#------------------------------------------------------------------------------
#$Date: 2020-03-04 12:54:35 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703655.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_7703655
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         'C38 H30 Fe N8 O4, C3 H7 N O'
_chemical_formula_sum            'C41 H37 Fe N9 O5'
_chemical_formula_weight         791.64
_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
_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                90
_cell_angle_beta                 110.230(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.317(5)
_cell_length_b                   17.962(6)
_cell_length_c                   15.991(5)
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.62
_cell_volume                     3859(2)
_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      270(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.959
_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  0.1810
_diffrn_reflns_av_unetI/netI     0.3161
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18274
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.335
_diffrn_reflns_theta_min         1.516
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2013
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.3249
_refine_ls_R_factor_gt           0.1810
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1059P)²+11.5334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.3449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3028
_reflns_number_total             8379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03946e2.cif
_cod_data_source_block           Comp2_270K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703655
_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   0.896
_shelx_estimated_absorpt_t_max   0.936
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 0.49261(10) 0.48913(6) 0.74743(9) 0.0450(4) Uani 1 1 d . . . . .
N1 N 0.6198(6) 0.5419(4) 0.7213(6) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.4271(6) 0.5352(4) 0.6156(5) 0.0411(19) Uani 1 1 d . . . . .
N3 N 0.4555(6) 0.5998(4) 0.5023(5) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.4591(6) 0.5893(4) 0.8085(5) 0.0430(19) Uani 1 1 d . . . . .
N5 N 0.5859(5) 0.4768(4) 0.8880(5) 0.0455(19) Uani 1 1 d . . . . .
N6 N 0.6364(6) 0.5345(4) 1.0242(6) 0.050(2) Uani 1 1 d . . . . .
N7 N 0.3728(6) 0.4306(4) 0.7717(5) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.363695 0.448414 0.820237 0.067 Uiso 1 1 calc R U . . .
H7B H 0.316445 0.436064 0.725620 0.067 Uiso 1 1 calc R U . . .
N8 N 0.5113(6) 0.3784(4) 0.7011(5) 0.056(2) Uani 1 1 d . . . . .
H8A H 0.506987 0.380964 0.644290 0.067 Uiso 1 1 calc R U . . .
H8B H 0.571651 0.361555 0.732665 0.067 Uiso 1 1 calc R U . . .
O1 O 0.2236(5) 0.4828(4) 0.5990(5) 0.074(2) Uani 1 1 d . . . . .
O2 O 0.2935(5) 0.6346(4) 0.3323(5) 0.074(2) Uani 1 1 d . . . . .
O3 O 0.6665(7) 0.3279(4) 0.8631(6) 0.094(3) Uani 1 1 d . . . . .
O4 O 0.7895(6) 0.4706(4) 1.1820(5) 0.081(2) Uani 1 1 d . . . . .
C1 C 0.7136(9) 0.5434(5) 0.7756(8) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.729334 0.519622 0.830467 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7896(8) 0.5781(6) 0.7558(8) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.854146 0.578764 0.796759 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7668(8) 0.6122(5) 0.6729(8) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.815870 0.635823 0.656855 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6692(8) 0.6100(5) 0.6151(7) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.652378 0.632292 0.559306 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5974(7) 0.5754(5) 0.6393(6) 0.045(2) Uani 1 1 d . . . . .
C36 C 0.2685(11) 0.2672(7) 0.6327(10) 0.108(5) Uani 1 1 d . . . . .
H36 H 0.213024 0.266993 0.576705 0.129 Uiso 1 1 calc R U . . .
H36A H 0.292514 0.216450 0.645502 0.129 Uiso 1 1 calc R U . . .
C37 C 0.2332(10) 0.2949(7) 0.7067(10) 0.096(4) Uani 1 1 d . . . . .
H37 H 0.201863 0.343274 0.690655 0.116 Uiso 1 1 calc R U . . .
H37A H 0.184121 0.260757 0.714015 0.116 Uiso 1 1 calc R U . . .
N9 N 0.0518(2) 0.35123(16) 0.9361(3) 0.142(5) Uiso 1 1 d D . . . .
O5 O 0.0711(5) 0.2368(2) 0.8782(5) 0.303(10) Uiso 1 1 d D . . . .
C6 C 0.4934(7) 0.5708(4) 0.5854(6) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.3407(7) 0.5420(4) 0.5459(6) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.3571(7) 0.5815(4) 0.4765(6) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.2805(7) 0.5979(5) 0.3929(7) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.1795(7) 0.5666(5) 0.3807(7) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.1023(9) 0.5767(6) 0.3016(7) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.112911 0.604467 0.256694 0.076 Uiso 1 1 calc R U . . .
C12 C 0.0093(9) 0.5467(7) 0.2872(8) 0.075(3) Uani 1 1 d . . . . .
H12 H -0.042439 0.555190 0.233712 0.090 Uiso 1 1 calc R U . . .
C13 C -0.0059(9) 0.5035(7) 0.3538(8) 0.075(3) Uani 1 1 d . . . . .
H13 H -0.067400 0.481385 0.344613 0.089 Uiso 1 1 calc R U . . .
C14 C 0.0706(8) 0.4942(6) 0.4327(8) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.059398 0.465910 0.477040 0.081 Uiso 1 1 calc R U . . .
C15 C 0.1641(7) 0.5249(5) 0.4498(7) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.2430(7) 0.5144(5) 0.5385(7) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.3938(8) 0.6420(5) 0.7690(7) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.359206 0.637724 0.708147 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3743(8) 0.7028(5) 0.8134(8) 0.060(3) Uani 1 1 d . . . . .
H18 H 0.326292 0.737771 0.783908 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4285(9) 0.7098(5) 0.9031(8) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.419778 0.751246 0.934421 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4949(8) 0.6559(5) 0.9458(7) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.529819 0.659081 1.006694 0.067 Uiso 1 1 calc R U . . .
C21 C 0.5095(7) 0.5962(4) 0.8965(7) 0.043(2) Uani 1 1 d . . . . .
C22 C 0.5769(7) 0.5363(5) 0.9377(6) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.6567(7) 0.4343(5) 0.9479(6) 0.044(2) Uani 1 1 d . . . . .
C24 C 0.6870(7) 0.4699(5) 1.0307(6) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.7627(8) 0.4402(6) 1.1085(7) 0.056(3) Uani 1 1 d . . . . .
C26 C 0.8105(7) 0.3681(6) 1.0948(8) 0.060(3) Uani 1 1 d . . . . .
C27 C 0.8889(9) 0.3387(7) 1.1644(9) 0.081(4) Uani 1 1 d . . . . .
H27 H 0.911336 0.363073 1.219090 0.097 Uiso 1 1 calc R U . . .
C28 C 0.9344(10) 0.2728(8) 1.1529(10) 0.087(4) Uani 1 1 d . . . . .
H28 H 0.987716 0.253508 1.199546 0.104 Uiso 1 1 calc R U . . .
C29 C 0.9003(10) 0.2364(7) 1.0723(10) 0.086(4) Uani 1 1 d . . . . .
H29 H 0.931364 0.192927 1.064021 0.104 Uiso 1 1 calc R U . . .
C30 C 0.8208(9) 0.2641(6) 1.0044(8) 0.073(3) Uani 1 1 d . . . . .
H30 H 0.796597 0.237660 0.951207 0.088 Uiso 1 1 calc R U . . .
C31 C 0.7751(8) 0.3307(5) 1.0127(7) 0.055(3) Uani 1 1 d . . . . .
C32 C 0.6951(8) 0.3614(6) 0.9344(7) 0.059(3) Uani 1 1 d . . . . .
C33 C 0.4013(8) 0.3514(5) 0.7841(6) 0.055(3) Uani 1 1 d . . . . .
H33 H 0.458026 0.347138 0.839848 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4358(9) 0.3258(5) 0.7093(7) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.467980 0.277248 0.725977 0.072 Uiso 1 1 calc R U . . .
C35 C 0.3520(9) 0.3166(6) 0.6239(7) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.376999 0.294787 0.580201 0.089 Uiso 1 1 calc R U . . .
H35A H 0.324889 0.365170 0.602038 0.089 Uiso 1 1 calc R U . . .
C38 C 0.3183(10) 0.3010(6) 0.7920(9) 0.083(4) Uani 1 1 d . . . . .
H38 H 0.345195 0.251758 0.810615 0.099 Uiso 1 1 calc R U . . .
H38A H 0.294706 0.320759 0.837515 0.099 Uiso 1 1 calc R U . . .
C39 C 0.0253(3) 0.2862(2) 0.8982(5) 0.189(8) Uiso 1 1 d D . . . .
H42 H -0.042048 0.275896 0.883953 0.227 Uiso 1 1 calc R U . . .
C40 C 0.1526(2) 0.3779(3) 0.9548(7) 0.268(13) Uiso 1 1 d D . . . .
H40 H 0.188755 0.342803 0.932431 0.402 Uiso 1 1 calc R U . . .
H40A H 0.184843 0.383332 1.017982 0.402 Uiso 1 1 calc R U . . .
H40B H 0.150791 0.425179 0.926304 0.402 Uiso 1 1 calc R U . . .
C41 C -0.0211(3) 0.4038(3) 0.9450(6) 0.215(10) Uiso 1 1 d D . . . .
H41 H -0.077295 0.405151 0.890551 0.322 Uiso 1 1 calc R U . . .
H41A H 0.008336 0.452449 0.957227 0.322 Uiso 1 1 calc R U . . .
H41B H -0.042460 0.388670 0.993051 0.322 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
N2 Fe1 N7 105.0(3) . . ?
N2 Fe1 N8 94.7(3) . . ?
N7 Fe1 N8 79.3(3) . . ?
N2 Fe1 N4 91.8(3) . . ?
N7 Fe1 N4 90.6(3) . . ?
N8 Fe1 N4 169.1(3) . . ?
N2 Fe1 N5 161.2(3) . . ?
N7 Fe1 N5 90.4(3) . . ?
N8 Fe1 N5 98.9(3) . . ?
N4 Fe1 N5 77.0(3) . . ?
N2 Fe1 N1 76.1(3) . . ?
N7 Fe1 N1 176.2(3) . . ?
N8 Fe1 N1 96.9(3) . . ?
N4 Fe1 N1 93.1(2) . . ?
N5 Fe1 N1 89.3(3) . . ?
C1 N1 C5 117.9(8) . . ?
C1 N1 Fe1 126.7(7) . . ?
C5 N1 Fe1 115.5(6) . . ?
C7 N2 C6 102.5(7) . . ?
C7 N2 Fe1 143.6(5) . . ?
C6 N2 Fe1 113.9(6) . . ?
C6 N3 C8 103.0(7) . . ?
C17 N4 C21 117.9(8) . . ?
C17 N4 Fe1 127.1(7) . . ?
C21 N4 Fe1 115.0(5) . . ?
C23 N5 C22 103.1(8) . . ?
C23 N5 Fe1 145.0(6) . . ?
C22 N5 Fe1 111.8(6) . . ?
C22 N6 C24 103.4(7) . . ?
C33 N7 Fe1 107.1(5) . . ?
C33 N7 H7A 110.3 . . ?
Fe1 N7 H7A 110.3 . . ?
C33 N7 H7B 110.3 . . ?
Fe1 N7 H7B 110.3 . . ?
H7A N7 H7B 108.6 . . ?
C34 N8 Fe1 112.1(5) . . ?
C34 N8 H8A 109.2 . . ?
Fe1 N8 H8A 109.2 . . ?
C34 N8 H8B 109.2 . . ?
Fe1 N8 H8B 109.2 . . ?
H8A N8 H8B 107.9 . . ?
N1 C1 C2 123.9(10) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 118.2(11) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 118.3(10) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 120.5(10) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 N1 121.2(9) . . ?
C4 C5 C6 125.4(9) . . ?
N1 C5 C6 113.4(8) . . ?
C37 C36 C35 111.1(10) . . ?
C37 C36 H36 109.4 . . ?
C35 C36 H36 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
H36 C36 H36A 108.0 . . ?
C38 C37 C36 110.5(11) . . ?
C38 C37 H37 109.6 . . ?
C36 C37 H37 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
H37 C37 H37A 108.1 . . ?
C39 N9 C41 121.59(3) . . ?
C39 N9 C40 119.84(5) . . ?
C41 N9 C40 117.57(3) . . ?
N3 C6 N2 115.8(9) . . ?
N3 C6 C5 123.0(8) . . ?
N2 C6 C5 121.2(8) . . ?
N2 C7 C8 110.0(7) . . ?
N2 C7 C16 128.1(8) . . ?
C8 C7 C16 121.9(9) . . ?
N3 C8 C7 108.6(8) . . ?
N3 C8 C9 127.5(8) . . ?
C7 C8 C9 123.9(9) . . ?
O2 C9 C8 124.4(9) . . ?
O2 C9 C10 119.7(10) . . ?
C8 C9 C10 115.9(9) . . ?
C11 C10 C15 119.6(9) . . ?
C11 C10 C9 120.3(9) . . ?
C15 C10 C9 120.1(10) . . ?
C10 C11 C12 121.8(10) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 119.1(11) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.1(11) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 123.0(11) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C10 117.3(10) . . ?
C14 C15 C16 120.0(9) . . ?
C10 C15 C16 122.7(9) . . ?
O1 C16 C7 124.5(9) . . ?
O1 C16 C15 120.2(8) . . ?
C7 C16 C15 115.3(8) . . ?
N4 C17 C18 123.6(10) . . ?
N4 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C19 C18 C17 117.6(10) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C20 C19 C18 120.0(9) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 118.7(10) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
N4 C21 C20 122.1(9) . . ?
N4 C21 C22 116.2(7) . . ?
C20 C21 C22 121.6(9) . . ?
N6 C22 N5 115.1(8) . . ?
N6 C22 C21 124.8(8) . . ?
N5 C22 C21 120.0(8) . . ?
N5 C23 C24 108.8(8) . . ?
N5 C23 C32 128.5(9) . . ?
C24 C23 C32 122.6(9) . . ?
N6 C24 C23 109.7(9) . . ?
N6 C24 C25 127.5(9) . . ?
C23 C24 C25 122.9(9) . . ?
O4 C25 C24 123.5(10) . . ?
O4 C25 C26 120.7(10) . . ?
C24 C25 C26 115.8(9) . . ?
C27 C26 C31 120.1(11) . . ?
C27 C26 C25 119.4(11) . . ?
C31 C26 C25 120.5(10) . . ?
C26 C27 C28 120.2(12) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.8(12) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.0(13) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.8(12) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C26 118.0(10) . . ?
C30 C31 C32 119.4(10) . . ?
C26 C31 C32 122.4(10) . . ?
O3 C32 C23 123.6(10) . . ?
O3 C32 C31 121.0(10) . . ?
C23 C32 C31 115.4(9) . . ?
N7 C33 C34 109.7(7) . . ?
N7 C33 C38 113.2(8) . . ?
C34 C33 C38 111.1(8) . . ?
N7 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
C38 C33 H33 107.5 . . ?
N8 C34 C35 112.0(8) . . ?
N8 C34 C33 109.0(8) . . ?
C35 C34 C33 112.4(9) . . ?
N8 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C33 C34 H34 107.8 . . ?
C34 C35 C36 112.8(10) . . ?
C34 C35 H35 109.0 . . ?
C36 C35 H35 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
H35 C35 H35A 107.8 . . ?
C37 C38 C33 112.4(9) . . ?
C37 C38 H38 109.1 . . ?
C33 C38 H38 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C33 C38 H38A 109.1 . . ?
H38 C38 H38A 107.9 . . ?
O5 C39 N9 132.84(4) . . ?
O5 C39 H42 113.6 . . ?
N9 C39 H42 113.6 . . ?
N9 C40 H40 109.5 . . ?
N9 C40 H40A 109.5 . . ?
H40 C40 H40A 109.5 . . ?
N9 C40 H40B 109.5 . . ?
H40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N9 C41 H41 109.5 . . ?
N9 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
N9 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 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 N2 2.155(8) . ?
Fe1 N7 2.158(7) . ?
Fe1 N8 2.170(7) . ?
Fe1 N4 2.179(7) . ?
Fe1 N5 2.192(8) . ?
Fe1 N1 2.218(8) . ?
N1 C1 1.324(12) . ?
N1 C5 1.375(11) . ?
N2 C7 1.353(11) . ?
N2 C6 1.363(10) . ?
N3 C6 1.355(11) . ?
N3 C8 1.364(11) . ?
N4 C17 1.326(11) . ?
N4 C21 1.347(11) . ?
N5 C23 1.362(11) . ?
N5 C22 1.365(10) . ?
N6 C22 1.351(11) . ?
N6 C24 1.353(11) . ?
N7 C33 1.475(11) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N8 C34 1.475(11) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
O1 C16 1.233(10) . ?
O2 C9 1.238(11) . ?
O3 C32 1.227(12) . ?
O4 C25 1.232(11) . ?
C1 C2 1.382(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.442(13) . ?
C36 C37 1.523(16) . ?
C36 C35 1.534(16) . ?
C36 H36 0.9700 . ?
C36 H36A 0.9700 . ?
C37 C38 1.485(16) . ?
C37 H37 0.9700 . ?
C37 H37A 0.9700 . ?
N9 C39 1.3100(4) . ?
N9 C41 1.4499(4) . ?
N9 C40 1.4500(5) . ?
O5 C39 1.2100(3) . ?
C7 C8 1.404(11) . ?
C7 C16 1.450(12) . ?
C8 C9 1.435(13) . ?
C9 C10 1.500(13) . ?
C10 C11 1.374(13) . ?
C10 C15 1.414(12) . ?
C11 C12 1.378(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.490(13) . ?
C17 C18 1.384(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.442(12) . ?
C23 C24 1.398(12) . ?
C23 C32 1.465(13) . ?
C24 C25 1.440(13) . ?
C25 C26 1.516(14) . ?
C26 C27 1.383(14) . ?
C26 C31 1.404(14) . ?
C27 C28 1.395(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.481(14) . ?
C33 C34 1.515(12) . ?
C33 C38 1.533(13) . ?
C33 H33 0.9800 . ?
C34 C35 1.483(14) . ?
C34 H34 0.9800 . ?
C35 H35 0.9700 . ?
C35 H35A 0.9700 . ?
C38 H38 0.9700 . ?
C38 H38A 0.9700 . ?
C39 H42 0.9300 . ?
C40 H40 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C41 H41 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 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
C5 N1 C1 C2 1.7(13) . . . . ?
Fe1 N1 C1 C2 -179.1(7) . . . . ?
N1 C1 C2 C3 -1.6(14) . . . . ?
C1 C2 C3 C4 0.5(14) . . . . ?
C2 C3 C4 C5 0.2(13) . . . . ?
C3 C4 C5 N1 0.0(13) . . . . ?
C3 C4 C5 C6 178.8(8) . . . . ?
C1 N1 C5 C4 -0.9(12) . . . . ?
Fe1 N1 C5 C4 179.9(6) . . . . ?
C1 N1 C5 C6 -179.9(7) . . . . ?
Fe1 N1 C5 C6 0.9(9) . . . . ?
C35 C36 C37 C38 -54.9(15) . . . . ?
C8 N3 C6 N2 -0.1(9) . . . . ?
C8 N3 C6 C5 178.8(7) . . . . ?
C7 N2 C6 N3 0.3(9) . . . . ?
Fe1 N2 C6 N3 179.2(5) . . . . ?
C7 N2 C6 C5 -178.7(7) . . . . ?
Fe1 N2 C6 C5 0.2(9) . . . . ?
C4 C5 C6 N3 1.4(13) . . . . ?
N1 C5 C6 N3 -179.7(7) . . . . ?
C4 C5 C6 N2 -179.7(8) . . . . ?
N1 C5 C6 N2 -0.8(11) . . . . ?
C6 N2 C7 C8 -0.3(8) . . . . ?
Fe1 N2 C7 C8 -178.6(6) . . . . ?
C6 N2 C7 C16 179.6(8) . . . . ?
Fe1 N2 C7 C16 1.3(15) . . . . ?
C6 N3 C8 C7 -0.1(8) . . . . ?
C6 N3 C8 C9 -179.5(8) . . . . ?
N2 C7 C8 N3 0.3(9) . . . . ?
C16 C7 C8 N3 -179.6(7) . . . . ?
N2 C7 C8 C9 179.7(7) . . . . ?
C16 C7 C8 C9 -0.2(12) . . . . ?
N3 C8 C9 O2 -3.0(14) . . . . ?
C7 C8 C9 O2 177.7(8) . . . . ?
N3 C8 C9 C10 176.3(7) . . . . ?
C7 C8 C9 C10 -3.0(12) . . . . ?
O2 C9 C10 C11 1.9(13) . . . . ?
C8 C9 C10 C11 -177.4(8) . . . . ?
O2 C9 C10 C15 -179.7(8) . . . . ?
C8 C9 C10 C15 1.0(11) . . . . ?
C15 C10 C11 C12 -0.5(14) . . . . ?
C9 C10 C11 C12 177.9(9) . . . . ?
C10 C11 C12 C13 -1.6(16) . . . . ?
C11 C12 C13 C14 2.2(16) . . . . ?
C12 C13 C14 C15 -0.9(16) . . . . ?
C13 C14 C15 C10 -1.1(14) . . . . ?
C13 C14 C15 C16 178.1(9) . . . . ?
C11 C10 C15 C14 1.7(12) . . . . ?
C9 C10 C15 C14 -176.7(8) . . . . ?
C11 C10 C15 C16 -177.4(8) . . . . ?
C9 C10 C15 C16 4.2(12) . . . . ?
N2 C7 C16 O1 4.0(14) . . . . ?
C8 C7 C16 O1 -176.1(8) . . . . ?
N2 C7 C16 C15 -174.7(8) . . . . ?
C8 C7 C16 C15 5.2(11) . . . . ?
C14 C15 C16 O1 -5.1(13) . . . . ?
C10 C15 C16 O1 174.0(8) . . . . ?
C14 C15 C16 C7 173.7(8) . . . . ?
C10 C15 C16 C7 -7.2(12) . . . . ?
C21 N4 C17 C18 -0.6(13) . . . . ?
Fe1 N4 C17 C18 177.6(6) . . . . ?
N4 C17 C18 C19 2.2(14) . . . . ?
C17 C18 C19 C20 -3.2(14) . . . . ?
C18 C19 C20 C21 2.7(14) . . . . ?
C17 N4 C21 C20 0.0(12) . . . . ?
Fe1 N4 C21 C20 -178.4(6) . . . . ?
C17 N4 C21 C22 177.6(7) . . . . ?
Fe1 N4 C21 C22 -0.8(9) . . . . ?
C19 C20 C21 N4 -1.0(13) . . . . ?
C19 C20 C21 C22 -178.5(8) . . . . ?
C24 N6 C22 N5 0.0(9) . . . . ?
C24 N6 C22 C21 -178.2(7) . . . . ?
C23 N5 C22 N6 0.0(9) . . . . ?
Fe1 N5 C22 N6 -176.6(5) . . . . ?
C23 N5 C22 C21 178.3(7) . . . . ?
Fe1 N5 C22 C21 1.7(9) . . . . ?
N4 C21 C22 N6 177.5(7) . . . . ?
C20 C21 C22 N6 -4.9(12) . . . . ?
N4 C21 C22 N5 -0.7(11) . . . . ?
C20 C21 C22 N5 177.0(7) . . . . ?
C22 N5 C23 C24 0.0(9) . . . . ?
Fe1 N5 C23 C24 174.4(7) . . . . ?
C22 N5 C23 C32 177.2(8) . . . . ?
Fe1 N5 C23 C32 -8.3(16) . . . . ?
C22 N6 C24 C23 0.0(9) . . . . ?
C22 N6 C24 C25 178.7(8) . . . . ?
N5 C23 C24 N6 0.0(10) . . . . ?
C32 C23 C24 N6 -177.4(8) . . . . ?
N5 C23 C24 C25 -178.8(8) . . . . ?
C32 C23 C24 C25 3.8(13) . . . . ?
N6 C24 C25 O4 2.2(15) . . . . ?
C23 C24 C25 O4 -179.3(9) . . . . ?
N6 C24 C25 C26 -176.9(8) . . . . ?
C23 C24 C25 C26 1.6(12) . . . . ?
O4 C25 C26 C27 -3.8(14) . . . . ?
C24 C25 C26 C27 175.3(9) . . . . ?
O4 C25 C26 C31 175.4(9) . . . . ?
C24 C25 C26 C31 -5.6(12) . . . . ?
C31 C26 C27 C28 1.4(15) . . . . ?
C25 C26 C27 C28 -179.5(9) . . . . ?
C26 C27 C28 C29 -0.8(17) . . . . ?
C27 C28 C29 C30 -1.3(18) . . . . ?
C28 C29 C30 C31 2.9(17) . . . . ?
C29 C30 C31 C26 -2.4(15) . . . . ?
C29 C30 C31 C32 174.6(10) . . . . ?
C27 C26 C31 C30 0.2(14) . . . . ?
C25 C26 C31 C30 -179.0(8) . . . . ?
C27 C26 C31 C32 -176.6(9) . . . . ?
C25 C26 C31 C32 4.2(13) . . . . ?
N5 C23 C32 O3 0.1(16) . . . . ?
C24 C23 C32 O3 177.0(10) . . . . ?
N5 C23 C32 C31 177.9(8) . . . . ?
C24 C23 C32 C31 -5.2(12) . . . . ?
C30 C31 C32 O3 2.2(15) . . . . ?
C26 C31 C32 O3 179.0(10) . . . . ?
C30 C31 C32 C23 -175.7(8) . . . . ?
C26 C31 C32 C23 1.1(13) . . . . ?
Fe1 N7 C33 C34 -49.0(9) . . . . ?
Fe1 N7 C33 C38 -173.8(7) . . . . ?
Fe1 N8 C34 C35 98.1(8) . . . . ?
Fe1 N8 C34 C33 -26.9(10) . . . . ?
N7 C33 C34 N8 50.8(11) . . . . ?
C38 C33 C34 N8 176.8(9) . . . . ?
N7 C33 C34 C35 -73.9(10) . . . . ?
C38 C33 C34 C35 52.1(11) . . . . ?
N8 C34 C35 C36 -175.2(9) . . . . ?
C33 C34 C35 C36 -52.2(12) . . . . ?
C37 C36 C35 C34 53.4(15) . . . . ?
C36 C37 C38 C33 56.4(14) . . . . ?
N7 C33 C38 C37 69.1(12) . . . . ?
C34 C33 C38 C37 -54.9(13) . . . . ?
C41 N9 C39 O5 173.9(9) . . . . ?
C40 N9 C39 O5 5.6(12) . . . . ?
