# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ddb-cat1_reduced_tw
_database_code_depnum_ccdc_archive 'CCDC 2491428'
loop_
_audit_author_name
_audit_author_address
'Sayam Sen Gupta'
;IISER Kolkata
India
;
_audit_update_record             
;
2025-09-25 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_ddb-cat1_reduced_tw 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: RESPONSE: BASF/TWIN refinement has already been done. The Flack parameter (0.013(4)) is within the acceptable range, indicating a correctly resolved absolute structure. Further BASF/TWIN refinement is unnecessary.
;
# Added during the CSD deposition process: Thursday 25 September 2025 10:49 AM
# end Validation Reply Form

_audit_creation_date             2025-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 Cl Fe N5 O4, 2(C8 H20 N)'
_chemical_formula_sum            'C43 H63 Cl Fe N7 O4'
_chemical_formula_weight         833.30
_chemical_absolute_configuration SS
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.0318(2)
_cell_length_b                   13.1643(4)
_cell_length_c                   17.9475(3)
_cell_angle_alpha                88.547(2)
_cell_angle_beta                 81.094(2)
_cell_angle_gamma                88.722(2)
_cell_volume                     2107.14(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21038
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      68.0070
_cell_measurement_theta_min      2.4720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11101
_diffrn_reflns_point_group_measured_fraction_full 0.744
_diffrn_reflns_point_group_measured_fraction_max 0.744
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_detector_type HyPix3000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.492
_reflns_Friedel_fraction_full    0.490
_reflns_Friedel_fraction_max     0.490
_reflns_number_gt                10320
_reflns_number_total             11101
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.013(4)
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         11101
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.054
_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)+(0.1078P)²+3.7369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.557(4)
 0.443(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C108(H10A,H10B), C110(H11A,H11B), C90(H90A,H90B), C85(H85A,H85B), C94(H94A,
 H94B), C88(H88A,H88B), C92(H92A,H92B), C101(H10K,H10L), C83(H83A,H83B),
 C112(H11F,H11G), C79(H79A,H79B), C106(H10F,H10G), C99(H99A,H99B), C81(H81A,
 H81B), C103(H10P,H10Q), C97(H97A,H97B)
3.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C35(H35), C53(H53), C25(H25), C34(H34), C22(H22), C31(H31),
 C74(H74), C59(H59), C32(H32), C63(H63), C51(H51), C50(H50), C46(H46), C72(H72),
  C24(H24), C45(H45), C73(H73), C33(H33), C23(H23), C60(H60), C48(H48),
 C44(H44), C71(H71), C62(H62), C61(H61), C43(H43), C70(H70)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C111(H11C,H11D,
 H11E), C109(H10C,H10D,H10E), C65(H65A,H65B,H65C), C89(H89A,H89B,H89C),
 C95(H95A,H95B,H95C), C91(H91A,H91B,H91C), C102(H10M,H10N,H10O), C86(H86A,H86B,
 H86C), C57(H57A,H57B,H57C), C93(H93A,H93B,H93C), C82(H82A,H82B,H82C),
 C107(H10H,H10I,H10J), C100(H10R,H10S,H10T), C98(H98A,H98B,H98C), C113(H11H,
 H11I,H11J), C80(H80A,H80B,H80C), C68(H68A,H68B,H68C), C84(H84A,H84B,H84C),
 C104(H10U,H10V,H10W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23709(13) 0.16292(9) 0.71659(7) 0.0125(3) Uani 1 1 d . . . . .
Fe2 Fe 0.76055(13) 0.64485(9) 0.28174(7) 0.0127(3) Uani 1 1 d . . . . .
Cl77 Cl 1.0231(2) 0.65868(16) 0.27673(11) 0.0181(4) Uani 1 1 d . . . . .
Cl76 Cl -0.0263(2) 0.18296(16) 0.72008(12) 0.0185(5) Uani 1 1 d . . . . .
O15 O 0.2645(7) 0.3338(4) 0.8980(4) 0.0174(14) Uani 1 1 d . . . . .
O19 O 0.7283(7) 0.8264(4) 0.0997(4) 0.0182(14) Uani 1 1 d . . . . .
O18 O 0.6461(8) 0.9053(4) 0.3841(3) 0.0199(14) Uani 1 1 d . . . . .
O20 O 0.7346(7) 0.4851(5) 0.0943(3) 0.0187(14) Uani 1 1 d . . . . .
O16 O 0.2656(8) -0.0092(5) 0.9041(4) 0.0206(14) Uani 1 1 d . . . . .
O17 O 0.6730(8) 0.3721(5) 0.3760(4) 0.0220(15) Uani 1 1 d . . . . .
O14 O 0.3345(8) 0.4284(4) 0.6138(4) 0.0207(14) Uani 1 1 d . . . . .
N12 N 0.7608(9) 0.6538(5) 0.1073(4) 0.0149(16) Uani 1 1 d . . . . .
N6 N 0.2664(9) 0.0573(5) 0.7843(4) 0.0151(16) Uani 1 1 d . . . . .
N105 N 0.7011(8) 0.2206(5) 0.9679(4) 0.0142(14) Uani 1 1 d . . . . .
N5 N 0.2732(8) 0.2673(5) 0.7811(4) 0.0126(15) Uani 1 1 d . . . . .
N4 N 0.3036(8) 0.2562(6) 0.6387(4) 0.0151(15) Uani 1 1 d . . . . .
N78 N 0.1420(9) 0.6470(6) 0.5052(4) 0.0170(16) Uani 1 1 d . . . . .
N87 N 0.2970(8) 0.7178(5) 0.0304(4) 0.0157(15) Uani 1 1 d . . . . .
N96 N 0.8697(9) 1.1408(6) 0.4918(4) 0.0180(16) Uani 1 1 d . . . . .
N9 N 0.6876(9) 0.7342(5) 0.3597(4) 0.0158(16) Uani 1 1 d . . . . .
C30 C 0.4348(11) 0.4201(6) 0.7588(5) 0.0134(18) Uani 1 1 d . . . . .
N7 N 0.2374(8) 0.1627(5) 0.8916(4) 0.0129(15) Uani 1 1 d . . . . .
C26 C 0.3322(10) 0.2145(6) 0.5658(5) 0.0134(18) Uani 1 1 d . . . . .
C64 C 0.7341(10) 0.7500(6) 0.1414(5) 0.0134(18) Uani 1 1 d . . . . .
O13 O 0.3258(8) -0.1069(5) 0.6234(4) 0.0252(15) Uani 1 1 d . . . . .
C52 C 0.6026(11) 0.6791(7) 0.5680(5) 0.020(2) Uani 1 1 d . . . . .
H52 H 0.579368 0.711940 0.615040 0.024 Uiso 1 1 calc R U . . .
N11 N 0.7335(9) 0.5429(5) 0.2134(4) 0.0135(15) Uani 1 1 d . . . . .
N8 N 0.7088(9) 0.5443(6) 0.3564(4) 0.0150(15) Uani 1 1 d . . . . .
C36 C 0.2583(9) 0.2609(6) 0.8573(5) 0.0127(18) Uani 1 1 d . . . . .
C55 C 0.6712(10) 0.8336(6) 0.3408(5) 0.0149(18) Uani 1 1 d . . . . .
C108 C 0.8209(10) 0.2845(7) 0.9958(5) 0.0173(18) Uani 1 1 d . . . . .
H10A H 0.778990 0.310710 1.046020 0.021 Uiso 1 1 calc R U . . .
H10B H 0.907305 0.239379 1.002316 0.021 Uiso 1 1 calc R U . . .
C27 C 0.3141(10) 0.3533(6) 0.6569(5) 0.0126(17) Uani 1 1 d . . . . .
C37 C 0.2082(11) 0.1587(7) 0.9743(5) 0.019(2) Uani 1 1 d . . . . .
H37A H 0.298633 0.134347 0.993624 0.028 Uiso 1 1 calc R U . . .
H37B H 0.125942 0.112178 0.991260 0.028 Uiso 1 1 calc R U . . .
H37C H 0.180582 0.226759 0.993188 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3308(10) 0.1076(7) 0.5678(5) 0.0162(19) Uani 1 1 d . . . . .
C35 C 0.5685(10) 0.3633(6) 0.7530(4) 0.0158(17) Uani 1 1 d . . . . .
H35 H 0.567174 0.292390 0.744614 0.019 Uiso 1 1 calc R U . . .
C41 C 0.1680(11) -0.1184(7) 0.7804(5) 0.0177(19) Uani 1 1 d . . . . .
C29 C 0.1494(11) 0.4351(7) 0.7635(5) 0.0185(19) Uani 1 1 d . . . . .
H29A H 0.062020 0.395985 0.756104 0.028 Uiso 1 1 calc R U . . .
H29B H 0.156080 0.495923 0.730594 0.028 Uiso 1 1 calc R U . . .
H29C H 0.139168 0.455341 0.816245 0.028 Uiso 1 1 calc R U . . .
C53 C 0.6276(10) 0.7369(7) 0.5011(5) 0.0166(19) Uani 1 1 d . . . . .
H53 H 0.619844 0.808963 0.502529 0.020 Uiso 1 1 calc R U . . .
C56 C 0.6922(10) 0.8523(6) 0.2528(5) 0.0122(17) Uani 1 1 d . . . . .
N3 N 0.2962(9) 0.0660(5) 0.6422(4) 0.0147(15) Uani 1 1 d . . . . .
C66 C 0.7394(10) 0.5541(6) 0.1394(5) 0.0146(18) Uani 1 1 d . . . . .
C40 C 0.4492(11) -0.0873(7) 0.7625(5) 0.019(2) Uani 1 1 d . . . . .
H40A H 0.449324 -0.104841 0.815935 0.029 Uiso 1 1 calc R U . . .
H40B H 0.523875 -0.035195 0.746392 0.029 Uiso 1 1 calc R U . . .
H40C H 0.473819 -0.148077 0.732297 0.029 Uiso 1 1 calc R U . . .
N10 N 0.7192(9) 0.7528(5) 0.2168(4) 0.0149(16) Uani 1 1 d . . . . .
C28 C 0.2909(10) 0.3700(6) 0.7441(5) 0.0132(18) Uani 1 1 d . . . . .
C110 C 0.5653(10) 0.2853(6) 0.9575(5) 0.0187(18) Uani 1 1 d . . . . .
H11A H 0.595702 0.336714 0.917130 0.022 Uiso 1 1 calc R U . . .
H11B H 0.490543 0.241488 0.940006 0.022 Uiso 1 1 calc R U . . .
C75 C 0.6964(10) 0.4488(7) 0.3351(5) 0.0165(19) Uani 1 1 d . . . . .
C90 C 0.2314(10) 0.6709(7) 0.1071(5) 0.0170(18) Uani 1 1 d . . . . .
H90A H 0.205961 0.726358 0.143393 0.020 Uiso 1 1 calc R U . . .
H90B H 0.137019 0.636886 0.101877 0.020 Uiso 1 1 calc R U . . .
C111 C 0.4911(11) 0.3393(7) 1.0263(5) 0.025(2) Uani 1 1 d . . . . .
H11C H 0.401102 0.375645 1.014938 0.037 Uiso 1 1 calc R U . . .
H11D H 0.560717 0.387957 1.041585 0.037 Uiso 1 1 calc R U . . .
H11E H 0.463034 0.289671 1.067397 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3687(10) 0.2672(7) 0.4965(5) 0.0170(19) Uani 1 1 d . . . . .
H25 H 0.371165 0.339312 0.494642 0.020 Uiso 1 1 calc R U . . .
C109 C 0.8775(11) 0.3731(7) 0.9454(5) 0.026(2) Uani 1 1 d . . . . .
H10C H 0.935170 0.347846 0.898490 0.039 Uiso 1 1 calc R U . . .
H10D H 0.941842 0.414554 0.971169 0.039 Uiso 1 1 calc R U . . .
H10E H 0.792253 0.414577 0.933630 0.039 Uiso 1 1 calc R U . . .
C58 C 0.5437(11) 0.9029(7) 0.2380(5) 0.0157(18) Uani 1 1 d . . . . .
C34 C 0.7024(10) 0.4085(7) 0.7593(5) 0.0200(18) Uani 1 1 d . . . . .
H34 H 0.792128 0.368493 0.754443 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3687(10) 0.0529(6) 0.5010(5) 0.0159(18) Uani 1 1 d . . . . .
H22 H 0.370584 -0.019335 0.502356 0.019 Uiso 1 1 calc R U . . .
C31 C 0.4408(10) 0.5235(7) 0.7720(5) 0.0199(18) Uani 1 1 d . . . . .
H31 H 0.351759 0.564087 0.775654 0.024 Uiso 1 1 calc R U . . .
C74 C 0.8182(11) 0.2632(7) 0.2169(5) 0.0220(19) Uani 1 1 d . . . . .
H74 H 0.721711 0.235524 0.232343 0.026 Uiso 1 1 calc R U . . .
C85 C 0.1515(11) 0.6861(7) 0.5830(5) 0.023(2) Uani 1 1 d . . . . .
H85A H 0.163894 0.627315 0.617116 0.027 Uiso 1 1 calc R U . . .
H85B H 0.242123 0.727939 0.579802 0.027 Uiso 1 1 calc R U . . .
C59 C 0.5334(10) 1.0061(7) 0.2201(5) 0.0205(19) Uani 1 1 d . . . . .
H59 H 0.619961 1.046994 0.214269 0.025 Uiso 1 1 calc R U . . .
C94 C 0.1771(10) 0.7852(7) 0.0018(5) 0.0186(18) Uani 1 1 d . . . . .
H94A H 0.219810 0.814722 -0.048006 0.022 Uiso 1 1 calc R U . . .
H94B H 0.092708 0.741964 -0.005970 0.022 Uiso 1 1 calc R U . . .
C65 C 0.7940(11) 0.6554(7) 0.0242(5) 0.020(2) Uani 1 1 d . . . . .
H65A H 0.705332 0.634666 0.003516 0.029 Uiso 1 1 calc R U . . .
H65B H 0.877688 0.608359 0.007829 0.029 Uiso 1 1 calc R U . . .
H65C H 0.821149 0.724339 0.005901 0.029 Uiso 1 1 calc R U . . .
C88 C 0.4316(10) 0.7802(6) 0.0410(5) 0.0182(18) Uani 1 1 d . . . . .
H88A H 0.398860 0.830315 0.080737 0.022 Uiso 1 1 calc R U . . .
H88B H 0.506773 0.734262 0.059626 0.022 Uiso 1 1 calc R U . . .
C32 C 0.5765(11) 0.5685(6) 0.7798(5) 0.022(2) Uani 1 1 d . . . . .
H32 H 0.578310 0.638852 0.790215 0.027 Uiso 1 1 calc R U . . .
C92 C 0.3439(11) 0.6359(7) -0.0262(5) 0.022(2) Uani 1 1 d . . . . .
H92A H 0.434615 0.600866 -0.012915 0.026 Uiso 1 1 calc R U . . .
H92B H 0.372120 0.668881 -0.076470 0.026 Uiso 1 1 calc R U . . .
C63 C 0.4171(10) 0.8451(6) 0.2455(5) 0.0155(17) Uani 1 1 d . . . . .
H63 H 0.424237 0.774487 0.256968 0.019 Uiso 1 1 calc R U . . .
C89 C 0.5069(11) 0.8365(7) -0.0283(5) 0.024(2) Uani 1 1 d . . . . .
H89A H 0.536451 0.788339 -0.068903 0.037 Uiso 1 1 calc R U . . .
H89B H 0.596101 0.870044 -0.016624 0.037 Uiso 1 1 calc R U . . .
H89C H 0.437169 0.887608 -0.044310 0.037 Uiso 1 1 calc R U . . .
C69 C 0.8382(11) 0.3666(6) 0.2197(5) 0.0151(18) Uani 1 1 d . . . . .
C95 C 0.1162(11) 0.8703(7) 0.0523(5) 0.023(2) Uani 1 1 d . . . . .
H95A H 0.039324 0.908502 0.029731 0.035 Uiso 1 1 calc R U . . .
H95B H 0.197620 0.915739 0.058659 0.035 Uiso 1 1 calc R U . . .
H95C H 0.071815 0.842295 0.101659 0.035 Uiso 1 1 calc R U . . .
C51 C 0.6114(11) 0.5739(7) 0.5661(5) 0.0189(19) Uani 1 1 d . . . . .
H51 H 0.593501 0.535270 0.611966 0.023 Uiso 1 1 calc R U . . .
C50 C 0.6462(10) 0.5241(7) 0.4978(5) 0.0163(18) Uani 1 1 d . . . . .
H50 H 0.650075 0.451967 0.496966 0.020 Uiso 1 1 calc R U . . .
C39 C 0.2935(11) -0.0465(6) 0.7516(6) 0.0184(19) Uani 1 1 d . . . . .
C67 C 0.7067(11) 0.4396(7) 0.2478(5) 0.0167(19) Uani 1 1 d . . . . .
C101 C 0.7263(11) 1.2014(7) 0.5092(5) 0.020(2) Uani 1 1 d . . . . .
H10K H 0.641239 1.155612 0.508152 0.024 Uiso 1 1 calc R U . . .
H10L H 0.723275 1.253755 0.468864 0.024 Uiso 1 1 calc R U . . .
C46 C 0.1926(11) -0.2217(7) 0.7892(5) 0.0213(19) Uani 1 1 d . . . . .
H46 H 0.291281 -0.249446 0.777470 0.026 Uiso 1 1 calc R U . . .
C83 C 0.0063(11) 0.5822(7) 0.5049(6) 0.023(2) Uani 1 1 d . . . . .
H83A H 0.008523 0.555924 0.453576 0.028 Uiso 1 1 calc R U . . .
H83B H -0.084951 0.625592 0.516523 0.028 Uiso 1 1 calc R U . . .
C112 C 0.7680(11) 0.1781(7) 0.8907(5) 0.0194(19) Uani 1 1 d . . . . .
H11F H 0.788767 0.235657 0.854242 0.023 Uiso 1 1 calc R U . . .
H11G H 0.864872 0.143742 0.895251 0.023 Uiso 1 1 calc R U . . .
C91 C 0.3337(11) 0.5947(7) 0.1396(5) 0.023(2) Uani 1 1 d . . . . .
H91A H 0.373539 0.545685 0.101028 0.035 Uiso 1 1 calc R U . . .
H91B H 0.276948 0.558699 0.182949 0.035 Uiso 1 1 calc R U . . .
H91C H 0.416822 0.630355 0.155944 0.035 Uiso 1 1 calc R U . . .
C72 C 1.0815(11) 0.2360(7) 0.1686(5) 0.026(2) Uani 1 1 d . . . . .
H72 H 1.163063 0.192106 0.149989 0.031 Uiso 1 1 calc R U . . .
C49 C 0.6753(10) 0.5809(7) 0.4308(5) 0.0160(18) Uani 1 1 d . . . . .
C79 C 0.1269(12) 0.7344(7) 0.4502(5) 0.020(2) Uani 1 1 d . . . . .
H79A H 0.033112 0.772914 0.467870 0.024 Uiso 1 1 calc R U . . .
H79B H 0.118033 0.706445 0.400440 0.024 Uiso 1 1 calc R U . . .
C24 C 0.4010(10) 0.2124(7) 0.4309(5) 0.0192(19) Uani 1 1 d . . . . .
H24 H 0.421670 0.247732 0.383725 0.023 Uiso 1 1 calc R U . . .
C45 C 0.0727(12) -0.2860(7) 0.8155(5) 0.025(2) Uani 1 1 d . . . . .
H45 H 0.091406 -0.356660 0.822406 0.030 Uiso 1 1 calc R U . . .
C102 C 0.7038(11) 1.2540(7) 0.5850(6) 0.024(2) Uani 1 1 d . . . . .
H10M H 0.787818 1.299082 0.587218 0.035 Uiso 1 1 calc R U . . .
H10N H 0.699059 1.202730 0.625860 0.035 Uiso 1 1 calc R U . . .
H10O H 0.609995 1.293940 0.590761 0.035 Uiso 1 1 calc R U . . .
C106 C 0.6572(11) 0.1358(7) 1.0249(5) 0.022(2) Uani 1 1 d . . . . .
H10F H 0.568723 0.101896 1.011114 0.027 Uiso 1 1 calc R U . . .
H10G H 0.626090 0.166212 1.074869 0.027 Uiso 1 1 calc R U . . .
C73 C 0.9417(12) 0.1985(7) 0.1910(5) 0.027(2) Uani 1 1 d . . . . .
H73 H 0.926888 0.127441 0.189231 0.032 Uiso 1 1 calc R U . . .
C86 C 0.0173(13) 0.7486(9) 0.6171(6) 0.032(2) Uani 1 1 d . . . . .
H86A H 0.003987 0.807259 0.583872 0.047 Uiso 1 1 calc R U . . .
H86B H 0.033069 0.772397 0.666528 0.047 Uiso 1 1 calc R U . . .
H86C H -0.072451 0.706881 0.623081 0.047 Uiso 1 1 calc R U . . .
C57 C 0.8290(11) 0.9195(7) 0.2338(5) 0.019(2) Uani 1 1 d . . . . .
H57A H 0.918385 0.881739 0.244440 0.029 Uiso 1 1 calc R U . . .
H57B H 0.814615 0.980420 0.264562 0.029 Uiso 1 1 calc R U . . .
H57C H 0.841726 0.939400 0.180270 0.029 Uiso 1 1 calc R U . . .
C93 C 0.2282(11) 0.5568(7) -0.0325(6) 0.025(2) Uani 1 1 d . . . . .
H93A H 0.271433 0.505476 -0.068588 0.038 Uiso 1 1 calc R U . . .
H93B H 0.140878 0.589411 -0.050044 0.038 Uiso 1 1 calc R U . . .
H93C H 0.197356 0.524260 0.016982 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7075(10) 0.5111(7) 0.7726(5) 0.0215(19) Uani 1 1 d . . . . .
H33 H 0.799951 0.541830 0.776693 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4037(11) 0.1067(7) 0.4326(5) 0.022(2) Uani 1 1 d . . . . .
H23 H 0.429409 0.070796 0.387001 0.026 Uiso 1 1 calc R U . . .
C60 C 0.3947(11) 1.0486(7) 0.2109(6) 0.028(2) Uani 1 1 d . . . . .
H60 H 0.387945 1.119157 0.199080 0.034 Uiso 1 1 calc R U . . .
C99 C 0.8910(12) 1.0656(7) 0.5542(6) 0.026(2) Uani 1 1 d . . . . .
H99A H 0.900526 1.103484 0.600120 0.031 Uiso 1 1 calc R U . . .
H99B H 0.986070 1.027189 0.539371 0.031 Uiso 1 1 calc R U . . .
C48 C 0.0214(11) -0.0808(7) 0.7951(6) 0.026(2) Uani 1 1 d . . . . .
H48 H 0.002014 -0.010331 0.787784 0.032 Uiso 1 1 calc R U . . .
C47 C 0.3051(10) -0.0323(6) 0.6635(5) 0.0167(19) Uani 1 1 d . . . . .
C38 C 0.2581(11) 0.0627(7) 0.8601(5) 0.0166(19) Uani 1 1 d . . . . .
C82 C 0.3034(12) 0.5455(8) 0.4015(6) 0.026(2) Uani 1 1 d . . . . .
H82A H 0.312029 0.602222 0.364829 0.039 Uiso 1 1 calc R U . . .
H82B H 0.215275 0.505628 0.396378 0.039 Uiso 1 1 calc R U . . .
H82C H 0.393571 0.502035 0.392298 0.039 Uiso 1 1 calc R U . . .
C44 C -0.0718(12) -0.2478(7) 0.8314(5) 0.029(2) Uani 1 1 d . . . . .
H44 H -0.152511 -0.291428 0.849496 0.035 Uiso 1 1 calc R U . . .
C54 C 0.6639(10) 0.6887(6) 0.4324(5) 0.0144(18) Uani 1 1 d . . . . .
C81 C 0.2867(10) 0.5863(7) 0.4804(5) 0.0182(19) Uani 1 1 d . . . . .
H81A H 0.372788 0.630394 0.483695 0.022 Uiso 1 1 calc R U . . .
H81B H 0.291694 0.528502 0.516369 0.022 Uiso 1 1 calc R U . . .
C71 C 1.1024(12) 0.3401(7) 0.1736(7) 0.035(2) Uani 1 1 d . . . . .
H71 H 1.199120 0.367719 0.159016 0.042 Uiso 1 1 calc R U . . .
C103 C 0.8635(12) 1.0876(9) 0.4184(6) 0.033(3) Uani 1 1 d . . . . .
H10P H 0.851345 1.139531 0.378783 0.039 Uiso 1 1 calc R U . . .
H10Q H 0.774095 1.044240 0.424955 0.039 Uiso 1 1 calc R U . . .
C62 C 0.2783(10) 0.8885(7) 0.2367(5) 0.0218(19) Uani 1 1 d . . . . .
H62 H 0.191436 0.847855 0.243275 0.026 Uiso 1 1 calc R U . . .
C107 C 0.7773(12) 0.0555(8) 1.0322(6) 0.029(2) Uani 1 1 d . . . . .
H10H H 0.808579 0.023859 0.983244 0.043 Uiso 1 1 calc R U . . .
H10I H 0.737157 0.003483 1.069480 0.043 Uiso 1 1 calc R U . . .
H10J H 0.863689 0.087092 1.048507 0.043 Uiso 1 1 calc R U . . .
C100 C 0.7631(14) 0.9898(10) 0.5732(8) 0.044(3) Uani 1 1 d . . . . .
H10R H 0.757369 0.948467 0.529177 0.066 Uiso 1 1 calc R U . . .
H10S H 0.668094 1.027083 0.587140 0.066 Uiso 1 1 calc R U . . .
H10T H 0.782239 0.945554 0.615580 0.066 Uiso 1 1 calc R U . . .
C61 C 0.2675(11) 0.9918(7) 0.2183(5) 0.026(2) Uani 1 1 d . . . . .
H61 H 0.174128 1.022075 0.211096 0.031 Uiso 1 1 calc R U . . .
C98 C 1.0141(13) 1.2878(9) 0.4188(7) 0.038(3) Uani 1 1 d . . . . .
H98A H 1.007661 1.253089 0.371740 0.058 Uiso 1 1 calc R U . . .
H98B H 1.109658 1.323030 0.413996 0.058 Uiso 1 1 calc R U . . .
H98C H 0.931161 1.337227 0.428912 0.058 Uiso 1 1 calc R U . . .
C97 C 1.0046(11) 1.2102(8) 0.4834(6) 0.025(2) Uani 1 1 d . . . . .
H97A H 1.002069 1.246873 0.531074 0.030 Uiso 1 1 calc R U . . .
H97B H 1.096978 1.167318 0.476299 0.030 Uiso 1 1 calc R U . . .
C113 C 0.6682(12) 0.1034(7) 0.8592(5) 0.026(2) Uani 1 1 d . . . . .
H11H H 0.721219 0.076549 0.811799 0.040 Uiso 1 1 calc R U . . .
H11I H 0.575683 0.138403 0.849926 0.040 Uiso 1 1 calc R U . . .
H11J H 0.643669 0.047372 0.895688 0.040 Uiso 1 1 calc R U . . .
C80 C 0.2572(13) 0.8072(8) 0.4406(6) 0.030(2) Uani 1 1 d . . . . .
H80A H 0.243016 0.859104 0.402097 0.045 Uiso 1 1 calc R U . . .
H80B H 0.351060 0.769418 0.424881 0.045 Uiso 1 1 calc R U . . .
H80C H 0.261377 0.839966 0.488631 0.045 Uiso 1 1 calc R U . . .
C43 C -0.0973(12) -0.1449(7) 0.8205(6) 0.031(2) Uani 1 1 d . . . . .
H43 H -0.196527 -0.117778 0.830376 0.038 Uiso 1 1 calc R U . . .
C70 C 0.9813(11) 0.4035(7) 0.1998(6) 0.027(2) Uani 1 1 d . . . . .
H70 H 0.997374 0.474051 0.204192 0.033 Uiso 1 1 calc R U . . .
C68 C 0.5563(11) 0.3984(7) 0.2341(5) 0.0180(19) Uani 1 1 d . . . . .
H68A H 0.542930 0.330040 0.256802 0.027 Uiso 1 1 calc R U . . .
H68B H 0.554854 0.395327 0.179736 0.027 Uiso 1 1 calc R U . . .
H68C H 0.474819 0.443326 0.257057 0.027 Uiso 1 1 calc R U . . .
C84 C -0.0053(12) 0.4918(8) 0.5614(7) 0.035(3) Uani 1 1 d . . . . .
H84A H 0.084430 0.448202 0.550500 0.052 Uiso 1 1 calc R U . . .
H84B H -0.094281 0.452589 0.556798 0.052 Uiso 1 1 calc R U . . .
H84C H -0.013398 0.517045 0.612775 0.052 Uiso 1 1 calc R U . . .
C104 C 1.0011(16) 1.0223(12) 0.3915(8) 0.058(4) Uani 1 1 d . . . . .
H10U H 0.992539 0.994368 0.342323 0.086 Uiso 1 1 calc R U . . .
H10V H 1.008759 0.966504 0.428033 0.086 Uiso 1 1 calc R U . . .
H10W H 1.090925 1.063832 0.386950 0.086 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 Cl76 2.379(2) . ?
Fe1 N6 1.865(7) . ?
Fe1 N5 1.884(7) . ?
Fe1 N4 1.874(8) . ?
Fe1 N3 1.879(7) . ?
Fe2 Cl77 2.370(2) . ?
Fe2 N9 1.882(8) . ?
Fe2 N11 1.886(7) . ?
Fe2 N8 1.874(7) . ?
Fe2 N10 1.883(7) . ?
O15 C36 1.228(11) . ?
O19 C64 1.243(10) . ?
O18 C55 1.233(11) . ?
O20 C66 1.238(11) . ?
O16 C38 1.224(11) . ?
O17 C75 1.235(11) . ?
O14 C27 1.239(10) . ?
N12 C64 1.419(11) . ?
N12 C66 1.425(11) . ?
N12 C65 1.476(11) . ?
N6 C39 1.501(11) . ?
N6 C38 1.355(12) . ?
N105 C108 1.536(11) . ?
N105 C110 1.511(11) . ?
N105 C112 1.536(11) . ?
N105 C106 1.512(10) . ?
N5 C36 1.355(11) . ?
N5 C28 1.491(10) . ?
N4 C26 1.417(11) . ?
N4 C27 1.336(11) . ?
N78 C85 1.515(12) . ?
N78 C83 1.510(12) . ?
N78 C79 1.515(11) . ?
N78 C81 1.528(12) . ?
N87 C90 1.532(10) . ?
N87 C94 1.527(11) . ?
N87 C88 1.522(11) . ?
N87 C92 1.509(11) . ?
N96 C101 1.502(12) . ?
N96 C99 1.508(12) . ?
N96 C103 1.516(12) . ?
N96 C97 1.526(12) . ?
N9 C55 1.354(11) . ?
N9 C54 1.409(11) . ?
C30 C35 1.397(13) . ?
C30 C28 1.532(13) . ?
C30 C31 1.390(12) . ?
N7 C36 1.421(10) . ?
N7 C37 1.466(11) . ?
N7 C38 1.443(11) . ?
C26 C21 1.408(13) . ?
C26 C25 1.405(12) . ?
C64 N10 1.341(11) . ?
O13 C47 1.226(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(13) . ?
C52 C51 1.386(13) . ?
N11 C66 1.325(12) . ?
N11 C67 1.488(11) . ?
N8 C75 1.336(12) . ?
N8 C49 1.417(11) . ?
C55 C56 1.574(11) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C108 C109 1.507(12) . ?
C27 C28 1.567(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C21 N3 1.423(11) . ?
C21 C22 1.406(13) . ?
C35 H35 0.9500 . ?
C35 C34 1.381(12) . ?
C41 C39 1.513(13) . ?
C41 C46 1.383(13) . ?
C41 C48 1.392(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C28 1.522(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(13) . ?
C56 N10 1.474(11) . ?
C56 C58 1.542(13) . ?
C56 C57 1.525(12) . ?
N3 C47 1.344(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C39 1.533(14) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.498(13) . ?
C75 C67 1.562(12) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.516(12) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.385(13) . ?
C109 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C58 C59 1.392(12) . ?
C58 C63 1.375(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.381(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(13) . ?
C74 H74 0.9500 . ?
C74 C69 1.380(12) . ?
C74 C73 1.415(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.508(15) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.500(13) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.507(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.509(13) . ?
C63 H63 0.9500 . ?
C63 C62 1.395(13) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C69 C67 1.542(13) . ?
C69 C70 1.382(13) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.395(13) . ?
C50 H50 0.9500 . ?
C50 C49 1.393(13) . ?
C39 C47 1.575(13) . ?
C67 C68 1.531(13) . ?
C101 H10K 0.9900 . ?
C101 H10L 0.9900 . ?
C101 C102 1.525(13) . ?
C46 H46 0.9500 . ?
C46 C45 1.405(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.537(14) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C112 C113 1.524(13) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.365(14) . ?
C72 C71 1.395(14) . ?
C49 C54 1.421(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.520(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(14) . ?
C45 H45 0.9500 . ?
C45 C44 1.378(15) . ?
C102 H10M 0.9800 . ?
C102 H10N 0.9800 . ?
C102 H10O 0.9800 . ?
C106 H10F 0.9900 . ?
C106 H10G 0.9900 . ?
C106 C107 1.516(14) . ?
C73 H73 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C33 H33 0.9500 . ?
C23 H23 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.373(14) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.536(15) . ?
C48 H48 0.9500 . ?
C48 C43 1.392(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C81 1.512(14) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C71 H71 0.9500 . ?
C71 C70 1.390(14) . ?
C103 H10P 0.9900 . ?
C103 H10Q 0.9900 . ?
C103 C104 1.518(16) . ?
C62 H62 0.9500 . ?
C62 C61 1.396(14) . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C100 H10R 0.9800 . ?
C100 H10S 0.9800 . ?
C100 H10T 0.9800 . ?
C61 H61 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C97 1.520(15) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C43 H43 0.9500 . ?
C70 H70 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C104 H10U 0.9800 . ?
C104 H10V 0.9800 . ?
C104 H10W 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Fe1 Cl76 106.8(2) . . ?
N6 Fe1 N5 95.1(3) . . ?
N6 Fe1 N4 153.1(3) . . ?
N6 Fe1 N3 84.7(3) . . ?
N5 Fe1 Cl76 100.6(2) . . ?
N4 Fe1 Cl76 99.6(2) . . ?
N4 Fe1 N5 84.8(3) . . ?
N4 Fe1 N3 83.8(3) . . ?
N3 Fe1 Cl76 104.7(2) . . ?
N3 Fe1 N5 153.6(3) . . ?
N9 Fe2 Cl77 101.5(2) . . ?
N9 Fe2 N11 152.0(3) . . ?
N9 Fe2 N10 85.0(3) . . ?
N11 Fe2 Cl77 106.0(3) . . ?
N8 Fe2 Cl77 103.5(2) . . ?
N8 Fe2 N9 83.7(3) . . ?
N8 Fe2 N11 85.1(3) . . ?
N8 Fe2 N10 154.3(3) . . ?
N10 Fe2 Cl77 101.4(2) . . ?
N10 Fe2 N11 94.4(3) . . ?
C64 N12 C66 130.1(7) . . ?
C64 N12 C65 115.8(7) . . ?
C66 N12 C65 113.4(7) . . ?
C39 N6 Fe1 116.2(6) . . ?
C38 N6 Fe1 127.4(6) . . ?
C38 N6 C39 116.3(7) . . ?
C108 N105 C112 108.1(6) . . ?
C110 N105 C108 110.8(6) . . ?
C110 N105 C112 107.9(6) . . ?
C110 N105 C106 110.2(6) . . ?
C106 N105 C108 108.7(6) . . ?
C106 N105 C112 111.1(6) . . ?
C36 N5 Fe1 126.2(6) . . ?
C36 N5 C28 118.1(7) . . ?
C28 N5 Fe1 114.6(5) . . ?
C26 N4 Fe1 114.8(6) . . ?
C27 N4 Fe1 117.7(6) . . ?
C27 N4 C26 127.5(8) . . ?
C85 N78 C81 106.7(7) . . ?
C83 N78 C85 112.1(7) . . ?
C83 N78 C79 106.0(7) . . ?
C83 N78 C81 111.0(7) . . ?
C79 N78 C85 110.7(7) . . ?
C79 N78 C81 110.4(7) . . ?
C94 N87 C90 108.8(6) . . ?
C88 N87 C90 108.1(6) . . ?
C88 N87 C94 110.6(6) . . ?
C92 N87 C90 110.7(7) . . ?
C92 N87 C94 108.5(6) . . ?
C92 N87 C88 110.2(7) . . ?
C101 N96 C99 112.2(8) . . ?
C101 N96 C103 106.6(7) . . ?
C101 N96 C97 110.6(7) . . ?
C99 N96 C103 111.3(8) . . ?
C99 N96 C97 105.7(7) . . ?
C103 N96 C97 110.4(8) . . ?
C55 N9 Fe2 117.5(6) . . ?
C55 N9 C54 127.8(8) . . ?
C54 N9 Fe2 114.6(6) . . ?
C35 C30 C28 119.8(7) . . ?
C31 C30 C35 117.8(8) . . ?
C31 C30 C28 122.1(8) . . ?
C36 N7 C37 116.3(7) . . ?
C36 N7 C38 131.2(7) . . ?
C38 N7 C37 112.0(7) . . ?
C21 C26 N4 112.5(7) . . ?
C25 C26 N4 127.4(8) . . ?
C25 C26 C21 119.9(8) . . ?
O19 C64 N12 118.3(8) . . ?
O19 C64 N10 124.0(8) . . ?
N10 C64 N12 117.7(7) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(9) . . ?
C66 N11 Fe2 126.8(6) . . ?
C66 N11 C67 118.3(7) . . ?
C67 N11 Fe2 115.0(6) . . ?
C75 N8 Fe2 118.5(6) . . ?
C75 N8 C49 126.6(8) . . ?
C49 N8 Fe2 114.7(6) . . ?
O15 C36 N5 124.3(8) . . ?
O15 C36 N7 118.4(8) . . ?
N5 C36 N7 117.3(7) . . ?
O18 C55 N9 127.1(8) . . ?
O18 C55 C56 120.6(8) . . ?
N9 C55 C56 112.3(7) . . ?
N105 C108 H10A 108.4 . . ?
N105 C108 H10B 108.4 . . ?
H10A C108 H10B 107.4 . . ?
C109 C108 N105 115.7(7) . . ?
C109 C108 H10A 108.4 . . ?
C109 C108 H10B 108.4 . . ?
O14 C27 N4 127.8(8) . . ?
O14 C27 C28 118.7(7) . . ?
N4 C27 C28 113.4(7) . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
N7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C21 N3 113.0(8) . . ?
C22 C21 C26 120.4(8) . . ?
C22 C21 N3 126.6(8) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.1(8) . . ?
C34 C35 H35 119.4 . . ?
C46 C41 C39 122.2(9) . . ?
C46 C41 C48 118.4(9) . . ?
C48 C41 C39 119.4(8) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(8) . . ?
C54 C53 H53 120.1 . . ?
N10 C56 C55 107.8(7) . . ?
N10 C56 C58 112.3(7) . . ?
N10 C56 C57 111.0(7) . . ?
C58 C56 C55 104.8(7) . . ?
C57 C56 C55 105.8(7) . . ?
C57 C56 C58 114.6(7) . . ?
C21 N3 Fe1 114.3(6) . . ?
C47 N3 Fe1 118.7(6) . . ?
C47 N3 C21 127.1(8) . . ?
O20 C66 N12 116.0(8) . . ?
O20 C66 N11 126.2(8) . . ?
N11 C66 N12 117.8(7) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C64 N10 Fe2 126.0(6) . . ?
C64 N10 C56 118.2(7) . . ?
C56 N10 Fe2 114.9(5) . . ?
N5 C28 C30 111.5(7) . . ?
N5 C28 C27 106.6(6) . . ?
N5 C28 C29 111.3(7) . . ?
C30 C28 C27 105.0(7) . . ?
C29 C28 C30 114.5(7) . . ?
C29 C28 C27 107.2(7) . . ?
N105 C110 H11A 108.4 . . ?
N105 C110 H11B 108.4 . . ?
H11A C110 H11B 107.5 . . ?
C111 C110 N105 115.5(7) . . ?
C111 C110 H11A 108.4 . . ?
C111 C110 H11B 108.4 . . ?
O17 C75 N8 127.6(9) . . ?
O17 C75 C67 119.5(8) . . ?
N8 C75 C67 112.9(8) . . ?
N87 C90 H90A 108.6 . . ?
N87 C90 H90B 108.6 . . ?
H90A C90 H90B 107.5 . . ?
C91 C90 N87 114.8(7) . . ?
C91 C90 H90A 108.6 . . ?
C91 C90 H90B 108.6 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.0(8) . . ?
C24 C25 H25 120.5 . . ?
C108 C109 H10C 109.5 . . ?
C108 C109 H10D 109.5 . . ?
C108 C109 H10E 109.5 . . ?
H10C C109 H10D 109.5 . . ?
H10C C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C59 C58 C56 121.7(8) . . ?
C63 C58 C56 118.8(8) . . ?
C63 C58 C59 119.4(8) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 C35 120.8(8) . . ?
C33 C34 H34 119.6 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(8) . . ?
C23 C22 H22 120.6 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(9) . . ?
C32 C31 H31 119.6 . . ?
C69 C74 H74 120.1 . . ?
C69 C74 C73 119.8(9) . . ?
C73 C74 H74 120.1 . . ?
N78 C85 H85A 108.6 . . ?
N78 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C86 C85 N78 114.4(8) . . ?
C86 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C58 C59 H59 120.4 . . ?
C58 C59 C60 119.2(8) . . ?
C60 C59 H59 120.4 . . ?
N87 C94 H94A 108.4 . . ?
N87 C94 H94B 108.4 . . ?
H94A C94 H94B 107.5 . . ?
C95 C94 N87 115.4(7) . . ?
C95 C94 H94A 108.4 . . ?
C95 C94 H94B 108.4 . . ?
N12 C65 H65A 109.5 . . ?
N12 C65 H65B 109.5 . . ?
N12 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N87 C88 H88A 108.4 . . ?
N87 C88 H88B 108.4 . . ?
H88A C88 H88B 107.4 . . ?
C89 C88 N87 115.7(7) . . ?
C89 C88 H88A 108.4 . . ?
C89 C88 H88B 108.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(8) . . ?
C33 C32 H32 119.9 . . ?
N87 C92 H92A 108.3 . . ?
N87 C92 H92B 108.3 . . ?
N87 C92 C93 116.0(8) . . ?
H92A C92 H92B 107.4 . . ?
C93 C92 H92A 108.3 . . ?
C93 C92 H92B 108.3 . . ?
C58 C63 H63 119.5 . . ?
C58 C63 C62 121.1(8) . . ?
C62 C63 H63 119.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C74 C69 C67 121.4(8) . . ?
C74 C69 C70 118.4(9) . . ?
C70 C69 C67 120.1(8) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C52 C51 H51 119.6 . . ?
C52 C51 C50 120.8(8) . . ?
C50 C51 H51 119.6 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.5(8) . . ?
C49 C50 H50 120.2 . . ?
N6 C39 C41 112.3(8) . . ?
N6 C39 C40 110.3(7) . . ?
N6 C39 C47 106.7(7) . . ?
C41 C39 C40 113.7(7) . . ?
C41 C39 C47 109.4(7) . . ?
C40 C39 C47 103.8(8) . . ?
N11 C67 C75 107.8(7) . . ?
N11 C67 C69 110.7(7) . . ?
N11 C67 C68 111.6(7) . . ?
C69 C67 C75 108.3(7) . . ?
C68 C67 C75 106.4(7) . . ?
C68 C67 C69 111.8(7) . . ?
N96 C101 H10K 108.5 . . ?
N96 C101 H10L 108.5 . . ?
N96 C101 C102 115.0(8) . . ?
H10K C101 H10L 107.5 . . ?
C102 C101 H10K 108.5 . . ?
C102 C101 H10L 108.5 . . ?
C41 C46 H46 119.8 . . ?
C41 C46 C45 120.4(9) . . ?
C45 C46 H46 119.8 . . ?
N78 C83 H83A 108.7 . . ?
N78 C83 H83B 108.7 . . ?
N78 C83 C84 114.4(8) . . ?
H83A C83 H83B 107.6 . . ?
C84 C83 H83A 108.7 . . ?
C84 C83 H83B 108.7 . . ?
N105 C112 H11F 108.7 . . ?
N105 C112 H11G 108.7 . . ?
H11F C112 H11G 107.6 . . ?
C113 C112 N105 114.4(7) . . ?
C113 C112 H11F 108.7 . . ?
C113 C112 H11G 108.7 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C73 C72 H72 120.7 . . ?
C73 C72 C71 118.6(9) . . ?
C71 C72 H72 120.7 . . ?
N8 C49 C54 112.4(8) . . ?
C50 C49 N8 127.7(8) . . ?
C50 C49 C54 119.8(8) . . ?
N78 C79 H79A 108.8 . . ?
N78 C79 H79B 108.8 . . ?
N78 C79 C80 113.9(8) . . ?
H79A C79 H79B 107.7 . . ?
C80 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
C25 C24 H24 119.3 . . ?
C25 C24 C23 121.4(8) . . ?
C23 C24 H24 119.3 . . ?
C46 C45 H45 119.6 . . ?
C44 C45 C46 120.8(9) . . ?
C44 C45 H45 119.6 . . ?
C101 C102 H10M 109.5 . . ?
C101 C102 H10N 109.5 . . ?
C101 C102 H10O 109.5 . . ?
H10M C102 H10N 109.5 . . ?
H10M C102 H10O 109.5 . . ?
H10N C102 H10O 109.5 . . ?
N105 C106 H10F 108.3 . . ?
N105 C106 H10G 108.3 . . ?
N105 C106 C107 115.8(8) . . ?
H10F C106 H10G 107.4 . . ?
C107 C106 H10F 108.3 . . ?
C107 C106 H10G 108.3 . . ?
C74 C73 H73 119.3 . . ?
C72 C73 C74 121.4(8) . . ?
C72 C73 H73 119.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.2(8) . . ?
C32 C33 H33 120.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 H23 119.8 . . ?
C59 C60 H60 119.0 . . ?
C61 C60 C59 122.1(9) . . ?
C61 C60 H60 119.0 . . ?
N96 C99 H99A 108.8 . . ?
N96 C99 H99B 108.8 . . ?
N96 C99 C100 114.0(9) . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 H99A 108.8 . . ?
C100 C99 H99B 108.8 . . ?
C41 C48 H48 119.5 . . ?
C41 C48 C43 121.0(9) . . ?
C43 C48 H48 119.5 . . ?
O13 C47 N3 128.1(9) . . ?
O13 C47 C39 119.6(8) . . ?
N3 C47 C39 112.2(7) . . ?
O16 C38 N6 126.1(8) . . ?
O16 C38 N7 117.3(8) . . ?
N6 C38 N7 116.5(7) . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
C45 C44 H44 120.6 . . ?
C45 C44 C43 118.9(9) . . ?
C43 C44 H44 120.6 . . ?
N9 C54 C49 112.7(8) . . ?
C53 C54 N9 127.5(8) . . ?
C53 C54 C49 119.8(8) . . ?
N78 C81 H81A 108.5 . . ?
N78 C81 H81B 108.5 . . ?
C82 C81 N78 115.0(7) . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 119.9(10) . . ?
C70 C71 H71 120.0 . . ?
N96 C103 H10P 108.7 . . ?
N96 C103 H10Q 108.7 . . ?
N96 C103 C104 114.0(9) . . ?
H10P C103 H10Q 107.6 . . ?
C104 C103 H10P 108.7 . . ?
C104 C103 H10Q 108.7 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.8(8) . . ?
C61 C62 H62 120.1 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
C106 C107 H10J 109.5 . . ?
H10H C107 H10I 109.5 . . ?
H10H C107 H10J 109.5 . . ?
H10I C107 H10J 109.5 . . ?
C99 C100 H10R 109.5 . . ?
C99 C100 H10S 109.5 . . ?
C99 C100 H10T 109.5 . . ?
H10R C100 H10S 109.5 . . ?
H10R C100 H10T 109.5 . . ?
H10S C100 H10T 109.5 . . ?
C60 C61 C62 118.5(9) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
N96 C97 H97A 108.5 . . ?
N96 C97 H97B 108.5 . . ?
C98 C97 N96 115.3(8) . . ?
C98 C97 H97A 108.5 . . ?
C98 C97 H97B 108.5 . . ?
H97A C97 H97B 107.5 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
C112 C113 H11J 109.5 . . ?
H11H C113 H11I 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C48 C43 H43 119.7 . . ?
C44 C43 C48 120.5(10) . . ?
C44 C43 H43 119.7 . . ?
C69 C70 C71 121.7(9) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C103 C104 H10U 109.5 . . ?
C103 C104 H10V 109.5 . . ?
C103 C104 H10W 109.5 . . ?
H10U C104 H10V 109.5 . . ?
H10U C104 H10W 109.5 . . ?
H10V C104 H10W 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N6 C39 C41 -114.2(7) . . . . ?
Fe1 N6 C39 C40 117.8(7) . . . . ?
Fe1 N6 C39 C47 5.6(9) . . . . ?
Fe1 N6 C38 O16 173.6(7) . . . . ?
Fe1 N6 C38 N7 -6.0(12) . . . . ?
Fe1 N5 C36 O15 -170.4(7) . . . . ?
Fe1 N5 C36 N7 10.9(11) . . . . ?
Fe1 N5 C28 C30 -128.3(6) . . . . ?
Fe1 N5 C28 C27 -14.2(8) . . . . ?
Fe1 N5 C28 C29 102.4(7) . . . . ?
Fe1 N4 C26 C21 -10.7(10) . . . . ?
Fe1 N4 C26 C25 173.3(7) . . . . ?
Fe1 N4 C27 O14 -168.8(7) . . . . ?
Fe1 N4 C27 C28 8.7(10) . . . . ?
Fe1 N3 C47 O13 171.6(8) . . . . ?
Fe1 N3 C47 C39 -11.3(10) . . . . ?
Fe2 N9 C55 O18 -168.8(8) . . . . ?
Fe2 N9 C55 C56 9.6(9) . . . . ?
Fe2 N9 C54 C53 172.0(8) . . . . ?
Fe2 N9 C54 C49 -10.3(9) . . . . ?
Fe2 N11 C66 O20 173.2(7) . . . . ?
Fe2 N11 C66 N12 -3.4(12) . . . . ?
Fe2 N11 C67 C75 4.5(9) . . . . ?
Fe2 N11 C67 C69 -113.8(7) . . . . ?
Fe2 N11 C67 C68 120.9(7) . . . . ?
Fe2 N8 C75 O17 175.0(8) . . . . ?
Fe2 N8 C75 C67 -8.0(10) . . . . ?
Fe2 N8 C49 C50 -174.0(7) . . . . ?
Fe2 N8 C49 C54 9.7(10) . . . . ?
Cl77 Fe2 N9 C55 86.8(6) . . . . ?
Cl77 Fe2 N9 C54 -90.0(6) . . . . ?
Cl77 Fe2 N11 C66 -82.8(8) . . . . ?
Cl77 Fe2 N11 C67 95.6(6) . . . . ?
Cl77 Fe2 N8 C75 -96.6(7) . . . . ?
Cl77 Fe2 N8 C49 88.0(6) . . . . ?
Cl77 Fe2 N10 C64 83.2(7) . . . . ?
Cl77 Fe2 N10 C56 -86.3(6) . . . . ?
Cl76 Fe1 N6 C39 94.5(6) . . . . ?
Cl76 Fe1 N6 C38 -81.8(8) . . . . ?
Cl76 Fe1 N5 C36 84.6(7) . . . . ?
Cl76 Fe1 N5 C28 -83.2(6) . . . . ?
Cl76 Fe1 N4 C26 -91.9(6) . . . . ?
Cl76 Fe1 N4 C27 86.0(7) . . . . ?
Cl76 Fe1 N3 C21 87.5(6) . . . . ?
Cl76 Fe1 N3 C47 -94.0(7) . . . . ?
O19 C64 N10 Fe2 -168.4(7) . . . . ?
O19 C64 N10 C56 0.8(13) . . . . ?
O18 C55 C56 N10 -179.5(8) . . . . ?
O18 C55 C56 C58 -59.8(10) . . . . ?
O18 C55 C56 C57 61.6(10) . . . . ?
O17 C75 C67 N11 179.4(8) . . . . ?
O17 C75 C67 C69 -60.8(11) . . . . ?
O17 C75 C67 C68 59.6(10) . . . . ?
O14 C27 C28 N5 -178.6(8) . . . . ?
O14 C27 C28 C30 -60.1(10) . . . . ?
O14 C27 C28 C29 62.1(10) . . . . ?
N12 C64 N10 Fe2 10.5(12) . . . . ?
N12 C64 N10 C56 179.7(7) . . . . ?
N6 Fe1 N5 C36 -23.6(8) . . . . ?
N6 Fe1 N5 C28 168.7(6) . . . . ?
N6 Fe1 N4 C26 77.1(9) . . . . ?
N6 Fe1 N4 C27 -104.9(9) . . . . ?
N6 Fe1 N3 C21 -166.5(6) . . . . ?
N6 Fe1 N3 C47 12.0(7) . . . . ?
N6 C39 C47 O13 -179.2(8) . . . . ?
N6 C39 C47 N3 3.4(10) . . . . ?
N5 Fe1 N6 C39 -162.9(6) . . . . ?
N5 Fe1 N6 C38 20.9(8) . . . . ?
N5 Fe1 N4 C26 168.2(6) . . . . ?
N5 Fe1 N4 C27 -13.9(7) . . . . ?
N5 Fe1 N3 C21 -75.7(10) . . . . ?
N5 Fe1 N3 C47 102.8(9) . . . . ?
N4 Fe1 N6 C39 -74.3(10) . . . . ?
N4 Fe1 N6 C38 109.5(9) . . . . ?
N4 Fe1 N5 C36 -176.6(8) . . . . ?
N4 Fe1 N5 C28 15.6(6) . . . . ?
N4 Fe1 N3 C21 -10.8(6) . . . . ?
N4 Fe1 N3 C47 167.7(7) . . . . ?
N4 C26 C21 N3 2.0(11) . . . . ?
N4 C26 C21 C22 -175.0(8) . . . . ?
N4 C26 C25 C24 176.5(9) . . . . ?
N4 C27 C28 N5 3.6(10) . . . . ?
N4 C27 C28 C30 122.1(8) . . . . ?
N4 C27 C28 C29 -115.7(8) . . . . ?
N9 Fe2 N11 C66 108.0(9) . . . . ?
N9 Fe2 N11 C67 -73.6(9) . . . . ?
N9 Fe2 N8 C75 163.0(7) . . . . ?
N9 Fe2 N8 C49 -12.3(6) . . . . ?
N9 Fe2 N10 C64 -176.0(8) . . . . ?
N9 Fe2 N10 C56 14.5(6) . . . . ?
N9 C55 C56 N10 1.9(10) . . . . ?
N9 C55 C56 C58 121.6(8) . . . . ?
N9 C55 C56 C57 -117.0(8) . . . . ?
C30 C35 C34 C33 0.9(13) . . . . ?
C30 C31 C32 C33 1.8(14) . . . . ?
C26 N4 C27 O14 8.8(15) . . . . ?
C26 N4 C27 C28 -173.7(8) . . . . ?
C26 C21 N3 Fe1 7.6(10) . . . . ?
C26 C21 N3 C47 -170.7(9) . . . . ?
C26 C21 C22 C23 -1.7(13) . . . . ?
C26 C25 C24 C23 -2.5(14) . . . . ?
C64 N12 C66 O20 162.0(9) . . . . ?
C64 N12 C66 N11 -21.1(14) . . . . ?
C52 C53 C54 N9 177.6(9) . . . . ?
C52 C53 C54 C49 0.0(13) . . . . ?
C52 C51 C50 C49 1.3(14) . . . . ?
N11 Fe2 N9 C55 -103.8(8) . . . . ?
N11 Fe2 N9 C54 79.5(9) . . . . ?
N11 Fe2 N8 C75 8.7(7) . . . . ?
N11 Fe2 N8 C49 -166.6(7) . . . . ?
N11 Fe2 N10 C64 -24.1(8) . . . . ?
N11 Fe2 N10 C56 166.4(6) . . . . ?
N8 Fe2 N9 C55 -170.7(7) . . . . ?
N8 Fe2 N9 C54 12.5(6) . . . . ?
N8 Fe2 N11 C66 174.6(8) . . . . ?
N8 Fe2 N11 C67 -7.0(6) . . . . ?
N8 Fe2 N10 C64 -112.0(9) . . . . ?
N8 Fe2 N10 C56 78.6(9) . . . . ?
N8 C75 C67 N11 2.0(10) . . . . ?
N8 C75 C67 C69 121.9(8) . . . . ?
N8 C75 C67 C68 -117.8(8) . . . . ?
N8 C49 C54 N9 0.4(11) . . . . ?
N8 C49 C54 C53 178.3(8) . . . . ?
C36 N5 C28 C30 62.9(10) . . . . ?
C36 N5 C28 C27 177.0(7) . . . . ?
C36 N5 C28 C29 -66.4(10) . . . . ?
C36 N7 C38 O16 163.5(8) . . . . ?
C36 N7 C38 N6 -17.0(14) . . . . ?
C55 N9 C54 C53 -4.4(15) . . . . ?
C55 N9 C54 C49 173.3(8) . . . . ?
C55 C56 N10 Fe2 -12.4(8) . . . . ?
C55 C56 N10 C64 177.3(7) . . . . ?
C55 C56 C58 C59 105.9(9) . . . . ?
C55 C56 C58 C63 -71.5(10) . . . . ?
C108 N105 C110 C111 -57.7(9) . . . . ?
C108 N105 C112 C113 173.8(7) . . . . ?
C108 N105 C106 C107 -67.3(10) . . . . ?
C27 N4 C26 C21 171.6(8) . . . . ?
C27 N4 C26 C25 -4.4(15) . . . . ?
C37 N7 C36 O15 6.6(12) . . . . ?
C37 N7 C36 N5 -174.7(8) . . . . ?
C37 N7 C38 O16 -7.9(12) . . . . ?
C37 N7 C38 N6 171.7(8) . . . . ?
C21 C26 C25 C24 0.8(13) . . . . ?
C21 N3 C47 O13 -10.2(16) . . . . ?
C21 N3 C47 C39 167.0(8) . . . . ?
C21 C22 C23 C24 0.1(14) . . . . ?
C35 C30 C28 N5 43.8(10) . . . . ?
C35 C30 C28 C27 -71.3(9) . . . . ?
C35 C30 C28 C29 171.4(7) . . . . ?
C35 C30 C31 C32 -0.6(13) . . . . ?
C35 C34 C33 C32 0.2(13) . . . . ?
C41 C39 C47 O13 -57.5(12) . . . . ?
C41 C39 C47 N3 125.0(8) . . . . ?
C41 C46 C45 C44 1.4(14) . . . . ?
C41 C48 C43 C44 -0.2(16) . . . . ?
C53 C52 C51 C50 0.4(14) . . . . ?
C56 C58 C59 C60 -176.9(8) . . . . ?
C56 C58 C63 C62 176.5(8) . . . . ?
N3 Fe1 N6 C39 -9.3(6) . . . . ?
N3 Fe1 N6 C38 174.5(8) . . . . ?
N3 Fe1 N5 C36 -111.9(9) . . . . ?
N3 Fe1 N5 C28 80.3(9) . . . . ?
N3 Fe1 N4 C26 12.0(6) . . . . ?
N3 Fe1 N4 C27 -170.1(7) . . . . ?
N3 C21 C22 C23 -178.2(8) . . . . ?
C66 N12 C64 O19 -163.8(8) . . . . ?
C66 N12 C64 N10 17.3(14) . . . . ?
C66 N11 C67 C75 -177.0(8) . . . . ?
C66 N11 C67 C69 64.8(10) . . . . ?
C66 N11 C67 C68 -60.5(11) . . . . ?
C40 C39 C47 O13 64.2(10) . . . . ?
C40 C39 C47 N3 -113.2(8) . . . . ?
N10 Fe2 N9 C55 -13.8(6) . . . . ?
N10 Fe2 N9 C54 169.4(6) . . . . ?
N10 Fe2 N11 C66 20.4(8) . . . . ?
N10 Fe2 N11 C67 -161.2(6) . . . . ?
N10 Fe2 N8 C75 98.7(9) . . . . ?
N10 Fe2 N8 C49 -76.6(10) . . . . ?
N10 C56 C58 C59 -137.4(9) . . . . ?
N10 C56 C58 C63 45.2(11) . . . . ?
C28 N5 C36 O15 -3.0(13) . . . . ?
C28 N5 C36 N7 178.3(7) . . . . ?
C28 C30 C35 C34 174.2(8) . . . . ?
C28 C30 C31 C32 -175.4(8) . . . . ?
C110 N105 C108 C109 -58.7(9) . . . . ?
C110 N105 C112 C113 -66.3(9) . . . . ?
C110 N105 C106 C107 171.1(8) . . . . ?
C75 N8 C49 C50 11.1(15) . . . . ?
C75 N8 C49 C54 -165.2(8) . . . . ?
C90 N87 C94 C95 58.7(9) . . . . ?
C90 N87 C88 C89 -177.2(7) . . . . ?
C90 N87 C92 C93 50.2(10) . . . . ?
C25 C26 C21 N3 178.2(8) . . . . ?
C25 C26 C21 C22 1.3(13) . . . . ?
C25 C24 C23 C22 2.1(14) . . . . ?
C58 C56 N10 Fe2 -127.3(6) . . . . ?
C58 C56 N10 C64 62.4(10) . . . . ?
C58 C59 C60 C61 -0.5(15) . . . . ?
C58 C63 C62 C61 1.4(13) . . . . ?
C22 C21 N3 Fe1 -175.7(8) . . . . ?
C22 C21 N3 C47 6.0(15) . . . . ?
C31 C30 C35 C34 -0.7(12) . . . . ?
C31 C30 C28 N5 -141.5(8) . . . . ?
C31 C30 C28 C27 103.3(9) . . . . ?
C31 C30 C28 C29 -14.0(12) . . . . ?
C31 C32 C33 C34 -1.5(13) . . . . ?
C74 C69 C67 N11 -153.1(8) . . . . ?
C74 C69 C67 C75 88.9(10) . . . . ?
C74 C69 C67 C68 -28.0(12) . . . . ?
C74 C69 C70 C71 3.5(15) . . . . ?
C85 N78 C83 C84 -55.5(11) . . . . ?
C85 N78 C79 C80 60.1(11) . . . . ?
C85 N78 C81 C82 -176.6(8) . . . . ?
C59 C58 C63 C62 -1.0(13) . . . . ?
C59 C60 C61 C62 0.9(15) . . . . ?
C94 N87 C90 C91 175.0(7) . . . . ?
C94 N87 C88 C89 -58.2(10) . . . . ?
C94 N87 C92 C93 -69.1(9) . . . . ?
C65 N12 C64 O19 5.8(12) . . . . ?
C65 N12 C64 N10 -173.1(8) . . . . ?
C65 N12 C66 O20 -7.8(12) . . . . ?
C65 N12 C66 N11 169.1(8) . . . . ?
C88 N87 C90 C91 -64.9(9) . . . . ?
C88 N87 C94 C95 -59.9(9) . . . . ?
C88 N87 C92 C93 169.8(7) . . . . ?
C92 N87 C90 C91 55.9(9) . . . . ?
C92 N87 C94 C95 179.2(8) . . . . ?
C92 N87 C88 C89 61.7(9) . . . . ?
C63 C58 C59 C60 0.5(14) . . . . ?
C63 C62 C61 C60 -1.3(14) . . . . ?
C69 C74 C73 C72 0.1(14) . . . . ?
C51 C52 C53 C54 -1.0(14) . . . . ?
C51 C50 C49 N8 -178.3(9) . . . . ?
C51 C50 C49 C54 -2.3(13) . . . . ?
C50 C49 C54 N9 -176.2(8) . . . . ?
C50 C49 C54 C53 1.7(13) . . . . ?
C39 N6 C38 O16 -2.6(14) . . . . ?
C39 N6 C38 N7 177.8(8) . . . . ?
C39 C41 C46 C45 -179.4(8) . . . . ?
C39 C41 C48 C43 178.9(9) . . . . ?
C67 N11 C66 O20 -5.2(14) . . . . ?
C67 N11 C66 N12 178.2(8) . . . . ?
C67 C69 C70 C71 -179.4(9) . . . . ?
C101 N96 C99 C100 57.6(11) . . . . ?
C101 N96 C103 C104 179.8(11) . . . . ?
C101 N96 C97 C98 -63.0(11) . . . . ?
C46 C41 C39 N6 -148.7(8) . . . . ?
C46 C41 C39 C40 -22.5(13) . . . . ?
C46 C41 C39 C47 93.1(10) . . . . ?
C46 C41 C48 C43 2.0(14) . . . . ?
C46 C45 C44 C43 0.5(14) . . . . ?
C83 N78 C85 C86 -58.3(10) . . . . ?
C83 N78 C79 C80 -178.1(8) . . . . ?
C83 N78 C81 C82 60.9(10) . . . . ?
C112 N105 C108 C109 59.4(9) . . . . ?
C112 N105 C110 C111 -175.9(7) . . . . ?
C112 N105 C106 C107 51.5(10) . . . . ?
C72 C71 C70 C69 -1.6(17) . . . . ?
C49 N8 C75 O17 -10.3(16) . . . . ?
C49 N8 C75 C67 166.7(8) . . . . ?
C79 N78 C85 C86 59.8(10) . . . . ?
C79 N78 C83 C84 -176.4(9) . . . . ?
C79 N78 C81 C82 -56.3(10) . . . . ?
C45 C44 C43 C48 -1.1(15) . . . . ?
C106 N105 C108 C109 -179.9(8) . . . . ?
C106 N105 C110 C111 62.6(9) . . . . ?
C106 N105 C112 C113 54.6(10) . . . . ?
C73 C74 C69 C67 -179.8(8) . . . . ?
C73 C74 C69 C70 -2.7(14) . . . . ?
C73 C72 C71 C70 -1.0(16) . . . . ?
C57 C56 N10 Fe2 103.0(7) . . . . ?
C57 C56 N10 C64 -67.3(10) . . . . ?
C57 C56 C58 C59 -9.6(12) . . . . ?
C57 C56 C58 C63 173.0(8) . . . . ?
C99 N96 C101 C102 52.8(10) . . . . ?
C99 N96 C103 C104 -57.5(13) . . . . ?
C99 N96 C97 C98 175.3(9) . . . . ?
C48 C41 C39 N6 34.6(12) . . . . ?
C48 C41 C39 C40 160.7(8) . . . . ?
C48 C41 C39 C47 -83.7(10) . . . . ?
C48 C41 C46 C45 -2.6(13) . . . . ?
C38 N6 C39 C41 62.4(11) . . . . ?
C38 N6 C39 C40 -65.6(10) . . . . ?
C38 N6 C39 C47 -177.7(8) . . . . ?
C38 N7 C36 O15 -164.5(9) . . . . ?
C38 N7 C36 N5 14.3(13) . . . . ?
C54 N9 C55 O18 7.5(15) . . . . ?
C54 N9 C55 C56 -174.1(8) . . . . ?
C81 N78 C85 C86 179.9(8) . . . . ?
C81 N78 C83 C84 63.7(11) . . . . ?
C81 N78 C79 C80 -57.8(10) . . . . ?
C71 C72 C73 C74 1.8(15) . . . . ?
C103 N96 C101 C102 174.9(8) . . . . ?
C103 N96 C99 C100 -61.8(12) . . . . ?
C103 N96 C97 C98 54.8(12) . . . . ?
C97 N96 C101 C102 -65.0(10) . . . . ?
C97 N96 C99 C100 178.3(10) . . . . ?
C97 N96 C103 C104 59.6(13) . . . . ?
C70 C69 C67 N11 29.8(11) . . . . ?
C70 C69 C67 C75 -88.1(10) . . . . ?
C70 C69 C67 C68 155.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.557(4)
2 0.443(4)

####################################################################### 
# 
# 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_ddb_cat2_reduced
_database_code_depnum_ccdc_archive 'CCDC 2491436'
loop_
_audit_author_name
_audit_author_address
'Sayam Sen Gupta'
;IISER Kolkata
India
;
_audit_update_record             
;
2025-09-25 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (R,R)-1
_chemical_name_systematic        (R,R)-[(Ph,Me)-FebTAML][Cl]
_chemical_formula_moiety         'C27 H23 Cl Fe N5 O4, 2(C8 H20 N)'
_chemical_formula_sum            'C43 H63 Cl Fe N7 O4'
_chemical_formula_weight         833.30
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'H N O C Fe Cl'
_chemical_oxdiff_usercomment     '100 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0356(2)
_cell_length_b                   13.1688(2)
_cell_length_c                   17.9549(3)
_cell_angle_alpha                88.500(2)
_cell_angle_beta                 81.057(2)
_cell_angle_gamma                88.7800(10)
_cell_volume                     2109.40(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25744
_cell_measurement_temperature    99.98(18)
_cell_measurement_theta_max      67.9850
_cell_measurement_theta_min      2.4880
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    3.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deep
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.912
_exptl_transmission_factor_min   0.725
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38828
_diffrn_reflns_point_group_measured_fraction_full 0.789
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.289
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -23.00   0.50    0.32    --  -40.58 146.00 -79.00  158
  2  ω    -87.00 -12.00   0.50    0.32    --  -40.58 125.00 114.00  150
  3  ω   -109.00 -58.00   0.50    0.32    --  -40.58-146.00-129.00  102
  4  ω     34.00  89.00   0.50    0.32    --   40.58-125.00  36.00  110
  5  ω     45.00 105.00   0.50    0.32    --   40.58-146.00-129.00  120
  6  ω   -147.00 -73.00   0.50    1.29    --  -82.50-125.00  36.00  148
  7  ω   -151.00 -58.00   0.50    1.29    --  -82.50-146.00-129.00  186
  8  ω    -87.00 -18.00   0.50    1.29    --  -82.50 125.00 114.00  138
  9  ω     80.00 165.00   0.50    1.29    --   96.35 146.00 -79.00  170
 10  ω     94.00 161.00   0.50    1.29    --   96.35 125.00 114.00  134
 11  ω     34.00 112.00   0.50    1.29    --   96.35-125.00  36.00  156
 12  ω     45.00 128.00   0.50    1.29    --   96.35-146.00-129.00  166
 13  ω    -31.00  30.00   0.50    0.32    --  -40.58  25.00-150.00  122
 14  ω   -107.00 -21.00   0.50    0.32    --  -40.58 -50.00-150.00  172
 15  ω   -111.00 -26.00   0.50    0.32    --  -40.58 -25.00  90.00  170
 16  ω   -107.00 -25.00   0.50    0.32    --  -40.58 -38.00-120.00  164
 17  ω    -67.00  28.00   0.50    0.32    --  -40.58  77.00  60.00  190
 18  ω    -26.00  57.00   0.50    0.32    --   40.58 -50.00 150.00  166
 19  ω    -25.00  43.00   0.50    0.32    --   40.58 -38.00  30.00  136
 20  ω     25.00 107.00   0.50    0.32    --   40.58  38.00  90.00  164
 21  ω      8.00  42.00   0.50    0.32    --   40.58  92.00 -89.22   68
 22  ω    -29.00  31.00   0.50    0.32    --   40.58 -25.00 -90.00  120
 23  ω     10.00  43.00   0.50    0.32    --   40.58  88.00-166.75   66
 24  ω   -150.00 -69.00   0.50    1.29    --  -82.50 -33.00-150.00  162
 25  ω    -47.00 -15.00   0.50    1.29    --  -82.50  42.00-120.00   64
 26  ω    -47.00 -15.00   0.50    1.29    --  -82.50  42.00   0.00   64
 27  ω    -47.00 -15.00   0.50    1.29    --  -82.50  42.00-180.00   64
 28  ω    -47.00 -15.00   0.50    1.29    --  -82.50  42.00 -30.00   64
 29  ω   -151.00 -61.00   0.50    1.29    --  -82.50 -59.00 -90.00  180
 30  ω   -102.00 -23.00   0.50    1.29    --  -82.50 146.00 -79.00  158
 31  ω    -57.00 -16.00   0.50    1.29    --  -82.50  50.00 150.00   82
 32  ω   -150.00 -69.00   0.50    1.29    --  -82.50 -33.00 -30.00  162
 33  ω     83.00 164.00   0.50    1.29    --   96.35  33.00  90.00  162
 34  ω     23.00 106.00   0.50    1.29    --   96.35 -96.00 150.00  166
 35  ω     83.00 164.00   0.50    1.29    --   96.35  33.00 120.00  162
 36  ω     23.00 106.00   0.50    1.29    --   96.35 -96.00  30.00  166
 37  ω     33.00 110.00   0.50    1.29    --   96.35-117.00 -30.00  154
 38  ω     33.00 110.00   0.50    1.29    --   96.35-117.00  90.00  154
 39  ω     44.00 127.00   0.50    1.29    --   96.35-145.00 -30.00  166
 40  ω     72.00 164.00   0.50    1.29    --   96.35  68.00  30.00  184
 41  ω     30.00  57.00   0.50    1.29    --   96.35 -50.00 150.00   54
 42  ω     99.00 160.00   0.50    1.29    --   96.35 117.00 150.00  122
 43  ω     83.00 164.00   0.50    1.29    --   96.35  33.00-180.00  162
 44  ω     28.00  68.00   0.50    1.29    --   96.35 -59.00 -90.00   80
 45  ω    105.00 170.00   0.50    1.29    --   96.35  96.00   0.00  130
 46  ω     44.00 127.00   0.50    1.29    --   96.35-145.00  30.00  166
 47  ω     29.00  83.00   0.50    1.29    --   96.35 -68.00 150.00  108
 48  ω     83.00 164.00   0.50    1.29    --   96.35  33.00-120.00  162
 49  ω     28.00  68.00   0.50    1.29    --   96.35 -59.00  90.00   80
 50  ω     28.00 105.00   0.50    1.29    --   96.35 -77.00-150.00  154
 51  ω     23.00 106.00   0.50    1.29    --   96.35 -96.00-150.00  166
 52  ω     28.00  68.00   0.50    1.29    --   96.35 -59.00  60.00   80
 53  ω     33.00 110.00   0.50    1.29    --   96.35-117.00  30.00  154
 54  ω     28.00 105.00   0.50    1.29    --   96.35 -77.00  60.00  154
 55  ω     83.00 164.00   0.50    1.29    --   96.35  33.00 -30.00  162
 56  ω     33.00 110.00   0.50    1.29    --   96.35-117.00 120.00  154
 57  ω     29.00  83.00   0.50    1.29    --   96.35 -68.00-120.00  108
 58  ω   -109.00 -14.00   0.50    0.32    --  -40.58 -77.00 -60.00  190
 59  ω   -109.00 -14.00   0.50    0.32    --  -40.58 -77.00  30.00  190
 60  ω    -78.00   4.00   0.50    0.32    --  -40.58 104.00-150.00  164
 61  ω   -109.00 -14.00   0.50    0.32    --  -40.58 -77.00 120.00  190
 62  ω   -109.00 -14.00   0.50    0.32    --  -40.58 -77.00 -30.00  190
 63  ω   -109.00 -14.00   0.50    0.32    --  -40.58 -77.00  60.00  190
 64  ω   -109.00 -14.00   0.50    0.32    --  -40.58 -77.00 -90.00  190
 65  ω   -109.00 -14.00   0.50    0.32    --  -40.58 -77.00-180.00  190
 66  ω     10.00  43.00   0.50    0.32    --   40.58  87.00 -97.24   66
 67  ω     14.00 109.00   0.50    0.32    --   40.58  77.00   0.00  190
 68  ω    -29.00  31.00   0.50    0.32    --   40.58 -25.00-180.00  120
 69  ω     12.00  43.00   0.50    0.32    --   40.58  83.00-155.58   62
 70  ω     11.00  43.00   0.50    0.32    --   40.58  86.00 159.19   64
 71  ω     25.00 107.00   0.50    0.32    --   40.58  38.00-120.00  164
 72  ω     18.00 108.00   0.50    0.32    --   40.58  64.00 120.00  180
 73  ω      9.00  42.00   0.50    0.32    --   40.58  91.00 124.55   66
 74  ω     10.00  43.00   0.50    0.32    --   40.58  87.00  45.43   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1268883000
_diffrn_orient_matrix_UB_12      -0.0766859000
_diffrn_orient_matrix_UB_13      0.0213023000
_diffrn_orient_matrix_UB_21      -0.0045224000
_diffrn_orient_matrix_UB_22      0.0232349000
_diffrn_orient_matrix_UB_23      0.0839790000
_diffrn_orient_matrix_UB_31      -0.1169533000
_diffrn_orient_matrix_UB_32      0.0853148000
_diffrn_orient_matrix_UB_33      -0.0064839000
_diffrn_oxdiff_ac3_digest_hkl    418fd467e7a25680b57a73ba6d2b6399f1f0c9
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.580
_reflns_Friedel_fraction_full    0.581
_reflns_Friedel_fraction_max     0.575
_reflns_number_gt                11549
_reflns_number_total             12102
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.701
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 3851 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         12102
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.058
_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)+(0.1224P)²+8.0509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C87(H87A,H87B), C81(H81A,H81B), C96(H96A,H96B), C93(H93A,
 H93B), C83(H83A,H83B), C109(H10K,H10L), C84(H84A,H84B), C102(H10D,H10E),
 C100(H10F,H10G), C107(H10M,H10N), C91(H91A,H91B), C98(H98A,H98B), C89(H89A,
 H89B), C105(H10R,H10S), C111(H11M,H11N)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C4(H4), C24(H24), C6(H6), C51(H51), C5(H5), C55(H55), C28(H28),
 C25(H25), C33(H33), C13(H13), C40(H40), C27(H27), C32(H32), C26(H26), C52(H52),
  C53(H53), C7(H7), C42(H42), C14(H14), C41(H41), C54(H54), C17(H17), C44(H44),
 C15(H15), C43(H43), C34(H34), C16(H16)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C46(H46A,H46B,H46C), C22(H22A,H22B,H22C), C82(H82A,H82B,
 H82C), C97(H97A,H97B,H97C), C110(H11G,H11H,H11I), C103(H10A,H10B,H10C),
 C19(H19A,H19B,H19C), C80(H80A,H80B,H80C), C49(H49A,H49B,H49C), C90(H90A,H90B,
 H90C), C101(H10H,H10I,H10J), C108(H10O,H10P,H10Q), C99(H99A,H99B,H99C),
 C85(H85A,H85B,H85C), C88(H88A,H88B,H88C), C94(H94A,H94B,H94C), C113(H11D,H11E,
 H11F), C38(H38A,H38B,H38C), C112(H11J,H11K,H11L), C92(H92A,H92B,H92C),
 C106(H10T,H10U,H10V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.76370(12) 0.83802(9) 0.28309(7) 0.0147(3) Uani 1 1 d . . . . .
Fe2 Fe 0.24003(12) 0.35583(9) 0.71808(7) 0.0148(3) Uani 1 1 d . . . . .
Cl76 Cl -0.0224(2) 0.34164(16) 0.72321(11) 0.0211(5) Uani 1 1 d . . . . .
Cl75 Cl 1.0271(2) 0.81808(16) 0.27954(12) 0.0209(5) Uani 1 1 d . . . . .
O73 O 0.2729(7) 0.1740(5) 0.9000(3) 0.0200(13) Uani 1 1 d . . . . .
O74 O 0.3542(8) 0.0952(5) 0.6160(4) 0.0251(15) Uani 1 1 d . . . . .
O69 O 0.7360(7) 0.6669(5) 0.1020(3) 0.0204(13) Uani 1 1 d . . . . .
O72 O 0.2661(7) 0.5155(5) 0.9051(3) 0.0216(14) Uani 1 1 d . . . . .
O71 O 0.3280(7) 0.6286(5) 0.6238(4) 0.0234(14) Uani 1 1 d . . . . .
O68 O 0.7360(7) 1.0093(5) 0.0954(3) 0.0231(14) Uani 1 1 d . . . . .
O70 O 0.6662(8) 0.5722(5) 0.3857(4) 0.0235(14) Uani 1 1 d . . . . .
N62 N 0.3132(8) 0.2660(5) 0.6405(4) 0.0165(15) Uani 1 1 d . . . . .
N95 N 0.7059(8) 0.2825(5) 0.9688(4) 0.0170(14) Uani 1 1 d . . . . .
N65 N 0.2406(8) 0.3457(5) 0.8922(4) 0.0160(15) Uani 1 1 d . . . . .
N78 N 0.2982(8) 0.7799(6) 0.0322(4) 0.0203(15) Uani 1 1 d . . . . .
N59 N 0.7344(8) 0.9430(5) 0.2155(4) 0.0174(15) Uani 1 1 d . . . . .
O67 O 0.6736(8) 1.1076(5) 0.3763(4) 0.0272(15) Uani 1 1 d . . . . .
N57 N 0.6957(8) 0.7444(6) 0.3614(4) 0.0171(15) Uani 1 1 d . . . . .
N86 N 0.8587(8) 0.3540(6) 0.4949(4) 0.0191(16) Uani 1 1 d . . . . .
N61 N 0.7265(8) 0.7331(5) 0.2193(4) 0.0135(14) Uani 1 1 d . . . . .
N63 N 0.2913(8) 0.4562(6) 0.6434(4) 0.0179(16) Uani 1 1 d . . . . .
N64 N 0.2674(8) 0.4577(5) 0.7857(4) 0.0163(15) Uani 1 1 d . . . . .
C45 C 0.2600(10) 0.4468(7) 0.8605(5) 0.0184(18) Uani 1 1 d . . . . .
N104 N 0.1310(8) -0.1403(6) 0.5079(4) 0.0196(16) Uani 1 1 d . . . . .
N60 N 0.7631(8) 0.8377(5) 0.1083(4) 0.0157(15) Uani 1 1 d . . . . .
N66 N 0.2833(8) 0.2489(5) 0.7825(4) 0.0169(15) Uani 1 1 d . . . . .
C23 C 0.5655(10) 0.5810(7) 0.2405(5) 0.0164(18) Uani 1 1 d . . . . .
C31 C 0.3729(10) 0.2635(7) 0.4989(5) 0.0178(18) Uani 1 1 d . . . . .
H31 H 0.380545 0.191459 0.497442 0.021 Uiso 1 1 calc R U . . .
C47 C 0.2671(9) 0.2502(7) 0.8585(5) 0.0164(18) Uani 1 1 d . . . . .
C4 C 0.6322(10) 0.7346(7) 0.5030(5) 0.0193(19) Uani 1 1 d . . . . .
H4 H 0.630843 0.662457 0.505246 0.023 Uiso 1 1 calc R U . . .
C21 C 0.7083(10) 0.6320(7) 0.2558(5) 0.0162(17) Uani 1 1 d . . . . .
C56 C 0.3294(10) 0.1679(7) 0.6586(5) 0.0199(19) Uani 1 1 d . . . . .
C11 C 0.5509(11) 1.0875(7) 0.2362(6) 0.024(2) Uani 1 1 d . . . . .
H11A H 0.523797 1.146141 0.268331 0.036 Uiso 1 1 calc R U . . .
H11B H 0.477244 1.034036 0.249906 0.036 Uiso 1 1 calc R U . . .
H11C H 0.552238 1.108238 0.183253 0.036 Uiso 1 1 calc R U . . .
C46 C 0.2074(11) 0.3443(8) 0.9748(5) 0.022(2) Uani 1 1 d . . . . .
H46A H 0.298130 0.360141 0.995496 0.033 Uiso 1 1 calc R U . . .
H46B H 0.172700 0.276835 0.993020 0.033 Uiso 1 1 calc R U . . .
H46C H 0.128981 0.395174 0.991051 0.033 Uiso 1 1 calc R U . . .
C79 C 0.1794(10) 0.7175(8) 0.0037(5) 0.025(2) Uani 1 1 d . . . . .
H79A H 0.093450 0.762817 -0.003069 0.030 Uiso 1 1 calc R U . . .
H79B H 0.221678 0.691117 -0.046463 0.030 Uiso 1 1 calc R U . . .
C87 C 0.8720(11) 0.2661(7) 0.5505(5) 0.023(2) Uani 1 1 d . . . . .
H87A H 0.966396 0.227985 0.533638 0.028 Uiso 1 1 calc R U . . .
H87B H 0.878755 0.294107 0.600416 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6675(9) 0.7855(6) 0.4342(5) 0.0160(18) Uani 1 1 d . . . . .
C22 C 0.8514(10) 0.5663(7) 0.2360(5) 0.0183(18) Uani 1 1 d . . . . .
H22A H 0.864806 0.549765 0.182414 0.027 Uiso 1 1 calc R U . . .
H22B H 0.842322 0.503481 0.266637 0.027 Uiso 1 1 calc R U . . .
H22C H 0.938161 0.603997 0.246224 0.027 Uiso 1 1 calc R U . . .
C36 C 0.3041(10) 0.5536(7) 0.6650(5) 0.0191(19) Uani 1 1 d . . . . .
C24 C 0.4325(10) 0.6371(6) 0.2465(5) 0.0179(17) Uani 1 1 d . . . . .
H24 H 0.433996 0.707860 0.255221 0.021 Uiso 1 1 calc R U . . .
C82 C 0.5102(10) 0.6608(7) -0.0271(5) 0.026(2) Uani 1 1 d . . . . .
H82A H 0.548442 0.710506 -0.066608 0.039 Uiso 1 1 calc R U . . .
H82B H 0.437185 0.617600 -0.045446 0.039 Uiso 1 1 calc R U . . .
H82C H 0.593534 0.618517 -0.014095 0.039 Uiso 1 1 calc R U . . .
C35 C 0.3253(9) 0.4199(7) 0.5693(5) 0.0182(18) Uani 1 1 d . . . . .
C12 C 0.8342(11) 1.1195(7) 0.2189(5) 0.0204(19) Uani 1 1 d . . . . .
C6 C 0.5980(10) 0.8953(8) 0.5666(5) 0.023(2) Uani 1 1 d . . . . .
H6 H 0.574113 0.931400 0.612107 0.028 Uiso 1 1 calc R U . . .
C81 C 0.4348(10) 0.7163(7) 0.0427(5) 0.0210(18) Uani 1 1 d . . . . .
H81A H 0.405393 0.665307 0.083529 0.025 Uiso 1 1 calc R U . . .
H81B H 0.509258 0.760950 0.059575 0.025 Uiso 1 1 calc R U . . .
C96 C 0.8238(10) 0.2161(7) 0.9979(5) 0.0227(19) Uani 1 1 d . . . . .
H96A H 0.780557 0.186970 1.047691 0.027 Uiso 1 1 calc R U . . .
H96B H 0.908226 0.259355 1.005522 0.027 Uiso 1 1 calc R U . . .
C51 C 0.4659(10) -0.0052(7) 0.7794(5) 0.0243(19) Uani 1 1 d . . . . .
H51 H 0.378802 -0.045569 0.785348 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6696(10) 0.8939(7) 0.4317(5) 0.0189(19) Uani 1 1 d . . . . .
C5 C 0.5989(10) 0.7895(7) 0.5687(5) 0.022(2) Uani 1 1 d . . . . .
H5 H 0.576393 0.754374 0.615888 0.026 Uiso 1 1 calc R U . . .
C93 C 0.8494(11) 0.3166(8) 0.4165(5) 0.026(2) Uani 1 1 d . . . . .
H93A H 0.840221 0.376101 0.382590 0.032 Uiso 1 1 calc R U . . .
H93B H 0.757371 0.276384 0.418823 0.032 Uiso 1 1 calc R U . . .
C83 C 0.2335(10) 0.8226(7) 0.1087(5) 0.0221(19) Uani 1 1 d . . . . .
H83A H 0.136523 0.856765 0.104322 0.026 Uiso 1 1 calc R U . . .
H83B H 0.212898 0.765174 0.145307 0.026 Uiso 1 1 calc R U . . .
C39 C 0.1631(10) 0.6348(7) 0.7799(5) 0.0181(18) Uani 1 1 d . . . . .
C97 C 0.8850(10) 0.1299(7) 0.9471(5) 0.0251(19) Uani 1 1 d . . . . .
H97A H 0.930285 0.157657 0.897820 0.038 Uiso 1 1 calc R U . . .
H97B H 0.803223 0.084834 0.940559 0.038 Uiso 1 1 calc R U . . .
H97C H 0.960990 0.091373 0.970007 0.038 Uiso 1 1 calc R U . . .
N58 N 0.7044(9) 0.9353(6) 0.3574(4) 0.0188(16) Uani 1 1 d . . . . .
C109 C 0.2760(11) -0.2009(8) 0.4895(5) 0.024(2) Uani 1 1 d . . . . .
H10K H 0.360876 -0.154672 0.489692 0.029 Uiso 1 1 calc R U . . .
H10L H 0.280541 -0.252871 0.530007 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6861(10) 0.6469(7) 0.3429(5) 0.0164(18) Uani 1 1 d . . . . .
C10 C 0.7077(10) 1.0469(7) 0.2472(5) 0.0193(18) Uani 1 1 d . . . . .
C55 C 0.5838(10) 0.1555(7) 0.7541(5) 0.0193(18) Uani 1 1 d . . . . .
H55 H 0.577555 0.226257 0.742846 0.023 Uiso 1 1 calc R U . . .
C28 C 0.5587(10) 0.4771(7) 0.2281(5) 0.0219(19) Uani 1 1 d . . . . .
H28 H 0.647564 0.436433 0.224683 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2982(10) 0.5927(7) 0.2401(5) 0.0225(19) Uani 1 1 d . . . . .
H25 H 0.209159 0.633174 0.244246 0.027 Uiso 1 1 calc R U . . .
C84 C 0.3436(11) 0.8649(7) -0.0252(5) 0.023(2) Uani 1 1 d . . . . .
H84A H 0.374014 0.834400 -0.075213 0.028 Uiso 1 1 calc R U . . .
H84B H 0.432386 0.898348 -0.011592 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3892(10) 0.4266(7) 0.4334(5) 0.0216(19) Uani 1 1 d . . . . .
H33 H 0.406522 0.465123 0.387565 0.026 Uiso 1 1 calc R U . . .
C37 C 0.2925(10) 0.5615(6) 0.7524(5) 0.0187(19) Uani 1 1 d . . . . .
C110 C 0.2962(11) -0.2533(8) 0.4150(6) 0.025(2) Uani 1 1 d . . . . .
H11G H 0.304859 -0.202232 0.373932 0.038 Uiso 1 1 calc R U . . .
H11H H 0.209492 -0.295881 0.412665 0.038 Uiso 1 1 calc R U . . .
H11I H 0.387368 -0.295808 0.409930 0.038 Uiso 1 1 calc R U . . .
C103 C 0.4927(10) 0.1645(7) 1.0285(5) 0.027(2) Uani 1 1 d . . . . .
H10A H 0.405681 0.128806 1.016360 0.041 Uiso 1 1 calc R U . . .
H10B H 0.459801 0.213246 1.068206 0.041 Uiso 1 1 calc R U . . .
H10C H 0.563231 0.115151 1.045976 0.041 Uiso 1 1 calc R U . . .
C30 C 0.3358(9) 0.3124(7) 0.5677(5) 0.0174(18) Uani 1 1 d . . . . .
C102 C 0.5697(10) 0.2208(7) 0.9581(5) 0.0215(19) Uani 1 1 d . . . . .
H10D H 0.495367 0.267258 0.939476 0.026 Uiso 1 1 calc R U . . .
H10E H 0.601695 0.170509 0.918537 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8089(11) 1.2219(7) 0.2100(5) 0.0227(19) Uani 1 1 d . . . . .
H13 H 0.710059 1.249134 0.221420 0.027 Uiso 1 1 calc R U . . .
C40 C 0.1825(11) 0.7386(7) 0.7827(5) 0.027(2) Uani 1 1 d . . . . .
H40 H 0.278975 0.766365 0.767292 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7920(10) 0.8418(7) 0.0254(5) 0.021(2) Uani 1 1 d . . . . .
H19A H 0.831473 0.775874 0.006647 0.032 Uiso 1 1 calc R U . . .
H19B H 0.865396 0.894508 0.008277 0.032 Uiso 1 1 calc R U . . .
H19C H 0.698403 0.857917 0.006069 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4239(11) 0.4319(7) 0.2207(5) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.421898 0.361454 0.210846 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3986(10) 0.3227(7) 0.4319(5) 0.022(2) Uani 1 1 d . . . . .
H32 H 0.422920 0.290136 0.384826 0.026 Uiso 1 1 calc R U . . .
C80 C 0.1223(11) 0.6285(7) 0.0551(6) 0.028(2) Uani 1 1 d . . . . .
H80A H 0.052985 0.589105 0.030851 0.043 Uiso 1 1 calc R U . . .
H80B H 0.069926 0.654110 0.103029 0.043 Uiso 1 1 calc R U . . .
H80C H 0.207017 0.584957 0.064485 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2922(10) 0.4898(7) 0.2276(5) 0.026(2) Uani 1 1 d . . . . .
H26 H 0.199524 0.459169 0.223776 0.032 Uiso 1 1 calc R U . . .
C100 C 0.7691(10) 0.3307(7) 0.8930(5) 0.0206(19) Uani 1 1 d . . . . .
H10F H 0.863133 0.365015 0.898385 0.025 Uiso 1 1 calc R U . . .
H10G H 0.795284 0.275782 0.856404 0.025 Uiso 1 1 calc R U . . .
C52 C 0.6037(11) -0.0496(7) 0.7893(6) 0.030(2) Uani 1 1 d . . . . .
H52 H 0.609945 -0.120002 0.801542 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7415(9) 0.7398(7) 0.1428(5) 0.0164(18) Uani 1 1 d . . . . .
C9 C 0.6946(10) 1.0335(7) 0.3360(5) 0.0172(18) Uani 1 1 d . . . . .
C107 C -0.0038(11) -0.2093(8) 0.5162(6) 0.029(2) Uani 1 1 d . . . . .
H10M H -0.096063 -0.166446 0.523496 0.035 Uiso 1 1 calc R U . . .
H10N H -0.001565 -0.245869 0.468544 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7439(10) 0.9378(7) 0.1398(5) 0.0180(18) Uani 1 1 d . . . . .
C49 C 0.1724(10) 0.0813(7) 0.7659(5) 0.0188(19) Uani 1 1 d . . . . .
H49A H 0.184701 0.021287 0.734219 0.028 Uiso 1 1 calc R U . . .
H49B H 0.082456 0.119765 0.756925 0.028 Uiso 1 1 calc R U . . .
H49C H 0.161973 0.059936 0.819069 0.028 Uiso 1 1 calc R U . . .
C53 C 0.7331(10) 0.0096(8) 0.7810(5) 0.027(2) Uani 1 1 d . . . . .
H53 H 0.827098 -0.020060 0.787599 0.033 Uiso 1 1 calc R U . . .
C50 C 0.4558(10) 0.0973(7) 0.7611(5) 0.0176(18) Uani 1 1 d . . . . .
C48 C 0.3084(9) 0.1479(6) 0.7463(5) 0.0152(17) Uani 1 1 d . . . . .
C90 C 0.6969(12) 0.4557(9) 0.5989(6) 0.033(2) Uani 1 1 d . . . . .
H90A H 0.774563 0.505649 0.601936 0.050 Uiso 1 1 calc R U . . .
H90B H 0.706027 0.399725 0.635019 0.050 Uiso 1 1 calc R U . . .
H90C H 0.597851 0.488330 0.610894 0.050 Uiso 1 1 calc R U . . .
C101 C 0.6683(11) 0.4065(8) 0.8602(5) 0.027(2) Uani 1 1 d . . . . .
H10H H 0.722808 0.437365 0.814016 0.040 Uiso 1 1 calc R U . . .
H10I H 0.636366 0.459511 0.896893 0.040 Uiso 1 1 calc R U . . .
H10J H 0.580040 0.371908 0.848465 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6318(10) 0.9485(7) 0.4984(5) 0.0201(19) Uani 1 1 d . . . . .
H7 H 0.629423 1.020647 0.496949 0.024 Uiso 1 1 calc R U . . .
C42 C -0.0801(11) 0.7633(7) 0.8307(5) 0.029(2) Uani 1 1 d . . . . .
H42 H -0.161658 0.806937 0.849451 0.035 Uiso 1 1 calc R U . . .
C91 C 0.9952(11) 0.4188(7) 0.4940(6) 0.024(2) Uani 1 1 d . . . . .
H91A H 1.086039 0.375258 0.482081 0.029 Uiso 1 1 calc R U . . .
H91B H 0.994254 0.445395 0.545148 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9285(12) 1.2864(7) 0.1839(6) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.909568 1.357060 0.177216 0.036 Uiso 1 1 calc R U . . .
C41 C 0.0616(12) 0.8025(8) 0.8082(6) 0.032(2) Uani 1 1 d . . . . .
H41 H 0.076097 0.873556 0.810098 0.038 Uiso 1 1 calc R U . . .
C108 C -0.0127(13) -0.2863(10) 0.5803(8) 0.047(3) Uani 1 1 d . . . . .
H10O H 0.077168 -0.330125 0.573290 0.070 Uiso 1 1 calc R U . . .
H10P H -0.101722 -0.327760 0.581065 0.070 Uiso 1 1 calc R U . . .
H10Q H -0.019286 -0.251033 0.628095 0.070 Uiso 1 1 calc R U . . .
C54 C 0.7210(10) 0.1112(7) 0.7633(5) 0.025(2) Uani 1 1 d . . . . .
H54 H 0.807871 0.151829 0.757168 0.030 Uiso 1 1 calc R U . . .
C99 C 0.7724(11) 0.4446(8) 1.0331(6) 0.029(2) Uani 1 1 d . . . . .
H99A H 0.806135 0.475899 0.983427 0.043 Uiso 1 1 calc R U . . .
H99B H 0.857978 0.412023 1.052214 0.043 Uiso 1 1 calc R U . . .
H99C H 0.728378 0.496978 1.068049 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9808(11) 1.0818(7) 0.2045(6) 0.028(2) Uani 1 1 d . . . . .
H17 H 1.000644 1.011535 0.212323 0.033 Uiso 1 1 calc R U . . .
C85 C 0.2232(12) 0.9458(8) -0.0321(6) 0.033(2) Uani 1 1 d . . . . .
H85A H 0.265156 1.000060 -0.066967 0.049 Uiso 1 1 calc R U . . .
H85B H 0.187788 0.974109 0.017542 0.049 Uiso 1 1 calc R U . . .
H85C H 0.139124 0.915251 -0.051416 0.049 Uiso 1 1 calc R U . . .
C98 C 0.6553(10) 0.3653(7) 1.0264(5) 0.023(2) Uani 1 1 d . . . . .
H98A H 0.565302 0.400297 1.012336 0.028 Uiso 1 1 calc R U . . .
H98B H 0.625730 0.332212 1.076509 0.028 Uiso 1 1 calc R U . . .
C88 C 0.7449(14) 0.1938(8) 0.5590(6) 0.035(3) Uani 1 1 d . . . . .
H88A H 0.740688 0.162422 0.510503 0.053 Uiso 1 1 calc R U . . .
H88B H 0.650632 0.230615 0.575554 0.053 Uiso 1 1 calc R U . . .
H88C H 0.760015 0.140825 0.596621 0.053 Uiso 1 1 calc R U . . .
C94 C 0.9851(13) 0.2508(10) 0.3822(6) 0.039(3) Uani 1 1 d . . . . .
H94A H 0.967372 0.224852 0.333731 0.058 Uiso 1 1 calc R U . . .
H94B H 0.998819 0.193654 0.416659 0.058 Uiso 1 1 calc R U . . .
H94C H 1.075397 0.292130 0.374336 0.058 Uiso 1 1 calc R U . . .
C89 C 0.7162(10) 0.4144(7) 0.5191(6) 0.024(2) Uani 1 1 d . . . . .
H89A H 0.629966 0.370734 0.515245 0.029 Uiso 1 1 calc R U . . .
H89B H 0.712421 0.472384 0.483139 0.029 Uiso 1 1 calc R U . . .
C113 C 0.3320(11) 0.8973(8) 0.1403(5) 0.030(2) Uani 1 1 d . . . . .
H11D H 0.357030 0.953254 0.103757 0.044 Uiso 1 1 calc R U . . .
H11E H 0.424304 0.862574 0.150066 0.044 Uiso 1 1 calc R U . . .
H11F H 0.278221 0.924280 0.187479 0.044 Uiso 1 1 calc R U . . .
C44 C 0.0193(11) 0.5961(8) 0.7999(6) 0.030(2) Uani 1 1 d . . . . .
H44 H 0.003292 0.525499 0.796072 0.036 Uiso 1 1 calc R U . . .
C15 C 1.0721(12) 1.2489(8) 0.1681(5) 0.031(2) Uani 1 1 d . . . . .
H15 H 1.152465 1.292912 0.150105 0.038 Uiso 1 1 calc R U . . .
C43 C -0.1014(12) 0.6611(8) 0.8257(7) 0.039(3) Uani 1 1 d . . . . .
H43 H -0.198772 0.634255 0.839776 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3544(9) 0.4765(7) 0.5020(5) 0.0179(18) Uani 1 1 d . . . . .
H34 H 0.350466 0.548577 0.502698 0.022 Uiso 1 1 calc R U . . .
C105 C 0.1380(12) -0.0867(9) 0.5812(6) 0.033(2) Uani 1 1 d . . . . .
H10R H 0.146446 -0.138445 0.621334 0.040 Uiso 1 1 calc R U . . .
H10S H 0.229475 -0.045292 0.574838 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4469(10) 0.6025(7) 0.7643(5) 0.0207(19) Uani 1 1 d . . . . .
H38A H 0.526097 0.553720 0.744921 0.031 Uiso 1 1 calc R U . . .
H38B H 0.447370 0.611804 0.818208 0.031 Uiso 1 1 calc R U . . .
H38C H 0.464487 0.667737 0.737195 0.031 Uiso 1 1 calc R U . . .
C112 C 0.2396(15) 0.0109(10) 0.4258(8) 0.048(3) Uani 1 1 d . . . . .
H11J H 0.222780 0.053456 0.382198 0.072 Uiso 1 1 calc R U . . .
H11K H 0.334708 -0.026760 0.413756 0.072 Uiso 1 1 calc R U . . .
H11L H 0.243379 0.053931 0.469117 0.072 Uiso 1 1 calc R U . . .
C16 C 1.0987(12) 1.1470(8) 0.1786(6) 0.037(2) Uani 1 1 d . . . . .
H16 H 1.198144 1.120433 0.168079 0.044 Uiso 1 1 calc R U . . .
C111 C 0.1103(12) -0.0648(7) 0.4451(6) 0.029(2) Uani 1 1 d . . . . .
H11M H 0.015671 -0.026047 0.459899 0.034 Uiso 1 1 calc R U . . .
H11N H 0.100419 -0.102661 0.399279 0.034 Uiso 1 1 calc R U . . .
C92 C 1.0055(13) 0.5074(9) 0.4381(8) 0.045(3) Uani 1 1 d . . . . .
H92A H 1.008782 0.481871 0.387021 0.068 Uiso 1 1 calc R U . . .
H92B H 1.096642 0.545282 0.440609 0.068 Uiso 1 1 calc R U . . .
H92C H 0.917661 0.552285 0.450317 0.068 Uiso 1 1 calc R U . . .
C106 C 0.0028(14) -0.0183(12) 0.6064(8) 0.056(4) Uani 1 1 d . . . . .
H10T H -0.011769 0.029530 0.565262 0.084 Uiso 1 1 calc R U . . .
H10U H 0.019691 0.019607 0.650460 0.084 Uiso 1 1 calc R U . . .
H10V H -0.086527 -0.059823 0.619584 0.084 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 Cl75 2.380(2) . ?
Fe1 N59 1.857(7) . ?
Fe1 N57 1.884(7) . ?
Fe1 N61 1.886(7) . ?
Fe1 N58 1.883(8) . ?
Fe2 Cl76 2.370(2) . ?
Fe2 N62 1.882(7) . ?
Fe2 N63 1.870(7) . ?
Fe2 N64 1.879(7) . ?
Fe2 N66 1.873(8) . ?
O73 C47 1.241(11) . ?
O74 C56 1.236(11) . ?
O69 C20 1.229(11) . ?
O72 C45 1.231(11) . ?
O71 C36 1.220(11) . ?
O68 C18 1.225(11) . ?
O70 C29 1.230(11) . ?
N62 C56 1.334(12) . ?
N62 C30 1.416(11) . ?
N95 C96 1.510(11) . ?
N95 C102 1.528(10) . ?
N95 C100 1.521(10) . ?
N95 C98 1.535(11) . ?
N65 C45 1.438(11) . ?
N65 C47 1.410(11) . ?
N65 C46 1.467(11) . ?
N78 C79 1.523(11) . ?
N78 C81 1.510(11) . ?
N78 C83 1.523(11) . ?
N78 C84 1.520(11) . ?
N59 C10 1.496(11) . ?
N59 C18 1.353(12) . ?
O67 C9 1.224(11) . ?
N57 C3 1.411(11) . ?
N57 C29 1.342(11) . ?
N86 C87 1.524(12) . ?
N86 C93 1.518(12) . ?
N86 C91 1.512(11) . ?
N86 C89 1.510(12) . ?
N61 C21 1.469(11) . ?
N61 C20 1.359(11) . ?
N63 C36 1.363(12) . ?
N63 C35 1.413(11) . ?
N64 C45 1.338(12) . ?
N64 C37 1.485(10) . ?
N104 C109 1.516(12) . ?
N104 C107 1.521(11) . ?
N104 C105 1.520(12) . ?
N104 C111 1.514(12) . ?
N60 C19 1.470(11) . ?
N60 C20 1.420(11) . ?
N60 C18 1.444(11) . ?
N66 C47 1.349(11) . ?
N66 C48 1.493(11) . ?
C23 C21 1.533(12) . ?
C23 C24 1.388(12) . ?
C23 C28 1.396(12) . ?
C31 H31 0.9500 . ?
C31 C30 1.399(12) . ?
C31 C32 1.409(13) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(12) . ?
C4 C5 1.390(13) . ?
C21 C22 1.541(12) . ?
C21 C29 1.563(12) . ?
C56 C48 1.571(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.543(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.521(13) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.494(13) . ?
C3 C8 1.427(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C36 C37 1.562(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(12) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C81 1.527(12) . ?
C35 C30 1.417(13) . ?
C35 C34 1.395(12) . ?
C12 C10 1.524(12) . ?
C12 C13 1.371(13) . ?
C12 C17 1.392(14) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(14) . ?
C6 C7 1.389(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.516(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.398(13) . ?
C51 C50 1.385(13) . ?
C8 N58 1.419(11) . ?
C8 C7 1.406(13) . ?
C5 H5 0.9500 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.544(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C113 1.518(13) . ?
C39 C37 1.529(13) . ?
C39 C40 1.386(13) . ?
C39 C44 1.397(13) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
N58 C9 1.344(12) . ?
C109 H10K 0.9900 . ?
C109 H10L 0.9900 . ?
C109 C110 1.505(13) . ?
C10 C9 1.585(12) . ?
C55 H55 0.9500 . ?
C55 C50 1.389(12) . ?
C55 C54 1.391(13) . ?
C28 H28 0.9500 . ?
C28 C27 1.393(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.523(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.369(14) . ?
C33 C34 1.400(13) . ?
C37 C38 1.553(12) . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C110 H11I 0.9800 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C103 C102 1.526(12) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.404(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.390(14) . ?
C32 H32 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C26 H26 0.9500 . ?
C100 H10F 0.9900 . ?
C100 H10G 0.9900 . ?
C100 C101 1.506(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.406(14) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.507(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.516(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.373(14) . ?
C50 C48 1.534(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C89 1.530(14) . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C101 H10J 0.9800 . ?
C7 H7 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.387(14) . ?
C42 C43 1.370(15) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.515(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(15) . ?
C41 H41 0.9500 . ?
C108 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C54 H54 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C98 1.523(12) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(13) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.400(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(15) . ?
C43 H43 0.9500 . ?
C34 H34 0.9500 . ?
C105 H10R 0.9900 . ?
C105 H10S 0.9900 . ?
C105 C106 1.520(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C112 C111 1.544(15) . ?
C16 H16 0.9500 . ?
C111 H11M 0.9900 . ?
C111 H11N 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C106 H10T 0.9800 . ?
C106 H10U 0.9800 . ?
C106 H10V 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N59 Fe1 Cl75 106.9(2) . . ?
N59 Fe1 N57 152.8(3) . . ?
N59 Fe1 N61 95.3(3) . . ?
N59 Fe1 N58 84.6(3) . . ?
N57 Fe1 Cl75 99.9(2) . . ?
N57 Fe1 N61 84.4(3) . . ?
N61 Fe1 Cl75 100.8(2) . . ?
N58 Fe1 Cl75 104.8(2) . . ?
N58 Fe1 N57 83.8(3) . . ?
N58 Fe1 N61 153.3(3) . . ?
N62 Fe2 Cl76 101.5(2) . . ?
N63 Fe2 Cl76 103.4(2) . . ?
N63 Fe2 N62 83.9(3) . . ?
N63 Fe2 N64 84.9(3) . . ?
N63 Fe2 N66 153.8(3) . . ?
N64 Fe2 Cl76 106.2(2) . . ?
N64 Fe2 N62 151.9(3) . . ?
N66 Fe2 Cl76 101.9(2) . . ?
N66 Fe2 N62 84.5(3) . . ?
N66 Fe2 N64 94.4(3) . . ?
C56 N62 Fe2 118.3(6) . . ?
C56 N62 C30 127.8(8) . . ?
C30 N62 Fe2 113.8(6) . . ?
C96 N95 C102 111.2(6) . . ?
C96 N95 C100 110.2(6) . . ?
C96 N95 C98 108.7(7) . . ?
C102 N95 C98 108.8(6) . . ?
C100 N95 C102 107.9(6) . . ?
C100 N95 C98 110.1(7) . . ?
C45 N65 C46 112.5(7) . . ?
C47 N65 C45 130.9(7) . . ?
C47 N65 C46 115.9(7) . . ?
C79 N78 C83 109.2(7) . . ?
C81 N78 C79 111.9(7) . . ?
C81 N78 C83 107.4(7) . . ?
C81 N78 C84 109.3(7) . . ?
C84 N78 C79 108.0(7) . . ?
C84 N78 C83 111.0(7) . . ?
C10 N59 Fe1 116.7(6) . . ?
C18 N59 Fe1 127.4(6) . . ?
C18 N59 C10 115.7(7) . . ?
C3 N57 Fe1 115.0(6) . . ?
C29 N57 Fe1 117.4(6) . . ?
C29 N57 C3 127.6(8) . . ?
C93 N86 C87 111.6(7) . . ?
C91 N86 C87 106.9(7) . . ?
C91 N86 C93 110.8(7) . . ?
C89 N86 C87 110.2(7) . . ?
C89 N86 C93 106.3(7) . . ?
C89 N86 C91 111.1(7) . . ?
C21 N61 Fe1 114.9(5) . . ?
C20 N61 Fe1 125.7(6) . . ?
C20 N61 C21 118.3(7) . . ?
C36 N63 Fe2 118.6(6) . . ?
C36 N63 C35 126.4(8) . . ?
C35 N63 Fe2 114.8(6) . . ?
C45 N64 Fe2 126.7(6) . . ?
C45 N64 C37 117.4(7) . . ?
C37 N64 Fe2 115.9(6) . . ?
O72 C45 N65 116.7(8) . . ?
O72 C45 N64 126.1(8) . . ?
N64 C45 N65 117.1(8) . . ?
C109 N104 C107 111.0(7) . . ?
C109 N104 C105 106.8(7) . . ?
C105 N104 C107 110.7(7) . . ?
C111 N104 C109 111.5(7) . . ?
C111 N104 C107 105.8(7) . . ?
C111 N104 C105 111.2(8) . . ?
C20 N60 C19 116.4(7) . . ?
C20 N60 C18 131.1(7) . . ?
C18 N60 C19 112.0(7) . . ?
C47 N66 Fe2 126.6(6) . . ?
C47 N66 C48 117.3(7) . . ?
C48 N66 Fe2 114.9(5) . . ?
C24 C23 C21 119.3(8) . . ?
C24 C23 C28 117.5(8) . . ?
C28 C23 C21 122.8(8) . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 118.9(8) . . ?
C32 C31 H31 120.5 . . ?
O73 C47 N65 118.4(8) . . ?
O73 C47 N66 124.8(8) . . ?
N66 C47 N65 116.9(8) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(9) . . ?
C5 C4 H4 120.1 . . ?
N61 C21 C23 111.9(7) . . ?
N61 C21 C22 111.0(7) . . ?
N61 C21 C29 107.5(7) . . ?
C23 C21 C22 113.9(7) . . ?
C23 C21 C29 105.5(7) . . ?
C22 C21 C29 106.6(7) . . ?
O74 C56 N62 128.3(9) . . ?
O74 C56 C48 119.2(8) . . ?
N62 C56 C48 112.4(8) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
N65 C46 H46A 109.5 . . ?
N65 C46 H46B 109.5 . . ?
N65 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N78 C79 H79A 108.6 . . ?
N78 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
C80 C79 N78 114.5(7) . . ?
C80 C79 H79A 108.6 . . ?
C80 C79 H79B 108.6 . . ?
N86 C87 H87A 108.7 . . ?
N86 C87 H87B 108.7 . . ?
H87A C87 H87B 107.6 . . ?
C88 C87 N86 114.4(8) . . ?
C88 C87 H87A 108.7 . . ?
C88 C87 H87B 108.7 . . ?
N57 C3 C8 112.1(7) . . ?
C4 C3 N57 128.3(8) . . ?
C4 C3 C8 119.6(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O71 C36 N63 126.8(9) . . ?
O71 C36 C37 121.0(8) . . ?
N63 C36 C37 112.1(7) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.7(8) . . ?
C25 C24 H24 119.1 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
N63 C35 C30 112.4(8) . . ?
C34 C35 N63 127.9(8) . . ?
C34 C35 C30 119.6(8) . . ?
C13 C12 C10 121.9(9) . . ?
C13 C12 C17 118.8(8) . . ?
C17 C12 C10 119.2(8) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(9) . . ?
N78 C81 C82 115.4(7) . . ?
N78 C81 H81A 108.4 . . ?
N78 C81 H81B 108.4 . . ?
C82 C81 H81A 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.5 . . ?
N95 C96 H96A 108.5 . . ?
N95 C96 H96B 108.5 . . ?
N95 C96 C97 115.1(7) . . ?
H96A C96 H96B 107.5 . . ?
C97 C96 H96A 108.5 . . ?
C97 C96 H96B 108.5 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.4(8) . . ?
N58 C8 C3 113.2(8) . . ?
C7 C8 C3 120.0(8) . . ?
C7 C8 N58 126.7(8) . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N86 C93 H93A 108.7 . . ?
N86 C93 H93B 108.7 . . ?
N86 C93 C94 114.2(8) . . ?
H93A C93 H93B 107.6 . . ?
C94 C93 H93A 108.7 . . ?
C94 C93 H93B 108.7 . . ?
N78 C83 H83A 108.4 . . ?
N78 C83 H83B 108.4 . . ?
H83A C83 H83B 107.5 . . ?
C113 C83 N78 115.4(7) . . ?
C113 C83 H83A 108.4 . . ?
C113 C83 H83B 108.4 . . ?
C40 C39 C37 122.3(8) . . ?
C40 C39 C44 118.9(9) . . ?
C44 C39 C37 118.8(8) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C8 N58 Fe1 114.2(6) . . ?
C9 N58 Fe1 118.9(6) . . ?
C9 N58 C8 126.9(8) . . ?
N104 C109 H10K 108.5 . . ?
N104 C109 H10L 108.5 . . ?
H10K C109 H10L 107.5 . . ?
C110 C109 N104 114.9(8) . . ?
C110 C109 H10K 108.5 . . ?
C110 C109 H10L 108.5 . . ?
O70 C29 N57 127.8(8) . . ?
O70 C29 C21 119.4(8) . . ?
N57 C29 C21 112.8(7) . . ?
N59 C10 C11 110.3(7) . . ?
N59 C10 C12 112.9(7) . . ?
N59 C10 C9 106.6(7) . . ?
C11 C10 C9 103.3(7) . . ?
C12 C10 C11 114.0(8) . . ?
C12 C10 C9 109.0(7) . . ?
C50 C55 H55 119.7 . . ?
C50 C55 C54 120.5(8) . . ?
C54 C55 H55 119.7 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.1(9) . . ?
C27 C28 H28 119.4 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(9) . . ?
C26 C25 H25 119.7 . . ?
N78 C84 H84A 108.4 . . ?
N78 C84 H84B 108.4 . . ?
N78 C84 C85 115.4(8) . . ?
H84A C84 H84B 107.5 . . ?
C85 C84 H84A 108.4 . . ?
C85 C84 H84B 108.4 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(8) . . ?
C34 C33 H33 119.7 . . ?
N64 C37 C36 107.7(7) . . ?
N64 C37 C39 112.2(7) . . ?
N64 C37 C38 111.5(7) . . ?
C39 C37 C36 108.0(7) . . ?
C39 C37 C38 112.5(7) . . ?
C38 C37 C36 104.4(7) . . ?
C109 C110 H11G 109.5 . . ?
C109 C110 H11H 109.5 . . ?
C109 C110 H11I 109.5 . . ?
H11G C110 H11H 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
N62 C30 C35 113.0(8) . . ?
C31 C30 N62 126.8(8) . . ?
C31 C30 C35 120.1(8) . . ?
N95 C102 H10D 108.4 . . ?
N95 C102 H10E 108.4 . . ?
C103 C102 N95 115.5(7) . . ?
C103 C102 H10D 108.4 . . ?
C103 C102 H10E 108.4 . . ?
H10D C102 H10E 107.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(9) . . ?
C14 C13 H13 119.9 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(9) . . ?
C41 C40 H40 119.8 . . ?
N60 C19 H19A 109.5 . . ?
N60 C19 H19B 109.5 . . ?
N60 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.1(9) . . ?
C26 C27 H27 119.9 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(8) . . ?
C33 C32 H32 119.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C25 C26 C27 119.0(8) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N95 C100 H10F 108.2 . . ?
N95 C100 H10G 108.2 . . ?
H10F C100 H10G 107.4 . . ?
C101 C100 N95 116.2(7) . . ?
C101 C100 H10F 108.2 . . ?
C101 C100 H10G 108.2 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(9) . . ?
C53 C52 H52 119.9 . . ?
O69 C20 N61 124.3(8) . . ?
O69 C20 N60 118.2(8) . . ?
N61 C20 N60 117.5(7) . . ?
O67 C9 N58 127.9(8) . . ?
O67 C9 C10 120.3(8) . . ?
N58 C9 C10 111.8(7) . . ?
N104 C107 H10M 108.5 . . ?
N104 C107 H10N 108.5 . . ?
H10M C107 H10N 107.5 . . ?
C108 C107 N104 114.9(8) . . ?
C108 C107 H10M 108.5 . . ?
C108 C107 H10N 108.5 . . ?
O68 C18 N59 126.5(8) . . ?
O68 C18 N60 116.9(8) . . ?
N59 C18 N60 116.6(7) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.7(9) . . ?
C54 C53 H53 120.6 . . ?
C51 C50 C55 119.1(8) . . ?
C51 C50 C48 122.0(8) . . ?
C55 C50 C48 118.9(8) . . ?
N66 C48 C56 107.0(7) . . ?
N66 C48 C49 111.4(7) . . ?
N66 C48 C50 111.8(7) . . ?
C49 C48 C56 106.5(7) . . ?
C49 C48 C50 114.3(7) . . ?
C50 C48 C56 105.1(7) . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
C100 C101 H10H 109.5 . . ?
C100 C101 H10I 109.5 . . ?
C100 C101 H10J 109.5 . . ?
H10H C101 H10I 109.5 . . ?
H10H C101 H10J 109.5 . . ?
H10I C101 H10J 109.5 . . ?
C6 C7 C8 119.0(8) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C43 C42 C41 119.5(9) . . ?
N86 C91 H91A 108.7 . . ?
N86 C91 H91B 108.7 . . ?
N86 C91 C92 114.3(8) . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 H14 119.6 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(9) . . ?
C42 C41 H41 119.7 . . ?
C107 C108 H10O 109.5 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10O C108 H10P 109.5 . . ?
H10O C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C55 C54 H54 119.4 . . ?
C53 C54 C55 121.1(9) . . ?
C53 C54 H54 119.4 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
C12 C17 H17 119.9 . . ?
C12 C17 C16 120.2(9) . . ?
C16 C17 H17 119.9 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N95 C98 H98A 108.5 . . ?
N95 C98 H98B 108.5 . . ?
C99 C98 N95 115.0(7) . . ?
C99 C98 H98A 108.5 . . ?
C99 C98 H98B 108.5 . . ?
H98A C98 H98B 107.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N86 C89 C90 115.6(8) . . ?
N86 C89 H89A 108.4 . . ?
N86 C89 H89B 108.4 . . ?
C90 C89 H89A 108.4 . . ?
C90 C89 H89B 108.4 . . ?
H89A C89 H89B 107.4 . . ?
C83 C113 H11D 109.5 . . ?
C83 C113 H11E 109.5 . . ?
C83 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C39 C44 H44 119.9 . . ?
C39 C44 C43 120.2(9) . . ?
C43 C44 H44 119.9 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(9) . . ?
C16 C15 H15 120.4 . . ?
C42 C43 C44 120.4(10) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C35 C34 C33 119.7(9) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N104 C105 H10R 108.8 . . ?
N104 C105 H10S 108.8 . . ?
H10R C105 H10S 107.7 . . ?
C106 C105 N104 113.8(9) . . ?
C106 C105 H10R 108.8 . . ?
C106 C105 H10S 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H11J C112 H11K 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
C111 C112 H11J 109.5 . . ?
C111 C112 H11K 109.5 . . ?
C111 C112 H11L 109.5 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(10) . . ?
C15 C16 H16 119.7 . . ?
N104 C111 C112 114.0(9) . . ?
N104 C111 H11M 108.7 . . ?
N104 C111 H11N 108.7 . . ?
C112 C111 H11M 108.7 . . ?
C112 C111 H11N 108.7 . . ?
H11M C111 H11N 107.6 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C105 C106 H10T 109.5 . . ?
C105 C106 H10U 109.5 . . ?
C105 C106 H10V 109.5 . . ?
H10T C106 H10U 109.5 . . ?
H10T C106 H10V 109.5 . . ?
H10U C106 H10V 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N59 C10 C11 -117.7(7) . . . . ?
Fe1 N59 C10 C12 113.4(7) . . . . ?
Fe1 N59 C10 C9 -6.2(9) . . . . ?
Fe1 N59 C18 O68 -173.7(7) . . . . ?
Fe1 N59 C18 N60 7.2(11) . . . . ?
Fe1 N57 C3 C4 -172.6(7) . . . . ?
Fe1 N57 C3 C8 11.0(9) . . . . ?
Fe1 N57 C29 O70 168.3(7) . . . . ?
Fe1 N57 C29 C21 -9.8(10) . . . . ?
Fe1 N61 C21 C23 129.3(6) . . . . ?
Fe1 N61 C21 C22 -102.3(7) . . . . ?
Fe1 N61 C21 C29 13.9(8) . . . . ?
Fe1 N61 C20 O69 169.9(7) . . . . ?
Fe1 N61 C20 N60 -10.9(11) . . . . ?
Fe1 N58 C9 O67 -171.7(8) . . . . ?
Fe1 N58 C9 C10 10.6(10) . . . . ?
Fe2 N62 C56 O74 168.5(8) . . . . ?
Fe2 N62 C56 C48 -9.7(9) . . . . ?
Fe2 N62 C30 C31 -172.3(7) . . . . ?
Fe2 N62 C30 C35 10.9(9) . . . . ?
Fe2 N63 C36 O71 -175.4(7) . . . . ?
Fe2 N63 C36 C37 7.4(10) . . . . ?
Fe2 N63 C35 C30 -9.0(9) . . . . ?
Fe2 N63 C35 C34 174.0(7) . . . . ?
Fe2 N64 C45 O72 -173.8(7) . . . . ?
Fe2 N64 C45 N65 5.2(12) . . . . ?
Fe2 N64 C37 C36 -5.4(9) . . . . ?
Fe2 N64 C37 C39 113.4(7) . . . . ?
Fe2 N64 C37 C38 -119.4(7) . . . . ?
Fe2 N66 C47 O73 167.5(7) . . . . ?
Fe2 N66 C47 N65 -12.1(11) . . . . ?
Fe2 N66 C48 C56 13.7(8) . . . . ?
Fe2 N66 C48 C49 -102.4(7) . . . . ?
Fe2 N66 C48 C50 128.3(6) . . . . ?
Cl76 Fe2 N62 C56 -86.5(6) . . . . ?
Cl76 Fe2 N62 C30 89.8(6) . . . . ?
Cl76 Fe2 N63 C36 96.8(6) . . . . ?
Cl76 Fe2 N63 C35 -88.3(6) . . . . ?
Cl76 Fe2 N64 C45 82.0(8) . . . . ?
Cl76 Fe2 N64 C37 -94.9(6) . . . . ?
Cl76 Fe2 N66 C47 -81.9(7) . . . . ?
Cl76 Fe2 N66 C48 85.1(5) . . . . ?
Cl75 Fe1 N59 C10 -94.3(6) . . . . ?
Cl75 Fe1 N59 C18 81.1(7) . . . . ?
Cl75 Fe1 N57 C3 91.6(6) . . . . ?
Cl75 Fe1 N57 C29 -85.5(6) . . . . ?
Cl75 Fe1 N61 C21 83.2(6) . . . . ?
Cl75 Fe1 N61 C20 -84.5(7) . . . . ?
Cl75 Fe1 N58 C8 -87.6(6) . . . . ?
Cl75 Fe1 N58 C9 94.4(7) . . . . ?
O74 C56 C48 N66 179.0(8) . . . . ?
O74 C56 C48 C49 -61.7(10) . . . . ?
O74 C56 C48 C50 59.9(10) . . . . ?
O71 C36 C37 N64 -178.5(8) . . . . ?
O71 C36 C37 C39 60.1(10) . . . . ?
O71 C36 C37 C38 -59.8(10) . . . . ?
N62 Fe2 N63 C36 -162.8(7) . . . . ?
N62 Fe2 N63 C35 12.1(6) . . . . ?
N62 Fe2 N64 C45 -108.5(9) . . . . ?
N62 Fe2 N64 C37 74.6(9) . . . . ?
N62 Fe2 N66 C47 177.4(7) . . . . ?
N62 Fe2 N66 C48 -15.6(6) . . . . ?
N62 C56 C48 N66 -2.7(9) . . . . ?
N62 C56 C48 C49 116.7(8) . . . . ?
N62 C56 C48 C50 -121.7(8) . . . . ?
N59 Fe1 N57 C3 -77.8(9) . . . . ?
N59 Fe1 N57 C29 105.1(9) . . . . ?
N59 Fe1 N61 C21 -168.4(6) . . . . ?
N59 Fe1 N61 C20 23.8(7) . . . . ?
N59 Fe1 N58 C8 166.3(6) . . . . ?
N59 Fe1 N58 C9 -11.7(7) . . . . ?
N59 C10 C9 O67 179.4(8) . . . . ?
N59 C10 C9 N58 -2.6(10) . . . . ?
N57 Fe1 N59 C10 74.8(9) . . . . ?
N57 Fe1 N59 C18 -109.9(9) . . . . ?
N57 Fe1 N61 C21 -15.8(6) . . . . ?
N57 Fe1 N61 C20 176.5(7) . . . . ?
N57 Fe1 N58 C8 11.0(6) . . . . ?
N57 Fe1 N58 C9 -167.0(7) . . . . ?
N57 C3 C8 N58 -2.0(11) . . . . ?
N57 C3 C8 C7 174.9(8) . . . . ?
N61 Fe1 N59 C10 162.7(6) . . . . ?
N61 Fe1 N59 C18 -21.9(8) . . . . ?
N61 Fe1 N57 C3 -168.3(6) . . . . ?
N61 Fe1 N57 C29 14.6(7) . . . . ?
N61 Fe1 N58 C8 75.3(10) . . . . ?
N61 Fe1 N58 C9 -102.8(9) . . . . ?
N61 C21 C29 O70 179.0(8) . . . . ?
N61 C21 C29 N57 -2.7(10) . . . . ?
N63 Fe2 N62 C56 171.0(7) . . . . ?
N63 Fe2 N62 C30 -12.7(6) . . . . ?
N63 Fe2 N64 C45 -175.5(8) . . . . ?
N63 Fe2 N64 C37 7.6(6) . . . . ?
N63 Fe2 N66 C47 113.1(9) . . . . ?
N63 Fe2 N66 C48 -79.9(9) . . . . ?
N63 C36 C37 N64 -1.1(10) . . . . ?
N63 C36 C37 C39 -122.5(8) . . . . ?
N63 C36 C37 C38 117.5(8) . . . . ?
N63 C35 C30 N62 -1.3(10) . . . . ?
N63 C35 C30 C31 -178.3(8) . . . . ?
N63 C35 C34 C33 178.7(8) . . . . ?
N64 Fe2 N62 C56 103.8(8) . . . . ?
N64 Fe2 N62 C30 -80.0(9) . . . . ?
N64 Fe2 N63 C36 -8.7(7) . . . . ?
N64 Fe2 N63 C35 166.2(6) . . . . ?
N64 Fe2 N66 C47 25.6(7) . . . . ?
N64 Fe2 N66 C48 -167.3(6) . . . . ?
C45 N65 C47 O73 164.5(8) . . . . ?
C45 N65 C47 N66 -15.9(13) . . . . ?
C45 N64 C37 C36 177.4(8) . . . . ?
C45 N64 C37 C39 -63.8(10) . . . . ?
C45 N64 C37 C38 63.4(10) . . . . ?
N66 Fe2 N62 C56 14.6(7) . . . . ?
N66 Fe2 N62 C30 -169.1(6) . . . . ?
N66 Fe2 N63 C36 -98.3(9) . . . . ?
N66 Fe2 N63 C35 76.6(9) . . . . ?
N66 Fe2 N64 C45 -21.8(8) . . . . ?
N66 Fe2 N64 C37 161.3(6) . . . . ?
C23 C21 C29 O70 59.4(10) . . . . ?
C23 C21 C29 N57 -122.3(8) . . . . ?
C23 C24 C25 C26 0.2(14) . . . . ?
C23 C28 C27 C26 -1.8(14) . . . . ?
C47 N65 C45 O72 -161.5(9) . . . . ?
C47 N65 C45 N64 19.5(14) . . . . ?
C47 N66 C48 C56 -178.0(7) . . . . ?
C47 N66 C48 C49 65.9(10) . . . . ?
C47 N66 C48 C50 -63.4(9) . . . . ?
C4 C3 C8 N58 -178.7(8) . . . . ?
C4 C3 C8 C7 -1.8(13) . . . . ?
C21 N61 C20 O69 2.5(12) . . . . ?
C21 N61 C20 N60 -178.3(7) . . . . ?
C21 C23 C24 C25 -174.0(8) . . . . ?
C21 C23 C28 C27 174.6(8) . . . . ?
C56 N62 C30 C31 3.5(14) . . . . ?
C56 N62 C30 C35 -173.2(8) . . . . ?
C11 C10 C9 O67 -64.3(10) . . . . ?
C11 C10 C9 N58 113.6(8) . . . . ?
C46 N65 C45 O72 9.2(11) . . . . ?
C46 N65 C45 N64 -169.8(8) . . . . ?
C46 N65 C47 O73 -5.9(11) . . . . ?
C46 N65 C47 N66 173.7(7) . . . . ?
C79 N78 C81 C82 56.3(9) . . . . ?
C79 N78 C83 C113 -172.8(8) . . . . ?
C79 N78 C84 C85 67.8(10) . . . . ?
C87 N86 C93 C94 -58.8(10) . . . . ?
C87 N86 C91 C92 176.7(9) . . . . ?
C87 N86 C89 C90 56.0(10) . . . . ?
C3 N57 C29 O70 -8.4(15) . . . . ?
C3 N57 C29 C21 173.5(8) . . . . ?
C3 C4 C5 C6 1.0(13) . . . . ?
C3 C8 N58 Fe1 -7.8(9) . . . . ?
C3 C8 N58 C9 170.1(8) . . . . ?
C3 C8 C7 C6 2.3(13) . . . . ?
C22 C21 C29 O70 -62.0(10) . . . . ?
C22 C21 C29 N57 116.3(8) . . . . ?
C36 N63 C35 C30 165.4(8) . . . . ?
C36 N63 C35 C34 -11.6(14) . . . . ?
C24 C23 C21 N61 -44.7(10) . . . . ?
C24 C23 C21 C22 -171.5(7) . . . . ?
C24 C23 C21 C29 72.0(9) . . . . ?
C24 C23 C28 C27 1.2(13) . . . . ?
C24 C25 C26 C27 -0.8(14) . . . . ?
C35 N63 C36 O71 10.3(15) . . . . ?
C35 N63 C36 C37 -166.8(8) . . . . ?
C12 C10 C9 O67 57.3(11) . . . . ?
C12 C10 C9 N58 -124.8(8) . . . . ?
C12 C13 C14 C15 -0.9(14) . . . . ?
C12 C17 C16 C15 1.0(16) . . . . ?
C81 N78 C79 C80 59.4(10) . . . . ?
C81 N78 C83 C113 65.7(10) . . . . ?
C81 N78 C84 C85 -170.2(8) . . . . ?
C96 N95 C102 C103 57.8(10) . . . . ?
C96 N95 C100 C101 -174.7(7) . . . . ?
C96 N95 C98 C99 68.9(9) . . . . ?
C51 C52 C53 C54 0.0(15) . . . . ?
C51 C50 C48 N66 137.4(8) . . . . ?
C51 C50 C48 C56 -106.8(9) . . . . ?
C51 C50 C48 C49 9.6(12) . . . . ?
C8 N58 C9 O67 10.5(15) . . . . ?
C8 N58 C9 C10 -167.2(8) . . . . ?
C5 C4 C3 N57 -175.9(8) . . . . ?
C5 C4 C3 C8 0.2(13) . . . . ?
C5 C6 C7 C8 -1.1(13) . . . . ?
C93 N86 C87 C88 -59.0(11) . . . . ?
C93 N86 C91 C92 54.9(12) . . . . ?
C93 N86 C89 C90 177.1(8) . . . . ?
C83 N78 C79 C80 -59.4(10) . . . . ?
C83 N78 C81 C82 176.1(7) . . . . ?
C83 N78 C84 C85 -51.9(10) . . . . ?
C39 C40 C41 C42 -0.2(15) . . . . ?
C39 C44 C43 C42 0.7(17) . . . . ?
N58 Fe1 N59 C10 9.6(6) . . . . ?
N58 Fe1 N59 C18 -175.1(8) . . . . ?
N58 Fe1 N57 C3 -12.3(6) . . . . ?
N58 Fe1 N57 C29 170.5(7) . . . . ?
N58 Fe1 N61 C21 -80.0(9) . . . . ?
N58 Fe1 N61 C20 112.3(8) . . . . ?
N58 C8 C7 C6 178.7(8) . . . . ?
C109 N104 C107 C108 63.4(12) . . . . ?
C109 N104 C105 C106 177.6(10) . . . . ?
C109 N104 C111 C112 -57.3(11) . . . . ?
C29 N57 C3 C4 4.1(15) . . . . ?
C29 N57 C3 C8 -172.2(8) . . . . ?
C10 N59 C18 O68 1.7(13) . . . . ?
C10 N59 C18 N60 -177.4(7) . . . . ?
C10 C12 C13 C14 179.8(8) . . . . ?
C10 C12 C17 C16 -179.9(9) . . . . ?
C55 C50 C48 N66 -44.3(11) . . . . ?
C55 C50 C48 C56 71.5(9) . . . . ?
C55 C50 C48 C49 -172.1(7) . . . . ?
C28 C23 C21 N61 142.0(8) . . . . ?
C28 C23 C21 C22 15.2(12) . . . . ?
C28 C23 C21 C29 -101.3(9) . . . . ?
C28 C23 C24 C25 -0.4(13) . . . . ?
C28 C27 C26 C25 1.5(14) . . . . ?
C84 N78 C79 C80 179.8(8) . . . . ?
C84 N78 C81 C82 -63.4(9) . . . . ?
C84 N78 C83 C113 -53.8(10) . . . . ?
C37 N64 C45 O72 3.1(14) . . . . ?
C37 N64 C45 N65 -178.0(7) . . . . ?
C37 C39 C40 C41 -180.0(9) . . . . ?
C37 C39 C44 C43 179.6(9) . . . . ?
C30 N62 C56 O74 -7.2(15) . . . . ?
C30 N62 C56 C48 174.6(8) . . . . ?
C30 C31 C32 C33 0.6(13) . . . . ?
C30 C35 C34 C33 1.9(12) . . . . ?
C102 N95 C96 C97 60.1(9) . . . . ?
C102 N95 C100 C101 63.7(9) . . . . ?
C102 N95 C98 C99 -169.9(8) . . . . ?
C13 C12 C10 N59 148.8(8) . . . . ?
C13 C12 C10 C11 21.9(13) . . . . ?
C13 C12 C10 C9 -93.0(10) . . . . ?
C13 C12 C17 C16 -2.5(14) . . . . ?
C13 C14 C15 C16 -0.5(15) . . . . ?
C40 C39 C37 N64 153.4(9) . . . . ?
C40 C39 C37 C36 -88.1(10) . . . . ?
C40 C39 C37 C38 26.7(12) . . . . ?
C40 C39 C44 C43 -2.8(15) . . . . ?
C19 N60 C20 O69 -5.9(11) . . . . ?
C19 N60 C20 N61 174.9(7) . . . . ?
C19 N60 C18 O68 8.4(11) . . . . ?
C19 N60 C18 N59 -172.4(8) . . . . ?
C32 C31 C30 N62 -176.8(8) . . . . ?
C32 C31 C30 C35 -0.3(13) . . . . ?
C32 C33 C34 C35 -1.6(13) . . . . ?
C100 N95 C96 C97 -59.5(9) . . . . ?
C100 N95 C102 C103 178.7(8) . . . . ?
C100 N95 C98 C99 -51.8(10) . . . . ?
C52 C51 C50 C55 -1.2(14) . . . . ?
C52 C51 C50 C48 177.1(8) . . . . ?
C52 C53 C54 C55 0.5(14) . . . . ?
C20 N61 C21 C23 -62.0(9) . . . . ?
C20 N61 C21 C22 66.4(10) . . . . ?
C20 N61 C21 C29 -177.4(7) . . . . ?
C20 N60 C18 O68 -163.2(8) . . . . ?
C20 N60 C18 N59 15.9(13) . . . . ?
C107 N104 C109 C110 64.0(10) . . . . ?
C107 N104 C105 C106 -61.5(13) . . . . ?
C107 N104 C111 C112 -178.1(10) . . . . ?
C18 N59 C10 C11 66.4(10) . . . . ?
C18 N59 C10 C12 -62.5(10) . . . . ?
C18 N59 C10 C9 177.9(7) . . . . ?
C18 N60 C20 O69 165.4(8) . . . . ?
C18 N60 C20 N61 -13.8(13) . . . . ?
C50 C51 C52 C53 0.3(15) . . . . ?
C50 C55 C54 C53 -1.4(14) . . . . ?
C48 N66 C47 O73 0.7(12) . . . . ?
C48 N66 C47 N65 -178.9(7) . . . . ?
C7 C6 C5 C4 -0.5(14) . . . . ?
C7 C8 N58 Fe1 175.6(7) . . . . ?
C7 C8 N58 C9 -6.5(14) . . . . ?
C91 N86 C87 C88 179.7(9) . . . . ?
C91 N86 C93 C94 60.2(10) . . . . ?
C91 N86 C89 C90 -62.2(10) . . . . ?
C14 C15 C16 C17 0.5(16) . . . . ?
C41 C42 C43 C44 1.7(17) . . . . ?
C54 C55 C50 C51 1.7(13) . . . . ?
C54 C55 C50 C48 -176.7(8) . . . . ?
C17 C12 C10 N59 -33.9(12) . . . . ?
C17 C12 C10 C11 -160.8(8) . . . . ?
C17 C12 C10 C9 84.4(10) . . . . ?
C17 C12 C13 C14 2.4(13) . . . . ?
C98 N95 C96 C97 179.8(7) . . . . ?
C98 N95 C102 C103 -61.9(10) . . . . ?
C98 N95 C100 C101 -54.9(10) . . . . ?
C89 N86 C87 C88 58.8(10) . . . . ?
C89 N86 C93 C94 -178.9(8) . . . . ?
C89 N86 C91 C92 -63.1(12) . . . . ?
C44 C39 C37 N64 -29.2(12) . . . . ?
C44 C39 C37 C36 89.4(10) . . . . ?
C44 C39 C37 C38 -155.9(8) . . . . ?
C44 C39 C40 C41 2.6(15) . . . . ?
C43 C42 C41 C40 -1.9(16) . . . . ?
C34 C35 C30 N62 176.0(7) . . . . ?
C34 C35 C30 C31 -1.0(13) . . . . ?
C34 C33 C32 C31 0.3(14) . . . . ?
C105 N104 C109 C110 -175.3(8) . . . . ?
C105 N104 C107 C108 -55.0(12) . . . . ?
C105 N104 C111 C112 61.7(11) . . . . ?
C111 N104 C109 C110 -53.7(10) . . . . ?
C111 N104 C107 C108 -175.5(10) . . . . ?
C111 N104 C105 C106 55.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.061
_oxdiff_exptl_absorpt_empirical_full_min 0.625
