 . ?
C85 C86 1.381(3) . ?
C86 H86 0.9300 . ?
N2 C6 1.258(9) . ?
N2 C7 1.416(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.3896(10) . ?
C7 C12 1.3895(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.3899(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.3899(10) . ?
C10 C11 1.3897(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.3897(10) . ?
C12 H12 0.9300 . ?
N2A C6A 1.252(9) . ?
N2A C7A 1.431(7) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.367(7) . ?
C7A C12A 1.383(7) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.386(8) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.402(8) . ?
C10A C11A 1.387(9) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.389(8) . ?
C12A H12A 0.9300 . ?
N52 C56 1.271(8) . ?
N52 C57 1.408(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.3893(10) . ?
C57 C62 1.3896(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.3895(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.3896(10) . ?
C60 C61 1.3897(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.3896(10) . ?
C62 H62 0.9300 . ?
N52A C56A 1.240(17) . ?
N52A C57A 1.414(13) . ?
C56A H56A 0.9300 . ?
C57A C58A 1.3896(10) . ?
C57A C62A 1.3897(10) . ?
C58A H58A 0.9300 . ?
C58A C59A 1.3897(10) . ?
C59A H59A 0.9300 . ?
C59A C60A 1.3898(10) . ?
C60A C61A 1.3897(10) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.3897(10) . ?
C62A H62A 0.9300 . ?
O1 H1A 0.84999(2) . ?
O1 H1A 0.85004(3) 2_566 ?
O1 H1B 0.850123(17) . ?
O1 H1B 0.850149(13) 2_566 ?
C91 H91 0.9300 . ?
C91 C92 1.3875(10) . ?
C91 C93 1.3885(10) 2_655 ?
C92 H92 0.9300 . ?
C92 C93 1.3883(10) . ?
C93 H93 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
C1 Fe1 C3 67.37(10) . . ?
C1 Fe1 C4 67.75(12) . . ?
C1 Fe1 C53 161.17(13) . . ?
C1 Fe1 C54 158.46(13) . . ?
C2 Fe1 C1 40.80(11) . . ?
C2 Fe1 C3 40.39(12) . . ?
C2 Fe1 C4 68.05(15) . . ?
C2 Fe1 C5 68.31(14) . . ?
C2 Fe1 C51 125.70(12) . . ?
C2 Fe1 C53 124.33(12) . . ?
C2 Fe1 C54 158.29(11) . . ?
C3 Fe1 C4 39.58(13) . . ?
C3 Fe1 C53 108.95(10) . . ?
C3 Fe1 C54 122.13(11) . . ?
C4 Fe1 C53 122.10(11) . . ?
C4 Fe1 C54 106.33(13) . . ?
C5 Fe1 C1 40.16(13) . . ?
C5 Fe1 C3 67.21(13) . . ?
C5 Fe1 C4 40.56(12) . . ?
C5 Fe1 C51 122.67(12) . . ?
C5 Fe1 C53 157.35(13) . . ?
C5 Fe1 C54 121.96(14) . . ?
C51 Fe1 C1 109.56(10) . . ?
C51 Fe1 C3 162.17(16) . . ?
C51 Fe1 C4 157.31(16) . . ?
C51 Fe1 C53 67.90(10) . . ?
C51 Fe1 C54 67.43(11) . . ?
C52 Fe1 C1 125.39(12) . . ?
C52 Fe1 C2 109.92(13) . . ?
C52 Fe1 C3 125.31(14) . . ?
C52 Fe1 C4 158.96(13) . . ?
C52 Fe1 C5 159.93(12) . . ?
C52 Fe1 C51 40.91(12) . . ?
C52 Fe1 C53 40.39(10) . . ?
C52 Fe1 C54 67.36(12) . . ?
C54 Fe1 C53 39.51(11) . . ?
C55 Fe1 C1 123.69(11) . . ?
C55 Fe1 C2 160.81(11) . . ?
C55 Fe1 C3 156.60(14) . . ?
C55 Fe1 C4 121.17(16) . . ?
C55 Fe1 C5 106.84(14) . . ?
C55 Fe1 C51 40.06(12) . . ?
C55 Fe1 C52 67.88(13) . . ?
C55 Fe1 C53 67.28(12) . . ?
C55 Fe1 C54 40.16(10) . . ?
C13 Fe2 C63 111.40(8) . . ?
C13 Fe2 C67 126.38(8) . . ?
C14 Fe2 C13 40.97(8) . . ?
C14 Fe2 C15 40.67(8) . . ?
C14 Fe2 C16 68.08(9) . . ?
C14 Fe2 C17 68.61(8) . . ?
C14 Fe2 C63 126.13(8) . . ?
C14 Fe2 C64 108.22(9) . . ?
C14 Fe2 C65 120.94(9) . . ?
C14 Fe2 C66 155.22(9) . . ?
C14 Fe2 C67 163.01(8) . . ?
C15 Fe2 C13 68.54(8) . . ?
C15 Fe2 C16 40.24(9) . . ?
C15 Fe2 C17 68.34(9) . . ?
C15 Fe2 C63 160.24(9) . . ?
C15 Fe2 C65 104.52(9) . . ?
C15 Fe2 C67 155.60(8) . . ?
C16 Fe2 C13 68.21(8) . . ?
C16 Fe2 C17 40.59(8) . . ?
C16 Fe2 C63 159.38(9) . . ?
C16 Fe2 C65 120.18(8) . . ?
C16 Fe2 C67 121.91(9) . . ?
C17 Fe2 C13 40.69(7) . . ?
C17 Fe2 C63 125.42(8) . . ?
C17 Fe2 C65 157.18(8) . . ?
C17 Fe2 C67 109.09(8) . . ?
C64 Fe2 C13 125.09(8) . . ?
C64 Fe2 C15 121.91(9) . . ?
C64 Fe2 C16 156.72(9) . . ?
C64 Fe2 C17 161.56(8) . . ?
C64 Fe2 C63 40.77(8) . . ?
C64 Fe2 C65 40.41(8) . . ?
C64 Fe2 C66 67.97(9) . . ?
C64 Fe2 C67 68.30(9) . . ?
C65 Fe2 C13 158.83(9) . . ?
C65 Fe2 C63 68.08(8) . . ?
C65 Fe2 C67 67.98(9) . . ?
C66 Fe2 C13 160.77(9) . . ?
C66 Fe2 C15 118.91(9) . . ?
C66 Fe2 C16 105.25(9) . . ?
C66 Fe2 C17 122.76(8) . . ?
C66 Fe2 C63 68.03(8) . . ?
C66 Fe2 C65 40.20(9) . . ?
C66 Fe2 C67 40.53(8) . . ?
C67 Fe2 C63 40.49(8) . . ?
C26 Fe3 C25 40.81(8) . . ?
C26 Fe3 C75 126.18(8) . . ?
C26 Fe3 C78 157.32(9) . . ?
C26 Fe3 C79 161.78(8) . . ?
C27 Fe3 C25 68.38(8) . . ?
C27 Fe3 C26 40.58(9) . . ?
C27 Fe3 C28 40.39(10) . . ?
C27 Fe3 C29 68.26(9) . . ?
C27 Fe3 C75 161.11(9) . . ?
C27 Fe3 C78 120.07(9) . . ?
C27 Fe3 C79 155.85(9) . . ?
C28 Fe3 C25 68.52(8) . . ?
C28 Fe3 C26 68.33(10) . . ?
C28 Fe3 C29 40.74(8) . . ?
C28 Fe3 C75 158.21(9) . . ?
C28 Fe3 C78 104.17(10) . . ?
C28 Fe3 C79 120.50(10) . . ?
C29 Fe3 C25 40.77(8) . . ?
C29 Fe3 C26 68.54(9) . . ?
C29 Fe3 C75 124.14(8) . . ?
C29 Fe3 C78 120.57(10) . . ?
C29 Fe3 C79 106.89(10) . . ?
C75 Fe3 C25 110.54(8) . . ?
C76 Fe3 C25 126.13(8) . . ?
C76 Fe3 C26 109.96(9) . . ?
C76 Fe3 C27 123.33(9) . . ?
C76 Fe3 C28 157.14(8) . . ?
C76 Fe3 C29 161.67(8) . . ?
C76 Fe3 C75 40.93(8) . . ?
C76 Fe3 C77 40.59(9) . . ?
C76 Fe3 C78 68.21(10) . . ?
C76 Fe3 C79 68.51(10) . . ?
C77 Fe3 C25 161.03(10) . . ?
C77 Fe3 C26 123.38(9) . . ?
C77 Fe3 C27 106.14(9) . . ?
C77 Fe3 C28 119.86(9) . . ?
C77 Fe3 C29 155.90(9) . . ?
C77 Fe3 C75 68.43(9) . . ?
C77 Fe3 C78 40.36(10) . . ?
C77 Fe3 C79 68.12(9) . . ?
C78 Fe3 C25 158.29(9) . . ?
C78 Fe3 C75 68.29(9) . . ?
C78 Fe3 C79 40.43(8) . . ?
C79 Fe3 C25 124.35(8) . . ?
C79 Fe3 C75 40.72(9) . . ?
C22 N1 C34 118.85(13) . . ?
C10 N1 C22 114.7(4) . . ?
C10 N1 C34 121.8(6) . . ?
C10A N1 C22 119.5(5) . . ?
C10A N1 C34 120.2(6) . . ?
C18 N3 C19 118.93(15) . . ?
C30 N4 C31 119.40(16) . . ?
C72 N51 C84 120.78(14) . . ?
C72 N51 C60 120.5(3) . . ?
C72 N51 C60A 116.1(6) . . ?
C60 N51 C84 116.9(3) . . ?
C60A N51 C84 122.5(6) . . ?
C68 N53 C69 119.00(18) . . ?
C80 N54 C81 119.14(17) . . ?
C2 C1 Fe1 69.33(14) . . ?
C2 C1 C6 109.5(4) . . ?
C2 C1 C6A 140.7(4) . . ?
C5 C1 Fe1 69.86(15) . . ?
C5 C1 C2 108.3(2) . . ?
C5 C1 C6 142.1(3) . . ?
C5 C1 C6A 110.9(4) . . ?
C6 C1 Fe1 123.2(2) . . ?
C6A C1 Fe1 127.9(2) . . ?
Fe1 C2 H2 124.9 . . ?
C1 C2 Fe1 69.87(15) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 Fe1 70.09(16) . . ?
C3 C2 C1 106.4(3) . . ?
C3 C2 H2 126.8 . . ?
Fe1 C3 H3 126.6 . . ?
C2 C3 Fe1 69.52(14) . . ?
C2 C3 H3 125.1 . . ?
C4 C3 Fe1 70.38(17) . . ?
C4 C3 C2 109.8(3) . . ?
C4 C3 H3 125.1 . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 70.04(17) . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.5(3) . . ?
C5 C4 Fe1 69.47(15) . . ?
C5 C4 H4 126.2 . . ?
Fe1 C5 H5 125.6 . . ?
C1 C5 Fe1 69.98(15) . . ?
C1 C5 C4 107.9(3) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Fe1 69.97(17) . . ?
C4 C5 H5 126.0 . . ?
C14 C13 Fe2 69.08(11) . . ?
C14 C13 C18 124.52(17) . . ?
C17 C13 Fe2 69.60(11) . . ?
C17 C13 C14 107.53(16) . . ?
C17 C13 C18 127.95(17) . . ?
C18 C13 Fe2 126.64(14) . . ?
Fe2 C14 H14 125.7 . . ?
C13 C14 Fe2 69.95(11) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 Fe2 69.96(12) . . ?
C15 C14 C13 108.05(18) . . ?
C15 C14 H14 126.0 . . ?
Fe2 C15 H15 126.2 . . ?
C14 C15 Fe2 69.37(12) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 Fe2 69.95(12) . . ?
C16 C15 C14 107.98(18) . . ?
C16 C15 H15 126.0 . . ?
Fe2 C16 H16 126.4 . . ?
C15 C16 Fe2 69.81(12) . . ?
C15 C16 H16 125.6 . . ?
C15 C16 C17 108.75(17) . . ?
C17 C16 Fe2 69.73(11) . . ?
C17 C16 H16 125.6 . . ?
Fe2 C17 H17 126.0 . . ?
C13 C17 Fe2 69.71(11) . . ?
C13 C17 H17 126.2 . . ?
C16 C17 Fe2 69.68(12) . . ?
C16 C17 C13 107.68(17) . . ?
C16 C17 H17 126.2 . . ?
N3 C18 C13 122.32(17) . . ?
N3 C18 H18 118.8 . . ?
C13 C18 H18 118.8 . . ?
C20 C19 N3 117.86(16) . . ?
C20 C19 C24 118.39(16) . . ?
C24 C19 N3 123.73(17) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.26(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.27(18) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 N1 119.20(17) . . ?
C23 C22 N1 122.09(16) . . ?
C23 C22 C21 118.63(17) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.02(17) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.41(18) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 Fe3 69.15(11) . . ?
C26 C25 C30 125.23(18) . . ?
C29 C25 Fe3 69.13(11) . . ?
C29 C25 C26 107.30(17) . . ?
C29 C25 C30 127.45(18) . . ?
C30 C25 Fe3 128.40(14) . . ?
Fe3 C26 H26 126.0 . . ?
C25 C26 Fe3 70.04(11) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 Fe3 69.53(12) . . ?
C27 C26 C25 107.94(19) . . ?
C27 C26 H26 126.0 . . ?
Fe3 C27 H27 126.1 . . ?
C26 C27 Fe3 69.89(12) . . ?
C26 C27 H27 125.7 . . ?
C28 C27 Fe3 69.95(13) . . ?
C28 C27 C26 108.67(18) . . ?
C28 C27 H27 125.7 . . ?
Fe3 C28 H28 126.3 . . ?
C27 C28 Fe3 69.66(12) . . ?
C27 C28 H28 126.0 . . ?
C27 C28 C29 107.97(19) . . ?
C29 C28 Fe3 69.63(12) . . ?
C29 C28 H28 126.0 . . ?
Fe3 C29 H29 125.9 . . ?
C25 C29 Fe3 70.10(11) . . ?
C25 C29 H29 125.9 . . ?
C28 C29 Fe3 69.62(12) . . ?
C28 C29 C25 108.12(19) . . ?
C28 C29 H29 125.9 . . ?
N4 C30 C25 122.55(18) . . ?
N4 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
C32 C31 N4 124.62(15) . . ?
C36 C31 N4 117.66(15) . . ?
C36 C31 C32 117.73(16) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.25(16) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.76(16) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 N1 121.75(15) . . ?
C33 C34 C35 118.33(16) . . ?
C35 C34 N1 119.91(15) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.42(16) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 121.46(16) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C52 C51 Fe1 69.28(14) . . ?
C52 C51 C56 135.9(3) . . ?
C52 C51 C56A 101.1(4) . . ?
C55 C51 Fe1 69.64(15) . . ?
C55 C51 C52 107.3(2) . . ?
C55 C51 C56 116.8(3) . . ?
C55 C51 C56A 151.6(4) . . ?
C56 C51 Fe1 126.80(19) . . ?
C56A C51 Fe1 123.0(3) . . ?
Fe1 C52 H52 125.1 . . ?
C51 C52 Fe1 69.81(15) . . ?
C51 C52 H52 126.3 . . ?
C53 C52 Fe1 70.42(15) . . ?
C53 C52 C51 107.5(3) . . ?
C53 C52 H52 126.3 . . ?
Fe1 C53 H53 126.3 . . ?
C52 C53 Fe1 69.19(14) . . ?
C52 C53 H53 125.9 . . ?
C54 C53 Fe1 70.22(15) . . ?
C54 C53 C52 108.2(2) . . ?
C54 C53 H53 125.9 . . ?
Fe1 C54 H54 126.3 . . ?
C53 C54 Fe1 70.27(15) . . ?
C53 C54 H54 125.8 . . ?
C53 C54 C55 108.5(3) . . ?
C55 C54 Fe1 69.26(15) . . ?
C55 C54 H54 125.8 . . ?
Fe1 C55 H55 125.0 . . ?
C51 C55 Fe1 70.30(15) . . ?
C51 C55 C54 108.6(3) . . ?
C51 C55 H55 125.7 . . ?
C54 C55 Fe1 70.58(15) . . ?
C54 C55 H55 125.7 . . ?
C64 C63 Fe2 69.13(11) . . ?
C64 C63 C68 123.82(19) . . ?
C67 C63 Fe2 69.53(11) . . ?
C67 C63 C64 107.54(17) . . ?
C67 C63 C68 128.57(19) . . ?
C68 C63 Fe2 128.88(15) . . ?
Fe2 C64 H64 125.5 . . ?
C63 C64 Fe2 70.10(11) . . ?
C63 C64 H64 126.0 . . ?
C65 C64 Fe2 70.00(12) . . ?
C65 C64 C63 107.94(19) . . ?
C65 C64 H64 126.0 . . ?
Fe2 C65 H65 126.4 . . ?
C64 C65 Fe2 69.59(12) . . ?
C64 C65 H65 125.9 . . ?
C66 C65 Fe2 69.76(12) . . ?
C66 C65 C64 108.27(19) . . ?
C66 C65 H65 125.9 . . ?
Fe2 C66 H66 125.8 . . ?
C65 C66 Fe2 70.05(12) . . ?
C65 C66 H66 125.8 . . ?
C65 C66 C67 108.43(18) . . ?
C67 C66 Fe2 69.94(11) . . ?
C67 C66 H66 125.8 . . ?
Fe2 C67 H67 126.0 . . ?
C63 C67 Fe2 69.98(12) . . ?
C63 C67 H67 126.1 . . ?
C66 C67 Fe2 69.54(12) . . ?
C66 C67 C63 107.82(19) . . ?
C66 C67 H67 126.1 . . ?
N53 C68 C63 122.0(2) . . ?
N53 C68 H68 119.0 . . ?
C63 C68 H68 119.0 . . ?
C70 C69 N53 118.06(19) . . ?
C70 C69 C74 117.70(19) . . ?
C74 C69 N53 124.2(2) . . ?
C69 C70 H70 119.2 . . ?
C69 C70 C71 121.7(2) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.5(2) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 N51 120.84(17) . . ?
C71 C72 C73 117.56(17) . . ?
C73 C72 N51 121.59(16) . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.56(19) . . ?
C74 C73 H73 119.7 . . ?
C69 C74 C73 120.9(2) . . ?
C69 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C76 C75 Fe3 69.05(12) . . ?
C76 C75 C80 125.10(19) . . ?
C79 C75 Fe3 69.48(12) . . ?
C79 C75 C76 107.26(17) . . ?
C79 C75 C80 127.63(19) . . ?
C80 C75 Fe3 125.80(14) . . ?
Fe3 C76 H76 125.8 . . ?
C75 C76 Fe3 70.01(12) . . ?
C75 C76 H76 126.0 . . ?
C77 C76 Fe3 69.71(13) . . ?
C77 C76 C75 107.9(2) . . ?
C77 C76 H76 126.0 . . ?
Fe3 C77 H77 126.0 . . ?
C76 C77 Fe3 69.70(12) . . ?
C76 C77 H77 125.8 . . ?
C78 C77 Fe3 70.13(13) . . ?
C78 C77 C76 108.46(19) . . ?
C78 C77 H77 125.8 . . ?
Fe3 C78 H78 126.4 . . ?
C77 C78 Fe3 69.51(13) . . ?
C77 C78 H78 125.9 . . ?
C77 C78 C79 108.2(2) . . ?
C79 C78 Fe3 69.80(12) . . ?
C79 C78 H78 125.9 . . ?
Fe3 C79 H79 126.1 . . ?
C75 C79 Fe3 69.79(12) . . ?
C75 C79 H79 125.9 . . ?
C78 C79 Fe3 69.77(13) . . ?
C78 C79 C75 108.1(2) . . ?
C78 C79 H79 125.9 . . ?
N54 C80 C75 122.38(19) . . ?
N54 C80 H80 118.8 . . ?
C75 C80 H80 118.8 . . ?
C82 C81 N54 123.54(17) . . ?
C82 C81 C86 118.23(16) . . ?
C86 C81 N54 118.16(17) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 C81 120.70(17) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 119.5 . . ?
C82 C83 C84 121.00(17) . . ?
C84 C83 H83 119.5 . . ?
C83 C84 N51 119.68(16) . . ?
C85 C84 N51 122.01(16) . . ?
C85 C84 C83 118.30(16) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.72(17) . . ?
C86 C85 H85 119.6 . . ?
C81 C86 H86 119.5 . . ?
C85 C86 C81 120.99(17) . . ?
C85 C86 H86 119.5 . . ?
C6 N2 C7 118.1(6) . . ?
C1 C6 H6 123.5 . . ?
N2 C6 C1 112.9(6) . . ?
N2 C6 H6 123.5 . . ?
C8 C7 N2 117.3(6) . . ?
C12 C7 N2 123.9(6) . . ?
C12 C7 C8 118.7(5) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 N1 119.2(5) . . ?
C11 C10 N1 119.5(5) . . ?
C11 C10 C9 120.1(5) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.6(6) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C6A N2A C7A 121.1(5) . . ?
C1 C6A H6A 123.1 . . ?
N2A C6A C1 113.8(6) . . ?
N2A C6A H6A 123.1 . . ?
C8A C7A N2A 124.4(7) . . ?
C8A C7A C12A 119.3(5) . . ?
C12A C7A N2A 116.2(7) . . ?
C7A C8A H8A 120.3 . . ?
C7A C8A C9A 119.4(5) . . ?
C9A C8A H8A 120.3 . . ?
C8A C9A H9A 118.4 . . ?
C8A C9A C10A 123.1(5) . . ?
C10A C9A H9A 118.4 . . ?
C9A C10A N1 121.7(7) . . ?
C11A C10A N1 122.0(7) . . ?
C11A C10A C9A 115.5(5) . . ?
C10A C11A H11A 119.1 . . ?
C10A C11A C12A 121.8(8) . . ?
C12A C11A H11A 119.1 . . ?
C7A C12A C11A 120.7(7) . . ?
C7A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C56 N52 C57 119.6(4) . . ?
C51 C56 H56 121.1 . . ?
N52 C56 C51 117.8(4) . . ?
N52 C56 H56 121.1 . . ?
C58 C57 N52 123.0(4) . . ?
C58 C57 C62 118.4(5) . . ?
C62 C57 N52 118.6(4) . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.3(5) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 119.0 . . ?
C58 C59 C60 121.9(4) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 N51 121.5(4) . . ?
C59 C60 C61 117.3(3) . . ?
C61 C60 N51 121.3(4) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(5) . . ?
C62 C61 H61 119.3 . . ?
C57 C62 H62 119.6 . . ?
C61 C62 C57 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C56A N52A C57A 120.9(10) . . ?
C51 C56A H56A 127.6 . . ?
N52A C56A C51 104.8(9) . . ?
N52A C56A H56A 127.6 . . ?
C58A C57A N52A 116.1(8) . . ?
C58A C57A C62A 119.3(11) . . ?
C62A C57A N52A 124.5(9) . . ?
C57A C58A H58A 118.6 . . ?
C57A C58A C59A 122.9(11) . . ?
C59A C58A H58A 118.6 . . ?
C58A C59A H59A 121.3 . . ?
C58A C59A C60A 117.4(9) . . ?
C60A C59A H59A 121.3 . . ?
C59A C60A N51 119.5(9) . . ?
C61A C60A N51 120.8(9) . . ?
C61A C60A C59A 119.6(7) . . ?
C60A C61A H61A 118.8 . . ?
C62A C61A C60A 122.5(10) . . ?
C62A C61A H61A 118.8 . . ?
C57A C62A H62A 121.0 . . ?
C61A C62A C57A 117.9(11) . . ?
C61A C62A H62A 121.0 . . ?
H1A O1 H1A 180.0 . 2_566 ?
H1A O1 H1B 75.733(2) . 2_566 ?
H1A O1 H1B 104.271(2) . . ?
H1A O1 H1B 104.266(2) 2_566 2_566 ?
H1B O1 H1A 75.731(2) . 2_566 ?
H1B O1 H1B 180.0 . 2_566 ?
C92 C91 H91 120.5 . . ?
C92 C91 C93 119.1(5) . 2_655 ?
C93 C91 H91 120.5 2_655 . ?
C91 C92 H92 119.8 . . ?
C91 C92 C93 120.5(5) . . ?
C93 C92 H92 119.8 . . ?
C91 C93 H93 119.8 2_655 . ?
C92 C93 C91 120.4(6) . 2_655 ?
C92 C93 H93 119.8 . . ?

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
Fe1 C1 C2 C3 -60.91(17) . . . . ?
Fe1 C1 C5 C4 59.9(2) . . . . ?
Fe1 C1 C6 N2 107.9(4) . . . . ?
Fe1 C1 C6A N2A -106.7(4) . . . . ?
Fe1 C2 C3 C4 -59.0(2) . . . . ?
Fe1 C3 C4 C5 -59.6(2) . . . . ?
Fe1 C4 C5 C1 -59.94(19) . . . . ?
Fe1 C51 C52 C53 60.67(17) . . . . ?
Fe1 C51 C55 C54 -60.48(19) . . . . ?
Fe1 C51 C56 N52 100.6(4) . . . . ?
Fe1 C51 C56A N52A -124.2(5) . . . . ?
Fe1 C52 C53 C54 59.59(18) . . . . ?
Fe1 C53 C54 C55 58.91(19) . . . . ?
Fe1 C54 C55 C51 60.30(18) . . . . ?
Fe2 C13 C14 C15 59.82(15) . . . . ?
Fe2 C13 C17 C16 -59.58(14) . . . . ?
Fe2 C13 C18 N3 -107.0(2) . . . . ?
Fe2 C14 C15 C16 59.52(16) . . . . ?
Fe2 C15 C16 C17 59.02(15) . . . . ?
Fe2 C16 C17 C13 59.60(14) . . . . ?
Fe2 C63 C64 C65 -60.04(15) . . . . ?
Fe2 C63 C67 C66 59.48(14) . . . . ?
Fe2 C63 C68 N53 104.5(2) . . . . ?
Fe2 C64 C65 C66 -59.23(16) . . . . ?
Fe2 C65 C66 C67 -59.62(15) . . . . ?
Fe2 C66 C67 C63 -59.76(14) . . . . ?
Fe3 C25 C26 C27 59.42(15) . . . . ?
Fe3 C25 C29 C28 -59.47(16) . . . . ?
Fe3 C25 C30 N4 -96.4(2) . . . . ?
Fe3 C26 C27 C28 59.40(16) . . . . ?
Fe3 C27 C28 C29 59.31(16) . . . . ?
Fe3 C28 C29 C25 59.76(15) . . . . ?
Fe3 C75 C76 C77 -59.64(15) . . . . ?
Fe3 C75 C79 C78 59.45(16) . . . . ?
Fe3 C75 C80 N54 94.4(2) . . . . ?
Fe3 C76 C77 C78 -59.64(17) . . . . ?
Fe3 C77 C78 C79 -59.25(17) . . . . ?
Fe3 C78 C79 C75 -59.46(15) . . . . ?
N1 C22 C23 C24 175.34(18) . . . . ?
N1 C34 C35 C36 -178.65(18) . . . . ?
N1 C10 C11 C12 173.5(13) . . . . ?
N1 C10A C11A C12A -173.0(13) . . . . ?
N3 C19 C20 C21 179.01(19) . . . . ?
N3 C19 C24 C23 -178.48(19) . . . . ?
N4 C31 C32 C33 177.83(18) . . . . ?
N4 C31 C36 C35 -177.23(18) . . . . ?
N51 C72 C73 C74 -177.1(2) . . . . ?
N51 C84 C85 C86 178.73(17) . . . . ?
N51 C60 C61 C62 -178.3(7) . . . . ?
N51 C60A C61A C62A 172.4(16) . . . . ?
N53 C69 C70 C71 -178.4(2) . . . . ?
N53 C69 C74 C73 -178.7(2) . . . . ?
N54 C81 C82 C83 -177.87(18) . . . . ?
N54 C81 C86 C85 179.37(18) . . . . ?
C1 C2 C3 Fe1 60.76(17) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C2 C1 C5 Fe1 -58.85(18) . . . . ?
C2 C1 C5 C4 1.1(3) . . . . ?
C2 C1 C6 N2 -174.6(3) . . . . ?
C2 C1 C6A N2A -2.7(7) . . . . ?
C2 C3 C4 Fe1 58.48(19) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 Fe1 60.0(2) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
C5 C1 C2 Fe1 59.17(19) . . . . ?
C5 C1 C2 C3 -1.7(3) . . . . ?
C5 C1 C6 N2 8.1(7) . . . . ?
C5 C1 C6A N2A 173.0(4) . . . . ?
C13 C14 C15 Fe2 -59.82(15) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C13 C17 Fe2 58.87(14) . . . . ?
C14 C13 C17 C16 -0.7(2) . . . . ?
C14 C13 C18 N3 164.7(2) . . . . ?
C14 C15 C16 Fe2 -59.15(16) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 Fe2 -59.07(15) . . . . ?
C15 C16 C17 C13 0.5(2) . . . . ?
C17 C13 C14 Fe2 -59.20(14) . . . . ?
C17 C13 C14 C15 0.6(2) . . . . ?
C17 C13 C18 N3 -15.3(3) . . . . ?
C18 N3 C19 C20 145.44(19) . . . . ?
C18 N3 C19 C24 -36.2(3) . . . . ?
C18 C13 C14 Fe2 120.83(19) . . . . ?
C18 C13 C14 C15 -179.34(19) . . . . ?
C18 C13 C17 Fe2 -121.2(2) . . . . ?
C18 C13 C17 C16 179.26(19) . . . . ?
C19 N3 C18 C13 -179.80(17) . . . . ?
C19 C20 C21 C22 -1.4(3) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C21 C22 N1 -175.03(18) . . . . ?
C20 C21 C22 C23 1.7(3) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C22 N1 C34 C33 -139.95(19) . . . . ?
C22 N1 C34 C35 39.2(3) . . . . ?
C22 N1 C10 C9 23.5(17) . . . . ?
C22 N1 C10 C11 -143.9(13) . . . . ?
C22 N1 C10A C9A 38.9(18) . . . . ?
C22 N1 C10A C11A -151.7(13) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
C25 C26 C27 Fe3 -59.74(14) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C25 C29 Fe3 58.82(14) . . . . ?
C26 C25 C29 C28 -0.6(2) . . . . ?
C26 C25 C30 N4 173.4(2) . . . . ?
C26 C27 C28 Fe3 -59.36(16) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 Fe3 -59.32(16) . . . . ?
C27 C28 C29 C25 0.4(3) . . . . ?
C29 C25 C26 Fe3 -58.81(15) . . . . ?
C29 C25 C26 C27 0.6(2) . . . . ?
C29 C25 C30 N4 -4.4(3) . . . . ?
C30 N4 C31 C32 -29.2(3) . . . . ?
C30 N4 C31 C36 150.92(19) . . . . ?
C30 C25 C26 Fe3 123.0(2) . . . . ?
C30 C25 C26 C27 -177.57(19) . . . . ?
C30 C25 C29 Fe3 -123.1(2) . . . . ?
C30 C25 C29 C28 177.5(2) . . . . ?
C31 N4 C30 C25 -176.38(17) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C31 C36 C35 2.9(3) . . . . ?
C32 C33 C34 N1 179.21(18) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C34 N1 C22 C21 -141.80(18) . . . . ?
C34 N1 C22 C23 41.5(3) . . . . ?
C34 N1 C10 C9 -131.9(12) . . . . ?
C34 N1 C10 C11 60.7(18) . . . . ?
C34 N1 C10A C9A -127.5(12) . . . . ?
C34 N1 C10A C11A 42.0(19) . . . . ?
C34 C35 C36 C31 -2.1(3) . . . . ?
C36 C31 C32 C33 -2.3(3) . . . . ?
C51 C52 C53 Fe1 -60.28(17) . . . . ?
C51 C52 C53 C54 -0.7(3) . . . . ?
C52 C51 C55 Fe1 59.29(17) . . . . ?
C52 C51 C55 C54 -1.2(3) . . . . ?
C52 C51 C56 N52 2.7(5) . . . . ?
C52 C51 C56A N52A 163.3(5) . . . . ?
C52 C53 C54 Fe1 -58.95(17) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C53 C54 C55 Fe1 -59.53(19) . . . . ?
C53 C54 C55 C51 0.8(3) . . . . ?
C55 C51 C52 Fe1 -59.52(18) . . . . ?
C55 C51 C52 C53 1.1(3) . . . . ?
C55 C51 C56 N52 -175.7(3) . . . . ?
C55 C51 C56A N52A -15.1(10) . . . . ?
C63 C64 C65 Fe2 60.10(15) . . . . ?
C63 C64 C65 C66 0.9(3) . . . . ?
C64 C63 C67 Fe2 -58.88(14) . . . . ?
C64 C63 C67 C66 0.6(2) . . . . ?
C64 C63 C68 N53 -166.2(2) . . . . ?
C64 C65 C66 Fe2 59.12(16) . . . . ?
C64 C65 C66 C67 -0.5(3) . . . . ?
C65 C66 C67 Fe2 59.69(16) . . . . ?
C65 C66 C67 C63 -0.1(2) . . . . ?
C67 C63 C64 Fe2 59.13(14) . . . . ?
C67 C63 C64 C65 -0.9(2) . . . . ?
C67 C63 C68 N53 10.5(3) . . . . ?
C68 N53 C69 C70 137.8(2) . . . . ?
C68 N53 C69 C74 -44.2(3) . . . . ?
C68 C63 C64 Fe2 -123.6(2) . . . . ?
C68 C63 C64 C65 176.4(2) . . . . ?
C68 C63 C67 Fe2 124.0(2) . . . . ?
C68 C63 C67 C66 -176.5(2) . . . . ?
C69 N53 C68 C63 176.81(19) . . . . ?
C69 C70 C71 C72 -3.0(4) . . . . ?
C70 C69 C74 C73 -0.7(4) . . . . ?
C70 C71 C72 N51 179.9(2) . . . . ?
C70 C71 C72 C73 -0.4(3) . . . . ?
C71 C72 C73 C74 3.1(3) . . . . ?
C72 N51 C84 C83 -150.51(19) . . . . ?
C72 N51 C84 C85 30.6(3) . . . . ?
C72 N51 C60 C59 49.0(10) . . . . ?
C72 N51 C60 C61 -131.3(7) . . . . ?
C72 N51 C60A C59A 43.9(19) . . . . ?
C72 N51 C60A C61A -133.8(15) . . . . ?
C72 C73 C74 C69 -2.6(4) . . . . ?
C74 C69 C70 C71 3.4(4) . . . . ?
C75 C76 C77 Fe3 59.83(15) . . . . ?
C75 C76 C77 C78 0.2(3) . . . . ?
C76 C75 C79 Fe3 -58.94(14) . . . . ?
C76 C75 C79 C78 0.5(2) . . . . ?
C76 C75 C80 N54 -177.4(2) . . . . ?
C76 C77 C78 Fe3 59.37(16) . . . . ?
C76 C77 C78 C79 0.1(3) . . . . ?
C77 C78 C79 Fe3 59.07(17) . . . . ?
C77 C78 C79 C75 -0.4(3) . . . . ?
C79 C75 C76 Fe3 59.21(15) . . . . ?
C79 C75 C76 C77 -0.4(2) . . . . ?
C79 C75 C80 N54 3.8(3) . . . . ?
C80 N54 C81 C82 -37.5(3) . . . . ?
C80 N54 C81 C86 145.53(19) . . . . ?
C80 C75 C76 Fe3 -119.8(2) . . . . ?
C80 C75 C76 C77 -179.41(19) . . . . ?
C80 C75 C79 Fe3 120.0(2) . . . . ?
C80 C75 C79 C78 179.5(2) . . . . ?
C81 N54 C80 C75 176.70(18) . . . . ?
C81 C82 C83 C84 -1.0(3) . . . . ?
C82 C81 C86 C85 2.2(3) . . . . ?
C82 C83 C84 N51 -177.42(17) . . . . ?
C82 C83 C84 C85 1.5(3) . . . . ?
C83 C84 C85 C86 -0.1(3) . . . . ?
C84 N51 C72 C71 -140.8(2) . . . . ?
C84 N51 C72 C73 39.5(3) . . . . ?
C84 N51 C60 C59 -146.4(7) . . . . ?
C84 N51 C60 C61 33.2(9) . . . . ?
C84 N51 C60A C59A -144.7(14) . . . . ?
C84 N51 C60A C61A 38(2) . . . . ?
C84 C85 C86 C81 -1.7(3) . . . . ?
C86 C81 C82 C83 -0.9(3) . . . . ?
N2 C7 C8 C9 177.5(8) . . . . ?
N2 C7 C12 C11 -177.3(10) . . . . ?
C6 C1 C2 Fe1 -119.1(2) . . . . ?
C6 C1 C2 C3 180.0(3) . . . . ?
C6 C1 C5 Fe1 118.5(4) . . . . ?
C6 C1 C5 C4 178.5(4) . . . . ?
C6 N2 C7 C8 144.8(6) . . . . ?
C6 N2 C7 C12 -38.6(7) . . . . ?
C7 N2 C6 C1 174.7(4) . . . . ?
C7 C8 C9 C10 2.7(17) . . . . ?
C8 C7 C12 C11 -0.8(14) . . . . ?
C8 C9 C10 N1 -173.5(11) . . . . ?
C8 C9 C10 C11 -6(2) . . . . ?
C9 C10 C11 C12 6(3) . . . . ?
C10 N1 C22 C21 62.0(8) . . . . ?
C10 N1 C22 C23 -114.7(8) . . . . ?
C10 N1 C34 C33 14.5(7) . . . . ?
C10 N1 C34 C35 -166.3(7) . . . . ?
C10 C11 C12 C7 -3(2) . . . . ?
C12 C7 C8 C9 0.8(11) . . . . ?
N2A C7A C8A C9A -176.1(7) . . . . ?
N2A C7A C12A C11A 178.3(9) . . . . ?
C6A C1 C2 Fe1 -125.1(4) . . . . ?
C6A C1 C2 C3 174.0(4) . . . . ?
C6A C1 C5 Fe1 124.0(3) . . . . ?
C6A C1 C5 C4 -176.0(3) . . . . ?
C6A N2A C7A C8A -28.3(7) . . . . ?
C6A N2A C7A C12A 154.6(6) . . . . ?
C7A N2A C6A C1 179.7(4) . . . . ?
C7A C8A C9A C10A -4.2(16) . . . . ?
C8A C7A C12A C11A 1.0(12) . . . . ?
C8A C9A C10A N1 175.1(11) . . . . ?
C8A C9A C10A C11A 5(2) . . . . ?
C9A C10A C11A C12A -3(2) . . . . ?
C10A N1 C22 C21 51.7(8) . . . . ?
C10A N1 C22 C23 -125.0(8) . . . . ?
C10A N1 C34 C33 26.5(7) . . . . ?
C10A N1 C34 C35 -154.3(7) . . . . ?
C10A C11A C12A C7A 0(2) . . . . ?
C12A C7A C8A C9A 1.0(10) . . . . ?
N52 C57 C58 C59 -177.0(6) . . . . ?
N52 C57 C62 C61 179.1(6) . . . . ?
C56 C51 C52 Fe1 122.0(3) . . . . ?
C56 C51 C52 C53 -177.3(3) . . . . ?
C56 C51 C55 Fe1 -121.9(2) . . . . ?
C56 C51 C55 C54 177.6(2) . . . . ?
C56 N52 C57 C58 -40.5(6) . . . . ?
C56 N52 C57 C62 142.5(5) . . . . ?
C57 N52 C56 C51 174.2(3) . . . . ?
C57 C58 C59 C60 -1.4(12) . . . . ?
C58 C57 C62 C61 2.0(10) . . . . ?
C58 C59 C60 N51 -179.6(7) . . . . ?
C58 C59 C60 C61 0.7(13) . . . . ?
C59 C60 C61 C62 1.3(13) . . . . ?
C60 N51 C72 C71 23.2(5) . . . . ?
C60 N51 C72 C73 -156.6(4) . . . . ?
C60 N51 C84 C83 45.0(4) . . . . ?
C60 N51 C84 C85 -133.9(4) . . . . ?
C60 C61 C62 C57 -2.7(13) . . . . ?
C62 C57 C58 C59 0.1(9) . . . . ?
N52A C57A C58A C59A -179.2(13) . . . . ?
N52A C57A C62A C61A -178.5(12) . . . . ?
C56A C51 C52 Fe1 121.3(3) . . . . ?
C56A C51 C52 C53 -178.1(3) . . . . ?
C56A C51 C55 Fe1 -122.3(7) . . . . ?
C56A C51 C55 C54 177.2(6) . . . . ?
C56A N52A C57A C58A 157.9(9) . . . . ?
C56A N52A C57A C62A -22.2(13) . . . . ?
C57A N52A C56A C51 177.9(5) . . . . ?
C57A C58A C59A C60A -5(2) . . . . ?
C58A C57A C62A C61A 1(2) . . . . ?
C58A C59A C60A N51 -170.4(14) . . . . ?
C58A C59A C60A C61A 7(3) . . . . ?
C59A C60A C61A C62A -5(3) . . . . ?
C60A N51 C72 C71 30.8(8) . . . . ?
C60A N51 C72 C73 -149.0(8) . . . . ?
C60A N51 C84 C83 38.5(9) . . . . ?
C60A N51 C84 C85 -140.3(9) . . . . ?
C60A C61A C62A C57A 1(3) . . . . ?
C62A C57A C58A C59A 0.9(19) . . . . ?
C91 C92 C93 C91 0.4(8) . . . 2_655 ?
C93 C91 C92 C93 -0.4(8) 2_655 . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 -0.000 0.500 301 95 '2 C6H6'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.114
_oxdiff_exptl_absorpt_empirical_full_min 0.852
