#------------------------------------------------------------------------------
#$Date: 2020-03-04 11:54:35 +0100 (Wed 04 de Mar de 2020) $
#$Revision: 248764 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/36/7703654.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_7703654
loop_
_publ_author_name
'Shiga, Takuya'
'Kumamaru, Rina'
'Newton, Graham N.'
'Oshio, Hiroki'
_publ_section_title
;
 Heteroleptic iron(ii) complexes with naphthoquinone-type ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1485
_journal_page_last               1491
_journal_paper_doi               10.1039/c9dt03946e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H24 Fe N8 O4, 2(C4 H8 O2), C3 H7 N O'
_chemical_formula_sum            'C45 H47 Fe N9 O9'
_chemical_formula_weight         913.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2019-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                100.776(4)
_cell_angle_beta                 101.014(4)
_cell_angle_gamma                101.059(4)
_cell_formula_units_Z            2
_cell_length_a                   11.339(3)
_cell_length_b                   12.582(3)
_cell_length_c                   16.370(4)
_cell_measurement_reflns_used    779
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      18.35
_cell_measurement_theta_min      2.22
_cell_volume                     2188.4(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      270(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.2688
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12931
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.303
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2732
_refine_ls_R_factor_gt           0.0886
_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)+(0.0709P)²+0.1077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.2399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3319
_reflns_number_total             9734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03946e2.cif
_cod_data_source_block           Comp1_270K
_cod_original_cell_volume        2188.4(8)
_cod_database_code               7703654
_shelx_shelxl_version_number     2016/6
_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_min   0.922
_shelx_estimated_absorpt_t_max   0.952
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.77545(9) 0.74539(7) 0.50836(6) 0.0403(3) Uani 1 1 d . . . . .
N4 N 0.8564(5) 0.8867(4) 0.6201(4) 0.0443(15) Uani 1 1 d . . . . .
N7 N 0.9530(5) 0.7065(4) 0.5109(3) 0.0490(16) Uani 1 1 d . . . . .
H7A H 1.009166 0.767912 0.513529 0.059 Uiso 1 1 calc R U . . .
H7B H 0.976306 0.681284 0.557255 0.059 Uiso 1 1 calc R U . . .
N1 N 0.5798(5) 0.7588(4) 0.4945(4) 0.0443(14) Uani 1 1 d . . . . .
O1 O 0.9511(4) 0.6007(4) 0.6599(3) 0.0653(15) Uani 1 1 d . . . . .
O2 O 0.5280(5) 0.3913(4) 0.7279(4) 0.0768(17) Uani 1 1 d . . . . .
N5 N 0.8095(5) 0.8880(4) 0.4505(4) 0.0425(14) Uani 1 1 d . . . . .
N2 N 0.7049(5) 0.6412(4) 0.5888(3) 0.0367(13) Uani 1 1 d . . . . .
C6 C 0.5811(6) 0.6274(5) 0.5813(4) 0.0380(17) Uani 1 1 d . . . . .
C5 C 0.5121(6) 0.6908(5) 0.5319(4) 0.0377(16) Uani 1 1 d . . . . .
C7 C 0.7337(6) 0.5718(5) 0.6405(4) 0.0388(17) Uani 1 1 d . . . . .
C3 C 0.3295(7) 0.7506(6) 0.4842(5) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.246023 0.748089 0.480105 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8555(7) 0.4760(5) 0.7319(4) 0.0442(17) Uani 1 1 d . . . . .
C9 C 0.6232(7) 0.4404(6) 0.7129(5) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.6266(6) 0.5209(5) 0.6606(4) 0.0406(17) Uani 1 1 d . . . . .
C2 C 0.3987(7) 0.8198(6) 0.4467(5) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.362009 0.865754 0.416955 0.078 Uiso 1 1 calc R U . . .
C1 C 0.5214(8) 0.8223(6) 0.4524(5) 0.065(2) Uani 1 1 d . . . . .
H1 H 0.565755 0.870019 0.425977 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3876(6) 0.6854(5) 0.5278(5) 0.0497(19) Uani 1 1 d . . . . .
H4 H 0.344023 0.637573 0.554584 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8548(6) 0.5539(5) 0.6746(4) 0.0427(17) Uani 1 1 d . . . . .
C10 C 0.7459(7) 0.4203(5) 0.7486(4) 0.0480(19) Uani 1 1 d . . . . .
C14 C 0.9679(7) 0.4570(6) 0.7696(5) 0.059(2) Uani 1 1 d . . . . .
H14 H 1.041053 0.493563 0.759163 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9704(8) 0.3830(6) 0.8229(5) 0.065(2) Uani 1 1 d . . . . .
H13 H 1.045751 0.370577 0.848189 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8644(9) 0.3285(7) 0.8388(5) 0.075(3) Uani 1 1 d . . . . .
H12 H 0.867475 0.278700 0.874134 0.090 Uiso 1 1 calc R U . . .
C11 C 0.7534(8) 0.3469(6) 0.8026(5) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.681490 0.309842 0.814246 0.077 Uiso 1 1 calc R U . . .
C23 C 0.7853(6) 0.9205(5) 0.3760(4) 0.0413(17) Uani 1 1 d . . . . .
C24 C 0.8056(6) 1.0352(5) 0.3941(5) 0.0416(17) Uani 1 1 d . . . . .
C22 C 0.8468(6) 0.9853(5) 0.5116(4) 0.0383(16) Uani 1 1 d . . . . .
C25 C 0.7845(6) 1.0985(6) 0.3287(5) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.8840(7) 0.8820(6) 0.7017(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.869326 0.812864 0.715326 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7042(8) 1.0805(7) 0.1748(6) 0.074(2) Uani 1 1 d . . . . .
H27 H 0.718038 1.157667 0.186484 0.088 Uiso 1 1 calc R U . . .
C32 C 0.7487(7) 0.8524(6) 0.2901(5) 0.056(2) Uani 1 1 d . . . . .
C19 C 0.9552(7) 1.0786(6) 0.7489(5) 0.062(2) Uani 1 1 d . . . . .
H19 H 0.988516 1.142632 0.792351 0.074 Uiso 1 1 calc R U . . .
C20 C 0.9265(6) 1.0851(5) 0.6646(5) 0.0501(19) Uani 1 1 d . . . . .
H20 H 0.938967 1.153851 0.650200 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7155(6) 0.9124(6) 0.2217(5) 0.054(2) Uani 1 1 d . . . . .
C26 C 0.7354(6) 1.0301(6) 0.2410(5) 0.0507(19) Uani 1 1 d . . . . .
C21 C 0.8787(6) 0.9877(5) 0.6015(4) 0.0425(17) Uani 1 1 d . . . . .
C30 C 0.6652(8) 0.8530(7) 0.1391(5) 0.076(3) Uani 1 1 d . . . . .
H30 H 0.651626 0.775799 0.126136 0.091 Uiso 1 1 calc R U . . .
C18 C 0.9338(7) 0.9762(6) 0.7672(5) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.952658 0.969850 0.823622 0.073 Uiso 1 1 calc R U . . .
C29 C 0.6346(9) 0.9071(9) 0.0749(6) 0.090(3) Uani 1 1 d . . . . .
H29 H 0.600602 0.865886 0.019057 0.108 Uiso 1 1 calc R U . . .
C28 C 0.6537(9) 1.0208(9) 0.0924(6) 0.093(3) Uani 1 1 d . . . . .
H28 H 0.632651 1.056838 0.048931 0.112 Uiso 1 1 calc R U . . .
N3 N 0.5285(5) 0.5560(4) 0.6220(3) 0.0395(14) Uani 1 1 d . . . . .
N6 N 0.8484(5) 1.0782(4) 0.4804(4) 0.0436(14) Uani 1 1 d . . . . .
O3 O 0.7443(5) 0.7526(4) 0.2710(3) 0.0741(17) Uani 1 1 d . . . . .
O4 O 0.8011(5) 1.2005(4) 0.3454(3) 0.0730(16) Uani 1 1 d . . . . .
N8 N 0.7260(5) 0.6085(4) 0.3977(3) 0.0497(15) Uani 1 1 d . . . . .
H8A H 0.655256 0.562586 0.396796 0.060 Uiso 1 1 calc R U . . .
H8B H 0.716727 0.633494 0.350047 0.060 Uiso 1 1 calc R U . . .
C33 C 0.9465(7) 0.6231(6) 0.4349(5) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.966633 0.659820 0.390596 0.096 Uiso 1 1 calc R U . . .
H33B H 1.007586 0.580468 0.448058 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8279(7) 0.5495(6) 0.4038(6) 0.085(3) Uani 1 1 d . . . . .
H34A H 0.816686 0.499334 0.441583 0.103 Uiso 1 1 calc R U . . .
H34B H 0.823381 0.504887 0.347672 0.103 Uiso 1 1 calc R U . . .
O5 O 0.5826(8) 0.3093(6) 0.0944(6) 0.143(3) Uani 1 1 d . . . . .
O6 O 0.6883(8) 0.5177(6) 0.0777(6) 0.158(4) Uani 1 1 d . . . . .
C36 C 0.6234(16) 0.4985(11) 0.1368(9) 0.186(7) Uani 1 1 d . . . . .
H47 H 0.673569 0.545463 0.190905 0.223 Uiso 1 1 calc R U . . .
H48 H 0.551090 0.528264 0.123342 0.223 Uiso 1 1 calc R U . . .
C37 C 0.6916(18) 0.4197(12) 0.0208(10) 0.216(9) Uani 1 1 d . . . . .
H37A H 0.647053 0.421004 -0.035640 0.259 Uiso 1 1 calc R U . . .
H37B H 0.777172 0.424036 0.018452 0.259 Uiso 1 1 calc R U . . .
C35 C 0.5854(16) 0.4067(10) 0.1515(10) 0.194(8) Uani 1 1 d . . . . .
H35A H 0.501899 0.403167 0.158638 0.233 Uiso 1 1 calc R U . . .
H35B H 0.635505 0.405578 0.206292 0.233 Uiso 1 1 calc R U . . .
C38 C 0.6502(19) 0.3267(12) 0.0342(12) 0.227(10) Uani 1 1 d . . . . .
H38A H 0.720737 0.294609 0.047439 0.272 Uiso 1 1 calc R U . . .
H38B H 0.599306 0.281231 -0.020281 0.272 Uiso 1 1 calc R U . . .
O7 O 0.1183(7) 0.2731(5) 0.1466(4) 0.105(2) Uani 1 1 d . . . . .
O8 O 0.0297(11) 0.2101(8) -0.0281(5) 0.153(3) Uani 1 1 d . . . . .
C42 C -0.0067(10) 0.2460(10) 0.1074(8) 0.131(4) Uani 1 1 d . . . . .
H42A H -0.030987 0.312810 0.096536 0.157 Uiso 1 1 calc R U . . .
H42B H -0.053220 0.218552 0.146205 0.157 Uiso 1 1 calc R U . . .
C39 C 0.1799(11) 0.3189(10) 0.0908(9) 0.139(5) Uani 1 1 d . . . . .
H39A H 0.267906 0.341899 0.116702 0.167 Uiso 1 1 calc R U . . .
H39B H 0.151500 0.384311 0.080716 0.167 Uiso 1 1 calc R U . . .
C41 C -0.0382(13) 0.1637(10) 0.0285(9) 0.152(6) Uani 1 1 d . . . . .
H41A H -0.126414 0.146600 0.003812 0.183 Uiso 1 1 calc R U . . .
H41B H -0.015350 0.095726 0.037922 0.183 Uiso 1 1 calc R U . . .
C40 C 0.1583(15) 0.2399(14) 0.0110(9) 0.185(7) Uani 1 1 d . . . . .
H40A H 0.204132 0.272168 -0.026346 0.222 Uiso 1 1 calc R U . . .
H40B H 0.186331 0.174140 0.020649 0.222 Uiso 1 1 calc R U . . .
N9 N 0.3992(7) 0.0493(6) 0.2204(5) 0.084(2) Uani 1 1 d . . . . .
C43 C 0.3570(11) -0.0190(13) 0.1540(10) 0.255(13) Uani 1 1 d . . . . .
H46 H 0.351162 0.024430 0.113858 0.305 Uiso 1 1 calc R U . . .
O9 O 0.3226(7) -0.1015(7) 0.1154(5) 0.157(4) Uani 1 1 d . . . . .
C45 C 0.4297(12) 0.0233(12) 0.3006(8) 0.178(7) Uani 1 1 d . . . . .
H45A H 0.367307 0.035072 0.331284 0.268 Uiso 1 1 calc R U . . .
H45B H 0.508165 0.070333 0.332788 0.268 Uiso 1 1 calc R U . . .
H45C H 0.434339 -0.053203 0.292572 0.268 Uiso 1 1 calc R U . . .
C44 C 0.4248(13) 0.1639(10) 0.2289(9) 0.187(7) Uani 1 1 d . . . . .
H44A H 0.401067 0.179792 0.173777 0.280 Uiso 1 1 calc R U . . .
H44B H 0.511721 0.194725 0.252076 0.280 Uiso 1 1 calc R U . . .
H44C H 0.379273 0.196195 0.266584 0.280 Uiso 1 1 calc R U . . .
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'
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
N8 Fe1 N7 80.1(2) . . ?
N8 Fe1 N2 92.92(19) . . ?
N7 Fe1 N2 100.5(2) . . ?
N8 Fe1 N5 101.5(2) . . ?
N7 Fe1 N5 96.5(2) . . ?
N2 Fe1 N5 159.38(18) . . ?
N8 Fe1 N4 171.0(2) . . ?
N7 Fe1 N4 91.24(19) . . ?
N2 Fe1 N4 91.1(2) . . ?
N5 Fe1 N4 76.8(2) . . ?
N8 Fe1 N1 91.9(2) . . ?
N7 Fe1 N1 171.25(19) . . ?
N2 Fe1 N1 76.3(2) . . ?
N5 Fe1 N1 88.4(2) . . ?
N4 Fe1 N1 96.92(19) . . ?
C17 N4 C21 118.1(6) . . ?
C17 N4 Fe1 127.0(5) . . ?
C21 N4 Fe1 115.0(4) . . ?
C33 N7 Fe1 110.3(4) . . ?
C33 N7 H7A 109.6 . . ?
Fe1 N7 H7A 109.6 . . ?
C33 N7 H7B 109.6 . . ?
Fe1 N7 H7B 109.6 . . ?
H7A N7 H7B 108.1 . . ?
C1 N1 C5 116.8(6) . . ?
C1 N1 Fe1 128.5(5) . . ?
C5 N1 Fe1 114.6(5) . . ?
C23 N5 C22 104.1(6) . . ?
C23 N5 Fe1 143.2(4) . . ?
C22 N5 Fe1 110.9(5) . . ?
C6 N2 C7 102.2(5) . . ?
C6 N2 Fe1 113.0(4) . . ?
C7 N2 Fe1 144.4(4) . . ?
N3 C6 N2 116.7(6) . . ?
N3 C6 C5 122.9(6) . . ?
N2 C6 C5 120.4(6) . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 C6 115.0(6) . . ?
C4 C5 C6 122.2(6) . . ?
N2 C7 C8 108.7(6) . . ?
N2 C7 C16 128.2(6) . . ?
C8 C7 C16 123.0(7) . . ?
C4 C3 C2 117.5(7) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C14 C15 C10 119.4(7) . . ?
C14 C15 C16 118.8(7) . . ?
C10 C15 C16 121.8(7) . . ?
O2 C9 C8 123.8(7) . . ?
O2 C9 C10 121.5(7) . . ?
C8 C9 C10 114.7(6) . . ?
N3 C8 C7 110.1(6) . . ?
N3 C8 C9 126.5(6) . . ?
C7 C8 C9 123.4(7) . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
N1 C1 C2 122.5(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
O1 C16 C7 124.1(7) . . ?
O1 C16 C15 120.9(7) . . ?
C7 C16 C15 115.0(6) . . ?
C11 C10 C15 118.7(7) . . ?
C11 C10 C9 119.2(7) . . ?
C15 C10 C9 122.0(7) . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 121.2(8) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N5 C23 C24 108.7(6) . . ?
N5 C23 C32 128.3(7) . . ?
C24 C23 C32 123.0(7) . . ?
N6 C24 C23 110.2(6) . . ?
N6 C24 C25 126.3(6) . . ?
C23 C24 C25 123.5(7) . . ?
N6 C22 N5 114.4(6) . . ?
N6 C22 C21 123.5(6) . . ?
N5 C22 C21 122.1(6) . . ?
O4 C25 C24 123.2(7) . . ?
O4 C25 C26 122.2(7) . . ?
C24 C25 C26 114.6(7) . . ?
N4 C17 C18 122.3(7) . . ?
N4 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C28 C27 C26 122.2(9) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
O3 C32 C23 125.0(7) . . ?
O3 C32 C31 120.0(7) . . ?
C23 C32 C31 115.1(7) . . ?
C18 C19 C20 118.6(7) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C21 119.0(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C30 C31 C26 119.5(8) . . ?
C30 C31 C32 119.5(7) . . ?
C26 C31 C32 121.0(7) . . ?
C27 C26 C31 118.1(7) . . ?
C27 C26 C25 119.6(8) . . ?
C31 C26 C25 122.3(7) . . ?
N4 C21 C20 122.2(7) . . ?
N4 C21 C22 114.5(6) . . ?
C20 C21 C22 123.4(6) . . ?
C31 C30 C29 120.3(9) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C28 C29 C30 120.9(9) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C27 C28 C29 118.9(9) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C6 N3 C8 102.3(5) . . ?
C22 N6 C24 102.6(5) . . ?
C34 N8 Fe1 107.1(4) . . ?
C34 N8 H8A 110.3 . . ?
Fe1 N8 H8A 110.3 . . ?
C34 N8 H8B 110.3 . . ?
Fe1 N8 H8B 110.3 . . ?
H8A N8 H8B 108.5 . . ?
C34 C33 N7 112.2(7) . . ?
C34 C33 H33A 109.2 . . ?
N7 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N7 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 N8 112.9(7) . . ?
C33 C34 H34A 109.0 . . ?
N8 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
N8 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C38 O5 C35 113.2(10) . . ?
C36 O6 C37 113.4(10) . . ?
C35 C36 O6 125.9(12) . . ?
C35 C36 H47 105.8 . . ?
O6 C36 H47 105.8 . . ?
C35 C36 H48 105.8 . . ?
O6 C36 H48 105.8 . . ?
H47 C36 H48 106.2 . . ?
C38 C37 O6 120.0(14) . . ?
C38 C37 H37A 107.3 . . ?
O6 C37 H37A 107.3 . . ?
C38 C37 H37B 107.3 . . ?
O6 C37 H37B 107.3 . . ?
H37A C37 H37B 106.9 . . ?
C36 C35 O5 120.6(13) . . ?
C36 C35 H35A 107.2 . . ?
O5 C35 H35A 107.2 . . ?
C36 C35 H35B 107.2 . . ?
O5 C35 H35B 107.2 . . ?
H35A C35 H35B 106.8 . . ?
C37 C38 O5 124.7(13) . . ?
C37 C38 H38A 106.1 . . ?
O5 C38 H38A 106.1 . . ?
C37 C38 H38B 106.1 . . ?
O5 C38 H38B 106.1 . . ?
H38A C38 H38B 106.3 . . ?
C42 O7 C39 106.5(9) . . ?
C40 O8 C41 109.5(10) . . ?
O7 C42 C41 113.3(10) . . ?
O7 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
O7 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
O7 C39 C40 110.9(11) . . ?
O7 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C42 C41 O8 106.8(10) . . ?
C42 C41 H41A 110.4 . . ?
O8 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
O8 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O8 C40 C39 109.1(10) . . ?
O8 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O8 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C43 N9 C44 125.0(15) . . ?
C43 N9 C45 124.2(14) . . ?
C44 N9 C45 110.8(10) . . ?
O9 C43 N9 154(2) . . ?
O9 C43 H46 102.8 . . ?
N9 C43 H46 102.8 . . ?
N9 C45 H45A 109.5 . . ?
N9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N9 C44 H44A 109.5 . . ?
N9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 N8 2.153(5) . ?
Fe1 N7 2.156(5) . ?
Fe1 N2 2.177(5) . ?
Fe1 N5 2.184(6) . ?
Fe1 N4 2.207(5) . ?
Fe1 N1 2.229(5) . ?
N4 C17 1.328(8) . ?
N4 C21 1.350(8) . ?
N7 C33 1.450(7) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N1 C1 1.337(8) . ?
N1 C5 1.349(8) . ?
O1 C16 1.227(7) . ?
O2 C9 1.228(8) . ?
N5 C23 1.354(8) . ?
N5 C22 1.364(7) . ?
N2 C6 1.359(7) . ?
N2 C7 1.366(8) . ?
C6 N3 1.333(7) . ?
C6 C5 1.463(9) . ?
C5 C4 1.388(8) . ?
C7 C8 1.387(8) . ?
C7 C16 1.456(9) . ?
C3 C4 1.365(9) . ?
C3 C2 1.368(10) . ?
C3 H3 0.9300 . ?
C15 C14 1.391(9) . ?
C15 C10 1.406(9) . ?
C15 C16 1.478(9) . ?
C9 C8 1.444(10) . ?
C9 C10 1.490(10) . ?
C8 N3 1.361(8) . ?
C2 C1 1.370(9) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C10 C11 1.397(10) . ?
C14 C13 1.391(10) . ?
C14 H14 0.9300 . ?
C13 C12 1.361(10) . ?
C13 H13 0.9300 . ?
C12 C11 1.366(10) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C23 C24 1.382(8) . ?
C23 C32 1.439(9) . ?
C24 N6 1.369(8) . ?
C24 C25 1.460(10) . ?
C22 N6 1.358(8) . ?
C22 C21 1.441(9) . ?
C25 O4 1.230(7) . ?
C25 C26 1.470(9) . ?
C17 C18 1.381(8) . ?
C17 H17 0.9300 . ?
C27 C28 1.368(11) . ?
C27 C26 1.378(10) . ?
C27 H27 0.9300 . ?
C32 O3 1.224(7) . ?
C32 C31 1.494(10) . ?
C19 C18 1.364(9) . ?
C19 C20 1.378(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(8) . ?
C20 H20 0.9300 . ?
C31 C30 1.370(9) . ?
C31 C26 1.418(9) . ?
C30 C29 1.381(11) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C29 C28 1.371(11) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
N8 C34 1.486(8) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
C33 C34 1.418(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O5 C38 1.382(14) . ?
O5 C35 1.386(11) . ?
O6 C36 1.350(12) . ?
O6 C37 1.412(13) . ?
C36 C35 1.237(14) . ?
C36 H47 0.9700 . ?
C36 H48 0.9700 . ?
C37 C38 1.249(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
O7 C42 1.386(11) . ?
O7 C39 1.393(12) . ?
O8 C40 1.422(14) . ?
O8 C41 1.448(14) . ?
C42 C41 1.432(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C39 C40 1.434(14) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
N9 C43 1.202(11) . ?
N9 C44 1.389(11) . ?
N9 C45 1.408(12) . ?
C43 O9 1.065(11) . ?
C43 H46 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
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
C7 N2 C6 N3 -0.7(7) . . . . ?
Fe1 N2 C6 N3 173.6(4) . . . . ?
C7 N2 C6 C5 178.2(5) . . . . ?
Fe1 N2 C6 C5 -7.5(6) . . . . ?
C1 N1 C5 C4 0.1(9) . . . . ?
Fe1 N1 C5 C4 -178.1(4) . . . . ?
C1 N1 C5 C6 -176.7(6) . . . . ?
Fe1 N1 C5 C6 5.1(7) . . . . ?
N3 C6 C5 N1 -179.6(5) . . . . ?
N2 C6 C5 N1 1.6(8) . . . . ?
N3 C6 C5 C4 3.6(9) . . . . ?
N2 C6 C5 C4 -175.2(5) . . . . ?
C6 N2 C7 C8 0.2(6) . . . . ?
Fe1 N2 C7 C8 -170.9(5) . . . . ?
C6 N2 C7 C16 -177.1(6) . . . . ?
Fe1 N2 C7 C16 11.8(11) . . . . ?
N2 C7 C8 N3 0.4(7) . . . . ?
C16 C7 C8 N3 177.8(5) . . . . ?
N2 C7 C8 C9 178.7(6) . . . . ?
C16 C7 C8 C9 -3.8(10) . . . . ?
O2 C9 C8 N3 1.4(11) . . . . ?
C10 C9 C8 N3 -178.6(5) . . . . ?
O2 C9 C8 C7 -176.6(6) . . . . ?
C10 C9 C8 C7 3.4(9) . . . . ?
C4 C3 C2 C1 0.6(12) . . . . ?
C5 N1 C1 C2 0.0(10) . . . . ?
Fe1 N1 C1 C2 177.8(5) . . . . ?
C3 C2 C1 N1 -0.3(12) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
N1 C5 C4 C3 0.2(10) . . . . ?
C6 C5 C4 C3 176.8(6) . . . . ?
N2 C7 C16 O1 -0.6(10) . . . . ?
C8 C7 C16 O1 -177.6(6) . . . . ?
N2 C7 C16 C15 177.7(6) . . . . ?
C8 C7 C16 C15 0.7(9) . . . . ?
C14 C15 C16 O1 0.4(10) . . . . ?
C10 C15 C16 O1 -179.0(6) . . . . ?
C14 C15 C16 C7 -177.9(6) . . . . ?
C10 C15 C16 C7 2.6(9) . . . . ?
C14 C15 C10 C11 -0.1(10) . . . . ?
C16 C15 C10 C11 179.3(6) . . . . ?
C14 C15 C10 C9 177.5(6) . . . . ?
C16 C15 C10 C9 -3.0(10) . . . . ?
O2 C9 C10 C11 -2.3(10) . . . . ?
C8 C9 C10 C11 177.7(6) . . . . ?
O2 C9 C10 C15 -180.0(6) . . . . ?
C8 C9 C10 C15 0.0(9) . . . . ?
C10 C15 C14 C13 0.2(10) . . . . ?
C16 C15 C14 C13 -179.3(6) . . . . ?
C15 C14 C13 C12 0.2(11) . . . . ?
C14 C13 C12 C11 -0.6(12) . . . . ?
C13 C12 C11 C10 0.7(12) . . . . ?
C15 C10 C11 C12 -0.3(11) . . . . ?
C9 C10 C11 C12 -178.0(6) . . . . ?
C22 N5 C23 C24 -1.4(7) . . . . ?
Fe1 N5 C23 C24 160.4(5) . . . . ?
C22 N5 C23 C32 176.5(6) . . . . ?
Fe1 N5 C23 C32 -21.7(12) . . . . ?
N5 C23 C24 N6 2.7(7) . . . . ?
C32 C23 C24 N6 -175.4(6) . . . . ?
N5 C23 C24 C25 -177.9(6) . . . . ?
C32 C23 C24 C25 4.0(10) . . . . ?
C23 N5 C22 N6 -0.3(7) . . . . ?
Fe1 N5 C22 N6 -168.7(4) . . . . ?
C23 N5 C22 C21 178.4(6) . . . . ?
Fe1 N5 C22 C21 9.9(7) . . . . ?
N6 C24 C25 O4 -1.7(11) . . . . ?
C23 C24 C25 O4 178.9(6) . . . . ?
N6 C24 C25 C26 -178.7(6) . . . . ?
C23 C24 C25 C26 2.0(9) . . . . ?
C21 N4 C17 C18 0.2(10) . . . . ?
Fe1 N4 C17 C18 -179.4(5) . . . . ?
N5 C23 C32 O3 -7.0(11) . . . . ?
C24 C23 C32 O3 170.7(7) . . . . ?
N5 C23 C32 C31 173.5(6) . . . . ?
C24 C23 C32 C31 -8.8(9) . . . . ?
C18 C19 C20 C21 -0.9(11) . . . . ?
O3 C32 C31 C30 8.3(11) . . . . ?
C23 C32 C31 C30 -172.1(6) . . . . ?
O3 C32 C31 C26 -171.6(6) . . . . ?
C23 C32 C31 C26 8.0(10) . . . . ?
C28 C27 C26 C31 1.0(12) . . . . ?
C28 C27 C26 C25 -177.5(7) . . . . ?
C30 C31 C26 C27 -0.7(10) . . . . ?
C32 C31 C26 C27 179.2(7) . . . . ?
C30 C31 C26 C25 177.6(7) . . . . ?
C32 C31 C26 C25 -2.5(10) . . . . ?
O4 C25 C26 C27 -1.2(11) . . . . ?
C24 C25 C26 C27 175.7(7) . . . . ?
O4 C25 C26 C31 -179.6(7) . . . . ?
C24 C25 C26 C31 -2.6(9) . . . . ?
C17 N4 C21 C20 -1.3(9) . . . . ?
Fe1 N4 C21 C20 178.4(5) . . . . ?
C17 N4 C21 C22 179.7(6) . . . . ?
Fe1 N4 C21 C22 -0.6(7) . . . . ?
C19 C20 C21 N4 1.7(10) . . . . ?
C19 C20 C21 C22 -179.4(6) . . . . ?
N6 C22 C21 N4 172.0(6) . . . . ?
N5 C22 C21 N4 -6.5(9) . . . . ?
N6 C22 C21 C20 -7.0(10) . . . . ?
N5 C22 C21 C20 174.5(6) . . . . ?
C26 C31 C30 C29 0.3(12) . . . . ?
C32 C31 C30 C29 -179.6(8) . . . . ?
C20 C19 C18 C17 -0.1(11) . . . . ?
N4 C17 C18 C19 0.5(11) . . . . ?
C31 C30 C29 C28 0.0(14) . . . . ?
C26 C27 C28 C29 -0.7(13) . . . . ?
C30 C29 C28 C27 0.2(14) . . . . ?
N2 C6 N3 C8 0.9(7) . . . . ?
C5 C6 N3 C8 -177.9(5) . . . . ?
C7 C8 N3 C6 -0.7(7) . . . . ?
C9 C8 N3 C6 -179.0(6) . . . . ?
N5 C22 N6 C24 1.8(7) . . . . ?
C21 C22 N6 C24 -176.8(6) . . . . ?
C23 C24 N6 C22 -2.6(6) . . . . ?
C25 C24 N6 C22 177.9(6) . . . . ?
Fe1 N7 C33 C34 -30.7(9) . . . . ?
N7 C33 C34 N8 47.9(11) . . . . ?
Fe1 N8 C34 C33 -39.3(9) . . . . ?
C37 O6 C36 C35 11(3) . . . . ?
C36 O6 C37 C38 -8(3) . . . . ?
O6 C36 C35 O5 -15(3) . . . . ?
C38 O5 C35 C36 14(3) . . . . ?
O6 C37 C38 O5 10(4) . . . . ?
C35 O5 C38 C37 -12(3) . . . . ?
C39 O7 C42 C41 62.6(13) . . . . ?
C42 O7 C39 C40 -61.3(13) . . . . ?
O7 C42 C41 O8 -60.8(15) . . . . ?
C40 O8 C41 C42 57.1(14) . . . . ?
C41 O8 C40 C39 -58.6(16) . . . . ?
O7 C39 C40 O8 61.5(16) . . . . ?
C44 N9 C43 O9 -178(3) . . . . ?
C45 N9 C43 O9 3(4) . . . . ?
