#------------------------------------------------------------------------------
#$Date: 2023-10-14 01:57:08 +0300 (Sat, 14 Oct 2023) $
#$Revision: 286967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714229
loop_
_publ_author_name
'Kamboj, Nisha'
'Dey, Ayan'
'Lama, Prem'
'Majumder, Moumita'
'Sengupta, Srijan'
'Metre, Ramesh K.'
_publ_section_title
;
 Closed-shell Phenalenyl-based Dinuclear Iron(III) Complex as a Robust
 Cathode for One-Compartment H2O2 Fuel Cell
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02975A
_journal_year                    2023
_chemical_formula_moiety
'C63 H42 Fe2 N6 O9, C H Cl3, C H Cl2.85, 0.15(Cl)'
_chemical_formula_sum            'C65 H44 Cl6 Fe2 N6 O9'
_chemical_formula_weight         1377.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-12-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-21 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.358(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2460(12)
_cell_length_b                   13.2054(7)
_cell_length_c                   19.6226(10)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.44
_cell_volume                     5905.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.117
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6157
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         10810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0792P)²+26.0279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8627
_reflns_number_total             10810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02975a3.cif
_cod_data_source_block           1
_cod_database_code               7714229
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cl6A(0.85) Cl6B(0.15)
2.a Ternary CH refined with riding coordinates:
 C64(H64), C65(H65)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41), C44(H44),
 C45(H45), C47(H47), C48(H48), C49(H49), C54(H54), C55(H55), C56(H56), C60(H60),
  C61(H61), C62(H62)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C63(H63A,H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.70906(3) 0.47403(6) 0.59561(4) 0.02622(19) Uani 1 1 d . . . . .
Fe2 Fe 0.78571(3) 0.49906(6) 0.78528(4) 0.02743(19) Uani 1 1 d . . . . .
Cl1 Cl 0.88607(8) 0.41380(13) 0.98063(8) 0.0520(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82292(11) 0.57509(15) 1.03353(10) 0.0748(6) Uani 1 1 d . . . . .
Cl3 Cl 0.93452(9) 0.61316(17) 0.99318(11) 0.0774(6) Uani 1 1 d . . . . .
Cl4 Cl 0.31144(13) 0.5012(2) 0.66744(16) 0.1002(8) Uani 1 1 d . . . . .
Cl5 Cl 0.38109(13) 0.6511(2) 0.61417(15) 0.1070(9) Uani 1 1 d . . . . .
Cl6A Cl 0.42454(14) 0.4519(3) 0.6323(2) 0.1016(10) Uani 0.85 1 d . . P A 1
O1 O 0.74203(16) 0.4071(3) 0.52439(19) 0.0354(9) Uani 1 1 d . . . . .
O2 O 0.80162(17) 0.6310(3) 0.82838(18) 0.0348(9) Uani 1 1 d . . . . .
O3 O 0.8155(2) 0.7685(3) 0.92378(19) 0.0460(11) Uani 1 1 d . . . . .
O4 O 0.86504(16) 0.4575(3) 0.81982(19) 0.0362(9) Uani 1 1 d . . . . .
O5 O 0.63488(15) 0.4083(3) 0.5712(2) 0.0392(9) Uani 1 1 d . . . . .
O6 O 0.52658(17) 0.3856(4) 0.5105(3) 0.0571(13) Uani 1 1 d . . . . .
O7 O 0.76051(17) 0.4399(3) 0.86464(19) 0.0371(9) Uani 1 1 d . . . . .
O8 O 0.68628(16) 0.5940(3) 0.54147(19) 0.0348(9) Uani 1 1 d . . . . .
O9 O 0.6773(2) 0.7171(3) 0.4372(2) 0.0483(11) Uani 1 1 d . . . . .
N1 N 0.79744(18) 0.5194(3) 0.6315(2) 0.0275(9) Uani 1 1 d . . . . .
N2 N 0.80337(17) 0.5781(3) 0.6936(2) 0.0253(9) Uani 1 1 d . . . . .
N3 N 0.78131(17) 0.3658(3) 0.7246(2) 0.0275(9) Uani 1 1 d . . . . .
N4 N 0.72645(18) 0.3576(3) 0.6768(2) 0.0274(9) Uani 1 1 d . . . . .
N5 N 0.69612(18) 0.5225(3) 0.7490(2) 0.0290(9) Uani 1 1 d . . . . .
N6 N 0.68537(17) 0.5649(3) 0.6813(2) 0.0306(10) Uani 1 1 d . . . . .
C1 C 0.7932(2) 0.3940(4) 0.5099(3) 0.0306(11) Uani 1 1 d . . . . .
C2 C 0.7953(3) 0.3414(4) 0.4464(3) 0.0426(14) Uani 1 1 d . . . . .
H2 H 0.759796 0.321364 0.416627 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8472(3) 0.3199(5) 0.4283(3) 0.0498(17) Uani 1 1 d . . . . .
H3 H 0.847607 0.285217 0.386024 0.060 Uiso 1 1 calc R U . . .
C4 C 0.9008(3) 0.3485(4) 0.4716(4) 0.0467(16) Uani 1 1 d . . . . .
C5 C 0.9552(4) 0.3232(5) 0.4537(5) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.955719 0.288952 0.411232 0.080 Uiso 1 1 calc R U . . .
C6 C 1.0066(4) 0.3475(6) 0.4965(5) 0.071(3) Uani 1 1 d . . . . .
H6 H 1.042658 0.328405 0.484324 0.086 Uiso 1 1 calc R U . . .
C7 C 1.0072(3) 0.3998(5) 0.5579(4) 0.0577(19) Uani 1 1 d . . . . .
H7 H 1.043584 0.416477 0.587119 0.069 Uiso 1 1 calc R U . . .
C8 C 0.9546(2) 0.4282(4) 0.5773(4) 0.0422(15) Uani 1 1 d . . . . .
C9 C 0.9003(2) 0.4013(4) 0.5336(3) 0.0358(13) Uani 1 1 d . . . . .
C10 C 0.8458(2) 0.4277(4) 0.5525(3) 0.0300(11) Uani 1 1 d . . . . .
C11 C 0.8469(2) 0.4889(4) 0.6141(3) 0.0262(11) Uani 1 1 d . . . . .
C12 C 0.9033(2) 0.5159(4) 0.6556(3) 0.0327(12) Uani 1 1 d . . . . .
H12 H 0.904916 0.556068 0.696086 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9536(2) 0.4850(4) 0.6378(3) 0.0375(13) Uani 1 1 d . . . . .
H13 H 0.989806 0.502295 0.667229 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8084(2) 0.6739(4) 0.6855(3) 0.0274(11) Uani 1 1 d . . . . .
H14 H 0.810043 0.697059 0.640085 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8117(2) 0.7494(4) 0.7391(3) 0.0309(12) Uani 1 1 d . . . . .
C16 C 0.8097(2) 0.7228(4) 0.8082(3) 0.0311(12) Uani 1 1 d . . . . .
C17 C 0.8179(3) 0.8019(4) 0.8585(3) 0.0366(13) Uani 1 1 d . . . . .
C18 C 0.8263(3) 0.8995(5) 0.8400(3) 0.0442(14) Uani 1 1 d . . . . .
H18 H 0.831790 0.950967 0.874445 0.053 Uiso 1 1 calc R U . . .
C19 C 0.8270(3) 0.9248(5) 0.7711(3) 0.0492(16) Uani 1 1 d . . . . .
H19 H 0.832419 0.993196 0.758758 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8199(3) 0.8507(4) 0.7212(3) 0.0411(14) Uani 1 1 d . . . . .
H20 H 0.820437 0.867947 0.674326 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8171(3) 0.8445(5) 0.9764(3) 0.0507(17) Uani 1 1 d . . . . .
H21A H 0.854775 0.880312 0.983390 0.076 Uiso 1 1 calc R U . . .
H21B H 0.812647 0.812342 1.020089 0.076 Uiso 1 1 calc R U . . .
H21C H 0.785085 0.892840 0.961775 0.076 Uiso 1 1 calc R U . . .
C22 C 0.9006(2) 0.3931(4) 0.8017(3) 0.0311(12) Uani 1 1 d . . . . .
C23 C 0.9610(2) 0.3998(5) 0.8357(3) 0.0358(13) Uani 1 1 d . . . . .
H23 H 0.971311 0.444064 0.874310 0.043 Uiso 1 1 calc R U . . .
C24 C 1.0031(3) 0.3463(5) 0.8153(3) 0.0407(14) Uani 1 1 d . . . . .
H24 H 1.042866 0.355741 0.837736 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9891(2) 0.2757(5) 0.7605(3) 0.0377(13) Uani 1 1 d . . . . .
C26 C 1.0330(3) 0.2244(5) 0.7353(4) 0.0527(17) Uani 1 1 d . . . . .
H26 H 1.072949 0.238036 0.755161 0.063 Uiso 1 1 calc R U . . .
C27 C 1.0203(3) 0.1558(6) 0.6832(4) 0.0578(19) Uani 1 1 d . . . . .
H27 H 1.050961 0.122859 0.666085 0.069 Uiso 1 1 calc R U . . .
C28 C 0.9617(3) 0.1340(5) 0.6549(3) 0.0536(18) Uani 1 1 d . . . . .
H28 H 0.952635 0.082618 0.620618 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9161(3) 0.1865(5) 0.6763(3) 0.0415(14) Uani 1 1 d . . . . .
C30 C 0.9292(2) 0.2603(4) 0.7295(3) 0.0319(12) Uani 1 1 d . . . . .
C31 C 0.8839(2) 0.3191(4) 0.7500(2) 0.0249(10) Uani 1 1 d . . . . .
C32 C 0.8239(2) 0.3059(4) 0.7120(3) 0.0289(11) Uani 1 1 d . . . . .
C33 C 0.8121(2) 0.2273(4) 0.6603(3) 0.0337(12) Uani 1 1 d . . . . .
H33 H 0.772856 0.214937 0.636942 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8562(3) 0.1714(4) 0.6447(3) 0.0409(14) Uani 1 1 d . . . . .
H34 H 0.846801 0.119174 0.611052 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6877(2) 0.3000(4) 0.6960(3) 0.0320(12) Uani 1 1 d . . . . .
H35 H 0.699908 0.261259 0.737100 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6281(2) 0.2893(4) 0.6607(3) 0.0332(12) Uani 1 1 d . . . . .
C37 C 0.6043(2) 0.3434(4) 0.6003(3) 0.0309(12) Uani 1 1 d . . . . .
C38 C 0.5441(2) 0.3302(5) 0.5693(3) 0.0420(14) Uani 1 1 d . . . . .
C39 C 0.5099(3) 0.2662(6) 0.5982(4) 0.0540(18) Uani 1 1 d . . . . .
H39 H 0.469790 0.257329 0.576925 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5334(3) 0.2134(6) 0.6592(4) 0.064(2) Uani 1 1 d . . . . .
H40 H 0.508808 0.170306 0.679713 0.077 Uiso 1 1 calc R U . . .
C41 C 0.5916(3) 0.2230(5) 0.6899(4) 0.0524(17) Uani 1 1 d . . . . .
H41 H 0.607277 0.185270 0.730538 0.063 Uiso 1 1 calc R U . . .
C42 C 0.4677(3) 0.3697(7) 0.4728(5) 0.080(3) Uani 1 1 d . . . . .
H42A H 0.462062 0.297880 0.460866 0.120 Uiso 1 1 calc R U . . .
H42B H 0.461082 0.410258 0.430133 0.120 Uiso 1 1 calc R U . . .
H42C H 0.439813 0.390242 0.501719 0.120 Uiso 1 1 calc R U . . .
C43 C 0.7114(3) 0.4261(4) 0.8845(3) 0.0371(13) Uani 1 1 d . . . . .
C44 C 0.7146(3) 0.3823(4) 0.9527(3) 0.0377(13) Uani 1 1 d . . . . .
H44 H 0.751831 0.363759 0.979237 0.045 Uiso 1 1 calc R U . . .
C45 C 0.6670(3) 0.3673(5) 0.9793(3) 0.0497(16) Uani 1 1 d . . . . .
H45 H 0.670824 0.338664 1.024358 0.060 Uiso 1 1 calc R U . . .
C46 C 0.6102(3) 0.3937(5) 0.9409(4) 0.0466(15) Uani 1 1 d . . . . .
C47 C 0.5606(4) 0.3823(6) 0.9703(4) 0.064(2) Uani 1 1 d . . . . .
H47 H 0.564661 0.357989 1.016548 0.077 Uiso 1 1 calc R U . . .
C48 C 0.5057(3) 0.4060(6) 0.9325(5) 0.070(2) Uani 1 1 d . . . . .
H48 H 0.471871 0.397099 0.952253 0.084 Uiso 1 1 calc R U . . .
C49 C 0.5005(3) 0.4426(6) 0.8661(4) 0.065(2) Uani 1 1 d . . . . .
H49 H 0.462585 0.458764 0.840279 0.078 Uiso 1 1 calc R U . . .
C50 C 0.5493(3) 0.4568(5) 0.8352(4) 0.0503(16) Uani 1 1 d . . . . .
C51 C 0.6054(3) 0.4341(5) 0.8733(3) 0.0438(15) Uani 1 1 d . . . . .
C52 C 0.6570(2) 0.4499(4) 0.8438(3) 0.0326(12) Uani 1 1 d . . . . .
C53 C 0.6494(2) 0.4966(4) 0.7748(3) 0.0326(12) Uani 1 1 d . . . . .
C54 C 0.5912(2) 0.5136(5) 0.7373(3) 0.0403(14) Uani 1 1 d . . . . .
H54 H 0.585459 0.538004 0.690935 0.048 Uiso 1 1 calc R U . . .
C55 C 0.5439(3) 0.4956(5) 0.7664(4) 0.0464(15) Uani 1 1 d . . . . .
H55 H 0.505842 0.509229 0.740009 0.056 Uiso 1 1 calc R U . . .
C56 C 0.6745(2) 0.6614(4) 0.6789(3) 0.0321(12) Uani 1 1 d . . . . .
H56 H 0.669159 0.692474 0.720865 0.039 Uiso 1 1 calc R U . . .
C57 C 0.6696(2) 0.7252(4) 0.6196(3) 0.0342(12) Uani 1 1 d . . . . .
C58 C 0.6761(2) 0.6889(4) 0.5544(3) 0.0337(13) Uani 1 1 d . . . . .
C59 C 0.6712(2) 0.7597(5) 0.4979(3) 0.0392(13) Uani 1 1 d . . . . .
C60 C 0.6608(3) 0.8607(5) 0.5078(3) 0.0457(15) Uani 1 1 d . . . . .
H60 H 0.657235 0.907046 0.470162 0.055 Uiso 1 1 calc R U . . .
C61 C 0.6556(3) 0.8948(5) 0.5745(4) 0.0519(17) Uani 1 1 d . . . . .
H61 H 0.648973 0.964776 0.581252 0.062 Uiso 1 1 calc R U . . .
C62 C 0.6598(3) 0.8307(5) 0.6291(3) 0.0447(15) Uani 1 1 d . . . . .
H62 H 0.656291 0.855721 0.673495 0.054 Uiso 1 1 calc R U . . .
C63 C 0.6734(4) 0.7825(6) 0.3783(4) 0.071(2) Uani 1 1 d . . . . .
H63A H 0.636602 0.820829 0.371678 0.106 Uiso 1 1 calc R U . . .
H63B H 0.674230 0.741780 0.336739 0.106 Uiso 1 1 calc R U . . .
H63C H 0.706620 0.829535 0.386111 0.106 Uiso 1 1 calc R U . . .
C64 C 0.8698(3) 0.5440(5) 0.9756(3) 0.0482(16) Uani 1 1 d . . . . .
H64 H 0.848948 0.559949 0.927229 0.058 Uiso 1 1 calc R U . . .
C65 C 0.3649(5) 0.5222(8) 0.6119(5) 0.099(4) Uani 1 1 d . . . . .
H65 H 0.345509 0.504902 0.563185 0.119 Uiso 1 1 calc R U . A 1
Cl6B Cl 0.4077(7) 0.385(2) 0.6837(12) 0.124(8) Uani 0.15 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Fe1 N1 82.71(15) . . ?
O1 Fe1 N4 99.33(16) . . ?
O1 Fe1 N6 170.38(16) . . ?
O5 Fe1 O1 94.49(17) . . ?
O5 Fe1 O8 95.72(16) . . ?
O5 Fe1 N1 168.74(17) . . ?
O5 Fe1 N4 83.75(16) . . ?
O5 Fe1 N6 95.11(17) . . ?
O8 Fe1 O1 94.73(17) . . ?
O8 Fe1 N1 95.38(16) . . ?
O8 Fe1 N4 165.94(16) . . ?
O8 Fe1 N6 83.73(17) . . ?
N1 Fe1 N4 85.94(16) . . ?
N1 Fe1 N6 87.97(15) . . ?
N4 Fe1 N6 82.32(16) . . ?
O2 Fe2 N2 83.09(15) . . ?
O2 Fe2 N3 167.45(16) . . ?
O2 Fe2 N5 96.14(17) . . ?
O4 Fe2 O2 90.90(16) . . ?
O4 Fe2 O7 91.29(16) . . ?
O4 Fe2 N2 95.98(16) . . ?
O4 Fe2 N3 84.09(16) . . ?
O4 Fe2 N5 171.76(17) . . ?
O7 Fe2 O2 94.24(16) . . ?
O7 Fe2 N2 172.28(16) . . ?
O7 Fe2 N3 97.37(17) . . ?
O7 Fe2 N5 83.96(16) . . ?
N3 Fe2 N2 85.99(16) . . ?
N5 Fe2 N2 89.11(16) . . ?
N5 Fe2 N3 89.83(16) . . ?
C1 O1 Fe1 137.4(3) . . ?
C16 O2 Fe2 137.0(3) . . ?
C17 O3 C21 116.7(5) . . ?
C22 O4 Fe2 136.0(3) . . ?
C37 O5 Fe1 136.8(3) . . ?
C38 O6 C42 117.0(5) . . ?
C43 O7 Fe2 136.6(4) . . ?
C58 O8 Fe1 136.3(3) . . ?
C59 O9 C63 117.5(5) . . ?
N2 N1 Fe1 111.1(3) . . ?
C11 N1 Fe1 131.4(3) . . ?
C11 N1 N2 116.2(4) . . ?
N1 N2 Fe2 116.1(3) . . ?
C14 N2 Fe2 127.4(3) . . ?
C14 N2 N1 115.2(4) . . ?
N4 N3 Fe2 111.7(3) . . ?
C32 N3 Fe2 130.1(3) . . ?
C32 N3 N4 115.7(4) . . ?
N3 N4 Fe1 115.8(3) . . ?
C35 N4 Fe1 125.9(4) . . ?
C35 N4 N3 115.9(4) . . ?
N6 N5 Fe2 111.0(3) . . ?
C53 N5 Fe2 131.7(4) . . ?
C53 N5 N6 116.9(4) . . ?
N5 N6 Fe1 118.1(3) . . ?
C56 N6 Fe1 125.3(4) . . ?
C56 N6 N5 114.8(4) . . ?
O1 C1 C2 116.6(5) . . ?
O1 C1 C10 123.8(5) . . ?
C10 C1 C2 119.5(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(6) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.8(6) . . ?
C9 C4 C3 119.7(5) . . ?
C9 C4 C5 119.4(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(7) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(7) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 119.1(6) . . ?
C7 C8 C13 122.1(6) . . ?
C13 C8 C9 118.7(5) . . ?
C4 C9 C8 119.2(5) . . ?
C4 C9 C10 120.3(6) . . ?
C8 C9 C10 120.5(5) . . ?
C1 C10 C9 118.5(5) . . ?
C1 C10 C11 122.7(4) . . ?
C9 C10 C11 118.8(5) . . ?
N1 C11 C10 120.7(4) . . ?
N1 C11 C12 121.2(5) . . ?
C12 C11 C10 118.1(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 118.7 . . ?
C12 C13 C8 122.6(5) . . ?
C12 C13 H13 118.7 . . ?
N2 C14 H14 117.1 . . ?
N2 C14 C15 125.9(5) . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C14 121.5(5) . . ?
C20 C15 C14 117.9(5) . . ?
C20 C15 C16 120.5(5) . . ?
O2 C16 C15 123.9(5) . . ?
O2 C16 C17 118.7(5) . . ?
C15 C16 C17 117.3(5) . . ?
O3 C17 C16 112.9(5) . . ?
C18 C17 O3 126.1(5) . . ?
C18 C17 C16 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 C23 117.0(5) . . ?
O4 C22 C31 124.0(5) . . ?
C31 C22 C23 119.0(5) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.6(5) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C30 118.8(5) . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 C30 120.2(6) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(6) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(6) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 C34 122.3(5) . . ?
C30 C29 C34 117.9(5) . . ?
C25 C30 C31 121.1(5) . . ?
C29 C30 C25 117.7(5) . . ?
C29 C30 C31 121.2(5) . . ?
C22 C31 C30 117.8(5) . . ?
C22 C31 C32 123.6(5) . . ?
C30 C31 C32 118.4(5) . . ?
N3 C32 C31 120.5(5) . . ?
N3 C32 C33 120.9(5) . . ?
C33 C32 C31 118.6(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 118.4 . . ?
C33 C34 C29 123.2(5) . . ?
C33 C34 H34 118.4 . . ?
N4 C35 H35 117.2 . . ?
N4 C35 C36 125.6(5) . . ?
C36 C35 H35 117.2 . . ?
C37 C36 C35 122.9(5) . . ?
C37 C36 C41 119.2(5) . . ?
C41 C36 C35 117.8(5) . . ?
O5 C37 C36 122.9(5) . . ?
O5 C37 C38 117.7(5) . . ?
C36 C37 C38 119.5(5) . . ?
O6 C38 C37 113.8(5) . . ?
O6 C38 C39 125.9(5) . . ?
C39 C38 C37 120.3(6) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(6) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.8(6) . . ?
C40 C41 H41 120.1 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 C44 116.6(5) . . ?
O7 C43 C52 123.6(5) . . ?
C52 C43 C44 119.8(5) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.9(6) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(6) . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 120.7(6) . . ?
C47 C46 C51 120.6(6) . . ?
C51 C46 C45 118.7(6) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(7) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.3(7) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 122.1(7) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C51 119.2(7) . . ?
C49 C50 C55 122.1(6) . . ?
C51 C50 C55 118.7(6) . . ?
C46 C51 C52 120.8(6) . . ?
C50 C51 C46 118.3(6) . . ?
C50 C51 C52 121.0(6) . . ?
C43 C52 C51 118.0(5) . . ?
C43 C52 C53 123.7(5) . . ?
C51 C52 C53 118.1(5) . . ?
N5 C53 C52 120.1(5) . . ?
N5 C53 C54 121.7(5) . . ?
C54 C53 C52 118.2(5) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(6) . . ?
C55 C54 H54 119.3 . . ?
C50 C55 H55 118.9 . . ?
C54 C55 C50 122.3(6) . . ?
C54 C55 H55 118.9 . . ?
N6 C56 H56 116.8 . . ?
N6 C56 C57 126.5(5) . . ?
C57 C56 H56 116.8 . . ?
C56 C57 C62 117.3(5) . . ?
C58 C57 C56 122.6(5) . . ?
C58 C57 C62 120.1(5) . . ?
O8 C58 C57 124.0(5) . . ?
O8 C58 C59 117.6(5) . . ?
C57 C58 C59 118.4(5) . . ?
O9 C59 C58 113.8(5) . . ?
O9 C59 C60 125.4(5) . . ?
C60 C59 C58 120.8(6) . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.3(6) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 119.1 . . ?
C62 C61 C60 121.9(6) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 H62 120.2 . . ?
C61 C62 C57 119.6(6) . . ?
C61 C62 H62 120.2 . . ?
O9 C63 H63A 109.5 . . ?
O9 C63 H63B 109.5 . . ?
O9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Cl1 C64 Cl2 110.1(4) . . ?
Cl1 C64 H64 108.5 . . ?
Cl2 C64 H64 108.5 . . ?
Cl3 C64 Cl1 109.5(4) . . ?
Cl3 C64 Cl2 111.7(4) . . ?
Cl3 C64 H64 108.5 . . ?
Cl4 C65 H65 107.6 . . ?
Cl5 C65 Cl4 107.6(5) . . ?
Cl5 C65 H65 107.6 . . ?
Cl6A C65 Cl4 114.0(6) . . ?
Cl6A C65 Cl5 112.2(7) . . ?
Cl6A C65 H65 107.6 . . ?
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 O1 1.935(4) . ?
Fe1 O5 1.906(4) . ?
Fe1 O8 1.923(4) . ?
Fe1 N1 2.123(4) . ?
Fe1 N4 2.194(4) . ?
Fe1 N6 2.222(4) . ?
Fe2 O2 1.940(4) . ?
Fe2 O4 1.916(4) . ?
Fe2 O7 1.933(4) . ?
Fe2 N2 2.188(4) . ?
Fe2 N3 2.115(4) . ?
Fe2 N5 2.087(4) . ?
Cl1 C64 1.760(7) . ?
Cl2 C64 1.770(7) . ?
Cl3 C64 1.735(7) . ?
Cl4 C65 1.829(12) . ?
Cl5 C65 1.741(12) . ?
Cl6A C65 1.651(10) . ?
O1 C1 1.288(6) . ?
O2 C16 1.300(6) . ?
O3 C17 1.366(7) . ?
O3 C21 1.436(7) . ?
O4 C22 1.283(6) . ?
O5 C37 1.313(6) . ?
O6 C38 1.359(8) . ?
O6 C42 1.437(7) . ?
O7 C43 1.289(7) . ?
O8 C58 1.309(7) . ?
O9 C59 1.349(7) . ?
O9 C63 1.432(7) . ?
N1 N2 1.428(6) . ?
N1 C11 1.324(6) . ?
N2 C14 1.283(7) . ?
N3 N4 1.431(6) . ?
N3 C32 1.329(7) . ?
N4 C35 1.290(7) . ?
N5 N6 1.416(6) . ?
N5 C53 1.331(7) . ?
N6 C56 1.298(7) . ?
C1 C2 1.436(8) . ?
C1 C10 1.411(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(10) . ?
C4 C5 1.418(9) . ?
C4 C9 1.404(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.357(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(8) . ?
C8 C9 1.425(9) . ?
C8 C13 1.409(9) . ?
C9 C10 1.431(7) . ?
C10 C11 1.451(7) . ?
C11 C12 1.445(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.348(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.440(7) . ?
C15 C16 1.412(7) . ?
C15 C20 1.405(8) . ?
C16 C17 1.423(8) . ?
C17 C18 1.364(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(9) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.434(7) . ?
C22 C31 1.407(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.332(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(8) . ?
C25 C26 1.395(9) . ?
C25 C30 1.421(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.354(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(8) . ?
C29 C30 1.416(8) . ?
C29 C34 1.422(8) . ?
C30 C31 1.429(7) . ?
C31 C32 1.454(7) . ?
C32 C33 1.440(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.347(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.429(7) . ?
C36 C37 1.400(8) . ?
C36 C41 1.417(8) . ?
C37 C38 1.422(7) . ?
C38 C39 1.360(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(9) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.447(8) . ?
C43 C52 1.391(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.327(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.429(9) . ?
C46 C47 1.395(9) . ?
C46 C51 1.415(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.400(9) . ?
C50 C51 1.403(9) . ?
C50 C55 1.426(9) . ?
C51 C52 1.445(8) . ?
C52 C53 1.466(8) . ?
C53 C54 1.425(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.357(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.423(8) . ?
C57 C58 1.402(8) . ?
C57 C62 1.431(9) . ?
C58 C59 1.436(8) . ?
C59 C60 1.377(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.411(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.354(9) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C65 H65 1.0000 . ?
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 O1 C1 C2 -176.4(4) . . . . ?
Fe1 O1 C1 C10 4.0(9) . . . . ?
Fe1 O5 C37 C36 -12.0(9) . . . . ?
Fe1 O5 C37 C38 166.6(4) . . . . ?
Fe1 O8 C58 C57 -12.5(8) . . . . ?
Fe1 O8 C58 C59 167.7(4) . . . . ?
Fe1 N1 N2 Fe2 65.5(3) . . . . ?
Fe1 N1 N2 C14 -103.0(4) . . . . ?
Fe1 N1 C11 C10 13.2(7) . . . . ?
Fe1 N1 C11 C12 -167.1(4) . . . . ?
Fe1 N4 C35 C36 10.9(7) . . . . ?
Fe1 N6 C56 C57 6.8(7) . . . . ?
Fe2 O2 C16 C15 -3.9(9) . . . . ?
Fe2 O2 C16 C17 177.1(4) . . . . ?
Fe2 O4 C22 C23 168.4(4) . . . . ?
Fe2 O4 C22 C31 -10.1(8) . . . . ?
Fe2 O7 C43 C44 -176.0(4) . . . . ?
Fe2 O7 C43 C52 4.7(9) . . . . ?
Fe2 N2 C14 C15 9.5(7) . . . . ?
Fe2 N3 N4 Fe1 64.9(3) . . . . ?
Fe2 N3 N4 C35 -98.6(4) . . . . ?
Fe2 N3 C32 C31 9.2(7) . . . . ?
Fe2 N3 C32 C33 -170.1(4) . . . . ?
Fe2 N5 N6 Fe1 63.3(4) . . . . ?
Fe2 N5 N6 C56 -102.5(4) . . . . ?
Fe2 N5 C53 C52 6.0(8) . . . . ?
Fe2 N5 C53 C54 -174.5(4) . . . . ?
O1 C1 C2 C3 -176.9(5) . . . . ?
O1 C1 C10 C9 175.0(5) . . . . ?
O1 C1 C10 C11 -5.8(8) . . . . ?
O2 C16 C17 O3 -0.5(7) . . . . ?
O2 C16 C17 C18 -179.8(5) . . . . ?
O3 C17 C18 C19 -179.0(6) . . . . ?
O4 C22 C23 C24 -171.1(5) . . . . ?
O4 C22 C31 C30 172.9(5) . . . . ?
O4 C22 C31 C32 -1.3(8) . . . . ?
O5 C37 C38 O6 2.3(8) . . . . ?
O5 C37 C38 C39 -178.1(6) . . . . ?
O6 C38 C39 C40 -179.9(7) . . . . ?
O7 C43 C44 C45 178.1(6) . . . . ?
O7 C43 C52 C51 -177.8(5) . . . . ?
O7 C43 C52 C53 -2.1(9) . . . . ?
O8 C58 C59 O9 0.7(7) . . . . ?
O8 C58 C59 C60 -179.6(5) . . . . ?
O9 C59 C60 C61 -179.8(6) . . . . ?
N1 N2 C14 C15 176.4(4) . . . . ?
N1 C11 C12 C13 -179.8(5) . . . . ?
N2 N1 C11 C10 179.2(4) . . . . ?
N2 N1 C11 C12 -1.2(7) . . . . ?
N2 C14 C15 C16 0.0(8) . . . . ?
N2 C14 C15 C20 177.1(5) . . . . ?
N3 N4 C35 C36 172.6(5) . . . . ?
N3 C32 C33 C34 175.7(5) . . . . ?
N4 N3 C32 C31 169.9(4) . . . . ?
N4 N3 C32 C33 -9.4(7) . . . . ?
N4 C35 C36 C37 -1.3(9) . . . . ?
N4 C35 C36 C41 -179.3(6) . . . . ?
N5 N6 C56 C57 171.4(5) . . . . ?
N5 C53 C54 C55 -173.9(6) . . . . ?
N6 N5 C53 C52 178.5(4) . . . . ?
N6 N5 C53 C54 -2.0(7) . . . . ?
N6 C56 C57 C58 0.4(8) . . . . ?
N6 C56 C57 C62 -177.3(5) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C1 C10 C11 N1 -2.8(8) . . . . ?
C1 C10 C11 C12 177.6(5) . . . . ?
C2 C1 C10 C9 -4.7(7) . . . . ?
C2 C1 C10 C11 174.5(5) . . . . ?
C2 C3 C4 C5 178.0(6) . . . . ?
C2 C3 C4 C9 -1.1(9) . . . . ?
C3 C4 C5 C6 -177.6(7) . . . . ?
C3 C4 C9 C8 179.0(5) . . . . ?
C3 C4 C9 C10 -1.0(8) . . . . ?
C4 C5 C6 C7 -1.7(12) . . . . ?
C4 C9 C10 C1 3.9(8) . . . . ?
C4 C9 C10 C11 -175.4(5) . . . . ?
C5 C4 C9 C8 -0.2(9) . . . . ?
C5 C4 C9 C10 179.9(6) . . . . ?
C5 C6 C7 C8 0.4(11) . . . . ?
C6 C7 C8 C9 1.0(9) . . . . ?
C6 C7 C8 C13 -177.3(6) . . . . ?
C7 C8 C9 C4 -1.1(8) . . . . ?
C7 C8 C9 C10 178.9(5) . . . . ?
C7 C8 C13 C12 177.5(6) . . . . ?
C8 C9 C10 C1 -176.1(5) . . . . ?
C8 C9 C10 C11 4.7(8) . . . . ?
C9 C4 C5 C6 1.5(10) . . . . ?
C9 C8 C13 C12 -0.7(8) . . . . ?
C9 C10 C11 N1 176.5(5) . . . . ?
C9 C10 C11 C12 -3.2(7) . . . . ?
C10 C1 C2 C3 2.8(8) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 N1 N2 Fe2 -103.3(4) . . . . ?
C11 N1 N2 C14 88.3(5) . . . . ?
C11 C12 C13 C8 2.2(8) . . . . ?
C13 C8 C9 C4 177.2(5) . . . . ?
C13 C8 C9 C10 -2.8(8) . . . . ?
C14 C15 C16 O2 -3.8(8) . . . . ?
C14 C15 C16 C17 175.2(5) . . . . ?
C14 C15 C20 C19 -175.9(6) . . . . ?
C15 C16 C17 O3 -179.6(5) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C15 C20 C19 1.2(9) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
C18 C19 C20 C15 0.1(10) . . . . ?
C20 C15 C16 O2 179.2(5) . . . . ?
C20 C15 C16 C17 -1.8(8) . . . . ?
C21 O3 C17 C16 -173.6(5) . . . . ?
C21 O3 C17 C18 5.6(9) . . . . ?
C22 C23 C24 C25 -3.4(9) . . . . ?
C22 C31 C32 N3 0.8(8) . . . . ?
C22 C31 C32 C33 -179.8(5) . . . . ?
C23 C22 C31 C30 -5.6(7) . . . . ?
C23 C22 C31 C32 -179.8(5) . . . . ?
C23 C24 C25 C26 175.4(6) . . . . ?
C23 C24 C25 C30 -2.3(9) . . . . ?
C24 C25 C26 C27 179.4(7) . . . . ?
C24 C25 C30 C29 -177.8(5) . . . . ?
C24 C25 C30 C31 3.9(8) . . . . ?
C25 C26 C27 C28 -1.4(12) . . . . ?
C25 C30 C31 C22 0.2(8) . . . . ?
C25 C30 C31 C32 174.6(5) . . . . ?
C26 C25 C30 C29 4.4(9) . . . . ?
C26 C25 C30 C31 -173.8(6) . . . . ?
C26 C27 C28 C29 4.2(12) . . . . ?
C27 C28 C29 C30 -2.6(11) . . . . ?
C27 C28 C29 C34 175.1(7) . . . . ?
C28 C29 C30 C25 -1.7(9) . . . . ?
C28 C29 C30 C31 176.6(6) . . . . ?
C28 C29 C34 C33 -174.0(7) . . . . ?
C29 C30 C31 C22 -178.0(5) . . . . ?
C29 C30 C31 C32 -3.5(8) . . . . ?
C30 C25 C26 C27 -2.9(10) . . . . ?
C30 C29 C34 C33 3.8(10) . . . . ?
C30 C31 C32 N3 -173.4(5) . . . . ?
C30 C31 C32 C33 6.0(7) . . . . ?
C31 C22 C23 C24 7.5(8) . . . . ?
C31 C32 C33 C34 -3.7(8) . . . . ?
C32 N3 N4 Fe1 -99.3(4) . . . . ?
C32 N3 N4 C35 97.2(5) . . . . ?
C32 C33 C34 C29 -1.3(9) . . . . ?
C34 C29 C30 C25 -179.5(5) . . . . ?
C34 C29 C30 C31 -1.3(9) . . . . ?
C35 C36 C37 O5 0.1(8) . . . . ?
C35 C36 C37 C38 -178.5(5) . . . . ?
C35 C36 C41 C40 177.5(6) . . . . ?
C36 C37 C38 O6 -179.0(5) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C37 C36 C41 C40 -0.7(10) . . . . ?
C37 C38 C39 C40 0.6(11) . . . . ?
C38 C39 C40 C41 -1.7(12) . . . . ?
C39 C40 C41 C36 1.8(12) . . . . ?
C41 C36 C37 O5 178.1(5) . . . . ?
C41 C36 C37 C38 -0.5(8) . . . . ?
C42 O6 C38 C37 174.8(6) . . . . ?
C42 O6 C38 C39 -4.7(10) . . . . ?
C43 C44 C45 C46 0.3(10) . . . . ?
C43 C52 C53 N5 -2.9(8) . . . . ?
C43 C52 C53 C54 177.6(5) . . . . ?
C44 C43 C52 C51 2.9(8) . . . . ?
C44 C43 C52 C53 178.6(5) . . . . ?
C44 C45 C46 C47 -177.0(7) . . . . ?
C44 C45 C46 C51 1.4(10) . . . . ?
C45 C46 C47 C48 -178.7(7) . . . . ?
C45 C46 C51 C50 178.1(6) . . . . ?
C45 C46 C51 C52 -1.0(9) . . . . ?
C46 C47 C48 C49 -1.1(13) . . . . ?
C46 C51 C52 C43 -1.2(9) . . . . ?
C46 C51 C52 C53 -177.1(5) . . . . ?
C47 C46 C51 C50 -3.6(10) . . . . ?
C47 C46 C51 C52 177.4(6) . . . . ?
C47 C48 C49 C50 -0.1(13) . . . . ?
C48 C49 C50 C51 -0.7(12) . . . . ?
C48 C49 C50 C55 -179.5(8) . . . . ?
C49 C50 C51 C46 2.4(10) . . . . ?
C49 C50 C51 C52 -178.5(6) . . . . ?
C49 C50 C55 C54 177.1(7) . . . . ?
C50 C51 C52 C43 179.8(6) . . . . ?
C50 C51 C52 C53 3.9(9) . . . . ?
C51 C46 C47 C48 2.9(11) . . . . ?
C51 C50 C55 C54 -1.7(10) . . . . ?
C51 C52 C53 N5 172.8(5) . . . . ?
C51 C52 C53 C54 -6.7(8) . . . . ?
C52 C43 C44 C45 -2.6(9) . . . . ?
C52 C53 C54 C55 5.6(9) . . . . ?
C53 N5 N6 Fe1 -110.7(4) . . . . ?
C53 N5 N6 C56 83.5(6) . . . . ?
C53 C54 C55 C50 -1.4(10) . . . . ?
C55 C50 C51 C46 -178.7(6) . . . . ?
C55 C50 C51 C52 0.4(10) . . . . ?
C56 C57 C58 O8 1.0(8) . . . . ?
C56 C57 C58 C59 -179.2(5) . . . . ?
C56 C57 C62 C61 179.2(5) . . . . ?
C57 C58 C59 O9 -179.1(5) . . . . ?
C57 C58 C59 C60 0.5(8) . . . . ?
C58 C57 C62 C61 1.4(9) . . . . ?
C58 C59 C60 C61 0.6(9) . . . . ?
C59 C60 C61 C62 -0.8(10) . . . . ?
C60 C61 C62 C57 -0.2(10) . . . . ?
C62 C57 C58 O8 178.6(5) . . . . ?
C62 C57 C58 C59 -1.5(8) . . . . ?
C63 O9 C59 C58 -179.6(6) . . . . ?
C63 O9 C59 C60 0.8(9) . . . . ?
