#------------------------------------------------------------------------------
#$Date: 2020-03-04 12:54:35 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703648.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_7703648
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                101.544(4)
_cell_angle_beta                 100.791(4)
_cell_angle_gamma                100.566(4)
_cell_formula_units_Z            2
_cell_length_a                   11.088(3)
_cell_length_b                   12.398(3)
_cell_length_c                   16.239(4)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.57
_cell_volume                     2091.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0631
_diffrn_reflns_av_unetI/netI     0.1429
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10032
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.808
_diffrn_reflns_theta_max         24.808
_diffrn_reflns_theta_min         1.316
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.451
_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         1.106
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7103
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4185
_reflns_number_total             7103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03946e2.cif
_cod_data_source_block           Comp1_100K
_cod_original_cell_volume        2091.3(8)
_cod_database_code               7703648
_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   0.919
_shelx_estimated_absorpt_t_max   0.950
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 0.76962(7) 0.74987(7) 0.51298(6) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.8382(4) 0.8770(4) 0.6166(3) 0.0205(11) Uani 1 1 d . . . . .
N7 N 0.9437(4) 0.7224(4) 0.5201(3) 0.0221(12) Uani 1 1 d . . . . .
H7A H 0.999497 0.788538 0.525617 0.027 Uiso 1 1 calc R U . . .
H7B H 0.967097 0.695480 0.567389 0.027 Uiso 1 1 calc R U . . .
N1 N 0.5913(4) 0.7663(4) 0.4998(3) 0.0206(12) Uani 1 1 d . . . . .
O1 O 0.9688(3) 0.5986(3) 0.6517(3) 0.0288(11) Uani 1 1 d . . . . .
O2 O 0.5382(4) 0.3811(4) 0.7188(3) 0.0387(12) Uani 1 1 d . . . . .
N5 N 0.8079(4) 0.8728(4) 0.4521(3) 0.0191(11) Uani 1 1 d . . . . .
N2 N 0.7124(4) 0.6406(4) 0.5821(3) 0.0205(12) Uani 1 1 d . . . . .
C6 C 0.5860(5) 0.6263(5) 0.5773(4) 0.0169(13) Uani 1 1 d . . . . .
C5 C 0.5171(5) 0.6950(5) 0.5329(4) 0.0184(13) Uani 1 1 d . . . . .
C7 C 0.7457(5) 0.5697(5) 0.6335(4) 0.0187(13) Uani 1 1 d . . . . .
C3 C 0.3353(5) 0.7657(5) 0.4896(4) 0.0241(15) Uani 1 1 d . . . . .
H3 H 0.248837 0.765916 0.486109 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8735(5) 0.4745(5) 0.7271(4) 0.0227(14) Uani 1 1 d . . . . .
C9 C 0.6352(5) 0.4334(5) 0.7066(4) 0.0278(15) Uani 1 1 d . . . . .
C8 C 0.6374(5) 0.5159(5) 0.6544(4) 0.0224(14) Uani 1 1 d . . . . .
C2 C 0.4093(5) 0.8384(5) 0.4549(4) 0.0279(16) Uani 1 1 d . . . . .
H2 H 0.373964 0.889775 0.427102 0.033 Uiso 1 1 calc R U . . .
C1 C 0.5352(5) 0.8365(5) 0.4606(4) 0.0260(15) Uani 1 1 d . . . . .
H1 H 0.584144 0.886728 0.435773 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3908(5) 0.6929(5) 0.5294(4) 0.0244(15) Uani 1 1 d . . . . .
H4 H 0.343053 0.641791 0.554211 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8703(5) 0.5522(5) 0.6673(4) 0.0253(15) Uani 1 1 d . . . . .
C10 C 0.7626(5) 0.4177(5) 0.7458(4) 0.0283(16) Uani 1 1 d . . . . .
C14 C 0.9901(6) 0.4583(5) 0.7664(4) 0.0304(16) Uani 1 1 d . . . . .
H14 H 1.064922 0.494400 0.753271 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9975(6) 0.3906(6) 0.8238(5) 0.0369(18) Uani 1 1 d . . . . .
H13 H 1.077319 0.381019 0.850637 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8887(6) 0.3361(6) 0.8426(5) 0.0370(18) Uani 1 1 d . . . . .
H12 H 0.893859 0.289225 0.882161 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7729(6) 0.3504(5) 0.8036(5) 0.0342(17) Uani 1 1 d . . . . .
H11 H 0.698827 0.313031 0.816830 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7856(5) 0.9021(5) 0.3732(4) 0.0211(14) Uani 1 1 d . . . . .
C24 C 0.8115(5) 1.0198(5) 0.3902(4) 0.0211(14) Uani 1 1 d . . . . .
C22 C 0.8460(4) 0.9764(5) 0.5098(4) 0.0179(14) Uani 1 1 d . . . . .
C25 C 0.7893(5) 1.0815(5) 0.3221(4) 0.0273(16) Uani 1 1 d . . . . .
C17 C 0.8609(5) 0.8711(5) 0.6990(4) 0.0246(15) Uani 1 1 d . . . . .
H17 H 0.841532 0.799003 0.711360 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7009(5) 1.0605(6) 0.1675(4) 0.0344(17) Uani 1 1 d . . . . .
H27 H 0.715736 1.140610 0.178676 0.041 Uiso 1 1 calc R U . . .
C32 C 0.7497(5) 0.8294(5) 0.2869(4) 0.0249(15) Uani 1 1 d . . . . .
C19 C 0.9419(5) 1.0721(5) 0.7501(4) 0.0274(15) Uani 1 1 d . . . . .
H19 H 0.976767 1.138034 0.795723 0.033 Uiso 1 1 calc R U . . .
C20 C 0.9201(5) 1.0788(5) 0.6658(4) 0.0244(15) Uani 1 1 d . . . . .
H20 H 0.939026 1.150032 0.651963 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7145(5) 0.8902(5) 0.2167(4) 0.0289(16) Uani 1 1 d . . . . .
C26 C 0.7351(5) 1.0085(5) 0.2333(4) 0.0267(15) Uani 1 1 d . . . . .
C21 C 0.8706(5) 0.9814(5) 0.6010(4) 0.0206(14) Uani 1 1 d . . . . .
C30 C 0.6581(5) 0.8252(6) 0.1334(4) 0.0336(17) Uani 1 1 d . . . . .
H30 H 0.644041 0.745163 0.121432 0.040 Uiso 1 1 calc R U . . .
C18 C 0.9115(5) 0.9653(5) 0.7675(4) 0.0293(15) Uani 1 1 d . . . . .
H18 H 0.925304 0.957695 0.825335 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6226(6) 0.8772(7) 0.0679(5) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.583025 0.832431 0.011218 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6442(6) 0.9934(7) 0.0842(5) 0.0437(19) Uani 1 1 d . . . . .
H28 H 0.620284 1.028138 0.038539 0.052 Uiso 1 1 calc R U . . .
N3 N 0.5351(4) 0.5520(4) 0.6186(3) 0.0223(12) Uani 1 1 d . . . . .
N6 N 0.8507(4) 1.0675(4) 0.4750(3) 0.0231(12) Uani 1 1 d . . . . .
O3 O 0.7480(4) 0.7284(4) 0.2681(3) 0.0302(11) Uani 1 1 d . . . . .
O4 O 0.8094(4) 1.1850(4) 0.3376(3) 0.0386(13) Uani 1 1 d . . . . .
N8 N 0.7212(4) 0.6186(4) 0.4082(3) 0.0227(12) Uani 1 1 d . . . . .
H8A H 0.645141 0.574001 0.406019 0.027 Uiso 1 1 calc R U . . .
H8B H 0.715493 0.644112 0.359139 0.027 Uiso 1 1 calc R U . . .
C33 C 0.9458(5) 0.6395(5) 0.4412(4) 0.0234(14) Uani 1 1 d . . . . .
H33A H 1.016335 0.601844 0.452916 0.028 Uiso 1 1 calc R U . . .
H33B H 0.956507 0.677741 0.394207 0.028 Uiso 1 1 calc R U . . .
C34 C 0.8205(5) 0.5537(5) 0.4158(4) 0.0260(15) Uani 1 1 d . . . . .
H34A H 0.812817 0.500024 0.359974 0.031 Uiso 1 1 calc R U . . .
H34B H 0.813178 0.510358 0.460337 0.031 Uiso 1 1 calc R U . . .
O5 O 0.5937(5) 0.3047(4) 0.1177(4) 0.0554(15) Uani 1 1 d . . . . .
O6 O 0.6578(5) 0.5150(4) 0.0738(4) 0.0544(15) Uani 1 1 d . . . . .
C36 C 0.5687(7) 0.4938(6) 0.1240(5) 0.049(2) Uani 1 1 d . . . . .
H36A H 0.483180 0.465817 0.085575 0.059 Uiso 1 1 calc R U . . .
H36B H 0.569893 0.565343 0.164673 0.059 Uiso 1 1 calc R U . . .
C37 C 0.6602(9) 0.4103(7) 0.0185(6) 0.065(2) Uani 1 1 d . . . . .
H37A H 0.727728 0.423714 -0.012969 0.078 Uiso 1 1 calc R U . . .
H37B H 0.578825 0.381235 -0.024785 0.078 Uiso 1 1 calc R U . . .
C35 C 0.5961(7) 0.4094(7) 0.1734(6) 0.057(2) Uani 1 1 d . . . . .
H35A H 0.680264 0.438661 0.213515 0.068 Uiso 1 1 calc R U . . .
H35B H 0.532844 0.397434 0.208338 0.068 Uiso 1 1 calc R U . . .
C38 C 0.6828(8) 0.3229(8) 0.0678(7) 0.071(3) Uani 1 1 d . . . . .
H38A H 0.678587 0.250855 0.026757 0.085 Uiso 1 1 calc R U . . .
H38B H 0.768440 0.347907 0.106239 0.085 Uiso 1 1 calc R U . . .
O7 O 0.1259(4) 0.2745(4) 0.1577(3) 0.0451(13) Uani 1 1 d . . . . .
O8 O 0.0200(8) 0.2083(7) -0.0216(4) 0.104(3) Uani 1 1 d . . . . .
C42 C -0.0061(6) 0.2468(7) 0.1224(5) 0.053(2) Uani 1 1 d . . . . .
H42A H -0.034133 0.316514 0.115451 0.063 Uiso 1 1 calc R U . . .
H42B H -0.050059 0.215329 0.163127 0.063 Uiso 1 1 calc R U . . .
C39 C 0.1860(8) 0.3190(9) 0.0986(6) 0.069(3) Uani 1 1 d . . . . .
H39A H 0.278474 0.337373 0.121718 0.082 Uiso 1 1 calc R U . . .
H39B H 0.160719 0.390089 0.092553 0.082 Uiso 1 1 calc R U . . .
C41 C -0.0420(9) 0.1630(8) 0.0370(6) 0.076(3) Uani 1 1 d . . . . .
H41A H -0.017405 0.091811 0.043776 0.091 Uiso 1 1 calc R U . . .
H41B H -0.134471 0.145698 0.014264 0.091 Uiso 1 1 calc R U . . .
C40 C 0.1544(10) 0.2402(11) 0.0137(7) 0.108(5) Uani 1 1 d . . . . .
H40A H 0.196260 0.276050 -0.026076 0.130 Uiso 1 1 calc R U . . .
H40B H 0.186351 0.171750 0.018674 0.130 Uiso 1 1 calc R U . . .
N9 N 0.4044(5) 0.0415(3) 0.2193(2) 0.0421(16) Uani 1 1 d D . . . .
C43 C 0.3515(9) -0.0215(2) 0.1422(2) 0.206(11) Uani 1 1 d D . . . .
H46 H 0.336436 0.021061 0.100238 0.247 Uiso 1 1 calc DR U . . .
O9 O 0.3177(5) -0.1217(3) 0.1124(3) 0.0698(18) Uani 1 1 d D . . . .
C45 C 0.4322(9) 0.0064(8) 0.2887(3) 0.168(8) Uani 1 1 d D . . . .
H45A H 0.396929 0.045900 0.333664 0.252 Uiso 1 1 calc R U . . .
H45B H 0.524118 0.021714 0.308839 0.252 Uiso 1 1 calc R U . . .
H45C H 0.396769 -0.075190 0.276264 0.252 Uiso 1 1 calc R U . . .
C44 C 0.4280(12) 0.1519(5) 0.2206(7) 0.234(12) Uani 1 1 d . . . . .
H44A H 0.379315 0.162964 0.167290 0.352 Uiso 1 1 calc DR U . . .
H44B H 0.518224 0.179668 0.225136 0.352 Uiso 1 1 calc R U . . .
H44C H 0.403816 0.193840 0.270443 0.352 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'
F F 0.0171 0.0103 '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
N4 Fe1 N1 95.0(2) . . ?
N4 Fe1 N5 82.3(2) . . ?
N1 Fe1 N5 90.35(17) . . ?
N4 Fe1 N7 89.02(19) . . ?
N1 Fe1 N7 175.8(2) . . ?
N5 Fe1 N7 91.16(18) . . ?
N4 Fe1 N2 93.1(2) . . ?
N1 Fe1 N2 82.06(17) . . ?
N5 Fe1 N2 170.8(2) . . ?
N7 Fe1 N2 96.78(18) . . ?
N4 Fe1 N8 173.15(18) . . ?
N1 Fe1 N8 91.80(19) . . ?
N5 Fe1 N8 97.4(2) . . ?
N7 Fe1 N8 84.14(19) . . ?
N2 Fe1 N8 88.2(2) . . ?
C17 N4 C21 117.0(5) . . ?
C17 N4 Fe1 127.3(4) . . ?
C21 N4 Fe1 115.6(4) . . ?
C33 N7 Fe1 109.9(3) . . ?
C33 N7 H7A 109.7 . . ?
Fe1 N7 H7A 109.7 . . ?
C33 N7 H7B 109.7 . . ?
Fe1 N7 H7B 109.7 . . ?
H7A N7 H7B 108.2 . . ?
C1 N1 C5 116.3(5) . . ?
C1 N1 Fe1 128.6(4) . . ?
C5 N1 Fe1 115.0(3) . . ?
C22 N5 C23 102.2(4) . . ?
C22 N5 Fe1 110.6(4) . . ?
C23 N5 Fe1 144.8(4) . . ?
C6 N2 C7 102.2(4) . . ?
C6 N2 Fe1 110.8(3) . . ?
C7 N2 Fe1 146.9(4) . . ?
N3 C6 N2 116.6(4) . . ?
N3 C6 C5 124.5(5) . . ?
N2 C6 C5 118.8(5) . . ?
N1 C5 C4 123.6(5) . . ?
N1 C5 C6 112.8(4) . . ?
C4 C5 C6 123.5(5) . . ?
N2 C7 C8 108.6(4) . . ?
N2 C7 C16 129.3(5) . . ?
C8 C7 C16 122.1(5) . . ?
C4 C3 C2 117.9(5) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C14 C15 C10 118.8(5) . . ?
C14 C15 C16 118.8(5) . . ?
C10 C15 C16 122.3(5) . . ?
O2 C9 C8 123.3(5) . . ?
O2 C9 C10 122.0(6) . . ?
C8 C9 C10 114.7(5) . . ?
N3 C8 C7 110.2(5) . . ?
N3 C8 C9 125.5(5) . . ?
C7 C8 C9 124.4(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C1 C2 122.9(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
O1 C16 C7 124.7(5) . . ?
O1 C16 C15 120.2(5) . . ?
C7 C16 C15 115.1(5) . . ?
C11 C10 C15 119.2(5) . . ?
C11 C10 C9 119.7(5) . . ?
C15 C10 C9 121.1(5) . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C10 C11 C12 121.4(6) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
N5 C23 C24 107.7(5) . . ?
N5 C23 C32 128.9(5) . . ?
C24 C23 C32 123.3(5) . . ?
N6 C24 C23 111.7(5) . . ?
N6 C24 C25 125.2(6) . . ?
C23 C24 C25 123.0(6) . . ?
N6 C22 N5 115.9(5) . . ?
N6 C22 C21 125.0(5) . . ?
N5 C22 C21 119.0(5) . . ?
O4 C25 C24 122.7(6) . . ?
O4 C25 C26 122.4(5) . . ?
C24 C25 C26 114.8(5) . . ?
N4 C17 C18 123.0(6) . . ?
N4 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C26 C27 C28 119.0(7) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
O3 C32 C23 125.8(6) . . ?
O3 C32 C31 120.4(6) . . ?
C23 C32 C31 113.7(5) . . ?
C20 C19 C18 118.4(6) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 119.4(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C30 C31 C26 119.3(6) . . ?
C30 C31 C32 118.2(6) . . ?
C26 C31 C32 122.5(6) . . ?
C27 C26 C31 120.6(6) . . ?
C27 C26 C25 117.9(6) . . ?
C31 C26 C25 121.4(5) . . ?
N4 C21 C20 123.1(6) . . ?
N4 C21 C22 111.9(5) . . ?
C20 C21 C22 125.0(5) . . ?
C29 C30 C31 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C17 C18 C19 119.0(6) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C28 C29 C30 120.5(7) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C6 N3 C8 102.4(4) . . ?
C24 N6 C22 102.6(5) . . ?
C34 N8 Fe1 107.3(3) . . ?
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 . . ?
N7 C33 C34 106.7(5) . . ?
N7 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
N7 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
N8 C34 C33 106.5(5) . . ?
N8 C34 H34A 110.4 . . ?
C33 C34 H34A 110.4 . . ?
N8 C34 H34B 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C38 O5 C35 108.8(6) . . ?
C36 O6 C37 109.0(6) . . ?
O6 C36 C35 111.5(7) . . ?
O6 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
O6 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
O6 C37 C38 112.1(7) . . ?
O6 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O6 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O5 C35 C36 111.4(7) . . ?
O5 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
O5 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
O5 C38 C37 111.8(7) . . ?
O5 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
O5 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C39 O7 C42 108.0(6) . . ?
C41 O8 C40 110.1(6) . . ?
O7 C42 C41 111.9(7) . . ?
O7 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
O7 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
O7 C39 C40 112.3(9) . . ?
O7 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
O7 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
O8 C41 C42 109.3(8) . . ?
O8 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O8 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
O8 C40 C39 111.2(8) . . ?
O8 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
O8 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C45 N9 C43 126.2(3) . . ?
C45 N9 C44 121.8(6) . . ?
C43 N9 C44 112.0(6) . . ?
O9 C43 N9 133.82(4) . . ?
O9 C43 H46 113.1 . . ?
N9 C43 H46 113.1 . . ?
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 N4 1.979(5) . ?
Fe1 N1 2.001(4) . ?
Fe1 N5 2.001(5) . ?
Fe1 N7 2.007(4) . ?
Fe1 N2 2.014(5) . ?
Fe1 N8 2.015(5) . ?
N4 C17 1.333(7) . ?
N4 C21 1.366(7) . ?
N7 C33 1.480(8) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N1 C1 1.350(7) . ?
N1 C5 1.356(7) . ?
O1 C16 1.233(7) . ?
O2 C9 1.221(7) . ?
N5 C22 1.370(7) . ?
N5 C23 1.391(7) . ?
N2 C6 1.366(7) . ?
N2 C7 1.380(7) . ?
C6 N3 1.347(7) . ?
C6 C5 1.451(7) . ?
C5 C4 1.386(7) . ?
C7 C8 1.398(8) . ?
C7 C16 1.459(7) . ?
C3 C4 1.380(8) . ?
C3 C2 1.382(8) . ?
C3 H3 0.9500 . ?
C15 C14 1.399(7) . ?
C15 C10 1.417(8) . ?
C15 C16 1.499(8) . ?
C9 C8 1.452(8) . ?
C9 C10 1.501(8) . ?
C8 N3 1.367(7) . ?
C2 C1 1.387(8) . ?
C2 H2 0.9500 . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C10 C11 1.377(8) . ?
C14 C13 1.374(8) . ?
C14 H14 0.9500 . ?
C13 C12 1.388(9) . ?
C13 H13 0.9500 . ?
C12 C11 1.379(8) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C23 C24 1.394(8) . ?
C23 C32 1.445(9) . ?
C24 N6 1.338(8) . ?
C24 C25 1.475(8) . ?
C22 N6 1.358(7) . ?
C22 C21 1.441(8) . ?
C25 O4 1.226(7) . ?
C25 C26 1.488(9) . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C27 C26 1.385(8) . ?
C27 C28 1.398(10) . ?
C27 H27 0.9500 . ?
C32 O3 1.224(7) . ?
C32 C31 1.517(8) . ?
C19 C20 1.367(9) . ?
C19 C18 1.402(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(8) . ?
C20 H20 0.9500 . ?
C31 C30 1.391(9) . ?
C31 C26 1.404(8) . ?
C30 C29 1.382(9) . ?
C30 H30 0.9500 . ?
C18 H18 0.9500 . ?
C29 C28 1.379(10) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
N8 C34 1.479(7) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
C33 C34 1.517(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O5 C38 1.405(11) . ?
O5 C35 1.418(9) . ?
O6 C36 1.415(9) . ?
O6 C37 1.432(10) . ?
C36 C35 1.481(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.500(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O7 C39 1.409(9) . ?
O7 C42 1.419(7) . ?
O8 C41 1.417(12) . ?
O8 C40 1.442(12) . ?
C42 C41 1.493(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C39 C40 1.461(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N9 C45 1.292(9) . ?
N9 C43 1.3000(3) . ?
N9 C44 1.341(8) . ?
C43 O9 1.2000(3) . ?
C43 H46 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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 -1.5(7) . . . . ?
Fe1 N2 C6 N3 177.8(4) . . . . ?
C7 N2 C6 C5 175.4(5) . . . . ?
Fe1 N2 C6 C5 -5.4(7) . . . . ?
C1 N1 C5 C4 -1.1(9) . . . . ?
Fe1 N1 C5 C4 -179.5(5) . . . . ?
C1 N1 C5 C6 -177.3(5) . . . . ?
Fe1 N1 C5 C6 4.3(6) . . . . ?
N3 C6 C5 N1 177.4(5) . . . . ?
N2 C6 C5 N1 0.8(8) . . . . ?
N3 C6 C5 C4 1.2(10) . . . . ?
N2 C6 C5 C4 -175.4(6) . . . . ?
C6 N2 C7 C8 1.4(6) . . . . ?
Fe1 N2 C7 C8 -177.4(6) . . . . ?
C6 N2 C7 C16 -175.8(6) . . . . ?
Fe1 N2 C7 C16 5.5(12) . . . . ?
N2 C7 C8 N3 -1.0(7) . . . . ?
C16 C7 C8 N3 176.4(6) . . . . ?
N2 C7 C8 C9 178.9(6) . . . . ?
C16 C7 C8 C9 -3.7(10) . . . . ?
O2 C9 C8 N3 5.4(11) . . . . ?
C10 C9 C8 N3 -173.9(6) . . . . ?
O2 C9 C8 C7 -174.4(7) . . . . ?
C10 C9 C8 C7 6.3(10) . . . . ?
C4 C3 C2 C1 0.1(10) . . . . ?
C5 N1 C1 C2 1.0(9) . . . . ?
Fe1 N1 C1 C2 179.1(5) . . . . ?
C3 C2 C1 N1 -0.6(10) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
N1 C5 C4 C3 0.7(10) . . . . ?
C6 C5 C4 C3 176.5(6) . . . . ?
N2 C7 C16 O1 -2.3(11) . . . . ?
C8 C7 C16 O1 -179.1(6) . . . . ?
N2 C7 C16 C15 175.6(6) . . . . ?
C8 C7 C16 C15 -1.2(9) . . . . ?
C14 C15 C16 O1 1.7(9) . . . . ?
C10 C15 C16 O1 -178.9(6) . . . . ?
C14 C15 C16 C7 -176.3(6) . . . . ?
C10 C15 C16 C7 3.2(9) . . . . ?
C14 C15 C10 C11 1.6(10) . . . . ?
C16 C15 C10 C11 -177.9(6) . . . . ?
C14 C15 C10 C9 179.1(6) . . . . ?
C16 C15 C10 C9 -0.4(10) . . . . ?
O2 C9 C10 C11 -6.0(11) . . . . ?
C8 C9 C10 C11 173.3(6) . . . . ?
O2 C9 C10 C15 176.5(6) . . . . ?
C8 C9 C10 C15 -4.2(9) . . . . ?
C10 C15 C14 C13 -1.6(10) . . . . ?
C16 C15 C14 C13 177.9(6) . . . . ?
C15 C14 C13 C12 0.9(11) . . . . ?
C14 C13 C12 C11 -0.1(11) . . . . ?
C15 C10 C11 C12 -0.9(11) . . . . ?
C9 C10 C11 C12 -178.4(7) . . . . ?
C13 C12 C11 C10 0.1(11) . . . . ?
C22 N5 C23 C24 -0.3(5) . . . . ?
Fe1 N5 C23 C24 158.3(5) . . . . ?
C22 N5 C23 C32 176.2(5) . . . . ?
Fe1 N5 C23 C32 -25.2(10) . . . . ?
N5 C23 C24 N6 1.0(6) . . . . ?
C32 C23 C24 N6 -175.8(5) . . . . ?
N5 C23 C24 C25 -175.3(5) . . . . ?
C32 C23 C24 C25 7.9(8) . . . . ?
C23 N5 C22 N6 -0.5(6) . . . . ?
Fe1 N5 C22 N6 -167.5(3) . . . . ?
C23 N5 C22 C21 176.0(4) . . . . ?
Fe1 N5 C22 C21 9.0(5) . . . . ?
N6 C24 C25 O4 2.5(9) . . . . ?
C23 C24 C25 O4 178.3(5) . . . . ?
N6 C24 C25 C26 -174.9(5) . . . . ?
C23 C24 C25 C26 0.8(8) . . . . ?
C21 N4 C17 C18 1.9(8) . . . . ?
Fe1 N4 C17 C18 178.8(4) . . . . ?
N5 C23 C32 O3 -9.9(9) . . . . ?
C24 C23 C32 O3 166.1(5) . . . . ?
N5 C23 C32 C31 171.2(5) . . . . ?
C24 C23 C32 C31 -12.8(7) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
O3 C32 C31 C30 11.9(8) . . . . ?
C23 C32 C31 C30 -169.2(5) . . . . ?
O3 C32 C31 C26 -169.0(5) . . . . ?
C23 C32 C31 C26 9.9(8) . . . . ?
C28 C27 C26 C31 0.7(9) . . . . ?
C28 C27 C26 C25 -176.9(6) . . . . ?
C30 C31 C26 C27 -0.5(9) . . . . ?
C32 C31 C26 C27 -179.6(6) . . . . ?
C30 C31 C26 C25 177.0(6) . . . . ?
C32 C31 C26 C25 -2.1(9) . . . . ?
O4 C25 C26 C27 -3.4(9) . . . . ?
C24 C25 C26 C27 174.1(5) . . . . ?
O4 C25 C26 C31 179.1(6) . . . . ?
C24 C25 C26 C31 -3.5(8) . . . . ?
C17 N4 C21 C20 -2.4(8) . . . . ?
Fe1 N4 C21 C20 -179.7(4) . . . . ?
C17 N4 C21 C22 177.8(5) . . . . ?
Fe1 N4 C21 C22 0.5(5) . . . . ?
C19 C20 C21 N4 1.8(8) . . . . ?
C19 C20 C21 C22 -178.4(5) . . . . ?
N6 C22 C21 N4 169.6(4) . . . . ?
N5 C22 C21 N4 -6.5(6) . . . . ?
N6 C22 C21 C20 -10.2(8) . . . . ?
N5 C22 C21 C20 173.7(5) . . . . ?
C26 C31 C30 C29 -0.2(10) . . . . ?
C32 C31 C30 C29 178.9(6) . . . . ?
N4 C17 C18 C19 -0.8(9) . . . . ?
C20 C19 C18 C17 0.1(8) . . . . ?
C31 C30 C29 C28 0.9(11) . . . . ?
C30 C29 C28 C27 -0.8(11) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
N2 C6 N3 C8 0.9(7) . . . . ?
C5 C6 N3 C8 -175.7(6) . . . . ?
C7 C8 N3 C6 0.1(7) . . . . ?
C9 C8 N3 C6 -179.8(6) . . . . ?
C23 C24 N6 C22 -1.2(6) . . . . ?
C25 C24 N6 C22 175.0(5) . . . . ?
N5 C22 N6 C24 1.0(6) . . . . ?
C21 C22 N6 C24 -175.2(5) . . . . ?
Fe1 N7 C33 C34 -36.7(5) . . . . ?
Fe1 N8 C34 C33 -46.1(5) . . . . ?
N7 C33 C34 N8 54.5(6) . . . . ?
C37 O6 C36 C35 56.0(8) . . . . ?
C36 O6 C37 C38 -53.9(9) . . . . ?
C38 O5 C35 C36 58.4(8) . . . . ?
O6 C36 C35 O5 -59.8(8) . . . . ?
C35 O5 C38 C37 -56.1(9) . . . . ?
O6 C37 C38 O5 55.6(10) . . . . ?
C39 O7 C42 C41 58.9(9) . . . . ?
C42 O7 C39 C40 -57.7(9) . . . . ?
C40 O8 C41 C42 55.9(10) . . . . ?
O7 C42 C41 O8 -59.4(8) . . . . ?
C41 O8 C40 C39 -55.6(11) . . . . ?
O7 C39 C40 O8 57.1(11) . . . . ?
C45 N9 C43 O9 -2.0(18) . . . . ?
C44 N9 C43 O9 178.3(12) . . . . ?
