# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2249925'
loop_
_audit_author_name
_audit_author_address
'Guo-Hui Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-05-01 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Fe N10, 2(Cl O4)'
_chemical_formula_sum            'C42 H30 Cl2 Fe N10 O8'
_chemical_formula_weight         929.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   22.1519(13)
_cell_length_b                   11.7439(7)
_cell_length_c                   14.6586(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3813.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8039
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1230 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8503.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.869
_diffrn_reflns_theta_min         2.405
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3991
_reflns_number_total             5451
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5451
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+6.7586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) = Uanis(O3A)
3. Others
 Fixed Sof: O3(0.5) O3A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C19(H), C21(Ha), C20(Hb), C12(Hc), C10(Hd), C18(He), C17(Hf), C1(Hg), C6(Hh),
 C15(Hi), C16(Hj), C5(Hk), C9(Hl), C3(Hm), C4(Hn)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.750000 1.000000 0.37653(3) 0.01758(11) Uani 1 2 d S T P . .
Cl1 Cl 0.750000 0.500000 0.05173(6) 0.02840(19) Uani 1 2 d S T P . .
Cl2 Cl 0.500000 1.01583(8) 0.750000 0.0406(3) Uani 1 2 d S T P . .
N1 N 0.68957(8) 0.88564(16) 0.37825(14) 0.0205(4) Uani 1 1 d . . . . .
N3 N 0.69617(9) 1.06213(16) 0.47088(14) 0.0218(4) Uani 1 1 d . . . . .
N2 N 0.78256(9) 0.89598(16) 0.28379(14) 0.0226(4) Uani 1 1 d . . . . .
N4 N 0.74600(9) 0.80152(16) 0.27103(14) 0.0238(4) Uani 1 1 d . . . . .
O2 O 0.73865(10) 0.40200(17) -0.00433(15) 0.0423(5) Uani 1 1 d . . . . .
O1 O 0.69839(8) 0.52162(18) 0.10909(15) 0.0400(5) Uani 1 1 d . . . . .
N5 N 0.64654(8) 0.99450(17) 0.48654(14) 0.0223(4) Uani 1 1 d . . . . .
O4 O 0.55262(10) 1.0843(2) 0.74765(16) 0.0530(6) Uani 1 1 d . . . . .
C13 C 0.69362(10) 0.79523(19) 0.32405(17) 0.0221(5) Uani 1 1 d . . . . .
C14 C 0.64264(10) 0.8948(2) 0.43564(17) 0.0223(5) Uani 1 1 d . . . . .
C19 C 0.69147(11) 1.1478(2) 0.52975(17) 0.0254(5) Uani 1 1 d . . . . .
H H 0.719464 1.208789 0.534573 0.030 Uiso 1 1 calc R U . . .
C21 C 0.61191(11) 1.0394(2) 0.55521(18) 0.0271(5) Uani 1 1 d . . . . .
HA H 0.575345 1.008620 0.578417 0.033 Uiso 1 1 calc R U . . .
C20 C 0.63955(12) 1.1359(2) 0.58379(19) 0.0296(5) Uani 1 1 d . . . . .
HB H 0.626432 1.185609 0.630944 0.036 Uiso 1 1 calc R U . . .
C12 C 0.65038(10) 0.70971(19) 0.32333(17) 0.0232(5) Uani 1 1 d . . . . .
HC H 0.653698 0.646648 0.283052 0.028 Uiso 1 1 calc R U . . .
C10 C 0.44383(11) 0.5987(2) 0.3790(2) 0.0305(6) Uani 1 1 d . . . . .
HD H 0.403869 0.628077 0.380123 0.037 Uiso 1 1 calc R U . . .
C18 C 0.82859(11) 0.8814(2) 0.22806(18) 0.0278(5) Uani 1 1 d . . . . .
HE H 0.861426 0.932766 0.221507 0.033 Uiso 1 1 calc R U . . .
C7 C 0.56213(11) 0.51473(19) 0.37999(16) 0.0229(5) Uani 1 1 d . . . . .
C17 C 0.82206(12) 0.7783(2) 0.17950(19) 0.0323(6) Uani 1 1 d . . . . .
HF H 0.848978 0.748627 0.135012 0.039 Uiso 1 1 calc R U . . .
C1 C 0.45277(12) 0.4853(2) 0.37283(19) 0.0314(6) Uani 1 1 d . . . . .
HG H 0.419034 0.435739 0.368242 0.038 Uiso 1 1 calc R U . . .
C6 C 0.62088(12) 0.4647(2) 0.38813(18) 0.0279(5) Uani 1 1 d . . . . .
HH H 0.655122 0.512435 0.395810 0.034 Uiso 1 1 calc R U . . .
C15 C 0.59765(11) 0.8131(2) 0.44147(18) 0.0246(5) Uani 1 1 d . . . . .
HI H 0.565184 0.820889 0.483346 0.030 Uiso 1 1 calc R U . . .
C2 C 0.51226(12) 0.4392(2) 0.37315(18) 0.0274(5) Uani 1 1 d . . . . .
C11 C 0.60173(10) 0.7193(2) 0.38377(17) 0.0232(5) Uani 1 1 d . . . . .
C16 C 0.76997(12) 0.7299(2) 0.20857(18) 0.0291(5) Uani 1 1 d . . . . .
HJ H 0.753499 0.659410 0.188886 0.035 Uiso 1 1 calc R U . . .
C5 C 0.62833(12) 0.3492(2) 0.38500(19) 0.0289(5) Uani 1 1 d . . . . .
HK H 0.667622 0.317433 0.390164 0.035 Uiso 1 1 calc R U . . .
C8 C 0.55151(11) 0.6342(2) 0.38370(17) 0.0242(5) Uani 1 1 d . . . . .
C9 C 0.49330(11) 0.6740(2) 0.38374(19) 0.0300(5) Uani 1 1 d . . . . .
HL H 0.486196 0.753713 0.387029 0.036 Uiso 1 1 calc R U . . .
C3 C 0.52170(13) 0.3207(2) 0.36849(19) 0.0321(6) Uani 1 1 d . . . . .
HM H 0.488209 0.271003 0.361325 0.039 Uiso 1 1 calc R U . . .
C4 C 0.57813(13) 0.2773(2) 0.3742(2) 0.0341(6) Uani 1 1 d . . . . .
HN H 0.583901 0.197247 0.370781 0.041 Uiso 1 1 calc R U . . .
O3 O 0.5125(2) 0.9280(4) 0.6903(4) 0.0482(11) Uani 0.5 1 d . U P A 1
O3A O 0.4890(2) 0.9681(4) 0.6517(4) 0.0482(11) Uani 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.8964(18) . ?
Fe1 N1 1.8964(18) 2_675 ?
Fe1 N3 1.967(2) 2_675 ?
Fe1 N3 1.967(2) . ?
Fe1 N2 1.965(2) . ?
Fe1 N2 1.965(2) 2_675 ?
Cl1 O2 1.436(2) . ?
Cl1 O2 1.436(2) 2_665 ?
Cl1 O1 1.442(2) . ?
Cl1 O1 1.442(2) 2_665 ?
Cl2 O4 1.416(2) 3_656 ?
Cl2 O4 1.416(2) . ?
Cl2 O3 1.381(5) 3_656 ?
Cl2 O3 1.381(5) . ?
Cl2 O3A 1.565(5) 3_656 ?
Cl2 O3A 1.565(5) . ?
N1 C13 1.329(3) . ?
N1 C14 1.342(3) . ?
N3 N5 1.376(3) . ?
N3 C19 1.329(3) . ?
N2 N4 1.386(3) . ?
N2 C18 1.318(3) . ?
N4 C13 1.398(3) . ?
N4 C16 1.352(3) . ?
N5 C14 1.391(3) . ?
N5 C21 1.371(3) . ?
C13 C12 1.388(3) . ?
C14 C15 1.386(3) . ?
C19 H 0.9500 . ?
C19 C20 1.403(3) . ?
C21 HA 0.9500 . ?
C21 C20 1.355(4) . ?
C20 HB 0.9500 . ?
C12 HC 0.9500 . ?
C12 C11 1.399(3) . ?
C10 HD 0.9500 . ?
C10 C1 1.349(4) . ?
C10 C9 1.410(3) . ?
C18 HE 0.9500 . ?
C18 C17 1.411(4) . ?
C7 C6 1.433(3) . ?
C7 C2 1.421(3) . ?
C7 C8 1.424(3) . ?
C17 HF 0.9500 . ?
C17 C16 1.355(4) . ?
C1 HG 0.9500 . ?
C1 C2 1.425(4) . ?
C6 HH 0.9500 . ?
C6 C5 1.367(4) . ?
C15 HI 0.9500 . ?
C15 C11 1.392(3) . ?
C2 C3 1.408(4) . ?
C11 C8 1.495(3) . ?
C16 HJ 0.9500 . ?
C5 HK 0.9500 . ?
C5 C4 1.405(4) . ?
C8 C9 1.372(3) . ?
C9 HL 0.9500 . ?
C3 HM 0.9500 . ?
C3 C4 1.353(4) . ?
C4 HN 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 178.48(12) . 2_675 ?
N1 Fe1 N3 79.94(8) 2_675 2_675 ?
N1 Fe1 N3 98.97(8) 2_675 . ?
N1 Fe1 N3 98.97(8) . 2_675 ?
N1 Fe1 N3 79.95(8) . . ?
N1 Fe1 N2 80.10(8) . . ?
N1 Fe1 N2 80.10(8) 2_675 2_675 ?
N1 Fe1 N2 100.97(8) 2_675 . ?
N1 Fe1 N2 100.97(8) . 2_675 ?
N3 Fe1 N3 90.61(12) . 2_675 ?
N2 Fe1 N3 91.91(8) . 2_675 ?
N2 Fe1 N3 91.91(8) 2_675 . ?
N2 Fe1 N3 160.04(8) 2_675 2_675 ?
N2 Fe1 N3 160.04(8) . . ?
N2 Fe1 N2 92.45(12) . 2_675 ?
O2 Cl1 O2 110.20(19) . 2_665 ?
O2 Cl1 O1 109.35(12) 2_665 . ?
O2 Cl1 O1 109.63(12) 2_665 2_665 ?
O2 Cl1 O1 109.35(12) . 2_665 ?
O2 Cl1 O1 109.63(12) . . ?
O1 Cl1 O1 108.65(18) . 2_665 ?
O4 Cl2 O4 110.8(2) . 3_656 ?
O4 Cl2 O3A 108.0(2) 3_656 3_656 ?
O4 Cl2 O3A 95.6(2) 3_656 . ?
O4 Cl2 O3A 95.6(2) . 3_656 ?
O4 Cl2 O3A 108.0(2) . . ?
O3 Cl2 O4 127.2(3) 3_656 . ?
O3 Cl2 O4 104.1(2) . . ?
O3 Cl2 O4 127.2(3) . 3_656 ?
O3 Cl2 O4 104.1(2) 3_656 3_656 ?
O3 Cl2 O3 83.3(5) 3_656 . ?
O3 Cl2 O3A 106.5(3) . 3_656 ?
O3 Cl2 O3A 35.0(3) 3_656 3_656 ?
O3A Cl2 O3A 138.0(4) . 3_656 ?
C13 N1 Fe1 120.67(16) . . ?
C13 N1 C14 119.4(2) . . ?
C14 N1 Fe1 119.92(16) . . ?
N5 N3 Fe1 112.81(15) . . ?
C19 N3 Fe1 141.70(17) . . ?
C19 N3 N5 105.43(19) . . ?
N4 N2 Fe1 112.11(15) . . ?
C18 N2 Fe1 142.56(18) . . ?
C18 N2 N4 105.3(2) . . ?
N2 N4 C13 116.88(19) . . ?
C16 N4 N2 111.1(2) . . ?
C16 N4 C13 132.0(2) . . ?
N3 N5 C14 116.51(19) . . ?
C21 N5 N3 110.3(2) . . ?
C21 N5 C14 133.1(2) . . ?
N1 C13 N4 110.2(2) . . ?
N1 C13 C12 122.4(2) . . ?
C12 C13 N4 127.3(2) . . ?
N1 C14 N5 110.81(19) . . ?
N1 C14 C15 122.7(2) . . ?
C15 C14 N5 126.5(2) . . ?
N3 C19 H 124.6 . . ?
N3 C19 C20 110.8(2) . . ?
C20 C19 H 124.6 . . ?
N5 C21 HA 126.4 . . ?
C20 C21 N5 107.2(2) . . ?
C20 C21 HA 126.4 . . ?
C19 C20 HB 126.9 . . ?
C21 C20 C19 106.2(2) . . ?
C21 C20 HB 126.9 . . ?
C13 C12 HC 121.0 . . ?
C13 C12 C11 117.9(2) . . ?
C11 C12 HC 121.0 . . ?
C1 C10 HD 119.7 . . ?
C1 C10 C9 120.5(2) . . ?
C9 C10 HD 119.7 . . ?
N2 C18 HE 124.9 . . ?
N2 C18 C17 110.2(2) . . ?
C17 C18 HE 124.9 . . ?
C2 C7 C6 117.1(2) . . ?
C2 C7 C8 119.3(2) . . ?
C8 C7 C6 123.4(2) . . ?
C18 C17 HF 126.6 . . ?
C16 C17 C18 106.8(2) . . ?
C16 C17 HF 126.6 . . ?
C10 C1 HG 119.6 . . ?
C10 C1 C2 120.7(2) . . ?
C2 C1 HG 119.6 . . ?
C7 C6 HH 119.5 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 HH 119.5 . . ?
C14 C15 HI 121.2 . . ?
C14 C15 C11 117.6(2) . . ?
C11 C15 HI 121.2 . . ?
C7 C2 C1 118.8(2) . . ?
C3 C2 C7 120.3(2) . . ?
C3 C2 C1 120.9(2) . . ?
C12 C11 C8 121.3(2) . . ?
C15 C11 C12 119.9(2) . . ?
C15 C11 C8 118.7(2) . . ?
N4 C16 C17 106.7(2) . . ?
N4 C16 HJ 126.7 . . ?
C17 C16 HJ 126.7 . . ?
C6 C5 HK 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C4 C5 HK 119.9 . . ?
C7 C8 C11 122.4(2) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 C11 118.2(2) . . ?
C10 C9 HL 119.4 . . ?
C8 C9 C10 121.1(2) . . ?
C8 C9 HL 119.4 . . ?
C2 C3 HM 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 HM 119.8 . . ?
C5 C4 HN 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 HN 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C13 N4 -0.2(3) . . . . ?
Fe1 N1 C13 C12 179.96(17) . . . . ?
Fe1 N1 C14 N5 0.8(3) . . . . ?
Fe1 N1 C14 C15 -178.71(18) . . . . ?
Fe1 N3 N5 C14 0.8(2) . . . . ?
Fe1 N3 N5 C21 177.65(16) . . . . ?
Fe1 N3 C19 C20 -176.3(2) . . . . ?
Fe1 N2 N4 C13 0.0(2) . . . . ?
Fe1 N2 N4 C16 -178.56(17) . . . . ?
Fe1 N2 C18 C17 178.5(2) . . . . ?
N1 C13 C12 C11 -1.4(3) . . . . ?
N1 C14 C15 C11 -1.0(4) . . . . ?
N3 Fe1 N1 C13 -179.26(19) . . . . ?
N3 Fe1 N1 C13 -90.24(18) 2_675 . . . ?
N3 Fe1 N1 C14 -0.31(18) . . . . ?
N3 Fe1 N1 C14 88.71(18) 2_675 . . . ?
N3 N5 C14 N1 -1.1(3) . . . . ?
N3 N5 C14 C15 178.5(2) . . . . ?
N3 N5 C21 C20 -0.2(3) . . . . ?
N3 C19 C20 C21 -0.5(3) . . . . ?
N2 Fe1 N1 C13 0.14(18) . . . . ?
N2 Fe1 N1 C13 90.73(18) 2_675 . . . ?
N2 Fe1 N1 C14 -90.32(18) 2_675 . . . ?
N2 Fe1 N1 C14 179.09(19) . . . . ?
N2 N4 C13 N1 0.1(3) . . . . ?
N2 N4 C13 C12 179.9(2) . . . . ?
N2 N4 C16 C17 -0.7(3) . . . . ?
N2 C18 C17 C16 -0.4(3) . . . . ?
N4 N2 C18 C17 0.0(3) . . . . ?
N4 C13 C12 C11 178.7(2) . . . . ?
N5 N3 C19 C20 0.4(3) . . . . ?
N5 C14 C15 C11 179.5(2) . . . . ?
N5 C21 C20 C19 0.4(3) . . . . ?
C13 N1 C14 N5 179.8(2) . . . . ?
C13 N1 C14 C15 0.3(3) . . . . ?
C13 N4 C16 C17 -179.0(2) . . . . ?
C13 C12 C11 C15 0.6(3) . . . . ?
C13 C12 C11 C8 176.6(2) . . . . ?
C14 N1 C13 N4 -179.1(2) . . . . ?
C14 N1 C13 C12 1.0(3) . . . . ?
C14 N5 C21 C20 175.9(2) . . . . ?
C14 C15 C11 C12 0.5(4) . . . . ?
C14 C15 C11 C8 -175.5(2) . . . . ?
C19 N3 N5 C14 -177.0(2) . . . . ?
C19 N3 N5 C21 -0.1(3) . . . . ?
C21 N5 C14 N1 -177.0(2) . . . . ?
C21 N5 C14 C15 2.6(4) . . . . ?
C12 C11 C8 C7 45.3(4) . . . . ?
C12 C11 C8 C9 -132.2(3) . . . . ?
C10 C1 C2 C7 -0.1(4) . . . . ?
C10 C1 C2 C3 178.8(3) . . . . ?
C18 N2 N4 C13 179.1(2) . . . . ?
C18 N2 N4 C16 0.5(3) . . . . ?
C18 C17 C16 N4 0.7(3) . . . . ?
C7 C6 C5 C4 -0.3(4) . . . . ?
C7 C2 C3 C4 2.7(4) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C1 C10 C9 C8 -1.0(4) . . . . ?
C1 C2 C3 C4 -176.1(3) . . . . ?
C6 C7 C2 C1 174.7(2) . . . . ?
C6 C7 C2 C3 -4.2(4) . . . . ?
C6 C7 C8 C11 8.5(4) . . . . ?
C6 C7 C8 C9 -174.0(2) . . . . ?
C6 C5 C4 C3 -1.3(4) . . . . ?
C15 C11 C8 C7 -138.7(3) . . . . ?
C15 C11 C8 C9 43.8(3) . . . . ?
C2 C7 C6 C5 3.0(4) . . . . ?
C2 C7 C8 C11 -175.2(2) . . . . ?
C2 C7 C8 C9 2.2(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C11 C8 C9 C10 176.7(2) . . . . ?
C16 N4 C13 N1 178.3(2) . . . . ?
C16 N4 C13 C12 -1.8(4) . . . . ?
C8 C7 C6 C5 179.3(3) . . . . ?
C8 C7 C2 C1 -1.8(4) . . . . ?
C8 C7 C2 C3 179.4(2) . . . . ?
C9 C10 C1 C2 1.5(4) . . . . ?

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2249928'
loop_
_audit_author_name
_audit_author_address
'Guo-Hui Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 Fe N10, 2(Cl O4)'
_chemical_formula_sum            'C42 H30 Cl2 Fe N10 O8'
_chemical_formula_weight         929.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeC40S2N6H18Cl4O2
_chemical_oxdiff_usercomment     MYS-2-400K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   22.6912(18)
_cell_length_b                   11.9055(10)
_cell_length_c                   14.9444(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4037.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    399.99(10)
_cell_measurement_theta_max      23.0350
_cell_measurement_theta_min      1.7790
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.710
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      399.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  28.00   0.50   14.68    --    9.48  95.00 131.00  108
  2  ω     13.00  63.00   0.50   14.68    --    9.48  45.00  26.00  100
  3  ω    -43.00  34.00   0.50   14.68    --  -11.20  89.00-125.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0282944000
_diffrn_orient_matrix_UB_12      -0.0216417000
_diffrn_orient_matrix_UB_13      -0.0103903000
_diffrn_orient_matrix_UB_21      -0.0014777000
_diffrn_orient_matrix_UB_22      0.0252691000
_diffrn_orient_matrix_UB_23      -0.0429019000
_diffrn_orient_matrix_UB_31      0.0132025000
_diffrn_orient_matrix_UB_32      0.0494028000
_diffrn_orient_matrix_UB_33      0.0174793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1664
_reflns_number_total             3557
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.2130
_refine_ls_R_factor_gt           0.1030
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+12.4501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim Cl2 \\sim O6 \\sim O3 \\sim O5: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3A
Uanis(O2) = Uanis(O2A)
3. Others
 Fixed Sof: O2(0.5) O4(0.5) O6(0.5) O3(0.5) O5(0.5) O2A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C19(H19), C17(H17), C12(H12), C5(H5), C15(H15), C18(H18), C1(H1),
 C3(H3), C20(H20), C4(H4), C21(H21), C16(H16), C6(H6), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.750000 0.000000 0.37266(11) 0.0633(5) Uani 1 2 d S T P . .
N1 N 0.6861(2) 0.1220(5) 0.3768(4) 0.0609(15) Uani 1 1 d . . . . .
N4 N 0.7382(3) 0.2103(5) 0.2697(5) 0.0725(19) Uani 1 1 d . . . . .
N2 N 0.7762(3) 0.1196(6) 0.2765(5) 0.077(2) Uani 1 1 d . . . . .
N5 N 0.6431(3) 0.0157(5) 0.4839(4) 0.0677(17) Uani 1 1 d . . . . .
N3 N 0.6897(3) -0.0550(5) 0.4705(5) 0.0733(19) Uani 1 1 d . . . . .
C14 C 0.6407(3) 0.1129(6) 0.4331(5) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.4448(3) 0.4018(8) 0.3804(6) 0.097(3) Uani 1 1 d . . . . .
H10 H 0.406851 0.372386 0.382434 0.117 Uiso 1 1 calc R U . . .
C19 C 0.6825(4) -0.1366(8) 0.5286(7) 0.094(3) Uani 1 1 d . . . . .
H19 H 0.707903 -0.197457 0.534692 0.113 Uiso 1 1 calc R U . . .
C11 C 0.5995(3) 0.2847(7) 0.3833(6) 0.068(2) Uani 1 1 d . . . . .
C17 C 0.8104(5) 0.2422(10) 0.1761(7) 0.111(4) Uani 1 1 d . . . . .
H17 H 0.834492 0.275256 0.133153 0.133 Uiso 1 1 calc R U . . .
C12 C 0.6464(3) 0.2953(6) 0.3227(5) 0.067(2) Uani 1 1 d . . . . .
H12 H 0.649257 0.355845 0.283606 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6227(4) 0.6501(8) 0.3808(6) 0.096(3) Uani 1 1 d . . . . .
H5 H 0.659938 0.682276 0.385697 0.115 Uiso 1 1 calc R U . . .
C15 C 0.5973(3) 0.1924(7) 0.4390(5) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.566788 0.184384 0.479967 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8196(4) 0.1398(9) 0.2202(7) 0.103(3) Uani 1 1 d . . . . .
H18 H 0.851743 0.092811 0.211032 0.124 Uiso 1 1 calc R U . . .
C13 C 0.6880(3) 0.2109(7) 0.3243(6) 0.069(2) Uani 1 1 d . . . . .
C1 C 0.4525(4) 0.5127(9) 0.3735(6) 0.096(3) Uani 1 1 d . . . . .
H1 H 0.419791 0.559551 0.369127 0.115 Uiso 1 1 calc R U . . .
C7 C 0.5595(3) 0.4852(6) 0.3781(5) 0.069(2) Uani 1 1 d . . . . .
C3 C 0.5194(5) 0.6745(8) 0.3665(7) 0.103(3) Uani 1 1 d . . . . .
H3 H 0.487292 0.722292 0.359913 0.124 Uiso 1 1 calc R U . . .
C8 C 0.5498(4) 0.3690(6) 0.3823(6) 0.073(2) Uani 1 1 d . . . . .
C20 C 0.6324(5) -0.1201(9) 0.5793(7) 0.108(3) Uani 1 1 d . . . . .
H20 H 0.618555 -0.165800 0.625190 0.130 Uiso 1 1 calc R U . . .
C2 C 0.5100(4) 0.5602(7) 0.3727(6) 0.080(2) Uani 1 1 d . . . . .
C4 C 0.5734(5) 0.7177(8) 0.3698(8) 0.113(4) Uani 1 1 d . . . . .
H4 H 0.578199 0.795034 0.364654 0.136 Uiso 1 1 calc R U . . .
C21 C 0.6076(4) -0.0242(8) 0.5489(6) 0.088(3) Uani 1 1 d . . . . .
H21 H 0.572729 0.008098 0.568908 0.105 Uiso 1 1 calc R U . . .
C16 C 0.7593(5) 0.2827(8) 0.2092(6) 0.098(3) Uani 1 1 d . . . . .
H16 H 0.741584 0.349993 0.192547 0.118 Uiso 1 1 calc R U . . .
C6 C 0.6163(4) 0.5364(7) 0.3845(6) 0.084(3) Uani 1 1 d . . . . .
H6 H 0.649486 0.491310 0.391237 0.101 Uiso 1 1 calc R U . . .
C9 C 0.4933(4) 0.3297(7) 0.3845(6) 0.092(3) Uani 1 1 d . . . . .
H9 H 0.486902 0.252777 0.388768 0.110 Uiso 1 1 calc R U . . .
Cl1 Cl 0.750000 0.500000 0.5354(3) 0.1059(11) Uani 1 2 d S T P . .
O1 O 0.7999(3) 0.4822(6) 0.5909(5) 0.140(3) Uani 1 1 d . . . . .
O2 O 0.7344(12) 0.388(3) 0.494(2) 0.123(5) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.500000 0.0050(4) 0.250000 0.1175(13) Uani 1 2 d S TU P . .
O4 O 0.5298(6) -0.0822(10) 0.2030(11) 0.130(4) Uani 0.5 1 d . U P B 2
O6 O 0.5112(7) -0.0214(13) 0.3450(11) 0.137(3) Uani 0.5 1 d . U P B 1
O3 O 0.5330(6) 0.1064(12) 0.2403(12) 0.142(3) Uani 0.5 1 d . U P B 2
O5 O 0.4427(7) 0.0310(13) 0.2388(12) 0.146(3) Uani 0.5 1 d . U P B 1
O2A O 0.7531(13) 0.579(3) 0.470(2) 0.123(5) Uani 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.053(5) . ?
Fe1 N1 2.053(5) 2_655 ?
Fe1 N2 2.109(7) 2_655 ?
Fe1 N2 2.109(7) . ?
Fe1 N3 2.107(7) 2_655 ?
Fe1 N3 2.107(7) . ?
N1 C14 1.336(8) . ?
N1 C13 1.318(9) . ?
N4 N2 1.385(8) . ?
N4 C13 1.402(9) . ?
N4 C16 1.338(9) . ?
N2 C18 1.317(10) . ?
N5 N3 1.365(7) . ?
N5 C14 1.385(9) . ?
N5 C21 1.348(9) . ?
N3 C19 1.312(10) . ?
C14 C15 1.367(9) . ?
C10 H10 0.9300 . ?
C10 C1 1.336(11) . ?
C10 C9 1.397(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(11) . ?
C11 C12 1.403(10) . ?
C11 C15 1.379(10) . ?
C11 C8 1.511(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(13) . ?
C17 C16 1.350(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(11) . ?
C5 C6 1.363(10) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.422(11) . ?
C7 C8 1.402(10) . ?
C7 C2 1.436(10) . ?
C7 C6 1.430(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.381(11) . ?
C3 C4 1.329(12) . ?
C8 C9 1.365(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.352(11) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
Cl1 O1 1.419(6) . ?
Cl1 O1 1.419(6) 2_665 ?
Cl1 O2 1.51(5) 2_665 ?
Cl1 O2 1.51(5) . ?
Cl1 O2A 1.36(4) 2_665 ?
Cl1 O2A 1.36(4) . ?
Cl2 O4 1.424(12) 3_655 ?
Cl2 O4 1.424(12) . ?
Cl2 O6 1.476(17) 3_655 ?
Cl2 O6 1.476(17) . ?
Cl2 O3 1.427(14) . ?
Cl2 O3 1.427(14) 3_655 ?
Cl2 O5 1.347(16) . ?
Cl2 O5 1.347(16) 3_655 ?
O6 O5 1.75(2) 3_655 ?
O3 O3 1.52(3) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 176.6(4) . 2_655 ?
N1 Fe1 N2 107.4(3) 2_655 . ?
N1 Fe1 N2 75.0(3) 2_655 2_655 ?
N1 Fe1 N2 75.0(3) . . ?
N1 Fe1 N2 107.4(3) . 2_655 ?
N1 Fe1 N3 75.0(3) . . ?
N1 Fe1 N3 75.0(3) 2_655 2_655 ?
N1 Fe1 N3 102.6(2) 2_655 . ?
N1 Fe1 N3 102.6(2) . 2_655 ?
N2 Fe1 N2 94.1(3) 2_655 . ?
N3 Fe1 N2 94.6(2) . 2_655 ?
N3 Fe1 N2 150.0(3) 2_655 2_655 ?
N3 Fe1 N2 150.0(3) . . ?
N3 Fe1 N2 94.6(2) 2_655 . ?
N3 Fe1 N3 92.1(4) . 2_655 ?
C14 N1 Fe1 120.5(5) . . ?
C13 N1 Fe1 121.9(5) . . ?
C13 N1 C14 117.7(6) . . ?
N2 N4 C13 117.9(7) . . ?
C16 N4 N2 109.2(7) . . ?
C16 N4 C13 132.9(8) . . ?
N4 N2 Fe1 113.6(5) . . ?
C18 N2 Fe1 140.3(7) . . ?
C18 N2 N4 106.0(8) . . ?
N3 N5 C14 117.8(6) . . ?
C21 N5 N3 110.5(7) . . ?
C21 N5 C14 131.6(7) . . ?
N5 N3 Fe1 114.4(5) . . ?
C19 N3 Fe1 140.2(7) . . ?
C19 N3 N5 105.3(7) . . ?
N1 C14 N5 112.4(6) . . ?
N1 C14 C15 122.6(7) . . ?
C15 C14 N5 124.9(8) . . ?
C1 C10 H10 119.7 . . ?
C1 C10 C9 120.5(8) . . ?
C9 C10 H10 119.7 . . ?
N3 C19 H19 124.5 . . ?
N3 C19 C20 111.1(9) . . ?
C20 C19 H19 124.5 . . ?
C12 C11 C8 120.0(8) . . ?
C15 C11 C12 119.3(7) . . ?
C15 C11 C8 120.5(8) . . ?
C18 C17 H17 127.3 . . ?
C16 C17 H17 127.3 . . ?
C16 C17 C18 105.4(9) . . ?
C11 C12 H12 121.9 . . ?
C13 C12 C11 116.2(7) . . ?
C13 C12 H12 121.9 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(9) . . ?
C14 C15 C11 119.1(8) . . ?
C14 C15 H15 120.4 . . ?
C11 C15 H15 120.4 . . ?
N2 C18 C17 110.4(9) . . ?
N2 C18 H18 124.8 . . ?
C17 C18 H18 124.8 . . ?
N1 C13 N4 111.6(7) . . ?
N1 C13 C12 125.0(8) . . ?
C12 C13 N4 123.4(8) . . ?
C10 C1 H1 119.6 . . ?
C10 C1 C2 120.9(8) . . ?
C2 C1 H1 119.6 . . ?
C8 C7 C2 119.5(8) . . ?
C8 C7 C6 124.0(7) . . ?
C6 C7 C2 116.4(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.5(10) . . ?
C7 C8 C11 122.6(7) . . ?
C9 C8 C11 118.3(7) . . ?
C9 C8 C7 119.1(7) . . ?
C19 C20 H20 126.9 . . ?
C21 C20 C19 106.1(9) . . ?
C21 C20 H20 126.9 . . ?
C1 C2 C7 118.0(8) . . ?
C3 C2 C1 122.3(9) . . ?
C3 C2 C7 119.7(9) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.5(9) . . ?
C3 C4 H4 119.2 . . ?
N5 C21 C20 106.9(8) . . ?
N5 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
N4 C16 C17 108.9(9) . . ?
N4 C16 H16 125.5 . . ?
C17 C16 H16 125.5 . . ?
C5 C6 C7 121.1(8) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.9(8) . . ?
C8 C9 H9 119.1 . . ?
O1 Cl1 O1 108.6(6) . 2_665 ?
O1 Cl1 O2 107.2(10) 2_665 2_665 ?
O1 Cl1 O2 100.6(10) 2_665 . ?
O1 Cl1 O2 100.6(10) . 2_665 ?
O1 Cl1 O2 107.2(10) . . ?
O2 Cl1 O2 131.4(17) 2_665 . ?
O2A Cl1 O1 110.9(12) 2_665 . ?
O2A Cl1 O1 118.7(11) . . ?
O2A Cl1 O2A 88.4(15) 2_665 . ?
O4 Cl2 O3 156.3(10) 3_655 . ?
O4 Cl2 O3 108.5(7) . . ?
O6 Cl2 O6 155.4(13) . 3_655 ?
O3 Cl2 O3 64.5(11) 3_655 . ?
O5 Cl2 O4 124.3(10) 3_655 3_655 ?
O5 Cl2 O4 76.7(8) . 3_655 ?
O5 Cl2 O6 109.5(9) . . ?
O5 Cl2 O6 76.3(9) 3_655 . ?
O5 Cl2 O6 76.3(9) . 3_655 ?
O5 Cl2 O6 109.5(9) 3_655 3_655 ?
O5 Cl2 O3 46.6(7) . 3_655 ?
O5 Cl2 O3 107.4(11) 3_655 3_655 ?
O5 Cl2 O5 153.5(15) . 3_655 ?
Cl2 O6 O5 48.5(8) . 3_655 ?
Cl2 O3 O3 57.7(6) . 3_655 ?
Cl2 O5 O6 55.2(8) . 3_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C14 N5 -0.3(8) . . . . ?
Fe1 N1 C14 C15 179.3(5) . . . . ?
Fe1 N1 C13 N4 -1.2(9) . . . . ?
Fe1 N1 C13 C12 179.2(6) . . . . ?
Fe1 N2 C18 C17 -177.3(7) . . . . ?
Fe1 N3 C19 C20 176.3(7) . . . . ?
N1 C14 C15 C11 1.6(12) . . . . ?
N4 N2 C18 C17 -0.4(10) . . . . ?
N2 N4 C13 N1 1.6(10) . . . . ?
N2 N4 C13 C12 -178.8(7) . . . . ?
N2 N4 C16 C17 -0.3(10) . . . . ?
N5 N3 C19 C20 -0.1(10) . . . . ?
N5 C14 C15 C11 -178.9(7) . . . . ?
N3 N5 C14 N1 0.1(9) . . . . ?
N3 N5 C14 C15 -179.5(7) . . . . ?
N3 N5 C21 C20 1.6(10) . . . . ?
N3 C19 C20 C21 1.1(12) . . . . ?
C14 N1 C13 N4 179.2(6) . . . . ?
C14 N1 C13 C12 -0.3(12) . . . . ?
C14 N5 N3 Fe1 0.1(8) . . . . ?
C14 N5 N3 C19 177.6(7) . . . . ?
C14 N5 C21 C20 -176.6(8) . . . . ?
C10 C1 C2 C7 1.0(14) . . . . ?
C10 C1 C2 C3 -179.4(10) . . . . ?
C19 C20 C21 N5 -1.6(11) . . . . ?
C11 C12 C13 N1 1.2(12) . . . . ?
C11 C12 C13 N4 -178.3(7) . . . . ?
C11 C8 C9 C10 -177.5(9) . . . . ?
C12 C11 C15 C14 -0.6(11) . . . . ?
C12 C11 C8 C7 -46.0(12) . . . . ?
C12 C11 C8 C9 133.1(9) . . . . ?
C15 C11 C12 C13 -0.7(11) . . . . ?
C15 C11 C8 C7 138.7(8) . . . . ?
C15 C11 C8 C9 -42.2(12) . . . . ?
C18 C17 C16 N4 0.1(11) . . . . ?
C13 N1 C14 N5 179.3(6) . . . . ?
C13 N1 C14 C15 -1.1(11) . . . . ?
C13 N4 N2 Fe1 -1.3(8) . . . . ?
C13 N4 N2 C18 -179.1(7) . . . . ?
C13 N4 C16 C17 179.1(8) . . . . ?
C1 C10 C9 C8 0.5(16) . . . . ?
C7 C8 C9 C10 1.6(14) . . . . ?
C8 C11 C12 C13 -176.0(7) . . . . ?
C8 C11 C15 C14 174.7(7) . . . . ?
C8 C7 C2 C1 1.1(13) . . . . ?
C8 C7 C2 C3 -178.6(8) . . . . ?
C8 C7 C6 C5 -179.3(8) . . . . ?
C2 C7 C8 C11 176.7(8) . . . . ?
C2 C7 C8 C9 -2.3(13) . . . . ?
C2 C7 C6 C5 -3.3(13) . . . . ?
C2 C3 C4 C5 -0.9(19) . . . . ?
C4 C5 C6 C7 -0.7(15) . . . . ?
C4 C3 C2 C1 177.0(11) . . . . ?
C4 C3 C2 C7 -3.3(16) . . . . ?
C21 N5 N3 Fe1 -178.4(5) . . . . ?
C21 N5 N3 C19 -1.0(9) . . . . ?
C21 N5 C14 N1 178.3(7) . . . . ?
C21 N5 C14 C15 -1.3(13) . . . . ?
C16 N4 N2 Fe1 178.3(5) . . . . ?
C16 N4 N2 C18 0.5(9) . . . . ?
C16 N4 C13 N1 -177.8(8) . . . . ?
C16 N4 C13 C12 1.7(13) . . . . ?
C16 C17 C18 N2 0.2(12) . . . . ?
C6 C5 C4 C3 2.9(18) . . . . ?
C6 C7 C8 C11 -7.4(14) . . . . ?
C6 C7 C8 C9 173.6(8) . . . . ?
C6 C7 C2 C1 -175.1(8) . . . . ?
C6 C7 C2 C3 5.2(13) . . . . ?
C9 C10 C1 C2 -1.8(16) . . . . ?
O4 Cl2 O3 O3 -78(3) 3_655 . . 3_655 ?
O4 Cl2 O3 O3 155.5(12) . . . 3_655 ?
O6 Cl2 O6 O5 107.1(8) 3_655 . . 3_655 ?
O6 Cl2 O5 O6 -155.0(13) . . . 3_655 ?
O5 Cl2 O6 O5 -153.0(15) . . . 3_655 ?
O5 Cl2 O5 O6 106.4(7) 3_655 . . 3_655 ?

_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 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.889
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2249929'
loop_
_audit_author_name
_audit_author_address
'Guo-Hui Zhao'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-05-01 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H38 Fe N10, 2.627(C H2 Cl2), 2(Cl O4)'
_chemical_formula_sum            'C60.62 H43.26 Cl7.26 Fe N10 O8'
_chemical_formula_weight         1352.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.5982(6)
_cell_length_b                   14.4074(7)
_cell_length_c                   17.2229(8)
_cell_angle_alpha                96.619(2)
_cell_angle_beta                 102.0490(10)
_cell_angle_gamma                113.550(2)
_cell_volume                     2949.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8987.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1381
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75707
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11389
_reflns_number_total             13508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         13508
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.039
_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)+(0.0627P)²+3.1500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl4A-C60A = C60A-Cl3A
 1.7 with sigma of 0.02
 Cl2-C59 = C59-Cl1
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl8A \\sim O5A \\sim O6A \\sim O7A \\sim O8A: within 3A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 3A
Cl3A \\sim Cl4A \\sim C60A: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl5A)=Sof(Cl6A)=Sof(C61A)=Sof(H61C)=Sof(H61D)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C61)=Sof(H61A)=Sof(H61B)=FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C60A)=Sof(H60C)=Sof(H60D)=1-FVAR(2)
 Sof(Cl3)=Sof(Cl4)=Sof(C60)=Sof(H60A)=Sof(H60B)=FVAR(2)
 Sof(Cl8A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(3)
 Sof(Cl8)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(3)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=1-FVAR(4)
 Sof(O1)=Sof(O2)=Sof(O3)=FVAR(4)
 Sof(Cl1)=Sof(Cl2)=Sof(C59)=Sof(H59A)=Sof(H59B)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C60(H60A,H60B), C60A(H60C,H60D), C61(H61A,H61B), C61A(H61C,
 H61D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34029(3) 0.64955(2) 0.72330(2) 0.02709(9) Uani 1 1 d . . . . .
N1 N 0.29547(15) 0.74850(14) 0.76470(11) 0.0274(4) Uani 1 1 d . . . . .
N2 N 0.47779(15) 0.77787(14) 0.73911(11) 0.0260(4) Uani 1 1 d . . . . .
N3 N 0.18885(17) 0.55650(15) 0.72657(14) 0.0381(5) Uani 1 1 d . . . . .
N4 N 0.38275(15) 0.55323(14) 0.67348(11) 0.0270(4) Uani 1 1 d . . . . .
N5 N 0.41264(16) 0.61672(14) 0.82083(12) 0.0299(4) Uani 1 1 d . . . . .
N6 N 0.28117(15) 0.64671(14) 0.60858(12) 0.0312(4) Uani 1 1 d . . . . .
N7 N 0.46700(14) 0.86544(13) 0.76822(11) 0.0249(4) Uani 1 1 d . . . . .
N8 N 0.13159(16) 0.61028(15) 0.74852(13) 0.0337(4) Uani 1 1 d . . . . .
N9 N 0.45684(16) 0.54890(14) 0.80171(12) 0.0302(4) Uani 1 1 d . . . . .
N10 N 0.30036(16) 0.58051(14) 0.55610(12) 0.0299(4) Uani 1 1 d . . . . .
C1 C -0.1552(2) 1.2213(2) 0.98076(16) 0.0394(6) Uani 1 1 d . . . . .
H1 H -0.179597 1.271753 0.997199 0.047 Uiso 1 1 calc R U . . .
C2 C -0.22159(19) 1.11486(19) 0.97881(14) 0.0337(5) Uani 1 1 d . . . . .
C3 C -0.3205(2) 1.0813(2) 1.00204(15) 0.0367(5) Uani 1 1 d . . . . .
H3 H -0.347135 1.130217 1.017892 0.044 Uiso 1 1 calc R U . . .
C4 C -0.3804(2) 0.9779(2) 1.00230(15) 0.0376(5) Uani 1 1 d . . . . .
H4 H -0.446319 0.957046 1.019721 0.045 Uiso 1 1 calc R U . . .
C5 C -0.34501(19) 0.9045(2) 0.97738(15) 0.0357(5) Uani 1 1 d . . . . .
H5 H -0.386363 0.833874 0.978379 0.043 Uiso 1 1 calc R U . . .
C6 C -0.24895(18) 0.93393(18) 0.95086(14) 0.0306(5) Uani 1 1 d . . . . .
C7 C -0.18485(18) 1.03969(18) 0.95279(13) 0.0288(4) Uani 1 1 d . . . . .
C8 C -0.08472(18) 1.07127(17) 0.92847(13) 0.0290(4) Uani 1 1 d . . . . .
C9 C -0.01960(19) 1.17798(18) 0.93330(15) 0.0336(5) Uani 1 1 d . . . . .
C10 C -0.0587(2) 1.25185(19) 0.95979(17) 0.0390(6) Uani 1 1 d . . . . .
H10 H -0.015813 1.323444 0.962588 0.047 Uiso 1 1 calc R U . . .
C11 C -0.21327(19) 0.85929(18) 0.92020(14) 0.0325(5) Uani 1 1 d . . . . .
H11 H -0.256194 0.787793 0.917731 0.039 Uiso 1 1 calc R U . . .
C12 C -0.12026(19) 0.88851(18) 0.89489(14) 0.0315(5) Uani 1 1 d . . . . .
H12 H -0.100268 0.836785 0.873758 0.038 Uiso 1 1 calc R U . . .
C13 C -0.05038(18) 0.99556(17) 0.89890(13) 0.0289(4) Uani 1 1 d . . . . .
C14 C 0.05063(18) 1.02922(18) 0.87596(14) 0.0311(5) Uani 1 1 d . . . . .
C15 C 0.1140(2) 1.13563(19) 0.88359(16) 0.0370(5) Uani 1 1 d . . . . .
H15 H 0.182332 1.158312 0.869310 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0802(2) 1.20838(19) 0.91116(16) 0.0379(5) Uani 1 1 d . . . . .
H16 H 0.125147 1.279907 0.915207 0.045 Uiso 1 1 calc R U . . .
C17 C 0.08837(19) 0.95351(19) 0.84687(14) 0.0325(5) Uani 1 1 d . . . . .
H17 H 0.040557 0.882511 0.842086 0.039 Uiso 1 1 calc R U . . .
C18 C 0.18310(19) 0.97364(19) 0.82628(15) 0.0336(5) Uani 1 1 d . . . . .
H18 H 0.229742 1.043565 0.826760 0.040 Uiso 1 1 calc R U . . .
C19 C 0.21880(19) 0.89421(18) 0.80314(14) 0.0306(5) Uani 1 1 d . . . . .
C20 C 0.14805(18) 0.78751(18) 0.78822(15) 0.0319(5) Uani 1 1 d . . . . .
H20 H 0.073378 0.763849 0.791538 0.038 Uiso 1 1 calc R U . . .
C21 C 0.19013(18) 0.71875(17) 0.76876(14) 0.0294(4) Uani 1 1 d . . . . .
C22 C 0.36237(17) 0.85022(16) 0.77800(13) 0.0251(4) Uani 1 1 d . . . . .
C23 C 0.32823(18) 0.92561(17) 0.79659(13) 0.0286(4) Uani 1 1 d . . . . .
H23 H 0.377198 0.997060 0.804795 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0272(2) 0.5448(2) 0.74886(18) 0.0419(6) Uani 1 1 d . . . . .
H24 H -0.027813 0.563710 0.761788 0.050 Uiso 1 1 calc R U . . .
C25 C 0.0165(2) 0.4468(2) 0.7271(2) 0.0545(8) Uani 1 1 d . . . . .
H25 H -0.046889 0.383757 0.722374 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1180(2) 0.4574(2) 0.7132(2) 0.0553(8) Uani 1 1 d . . . . .
H26 H 0.133801 0.400988 0.696289 0.066 Uiso 1 1 calc R U . . .
C27 C 0.58283(17) 0.81142(18) 0.73722(13) 0.0284(4) Uani 1 1 d . . . . .
H27 H 0.615038 0.768041 0.719819 0.034 Uiso 1 1 calc R U . . .
C28 C 0.64041(18) 0.91969(18) 0.76438(14) 0.0309(5) Uani 1 1 d . . . . .
H28 H 0.716401 0.961986 0.768220 0.037 Uiso 1 1 calc R U . . .
C29 C 0.56536(17) 0.95218(17) 0.78422(13) 0.0277(4) Uani 1 1 d . . . . .
H29 H 0.579047 1.021531 0.805051 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7245(2) -0.0231(2) 0.45738(17) 0.0420(6) Uani 1 1 d . . . . .
H30 H 0.743568 -0.069135 0.426576 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7804(2) 0.0169(2) 0.54266(17) 0.0384(5) Uani 1 1 d . . . . .
C32 C 0.8626(2) -0.0097(2) 0.58249(19) 0.0503(7) Uani 1 1 d . . . . .
H32 H 0.883397 -0.054928 0.552430 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9138(2) 0.0285(3) 0.6646(2) 0.0539(7) Uani 1 1 d . . . . .
H33 H 0.968977 0.008869 0.690699 0.065 Uiso 1 1 calc R U . . .
C34 C 0.8859(2) 0.0952(2) 0.70957(18) 0.0444(6) Uani 1 1 d . . . . .
H34 H 0.922591 0.121491 0.766132 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8042(2) 0.12437(19) 0.67278(15) 0.0349(5) Uani 1 1 d . . . . .
C36 C 0.75064(19) 0.08508(18) 0.58819(15) 0.0317(5) Uani 1 1 d . . . . .
C37 C 0.66643(19) 0.11315(17) 0.54934(14) 0.0288(4) Uani 1 1 d . . . . .
C38 C 0.6137(2) 0.07217(17) 0.46469(14) 0.0311(5) Uani 1 1 d . . . . .
C39 C 0.6452(2) 0.00352(19) 0.42028(15) 0.0368(5) Uani 1 1 d . . . . .
H39 H 0.609651 -0.023752 0.363649 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7706(2) 0.19095(19) 0.71751(15) 0.0359(5) Uani 1 1 d . . . . .
H40 H 0.804710 0.216346 0.774450 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6912(2) 0.21880(18) 0.68060(14) 0.0339(5) Uani 1 1 d . . . . .
H41 H 0.672060 0.264110 0.712153 0.041 Uiso 1 1 calc R U . . .
C42 C 0.63546(19) 0.18105(17) 0.59463(14) 0.0293(4) Uani 1 1 d . . . . .
C43 C 0.5536(2) 0.20944(17) 0.55331(14) 0.0303(5) Uani 1 1 d . . . . .
C44 C 0.5020(2) 0.16592(18) 0.47009(14) 0.0335(5) Uani 1 1 d . . . . .
H44 H 0.445892 0.183445 0.442489 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5303(2) 0.09871(18) 0.42739(14) 0.0335(5) Uani 1 1 d . . . . .
H45 H 0.492381 0.069627 0.371239 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5240(2) 0.28427(18) 0.59577(15) 0.0328(5) Uani 1 1 d . . . . .
H46 H 0.543308 0.297267 0.653534 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4717(2) 0.33566(18) 0.55913(15) 0.0332(5) Uani 1 1 d . . . . .
H47 H 0.451851 0.321774 0.501333 0.040 Uiso 1 1 calc R U . . .
C48 C 0.44276(19) 0.41126(16) 0.60054(14) 0.0291(4) Uani 1 1 d . . . . .
C49 C 0.46996(19) 0.43962(17) 0.68557(14) 0.0307(5) Uani 1 1 d . . . . .
H49 H 0.509224 0.410555 0.719269 0.037 Uiso 1 1 calc R U . . .
C50 C 0.43808(18) 0.51074(17) 0.71869(14) 0.0282(4) Uani 1 1 d . . . . .
C51 C 0.35784(18) 0.52743(16) 0.59220(14) 0.0283(4) Uani 1 1 d . . . . .
C52 C 0.38548(19) 0.45669(17) 0.55262(14) 0.0301(5) Uani 1 1 d . . . . .
H52 H 0.366503 0.439160 0.494866 0.036 Uiso 1 1 calc R U . . .
C53 C 0.5115(2) 0.53240(19) 0.86998(15) 0.0374(5) Uani 1 1 d . . . . .
H53 H 0.548720 0.488822 0.872372 0.045 Uiso 1 1 calc R U . . .
C54 C 0.5032(2) 0.5903(2) 0.93483(16) 0.0403(6) Uani 1 1 d . . . . .
H54 H 0.533353 0.595245 0.990948 0.048 Uiso 1 1 calc R U . . .
C55 C 0.4407(2) 0.64073(18) 0.90124(15) 0.0359(5) Uani 1 1 d . . . . .
H55 H 0.421210 0.686207 0.932256 0.043 Uiso 1 1 calc R U . . .
C56 C 0.22045(19) 0.68202(19) 0.56115(16) 0.0371(5) Uani 1 1 d . . . . .
H56 H 0.194652 0.730086 0.580417 0.045 Uiso 1 1 calc R U . . .
C57 C 0.1994(2) 0.6390(2) 0.47888(17) 0.0403(6) Uani 1 1 d . . . . .
H57 H 0.157380 0.651603 0.433381 0.048 Uiso 1 1 calc R U . . .
C58 C 0.2514(2) 0.57537(19) 0.47714(15) 0.0365(5) Uani 1 1 d . . . . .
H58 H 0.253193 0.535307 0.430058 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15352(18) 0.23045(15) 0.60806(12) 0.0906(6) Uani 0.627(3) 1 d D . P .
.
Cl2 Cl 0.25080(13) 0.31221(11) 0.77753(11) 0.0737(5) Uani 0.627(3) 1 d D . P .
.
C59 C 0.2165(4) 0.2165(3) 0.6927(3) 0.0538(12) Uani 0.627(3) 1 d D . P . .
H59A H 0.286095 0.213304 0.686779 0.065 Uiso 0.627(3) 1 calc R U P . .
H59B H 0.168447 0.148883 0.702510 0.065 Uiso 0.627(3) 1 calc R U P . .
Cl3 Cl 0.76803(17) 0.49339(11) 1.00677(12) 0.1015(7) Uani 0.831(3) 1 d . . P A
1
Cl4 Cl 0.89756(11) 0.47376(10) 0.89982(7) 0.0697(4) Uani 0.831(3) 1 d . . P A 1
C60 C 0.7973(5) 0.5139(5) 0.9187(4) 0.0744(15) Uani 0.831(3) 1 d . . P A 1
H60A H 0.824641 0.588873 0.919449 0.089 Uiso 0.831(3) 1 calc R U P A 1
H60B H 0.727702 0.476192 0.873559 0.089 Uiso 0.831(3) 1 calc R U P A 1
Cl3A Cl 0.8216(6) 0.4909(6) 1.0527(5) 0.0769(18) Uani 0.169(3) 1 d D U P A 2
Cl4A Cl 0.8130(8) 0.5406(8) 0.8871(6) 0.099(2) Uani 0.169(3) 1 d D U P A 2
C60A C 0.817(2) 0.4578(18) 0.9492(11) 0.089(2) Uani 0.169(3) 1 d D U P A 2
H60C H 0.883347 0.445303 0.948376 0.106 Uiso 0.169(3) 1 calc R U P A 2
H60D H 0.750525 0.390704 0.924304 0.106 Uiso 0.169(3) 1 calc R U P A 2
Cl5 Cl 1.05728(12) 0.34432(12) 0.42907(13) 0.0727(6) Uani 0.601(3) 1 d . . P B
1
Cl6 Cl 0.9318(3) 0.1240(2) 0.40173(18) 0.0500(5) Uani 0.601(3) 1 d . . P B 1
C61 C 1.0523(4) 0.2233(4) 0.3941(5) 0.0545(14) Uani 0.601(3) 1 d . . P B 1
H61A H 1.053982 0.215873 0.336571 0.065 Uiso 0.601(3) 1 calc R U P B 1
H61B H 1.118583 0.218474 0.426589 0.065 Uiso 0.601(3) 1 calc R U P B 1
Cl5A Cl 1.0692(2) 0.3430(2) 0.5242(2) 0.1011(13) Uani 0.399(3) 1 d . . P B 2
Cl6A Cl 0.9521(6) 0.1541(5) 0.4048(5) 0.108(2) Uani 0.399(3) 1 d . . P B 2
C61A C 1.0718(11) 0.2679(11) 0.4399(8) 0.097(5) Uani 0.399(3) 1 d . . P B 2
H61C H 1.080239 0.307197 0.396287 0.116 Uiso 0.399(3) 1 calc R U P B 2
H61D H 1.137012 0.252243 0.454155 0.116 Uiso 0.399(3) 1 calc R U P B 2
Cl7 Cl 0.50023(6) 0.23491(5) 0.84005(4) 0.04318(15) Uani 1 1 d . . . . .
O1 O 0.4492(11) 0.2502(8) 0.8961(6) 0.119(3) Uani 0.636(17) 1 d . . P C 1
O1A O 0.4170(8) 0.2677(9) 0.8658(8) 0.064(3) Uani 0.364(17) 1 d . . P C 2
O2 O 0.4158(6) 0.1619(6) 0.7665(5) 0.070(2) Uani 0.636(17) 1 d . . P C 1
O2A O 0.464(2) 0.1591(10) 0.7774(11) 0.123(7) Uani 0.364(17) 1 d . U P C 2
O3 O 0.5672(6) 0.1840(4) 0.8685(6) 0.092(3) Uani 0.636(17) 1 d . . P C 1
O3A O 0.5556(11) 0.2210(15) 0.9149(9) 0.102(5) Uani 0.364(17) 1 d . . P C 2
O4 O 0.5684(2) 0.32701(15) 0.81953(14) 0.0561(5) Uani 1 1 d . . . . .
Cl8 Cl 0.75718(13) 0.62162(12) 0.72616(11) 0.0320(6) Uani 0.766(15) 1 d . . P D
1
O5 O 0.7005(4) 0.6352(5) 0.7848(4) 0.0454(11) Uani 0.766(15) 1 d . . P D 1
O6 O 0.7409(5) 0.5161(4) 0.7069(3) 0.0538(11) Uani 0.766(15) 1 d . . P D 1
O7 O 0.8749(4) 0.6864(4) 0.7595(4) 0.0512(11) Uani 0.766(15) 1 d . . P D 1
O8 O 0.7113(5) 0.6468(4) 0.6520(3) 0.0655(13) Uani 0.766(15) 1 d . . P D 1
Cl8A Cl 0.7641(8) 0.6458(17) 0.7101(13) 0.106(4) Uani 0.234(15) 1 d . U P D 2
O5A O 0.718(2) 0.638(3) 0.783(2) 0.100(5) Uani 0.234(15) 1 d . U P D 2
O6A O 0.743(2) 0.532(2) 0.6877(18) 0.106(5) Uani 0.234(15) 1 d . U P D 2
O7A O 0.883(2) 0.703(2) 0.7429(19) 0.105(5) Uani 0.234(15) 1 d . U P D 2
O8A O 0.721(2) 0.684(2) 0.6507(19) 0.110(5) Uani 0.234(15) 1 d . U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.8852(18) . ?
Fe1 N2 1.9740(19) . ?
Fe1 N3 1.975(2) . ?
Fe1 N4 1.8888(17) . ?
Fe1 N5 1.969(2) . ?
Fe1 N6 1.960(2) . ?
N1 C21 1.341(3) . ?
N1 C22 1.341(3) . ?
N2 N7 1.377(2) . ?
N2 C27 1.322(3) . ?
N3 N8 1.374(3) . ?
N3 C26 1.324(3) . ?
N4 C50 1.334(3) . ?
N4 C51 1.339(3) . ?
N5 N9 1.379(2) . ?
N5 C55 1.322(3) . ?
N6 N10 1.376(3) . ?
N6 C56 1.326(3) . ?
N7 C22 1.400(3) . ?
N7 C29 1.363(3) . ?
N8 C21 1.401(3) . ?
N8 C24 1.357(3) . ?
N9 C50 1.402(3) . ?
N9 C53 1.354(3) . ?
N10 C51 1.402(3) . ?
N10 C58 1.363(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.427(4) . ?
C1 C10 1.350(4) . ?
C2 C3 1.398(3) . ?
C2 C7 1.427(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C7 1.413(3) . ?
C6 C11 1.437(3) . ?
C7 C8 1.423(3) . ?
C8 C9 1.417(3) . ?
C8 C13 1.430(3) . ?
C9 C10 1.437(3) . ?
C9 C16 1.400(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.347(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.436(3) . ?
C13 C14 1.420(3) . ?
C14 C15 1.400(3) . ?
C14 C17 1.461(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.336(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.457(3) . ?
C19 C20 1.407(3) . ?
C19 C23 1.406(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(3) . ?
C22 C23 1.372(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.359(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.403(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.434(4) . ?
C30 C39 1.348(4) . ?
C31 C32 1.397(4) . ?
C31 C36 1.419(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(4) . ?
C35 C36 1.418(3) . ?
C35 C40 1.431(3) . ?
C36 C37 1.427(3) . ?
C37 C38 1.419(3) . ?
C37 C42 1.426(3) . ?
C38 C39 1.431(3) . ?
C38 C45 1.394(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.360(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.442(3) . ?
C42 C43 1.419(3) . ?
C43 C44 1.401(3) . ?
C43 C46 1.465(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.339(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.460(3) . ?
C48 C49 1.401(3) . ?
C48 C52 1.407(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(3) . ?
C51 C52 1.378(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.367(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.404(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.400(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.365(3) . ?
C58 H58 0.9500 . ?
Cl1 C59 1.607(5) . ?
Cl2 C59 1.730(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
Cl3 C60 1.675(6) . ?
Cl4 C60 1.752(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
Cl3A C60A 1.772(17) . ?
Cl4A C60A 1.702(17) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
Cl5 C61 1.747(6) . ?
Cl6 C61 1.734(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Cl5A C61A 1.723(13) . ?
Cl6A C61A 1.712(14) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
Cl7 O1 1.347(7) . ?
Cl7 O1A 1.514(10) . ?
Cl7 O2 1.466(7) . ?
Cl7 O2A 1.295(13) . ?
Cl7 O3 1.427(5) . ?
Cl7 O3A 1.430(10) . ?
Cl7 O4 1.416(2) . ?
Cl8 O5 1.433(6) . ?
Cl8 O6 1.433(5) . ?
Cl8 O7 1.436(5) . ?
Cl8 O8 1.452(4) . ?
Cl8A O5A 1.52(3) . ?
Cl8A O6A 1.53(3) . ?
Cl8A O7A 1.43(3) . ?
Cl8A O8A 1.35(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 80.18(7) . . ?
N1 Fe1 N3 80.01(8) . . ?
N1 Fe1 N4 175.32(8) . . ?
N1 Fe1 N5 104.37(8) . . ?
N1 Fe1 N6 95.17(8) . . ?
N2 Fe1 N3 160.07(8) . . ?
N4 Fe1 N2 98.97(7) . . ?
N4 Fe1 N3 100.95(8) . . ?
N4 Fe1 N5 80.20(8) . . ?
N4 Fe1 N6 80.28(8) . . ?
N5 Fe1 N2 90.08(8) . . ?
N5 Fe1 N3 92.74(9) . . ?
N6 Fe1 N2 93.75(8) . . ?
N6 Fe1 N3 90.15(9) . . ?
N6 Fe1 N5 160.46(7) . . ?
C21 N1 Fe1 120.14(15) . . ?
C22 N1 Fe1 120.22(14) . . ?
C22 N1 C21 118.79(18) . . ?
N7 N2 Fe1 112.19(13) . . ?
C27 N2 Fe1 142.24(15) . . ?
C27 N2 N7 105.33(17) . . ?
N8 N3 Fe1 112.35(14) . . ?
C26 N3 Fe1 142.71(18) . . ?
C26 N3 N8 104.9(2) . . ?
C50 N4 Fe1 120.50(15) . . ?
C50 N4 C51 119.45(18) . . ?
C51 N4 Fe1 120.04(15) . . ?
N9 N5 Fe1 112.20(14) . . ?
C55 N5 Fe1 142.50(16) . . ?
C55 N5 N9 105.16(19) . . ?
N10 N6 Fe1 112.84(14) . . ?
C56 N6 Fe1 141.76(17) . . ?
C56 N6 N10 105.2(2) . . ?
N2 N7 C22 116.59(17) . . ?
C29 N7 N2 111.04(17) . . ?
C29 N7 C22 132.34(18) . . ?
N3 N8 C21 116.45(18) . . ?
C24 N8 N3 111.25(19) . . ?
C24 N8 C21 132.2(2) . . ?
N5 N9 C50 116.63(18) . . ?
C53 N9 N5 110.91(18) . . ?
C53 N9 C50 132.45(19) . . ?
N6 N10 C51 116.17(19) . . ?
C58 N10 N6 110.99(19) . . ?
C58 N10 C51 132.7(2) . . ?
C2 C1 H1 119.3 . . ?
C10 C1 H1 119.3 . . ?
C10 C1 C2 121.5(2) . . ?
C1 C2 C7 118.6(2) . . ?
C3 C2 C1 122.7(2) . . ?
C3 C2 C7 118.6(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 C11 121.8(2) . . ?
C7 C6 C11 118.4(2) . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 C8 120.40(19) . . ?
C8 C7 C2 120.0(2) . . ?
C7 C8 C13 120.1(2) . . ?
C9 C8 C7 119.65(19) . . ?
C9 C8 C13 120.2(2) . . ?
C8 C9 C10 119.0(2) . . ?
C16 C9 C8 119.1(2) . . ?
C16 C9 C10 121.9(2) . . ?
C1 C10 C9 121.1(2) . . ?
C1 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C6 C11 H11 119.3 . . ?
C12 C11 C6 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 117.7(2) . . ?
C14 C13 C8 119.0(2) . . ?
C14 C13 C12 123.31(19) . . ?
C13 C14 C17 120.0(2) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 C17 121.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C9 C16 H16 119.7 . . ?
C15 C16 C9 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C14 C17 H17 116.6 . . ?
C18 C17 C14 126.8(2) . . ?
C18 C17 H17 116.6 . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.6(2) . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 122.3(2) . . ?
C23 C19 C18 118.7(2) . . ?
C23 C19 C20 119.04(19) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 H20 121.0 . . ?
N1 C21 N8 110.50(18) . . ?
N1 C21 C20 123.1(2) . . ?
C20 C21 N8 126.3(2) . . ?
N1 C22 N7 110.29(17) . . ?
N1 C22 C23 122.86(19) . . ?
C23 C22 N7 126.8(2) . . ?
C19 C23 H23 120.9 . . ?
C22 C23 C19 118.2(2) . . ?
C22 C23 H23 120.9 . . ?
N8 C24 H24 126.6 . . ?
N8 C24 C25 106.7(2) . . ?
C25 C24 H24 126.6 . . ?
C24 C25 H25 126.9 . . ?
C24 C25 C26 106.1(2) . . ?
C26 C25 H25 126.9 . . ?
N3 C26 C25 111.0(2) . . ?
N3 C26 H26 124.5 . . ?
C25 C26 H26 124.5 . . ?
N2 C27 H27 124.6 . . ?
N2 C27 C28 110.90(19) . . ?
C28 C27 H27 124.6 . . ?
C27 C28 H28 126.9 . . ?
C29 C28 C27 106.29(19) . . ?
C29 C28 H28 126.9 . . ?
N7 C29 C28 106.44(19) . . ?
N7 C29 H29 126.8 . . ?
C28 C29 H29 126.8 . . ?
C31 C30 H30 119.5 . . ?
C39 C30 H30 119.5 . . ?
C39 C30 C31 121.0(2) . . ?
C32 C31 C30 122.0(2) . . ?
C32 C31 C36 119.0(2) . . ?
C36 C31 C30 119.0(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 119.0(2) . . ?
C34 C35 C40 122.5(2) . . ?
C36 C35 C40 118.5(2) . . ?
C31 C36 C37 120.3(2) . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 C37 120.0(2) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 C42 120.5(2) . . ?
C42 C37 C36 120.7(2) . . ?
C37 C38 C39 119.8(2) . . ?
C45 C38 C37 118.5(2) . . ?
C45 C38 C39 121.7(2) . . ?
C30 C39 C38 121.2(2) . . ?
C30 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C35 C40 H40 119.1 . . ?
C41 C40 C35 121.7(2) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(2) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 117.6(2) . . ?
C43 C42 C37 119.0(2) . . ?
C43 C42 C41 123.4(2) . . ?
C42 C43 C46 121.2(2) . . ?
C44 C43 C42 118.9(2) . . ?
C44 C43 C46 119.9(2) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.8(2) . . ?
C45 C44 H44 119.1 . . ?
C38 C45 H45 119.3 . . ?
C44 C45 C38 121.3(2) . . ?
C44 C45 H45 119.3 . . ?
C43 C46 H46 117.6 . . ?
C47 C46 C43 124.8(2) . . ?
C47 C46 H46 117.6 . . ?
C46 C47 H47 117.3 . . ?
C46 C47 C48 125.5(2) . . ?
C48 C47 H47 117.3 . . ?
C49 C48 C47 122.4(2) . . ?
C49 C48 C52 119.4(2) . . ?
C52 C48 C47 118.2(2) . . ?
C48 C49 H49 121.0 . . ?
C50 C49 C48 117.9(2) . . ?
C50 C49 H49 121.0 . . ?
N4 C50 N9 110.37(18) . . ?
N4 C50 C49 122.9(2) . . ?
C49 C50 N9 126.8(2) . . ?
N4 C51 N10 110.66(18) . . ?
N4 C51 C52 122.5(2) . . ?
C52 C51 N10 126.8(2) . . ?
C48 C52 H52 121.1 . . ?
C51 C52 C48 117.8(2) . . ?
C51 C52 H52 121.1 . . ?
N9 C53 H53 126.4 . . ?
N9 C53 C54 107.1(2) . . ?
C54 C53 H53 126.4 . . ?
C53 C54 H54 127.2 . . ?
C53 C54 C55 105.7(2) . . ?
C55 C54 H54 127.2 . . ?
N5 C55 C54 111.1(2) . . ?
N5 C55 H55 124.4 . . ?
C54 C55 H55 124.4 . . ?
N6 C56 H56 124.5 . . ?
N6 C56 C57 111.0(2) . . ?
C57 C56 H56 124.5 . . ?
C56 C57 H57 126.9 . . ?
C58 C57 C56 106.2(2) . . ?
C58 C57 H57 126.9 . . ?
N10 C58 C57 106.6(2) . . ?
N10 C58 H58 126.7 . . ?
C57 C58 H58 126.7 . . ?
Cl1 C59 Cl2 115.9(3) . . ?
Cl1 C59 H59A 108.3 . . ?
Cl1 C59 H59B 108.3 . . ?
Cl2 C59 H59A 108.3 . . ?
Cl2 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
Cl3 C60 Cl4 113.4(4) . . ?
Cl3 C60 H60A 108.9 . . ?
Cl3 C60 H60B 108.9 . . ?
Cl4 C60 H60A 108.9 . . ?
Cl4 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
Cl3A C60A H60C 107.3 . . ?
Cl3A C60A H60D 107.3 . . ?
Cl4A C60A Cl3A 120.1(14) . . ?
Cl4A C60A H60C 107.3 . . ?
Cl4A C60A H60D 107.3 . . ?
H60C C60A H60D 106.9 . . ?
Cl5 C61 H61A 109.5 . . ?
Cl5 C61 H61B 109.5 . . ?
Cl6 C61 Cl5 110.7(3) . . ?
Cl6 C61 H61A 109.5 . . ?
Cl6 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
Cl5A C61A H61C 109.3 . . ?
Cl5A C61A H61D 109.3 . . ?
Cl6A C61A Cl5A 111.4(7) . . ?
Cl6A C61A H61C 109.3 . . ?
Cl6A C61A H61D 109.3 . . ?
H61C C61A H61D 108.0 . . ?
O1 Cl7 O2 109.3(6) . . ?
O1 Cl7 O3 109.7(5) . . ?
O1 Cl7 O4 114.2(4) . . ?
O2A Cl7 O1A 118.4(12) . . ?
O2A Cl7 O3A 116.1(10) . . ?
O2A Cl7 O4 108.0(6) . . ?
O3 Cl7 O2 104.9(4) . . ?
O3A Cl7 O1A 101.5(5) . . ?
O4 Cl7 O1A 100.0(5) . . ?
O4 Cl7 O2 109.8(4) . . ?
O4 Cl7 O3 108.6(4) . . ?
O4 Cl7 O3A 111.7(7) . . ?
O5 Cl8 O6 111.0(3) . . ?
O5 Cl8 O7 109.2(3) . . ?
O5 Cl8 O8 108.6(3) . . ?
O6 Cl8 O7 108.0(3) . . ?
O6 Cl8 O8 108.2(3) . . ?
O7 Cl8 O8 111.9(3) . . ?
O5A Cl8A O6A 97(2) . . ?
O7A Cl8A O5A 105.4(18) . . ?
O7A Cl8A O6A 105.3(17) . . ?
O8A Cl8A O5A 118(2) . . ?
O8A Cl8A O6A 116.6(15) . . ?
O8A Cl8A O7A 112.8(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 O3A 0.95 2.75 3.390(11) 125.7 1_465 yes
C4 H4 O3A 0.95 2.89 3.582(11) 130.2 2_567 yes
C5 H5 O1 0.95 2.72 3.408(9) 129.4 2_567 yes
C11 H11 O5 0.95 2.77 3.367(7) 121.7 1_455 yes
C12 H12 O7 0.95 2.61 3.484(6) 152.4 1_455 yes
C12 H12 O7A 0.95 2.70 3.54(3) 147.9 1_455 yes
C15 H15 Cl2 0.95 2.84 3.461(3) 124.1 1_565 yes
C17 H17 O7A 0.95 2.69 3.52(3) 146.8 1_455 yes
C20 H20 O7 0.95 2.38 3.302(5) 163.7 1_455 yes
C20 H20 O7A 0.95 2.30 3.20(3) 156.2 1_455 yes
C23 H23 O2 0.95 2.42 3.272(8) 148.9 1_565 yes
C23 H23 O2A 0.95 2.31 3.222(14) 160.0 1_565 yes
C24 H24 O7 0.95 2.60 3.455(6) 150.5 1_455 yes
C24 H24 O7A 0.95 2.75 3.55(3) 142.9 1_455 yes
C26 H26 Cl2 0.95 2.69 3.404(4) 132.4 . yes
C27 H27 O5 0.95 2.83 3.585(6) 137.5 . yes
C27 H27 O8A 0.95 2.60 3.53(2) 165.6 . yes
C29 H29 O3 0.95 2.55 3.473(8) 165.1 1_565 yes
C39 H39 O2 0.95 2.68 3.501(8) 144.5 2_656 yes
C39 H39 O2A 0.95 2.65 3.544(15) 156.3 2_656 yes
C45 H45 N7 0.95 2.76 3.472(3) 132.5 2_666 yes
C49 H49 O4 0.95 2.40 3.325(3) 165.0 . yes
C52 H52 O8 0.95 2.48 3.415(6) 166.7 2_666 yes
C52 H52 O8A 0.95 2.62 3.52(3) 156.6 2_666 yes
C53 H53 O4 0.95 2.54 3.409(3) 152.4 . yes
C54 H54 O1 0.95 2.68 3.265(9) 120.4 2_667 yes
C54 H54 O1A 0.95 2.75 3.493(12) 135.8 2_667 yes
C55 H55 O3A 0.95 2.71 3.521(19) 144.3 2_667 yes
C58 H58 O6 0.95 2.42 3.328(6) 160.7 2_666 yes
C58 H58 O6A 0.95 2.17 3.11(3) 169.3 2_666 yes
C59 H59A O2 0.99 2.41 3.173(8) 133.4 . yes
C60 H60B O4 0.99 2.27 3.143(6) 146.4 . yes
C60A H60D O4 0.99 2.48 3.28(3) 137.2 . yes
C61 H61A O7 0.99 2.40 3.245(8) 142.5 2_766 yes
C61A H61C O7A 0.99 2.55 3.37(4) 140.5 2_766 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C21 N8 7.1(3) . . . . ?
Fe1 N1 C21 C20 -171.39(19) . . . . ?
Fe1 N1 C22 N7 -8.4(2) . . . . ?
Fe1 N1 C22 C23 170.22(17) . . . . ?
Fe1 N2 N7 C22 -2.7(2) . . . . ?
Fe1 N2 N7 C29 175.56(14) . . . . ?
Fe1 N2 C27 C28 -173.74(19) . . . . ?
Fe1 N3 N8 C21 -3.3(3) . . . . ?
Fe1 N3 N8 C24 178.85(18) . . . . ?
Fe1 N3 C26 C25 -178.5(3) . . . . ?
Fe1 N4 C50 N9 -0.4(2) . . . . ?
Fe1 N4 C50 C49 179.36(17) . . . . ?
Fe1 N4 C51 N10 -0.1(2) . . . . ?
Fe1 N4 C51 C52 -179.16(17) . . . . ?
Fe1 N5 N9 C50 -3.6(2) . . . . ?
Fe1 N5 N9 C53 176.48(16) . . . . ?
Fe1 N5 C55 C54 -174.6(2) . . . . ?
Fe1 N6 N10 C51 -0.2(2) . . . . ?
Fe1 N6 N10 C58 175.82(15) . . . . ?
Fe1 N6 C56 C57 -173.5(2) . . . . ?
N1 C22 C23 C19 1.1(3) . . . . ?
N2 Fe1 N1 C21 174.99(19) . . . . ?
N2 Fe1 N1 C22 5.70(17) . . . . ?
N2 Fe1 N4 C50 87.35(17) . . . . ?
N2 Fe1 N4 C51 -92.33(17) . . . . ?
N2 N7 C22 N1 6.9(3) . . . . ?
N2 N7 C22 C23 -171.7(2) . . . . ?
N2 N7 C29 C28 0.5(2) . . . . ?
N2 C27 C28 C29 0.6(3) . . . . ?
N3 Fe1 N1 C21 -7.18(18) . . . . ?
N3 Fe1 N1 C22 -176.47(19) . . . . ?
N3 Fe1 N4 C50 -92.09(18) . . . . ?
N3 Fe1 N4 C51 88.23(18) . . . . ?
N3 N8 C21 N1 -2.0(3) . . . . ?
N3 N8 C21 C20 176.4(2) . . . . ?
N3 N8 C24 C25 0.3(3) . . . . ?
N4 C51 C52 C48 -0.5(3) . . . . ?
N5 Fe1 N1 C21 -97.47(18) . . . . ?
N5 Fe1 N1 C22 93.24(18) . . . . ?
N5 Fe1 N4 C50 -1.17(16) . . . . ?
N5 Fe1 N4 C51 179.15(18) . . . . ?
N5 N9 C50 N4 2.6(3) . . . . ?
N5 N9 C50 C49 -177.1(2) . . . . ?
N5 N9 C53 C54 0.0(3) . . . . ?
N6 Fe1 N1 C21 82.06(18) . . . . ?
N6 Fe1 N1 C22 -87.23(17) . . . . ?
N6 Fe1 N4 C50 179.65(18) . . . . ?
N6 Fe1 N4 C51 -0.03(16) . . . . ?
N6 N10 C51 N4 0.1(3) . . . . ?
N6 N10 C51 C52 179.2(2) . . . . ?
N6 N10 C58 C57 -0.3(3) . . . . ?
N6 C56 C57 C58 -0.6(3) . . . . ?
N7 N2 C27 C28 -0.3(2) . . . . ?
N7 C22 C23 C19 179.5(2) . . . . ?
N8 N3 C26 C25 -0.7(4) . . . . ?
N8 C24 C25 C26 -0.7(4) . . . . ?
N9 N5 C55 C54 0.4(3) . . . . ?
N9 C53 C54 C55 0.3(3) . . . . ?
N10 N6 C56 C57 0.5(3) . . . . ?
N10 C51 C52 C48 -179.4(2) . . . . ?
C1 C2 C3 C4 -177.5(2) . . . . ?
C1 C2 C7 C6 179.6(2) . . . . ?
C1 C2 C7 C8 -0.8(3) . . . . ?
C2 C1 C10 C9 1.0(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C2 C7 C8 C9 2.5(3) . . . . ?
C2 C7 C8 C13 -177.2(2) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
C3 C2 C7 C8 179.8(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 2.8(3) . . . . ?
C4 C5 C6 C11 -176.4(2) . . . . ?
C5 C6 C7 C2 -2.5(3) . . . . ?
C5 C6 C7 C8 177.9(2) . . . . ?
C5 C6 C11 C12 -179.9(2) . . . . ?
C6 C7 C8 C9 -178.0(2) . . . . ?
C6 C7 C8 C13 2.4(3) . . . . ?
C6 C11 C12 C13 1.5(4) . . . . ?
C7 C2 C3 C4 1.9(4) . . . . ?
C7 C6 C11 C12 1.0(3) . . . . ?
C7 C8 C9 C10 -2.4(3) . . . . ?
C7 C8 C9 C16 178.4(2) . . . . ?
C7 C8 C13 C12 0.1(3) . . . . ?
C7 C8 C13 C14 -179.2(2) . . . . ?
C8 C9 C10 C1 0.7(4) . . . . ?
C8 C9 C16 C15 1.2(4) . . . . ?
C8 C13 C14 C15 0.5(3) . . . . ?
C8 C13 C14 C17 179.0(2) . . . . ?
C9 C8 C13 C12 -179.6(2) . . . . ?
C9 C8 C13 C14 1.1(3) . . . . ?
C10 C1 C2 C3 178.4(2) . . . . ?
C10 C1 C2 C7 -1.0(4) . . . . ?
C10 C9 C16 C15 -178.0(2) . . . . ?
C11 C6 C7 C2 176.6(2) . . . . ?
C11 C6 C7 C8 -2.9(3) . . . . ?
C11 C12 C13 C8 -2.0(3) . . . . ?
C11 C12 C13 C14 177.2(2) . . . . ?
C12 C13 C14 C15 -178.8(2) . . . . ?
C12 C13 C14 C17 -0.3(3) . . . . ?
C13 C8 C9 C10 177.2(2) . . . . ?
C13 C8 C9 C16 -2.0(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C13 C14 C17 C18 -177.2(2) . . . . ?
C14 C15 C16 C9 0.4(4) . . . . ?
C14 C17 C18 C19 175.5(2) . . . . ?
C15 C14 C17 C18 1.3(4) . . . . ?
C16 C9 C10 C1 179.9(3) . . . . ?
C17 C14 C15 C16 -179.8(2) . . . . ?
C17 C18 C19 C20 10.2(4) . . . . ?
C17 C18 C19 C23 -168.9(2) . . . . ?
C18 C19 C20 C21 -178.4(2) . . . . ?
C18 C19 C23 C22 177.4(2) . . . . ?
C19 C20 C21 N1 1.2(4) . . . . ?
C19 C20 C21 N8 -177.1(2) . . . . ?
C20 C19 C23 C22 -1.8(3) . . . . ?
C21 N1 C22 N7 -177.85(19) . . . . ?
C21 N1 C22 C23 0.8(3) . . . . ?
C21 N8 C24 C25 -177.1(3) . . . . ?
C22 N1 C21 N8 176.53(19) . . . . ?
C22 N1 C21 C20 -1.9(3) . . . . ?
C22 N7 C29 C28 178.4(2) . . . . ?
C23 C19 C20 C21 0.7(3) . . . . ?
C24 N8 C21 N1 175.2(3) . . . . ?
C24 N8 C21 C20 -6.3(4) . . . . ?
C24 C25 C26 N3 0.9(4) . . . . ?
C26 N3 N8 C21 178.1(2) . . . . ?
C26 N3 N8 C24 0.3(3) . . . . ?
C27 N2 N7 C22 -178.44(18) . . . . ?
C27 N2 N7 C29 -0.1(2) . . . . ?
C27 C28 C29 N7 -0.6(2) . . . . ?
C29 N7 C22 N1 -171.0(2) . . . . ?
C29 N7 C22 C23 10.4(4) . . . . ?
C30 C31 C32 C33 -179.0(3) . . . . ?
C30 C31 C36 C35 179.2(2) . . . . ?
C30 C31 C36 C37 -0.1(4) . . . . ?
C31 C30 C39 C38 -0.3(4) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C31 C36 C37 C38 -0.3(3) . . . . ?
C31 C36 C37 C42 179.6(2) . . . . ?
C32 C31 C36 C35 -0.2(4) . . . . ?
C32 C31 C36 C37 -179.6(2) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C33 C34 C35 C40 178.3(3) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C34 C35 C36 C37 179.6(2) . . . . ?
C34 C35 C40 C41 179.8(2) . . . . ?
C35 C36 C37 C38 -179.6(2) . . . . ?
C35 C36 C37 C42 0.3(3) . . . . ?
C35 C40 C41 C42 1.1(4) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
C36 C35 C40 C41 -1.5(4) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C36 C37 C38 C45 179.1(2) . . . . ?
C36 C37 C42 C41 -0.7(3) . . . . ?
C36 C37 C42 C43 178.2(2) . . . . ?
C37 C38 C39 C30 -0.1(4) . . . . ?
C37 C38 C45 C44 2.5(4) . . . . ?
C37 C42 C43 C44 3.0(3) . . . . ?
C37 C42 C43 C46 -175.9(2) . . . . ?
C38 C37 C42 C41 179.2(2) . . . . ?
C38 C37 C42 C43 -1.9(3) . . . . ?
C39 C30 C31 C32 179.9(3) . . . . ?
C39 C30 C31 C36 0.4(4) . . . . ?
C39 C38 C45 C44 -178.9(2) . . . . ?
C40 C35 C36 C31 -178.5(2) . . . . ?
C40 C35 C36 C37 0.8(3) . . . . ?
C40 C41 C42 C37 0.0(3) . . . . ?
C40 C41 C42 C43 -178.8(2) . . . . ?
C41 C42 C43 C44 -178.1(2) . . . . ?
C41 C42 C43 C46 2.9(4) . . . . ?
C42 C37 C38 C39 -179.5(2) . . . . ?
C42 C37 C38 C45 -0.8(3) . . . . ?
C42 C43 C44 C45 -1.5(4) . . . . ?
C42 C43 C46 C47 161.5(2) . . . . ?
C43 C44 C45 C38 -1.3(4) . . . . ?
C43 C46 C47 C48 -179.3(2) . . . . ?
C44 C43 C46 C47 -17.5(4) . . . . ?
C45 C38 C39 C30 -178.7(3) . . . . ?
C46 C43 C44 C45 177.5(2) . . . . ?
C46 C47 C48 C49 1.4(4) . . . . ?
C46 C47 C48 C52 -178.6(2) . . . . ?
C47 C48 C49 C50 -179.4(2) . . . . ?
C47 C48 C52 C51 179.6(2) . . . . ?
C48 C49 C50 N4 0.1(3) . . . . ?
C48 C49 C50 N9 179.8(2) . . . . ?
C49 C48 C52 C51 -0.4(3) . . . . ?
C50 N4 C51 N10 -179.74(18) . . . . ?
C50 N4 C51 C52 1.2(3) . . . . ?
C50 N9 C53 C54 -180.0(2) . . . . ?
C51 N4 C50 N9 179.26(18) . . . . ?
C51 N4 C50 C49 -1.0(3) . . . . ?
C51 N10 C58 C57 174.8(2) . . . . ?
C52 C48 C49 C50 0.6(3) . . . . ?
C53 N9 C50 N4 -177.4(2) . . . . ?
C53 N9 C50 C49 2.8(4) . . . . ?
C53 C54 C55 N5 -0.4(3) . . . . ?
C55 N5 N9 C50 179.73(19) . . . . ?
C55 N5 N9 C53 -0.2(3) . . . . ?
C56 N6 N10 C51 -176.10(19) . . . . ?
C56 N6 N10 C58 -0.1(3) . . . . ?
C56 C57 C58 N10 0.5(3) . . . . ?
C58 N10 C51 N4 -174.8(2) . . . . ?
C58 N10 C51 C52 4.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
