#------------------------------------------------------------------------------
#$Date: 2020-03-04 12:54:35 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703651.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_7703651
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         'C36 H18 Fe N10 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H32 Fe N12 O6'
_chemical_formula_weight         856.64
_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                106.5717(12)
_cell_angle_beta                 111.1607(11)
_cell_angle_gamma                94.9087(12)
_cell_formula_units_Z            2
_cell_length_a                   11.6257(11)
_cell_length_b                   13.6920(12)
_cell_length_c                   13.7914(12)
_cell_measurement_reflns_used    4228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.22
_cell_volume                     1918.1(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.966
_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  0.0188
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11328
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.587
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8506
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      115.766
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0541
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7144
_reflns_number_total             8506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03946e2.cif
_cod_data_source_block           Comp4
_cod_database_code               7703651
_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   0.901
_shelx_estimated_absorpt_t_max   0.947
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 0.80709(3) 0.77225(2) 0.54358(3) 0.00970(13) Uani 1 1 d . . . . .
O2 O 1.13346(17) 1.24809(14) 0.73614(15) 0.0176(4) Uani 1 1 d . . . . .
N7 N 0.66089(19) 0.81118(16) 0.55538(17) 0.0126(4) Uani 1 1 d . . . . .
H7 H 0.640600 0.807829 0.610129 0.015 Uiso 1 1 calc R U . . .
N2 N 0.91550(19) 0.91214(16) 0.61969(16) 0.0108(4) Uani 1 1 d . . . . .
N4 N 0.86588(19) 0.73860(15) 0.68389(16) 0.0116(4) Uani 1 1 d . . . . .
O4 O 0.48355(19) 0.29285(15) 0.35893(16) 0.0224(4) Uani 1 1 d . . . . .
N5 N 0.72158(19) 0.62321(15) 0.48189(16) 0.0121(4) Uani 1 1 d . . . . .
O1 O 0.75291(17) 0.99141(14) 0.73823(15) 0.0166(4) Uani 1 1 d . . . . .
C8 C 1.0148(2) 1.07703(19) 0.67829(19) 0.0115(5) Uani 1 1 d . . . . .
C15 C 0.8532(2) 1.16486(19) 0.77685(19) 0.0133(5) Uani 1 1 d . . . . .
C16 C 0.8308(2) 1.04850(19) 0.72740(19) 0.0117(5) Uani 1 1 d . . . . .
C4 C 1.1607(2) 0.8201(2) 0.5279(2) 0.0165(5) Uani 1 1 d . . . . .
H4 H 1.222589 0.880993 0.549314 0.020 Uiso 1 1 calc R U . . .
C6 C 1.0215(2) 0.92325(18) 0.59909(19) 0.0111(5) Uani 1 1 d . . . . .
C7 C 0.9113(2) 1.01192(18) 0.67119(19) 0.0108(5) Uani 1 1 d . . . . .
C12 C 0.8861(3) 1.3804(2) 0.8681(2) 0.0184(5) Uani 1 1 d . . . . .
H12 H 0.897061 1.453790 0.899386 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9538(2) 1.23184(19) 0.77889(19) 0.0131(5) Uani 1 1 d . . . . .
C5 C 1.0509(2) 0.82643(19) 0.54539(19) 0.0129(5) Uani 1 1 d . . . . .
C9 C 1.0435(2) 1.18971(19) 0.73088(19) 0.0127(5) Uani 1 1 d . . . . .
C11 C 0.9700(3) 1.3394(2) 0.8255(2) 0.0161(5) Uani 1 1 d . . . . .
H11 H 1.038532 1.384691 0.828179 0.019 Uiso 1 1 calc R U . . .
C1 C 0.9764(2) 0.6481(2) 0.4645(2) 0.0170(5) Uani 1 1 d . . . . .
H1 H 0.912294 0.588204 0.440974 0.020 Uiso 1 1 calc R U . . .
C2 C 1.0841(3) 0.6358(2) 0.4453(2) 0.0198(6) Uani 1 1 d . . . . .
H2 H 1.093390 0.568392 0.409638 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7708(3) 1.2074(2) 0.8210(2) 0.0181(5) Uani 1 1 d . . . . .
H14 H 0.703628 1.162605 0.820847 0.022 Uiso 1 1 calc R U . . .
C3 C 1.1773(3) 0.7213(2) 0.4778(2) 0.0204(6) Uani 1 1 d . . . . .
H3 H 1.252338 0.713513 0.466420 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7861(3) 1.3142(2) 0.8649(2) 0.0215(6) Uani 1 1 d . . . . .
H13 H 0.728100 1.342557 0.892996 0.026 Uiso 1 1 calc R U . . .
N1 N 0.95959(19) 0.74188(16) 0.51523(16) 0.0119(4) Uani 1 1 d . . . . .
N3 N 1.08602(19) 1.02044(16) 0.63313(16) 0.0119(4) Uani 1 1 d . . . . .
C24 C 0.6022(2) 0.46389(19) 0.4153(2) 0.0132(5) Uani 1 1 d . . . . .
C22 C 0.7365(2) 0.57762(18) 0.5599(2) 0.0118(5) Uani 1 1 d . . . . .
C23 C 0.6339(2) 0.54942(19) 0.3876(2) 0.0127(5) Uani 1 1 d . . . . .
C32 C 0.5804(3) 0.5524(2) 0.2753(2) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.9445(2) 0.8036(2) 0.7857(2) 0.0167(5) Uani 1 1 d . . . . .
H17 H 0.973944 0.874100 0.795440 0.020 Uiso 1 1 calc R U . . .
C26 C 0.4440(2) 0.3741(2) 0.2221(2) 0.0175(5) Uani 1 1 d . . . . .
C21 C 0.8231(2) 0.63881(19) 0.6722(2) 0.0132(5) Uani 1 1 d . . . . .
C31 C 0.4790(2) 0.4593(2) 0.1931(2) 0.0172(5) Uani 1 1 d . . . . .
C18 C 0.9836(3) 0.7708(2) 0.8764(2) 0.0198(6) Uani 1 1 d . . . . .
H18 H 1.038923 0.818303 0.947221 0.024 Uiso 1 1 calc R U . . .
C25 C 0.5082(2) 0.3698(2) 0.3360(2) 0.0170(5) Uani 1 1 d . . . . .
C20 C 0.8594(3) 0.6012(2) 0.7596(2) 0.0185(5) Uani 1 1 d . . . . .
H20 H 0.828350 0.530722 0.748544 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3462(3) 0.2907(2) 0.1418(2) 0.0220(6) Uani 1 1 d . . . . .
H27 H 0.321009 0.233223 0.160590 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9415(3) 0.6682(2) 0.8630(2) 0.0219(6) Uani 1 1 d . . . . .
H19 H 0.968604 0.644123 0.924168 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4182(3) 0.4580(2) 0.0853(2) 0.0253(6) Uani 1 1 d . . . . .
H30 H 0.442416 0.514833 0.065284 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2863(3) 0.2919(2) 0.0353(2) 0.0266(6) Uani 1 1 d . . . . .
H28 H 0.219824 0.235396 -0.018455 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3224(3) 0.3743(2) 0.0066(2) 0.0278(7) Uani 1 1 d . . . . .
H29 H 0.281806 0.373948 -0.066990 0.033 Uiso 1 1 calc R U . . .
N6 N 0.6683(2) 0.48135(16) 0.52503(17) 0.0140(4) Uani 1 1 d . . . . .
O3 O 0.6146(2) 0.62194(16) 0.24634(16) 0.0329(6) Uani 1 1 d . . . . .
N8 N 0.74304(19) 0.80475(15) 0.41395(16) 0.0120(4) Uani 1 1 d . . . . .
H8 H 0.779657 0.794997 0.367159 0.014 Uiso 1 1 calc R U . . .
C34 C 0.5910(2) 0.84340(19) 0.4784(2) 0.0133(5) Uani 1 1 d . . . . .
C35 C 0.6420(2) 0.8423(2) 0.3968(2) 0.0153(5) Uani 1 1 d . . . . .
C33 C 0.4752(2) 0.8747(2) 0.4740(2) 0.0178(5) Uani 1 1 d . . . . .
C36 C 0.5836(3) 0.8744(3) 0.3035(2) 0.0256(7) Uani 1 1 d . . . . .
N9 N 0.3825(2) 0.9010(2) 0.4691(2) 0.0245(5) Uani 1 1 d . . . . .
N10 N 0.5370(3) 0.8993(3) 0.2289(3) 0.0503(10) Uani 1 1 d . . . . .
N11 N 1.2684(2) 1.02929(18) 0.99137(18) 0.0194(5) Uani 1 1 d . . . . .
C37 C 1.1571(3) 1.0376(2) 0.9969(2) 0.0183(5) Uani 1 1 d . . . . .
H45 H 1.149097 1.035303 1.062436 0.022 Uiso 1 1 calc R U . . .
C39 C 1.3775(3) 1.0267(3) 1.0839(2) 0.0253(6) Uani 1 1 d . . . . .
H39A H 1.443039 1.089245 1.109331 0.038 Uiso 1 1 calc R U . . .
H39B H 1.410185 0.964550 1.060593 0.038 Uiso 1 1 calc R U . . .
H39C H 1.352977 1.024701 1.144362 0.038 Uiso 1 1 calc R U . . .
C38 C 1.2899(3) 1.0344(3) 0.8951(2) 0.0329(7) Uani 1 1 d . . . . .
H38A H 1.210575 1.035872 0.837883 0.049 Uiso 1 1 calc R U . . .
H38B H 1.321039 0.973022 0.866213 0.049 Uiso 1 1 calc R U . . .
H38C H 1.352587 1.097648 0.916324 0.049 Uiso 1 1 calc R U . . .
O5 O 1.06471(18) 1.04794(15) 0.92500(15) 0.0223(4) Uani 1 1 d . . . . .
N12 N 1.2663(2) 1.66738(16) 0.83415(16) 0.0464(5) Uani 1 1 d D U . . .
C41 C 1.3649(3) 1.7339(2) 0.93870(18) 0.0502(6) Uani 1 1 d D U . . .
H46 H 1.329422 1.785909 0.977810 0.075 Uiso 1 1 calc R U . . .
H47 H 1.431380 1.769336 0.925031 0.075 Uiso 1 1 calc R U . . .
H48 H 1.400716 1.691475 0.983919 0.075 Uiso 1 1 calc R U . . .
C40 C 1.2028(4) 1.5801(2) 0.8274(2) 0.0464(5) Uani 0.583(4) 1 d D U P A 1
H49 H 1.139506 1.542878 0.755678 0.056 Uiso 0.583(4) 1 calc R U P A 1
O6 O 1.2088(4) 1.5375(2) 0.8943(2) 0.0473(6) Uani 0.583(4) 1 d D U P A 1
C43 C 1.2289(5) 1.7081(3) 0.7437(2) 0.0476(6) Uani 0.583(4) 1 d D U P A 1
H50 H 1.275601 1.684858 0.697699 0.071 Uiso 0.583(4) 1 calc R U P A 1
H51 H 1.247761 1.784414 0.773426 0.071 Uiso 0.583(4) 1 calc R U P A 1
H52 H 1.138206 1.682421 0.698778 0.071 Uiso 0.583(4) 1 calc R U P A 1
O7 O 1.0910(6) 1.5866(5) 0.6653(5) 0.0481(7) Uani 0.417(4) 1 d . U P A 2
C45 C 1.1788(9) 1.6535(8) 0.7320(8) 0.0470(5) Uani 0.417(4) 1 d . U P A 2
H53 H 1.190464 1.710730 0.708170 0.056 Uiso 0.417(4) 1 calc R U P A 2
C44 C 1.2286(10) 1.5585(8) 0.8497(8) 0.0464(6) Uani 0.417(4) 1 d . U P A 2
H54 H 1.206206 1.571920 0.913603 0.070 Uiso 0.417(4) 1 calc R U P A 2
H55 H 1.300414 1.523965 0.861816 0.070 Uiso 0.417(4) 1 calc R U P A 2
H56 H 1.156374 1.513520 0.783107 0.070 Uiso 0.417(4) 1 calc R U P A 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'
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 81.65(9) . . ?
N8 Fe1 N2 89.21(9) . . ?
N7 Fe1 N2 96.38(9) . . ?
N8 Fe1 N5 98.40(8) . . ?
N7 Fe1 N5 90.43(9) . . ?
N2 Fe1 N5 170.47(8) . . ?
N8 Fe1 N1 90.36(8) . . ?
N7 Fe1 N1 171.59(9) . . ?
N2 Fe1 N1 80.82(8) . . ?
N5 Fe1 N1 93.34(8) . . ?
N8 Fe1 N4 176.45(8) . . ?
N7 Fe1 N4 94.83(9) . . ?
N2 Fe1 N4 91.61(8) . . ?
N5 Fe1 N4 81.14(8) . . ?
N1 Fe1 N4 93.18(8) . . ?
C34 N7 Fe1 116.42(17) . . ?
C34 N7 H7 121.8 . . ?
Fe1 N7 H7 121.8 . . ?
C7 N2 C6 103.6(2) . . ?
C7 N2 Fe1 140.47(17) . . ?
C6 N2 Fe1 114.24(15) . . ?
C17 N4 C21 118.0(2) . . ?
C17 N4 Fe1 126.82(17) . . ?
C21 N4 Fe1 115.15(16) . . ?
C22 N5 C23 103.4(2) . . ?
C22 N5 Fe1 113.58(16) . . ?
C23 N5 Fe1 142.06(17) . . ?
N3 C8 C7 111.0(2) . . ?
N3 C8 C9 125.8(2) . . ?
C7 C8 C9 123.2(2) . . ?
C14 C15 C10 119.4(2) . . ?
C14 C15 C16 118.6(2) . . ?
C10 C15 C16 122.0(2) . . ?
O1 C16 C7 124.4(2) . . ?
O1 C16 C15 121.0(2) . . ?
C7 C16 C15 114.6(2) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N3 C6 N2 116.0(2) . . ?
N3 C6 C5 128.5(2) . . ?
N2 C6 C5 115.4(2) . . ?
N2 C7 C8 107.4(2) . . ?
N2 C7 C16 128.9(2) . . ?
C8 C7 C16 122.9(2) . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C10 C15 119.7(2) . . ?
C11 C10 C9 119.0(2) . . ?
C15 C10 C9 121.2(2) . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 C6 112.6(2) . . ?
C4 C5 C6 124.2(2) . . ?
O2 C9 C8 123.8(2) . . ?
O2 C9 C10 121.0(2) . . ?
C8 C9 C10 115.2(2) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N1 C1 C2 122.2(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Fe1 126.67(18) . . ?
C5 N1 Fe1 115.38(16) . . ?
C6 N3 C8 102.0(2) . . ?
N6 C24 C23 110.8(2) . . ?
N6 C24 C25 125.7(2) . . ?
C23 C24 C25 123.5(2) . . ?
N6 C22 N5 116.2(2) . . ?
N6 C22 C21 126.9(2) . . ?
N5 C22 C21 116.9(2) . . ?
N5 C23 C24 107.5(2) . . ?
N5 C23 C32 129.3(2) . . ?
C24 C23 C32 123.2(2) . . ?
O3 C32 C23 124.8(2) . . ?
O3 C32 C31 120.6(2) . . ?
C23 C32 C31 114.6(2) . . ?
N4 C17 C18 122.0(2) . . ?
N4 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C27 C26 C31 119.1(3) . . ?
C27 C26 C25 119.0(2) . . ?
C31 C26 C25 121.9(2) . . ?
N4 C21 C20 122.6(2) . . ?
N4 C21 C22 112.8(2) . . ?
C20 C21 C22 124.5(2) . . ?
C30 C31 C26 119.5(2) . . ?
C30 C31 C32 118.5(2) . . ?
C26 C31 C32 122.0(2) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O4 C25 C24 123.7(2) . . ?
O4 C25 C26 121.8(2) . . ?
C24 C25 C26 114.5(2) . . ?
C19 C20 C21 118.8(2) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C22 N6 C24 102.1(2) . . ?
C35 N8 Fe1 116.36(17) . . ?
C35 N8 H8 121.8 . . ?
Fe1 N8 H8 121.8 . . ?
N7 C34 C33 123.7(2) . . ?
N7 C34 C35 112.5(2) . . ?
C33 C34 C35 123.9(2) . . ?
N8 C35 C36 123.2(2) . . ?
N8 C35 C34 112.9(2) . . ?
C36 C35 C34 123.8(2) . . ?
N9 C33 C34 178.5(3) . . ?
N10 C36 C35 179.6(4) . . ?
C37 N11 C39 122.6(2) . . ?
C37 N11 C38 120.9(2) . . ?
C39 N11 C38 116.2(2) . . ?
O5 C37 N11 125.6(3) . . ?
O5 C37 H45 117.2 . . ?
N11 C37 H45 117.2 . . ?
N11 C39 H39A 109.5 . . ?
N11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C38 H38A 109.5 . . ?
N11 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N11 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 N12 C43 121.60(3) . . ?
C40 N12 C41 120.22(9) . . ?
C45 N12 C41 150.9(5) . . ?
C43 N12 C41 117.56(3) . . ?
C45 N12 C44 101.6(6) . . ?
C41 N12 C44 106.8(4) . . ?
N12 C41 H46 109.5 . . ?
N12 C41 H47 109.5 . . ?
H46 C41 H47 109.5 . . ?
N12 C41 H48 109.5 . . ?
H46 C41 H48 109.5 . . ?
H47 C41 H48 109.5 . . ?
O6 C40 N12 132.77(4) . . ?
O6 C40 H49 113.6 . . ?
N12 C40 H49 113.6 . . ?
N12 C43 H50 109.5 . . ?
N12 C43 H51 109.5 . . ?
H50 C43 H51 109.5 . . ?
N12 C43 H52 109.5 . . ?
H50 C43 H52 109.5 . . ?
H51 C43 H52 109.5 . . ?
O7 C45 N12 135.1(10) . . ?
O7 C45 H53 112.5 . . ?
N12 C45 H53 112.5 . . ?
N12 C44 H54 109.5 . . ?
N12 C44 H55 109.5 . . ?
H54 C44 H55 109.5 . . ?
N12 C44 H56 109.5 . . ?
H54 C44 H56 109.5 . . ?
H55 C44 H56 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 1.870(2) . ?
Fe1 N7 1.872(2) . ?
Fe1 N2 1.961(2) . ?
Fe1 N5 1.982(2) . ?
Fe1 N1 2.001(2) . ?
Fe1 N4 2.008(2) . ?
O2 C9 1.228(3) . ?
N7 C34 1.299(3) . ?
N7 H7 0.8800 . ?
N2 C7 1.362(3) . ?
N2 C6 1.367(3) . ?
N4 C17 1.349(3) . ?
N4 C21 1.357(3) . ?
O4 C25 1.224(3) . ?
N5 C22 1.358(3) . ?
N5 C23 1.366(3) . ?
O1 C16 1.224(3) . ?
C8 N3 1.371(3) . ?
C8 C7 1.391(3) . ?
C8 C9 1.455(3) . ?
C15 C14 1.392(3) . ?
C15 C10 1.410(4) . ?
C15 C16 1.501(3) . ?
C16 C7 1.453(3) . ?
C4 C5 1.387(3) . ?
C4 C3 1.397(4) . ?
C4 H4 0.9500 . ?
C6 N3 1.331(3) . ?
C6 C5 1.457(3) . ?
C12 C11 1.390(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C10 C11 1.393(3) . ?
C10 C9 1.498(3) . ?
C5 N1 1.355(3) . ?
C11 H11 0.9500 . ?
C1 N1 1.344(3) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(4) . ?
C2 H2 0.9500 . ?
C14 C13 1.383(4) . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C24 N6 1.364(3) . ?
C24 C23 1.391(3) . ?
C24 C25 1.463(3) . ?
C22 N6 1.335(3) . ?
C22 C21 1.450(3) . ?
C23 C32 1.461(3) . ?
C32 O3 1.221(3) . ?
C32 C31 1.501(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9500 . ?
C26 C27 1.404(4) . ?
C26 C31 1.411(4) . ?
C26 C25 1.497(4) . ?
C21 C20 1.385(3) . ?
C31 C30 1.390(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C20 C19 1.381(4) . ?
C20 H20 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C19 H19 0.9500 . ?
C30 C29 1.389(4) . ?
C30 H30 0.9500 . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N8 C35 1.294(3) . ?
N8 H8 0.8800 . ?
C34 C33 1.434(3) . ?
C34 C35 1.446(3) . ?
C35 C36 1.433(4) . ?
C33 N9 1.149(3) . ?
C36 N10 1.139(4) . ?
N11 C37 1.336(4) . ?
N11 C39 1.450(3) . ?
N11 C38 1.456(3) . ?
C37 O5 1.223(3) . ?
C37 H45 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N12 C40 1.3100(2) . ?
N12 C45 1.354(10) . ?
N12 C43 1.4499(2) . ?
N12 C41 1.4500(2) . ?
N12 C44 1.612(10) . ?
C41 H46 0.9800 . ?
C41 H47 0.9800 . ?
C41 H48 0.9800 . ?
C40 O6 1.2104(2) . ?
C40 H49 0.9500 . ?
C43 H50 0.9800 . ?
C43 H51 0.9800 . ?
C43 H52 0.9800 . ?
O7 C45 1.186(12) . ?
C45 H53 0.9500 . ?
C44 H54 0.9800 . ?
C44 H55 0.9800 . ?
C44 H56 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
N8 Fe1 N7 C34 -2.23(18) . . . . ?
N2 Fe1 N7 C34 86.03(19) . . . . ?
N5 Fe1 N7 C34 -100.66(19) . . . . ?
N4 Fe1 N7 C34 178.20(19) . . . . ?
C14 C15 C16 O1 -9.6(4) . . . . ?
C10 C15 C16 O1 171.1(2) . . . . ?
C14 C15 C16 C7 172.6(2) . . . . ?
C10 C15 C16 C7 -6.8(3) . . . . ?
C7 N2 C6 N3 0.5(3) . . . . ?
Fe1 N2 C6 N3 168.77(16) . . . . ?
C7 N2 C6 C5 178.75(19) . . . . ?
Fe1 N2 C6 C5 -12.9(3) . . . . ?
C6 N2 C7 C8 0.1(2) . . . . ?
Fe1 N2 C7 C8 -163.0(2) . . . . ?
C6 N2 C7 C16 -169.8(2) . . . . ?
Fe1 N2 C7 C16 27.1(4) . . . . ?
N3 C8 C7 N2 -0.6(3) . . . . ?
C9 C8 C7 N2 -178.5(2) . . . . ?
N3 C8 C7 C16 170.0(2) . . . . ?
C9 C8 C7 C16 -7.9(4) . . . . ?
O1 C16 C7 N2 1.3(4) . . . . ?
C15 C16 C7 N2 179.1(2) . . . . ?
O1 C16 C7 C8 -167.2(2) . . . . ?
C15 C16 C7 C8 10.6(3) . . . . ?
C14 C15 C10 C11 0.4(4) . . . . ?
C16 C15 C10 C11 179.8(2) . . . . ?
C14 C15 C10 C9 -179.1(2) . . . . ?
C16 C15 C10 C9 0.3(4) . . . . ?
C3 C4 C5 N1 -0.7(4) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
N3 C6 C5 N1 -175.8(2) . . . . ?
N2 C6 C5 N1 6.2(3) . . . . ?
N3 C6 C5 C4 5.1(4) . . . . ?
N2 C6 C5 C4 -173.0(2) . . . . ?
N3 C8 C9 O2 3.6(4) . . . . ?
C7 C8 C9 O2 -178.8(2) . . . . ?
N3 C8 C9 C10 -176.9(2) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C11 C10 C9 O2 3.0(4) . . . . ?
C15 C10 C9 O2 -177.5(2) . . . . ?
C11 C10 C9 C8 -176.5(2) . . . . ?
C15 C10 C9 C8 3.0(3) . . . . ?
C13 C12 C11 C10 0.4(4) . . . . ?
C15 C10 C11 C12 -1.1(4) . . . . ?
C9 C10 C11 C12 178.4(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C10 C15 C14 C13 1.0(4) . . . . ?
C16 C15 C14 C13 -178.4(2) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C5 C4 C3 C2 1.9(4) . . . . ?
C15 C14 C13 C12 -1.7(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C2 C1 N1 C5 1.7(4) . . . . ?
C2 C1 N1 Fe1 177.58(19) . . . . ?
C4 C5 N1 C1 -1.1(4) . . . . ?
C6 C5 N1 C1 179.8(2) . . . . ?
C4 C5 N1 Fe1 -177.45(19) . . . . ?
C6 C5 N1 Fe1 3.4(3) . . . . ?
N2 C6 N3 C8 -0.8(3) . . . . ?
C5 C6 N3 C8 -178.8(2) . . . . ?
C7 C8 N3 C6 0.8(2) . . . . ?
C9 C8 N3 C6 178.7(2) . . . . ?
C23 N5 C22 N6 0.7(3) . . . . ?
Fe1 N5 C22 N6 171.84(16) . . . . ?
C23 N5 C22 C21 -178.4(2) . . . . ?
Fe1 N5 C22 C21 -7.3(3) . . . . ?
C22 N5 C23 C24 -0.2(3) . . . . ?
Fe1 N5 C23 C24 -166.9(2) . . . . ?
C22 N5 C23 C32 -179.0(2) . . . . ?
Fe1 N5 C23 C32 14.3(4) . . . . ?
N6 C24 C23 N5 -0.3(3) . . . . ?
C25 C24 C23 N5 178.5(2) . . . . ?
N6 C24 C23 C32 178.6(2) . . . . ?
C25 C24 C23 C32 -2.7(4) . . . . ?
N5 C23 C32 O3 5.7(5) . . . . ?
C24 C23 C32 O3 -172.9(3) . . . . ?
N5 C23 C32 C31 -176.1(2) . . . . ?
C24 C23 C32 C31 5.3(4) . . . . ?
C21 N4 C17 C18 1.2(4) . . . . ?
Fe1 N4 C17 C18 -176.99(19) . . . . ?
C17 N4 C21 C20 -1.6(4) . . . . ?
Fe1 N4 C21 C20 176.82(19) . . . . ?
C17 N4 C21 C22 178.2(2) . . . . ?
Fe1 N4 C21 C22 -3.4(3) . . . . ?
N6 C22 C21 N4 -172.0(2) . . . . ?
N5 C22 C21 N4 7.0(3) . . . . ?
N6 C22 C21 C20 7.8(4) . . . . ?
N5 C22 C21 C20 -173.2(2) . . . . ?
C27 C26 C31 C30 -1.5(4) . . . . ?
C25 C26 C31 C30 178.4(2) . . . . ?
C27 C26 C31 C32 178.4(2) . . . . ?
C25 C26 C31 C32 -1.7(4) . . . . ?
O3 C32 C31 C30 -4.9(4) . . . . ?
C23 C32 C31 C30 176.8(2) . . . . ?
O3 C32 C31 C26 175.2(3) . . . . ?
C23 C32 C31 C26 -3.1(4) . . . . ?
N4 C17 C18 C19 0.1(4) . . . . ?
N6 C24 C25 O4 -4.3(4) . . . . ?
C23 C24 C25 O4 177.1(2) . . . . ?
N6 C24 C25 C26 176.3(2) . . . . ?
C23 C24 C25 C26 -2.3(3) . . . . ?
C27 C26 C25 O4 4.9(4) . . . . ?
C31 C26 C25 O4 -175.0(2) . . . . ?
C27 C26 C25 C24 -175.7(2) . . . . ?
C31 C26 C25 C24 4.4(4) . . . . ?
N4 C21 C20 C19 0.6(4) . . . . ?
C22 C21 C20 C19 -179.2(2) . . . . ?
C31 C26 C27 C28 0.8(4) . . . . ?
C25 C26 C27 C28 -179.1(2) . . . . ?
C21 C20 C19 C18 0.8(4) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C26 C31 C30 C29 0.9(4) . . . . ?
C32 C31 C30 C29 -179.0(3) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C31 C30 C29 C28 0.4(5) . . . . ?
N5 C22 N6 C24 -0.9(3) . . . . ?
C21 C22 N6 C24 178.1(2) . . . . ?
C23 C24 N6 C22 0.7(3) . . . . ?
C25 C24 N6 C22 -178.0(2) . . . . ?
N7 Fe1 N8 C35 4.20(19) . . . . ?
N2 Fe1 N8 C35 -92.36(19) . . . . ?
N5 Fe1 N8 C35 93.40(19) . . . . ?
N1 Fe1 N8 C35 -173.17(19) . . . . ?
Fe1 N7 C34 C33 179.1(2) . . . . ?
Fe1 N7 C34 C35 0.1(3) . . . . ?
Fe1 N8 C35 C36 177.8(2) . . . . ?
Fe1 N8 C35 C34 -5.2(3) . . . . ?
N7 C34 C35 N8 3.2(3) . . . . ?
C33 C34 C35 N8 -175.7(2) . . . . ?
N7 C34 C35 C36 -179.8(3) . . . . ?
C33 C34 C35 C36 1.3(4) . . . . ?
C39 N11 C37 O5 174.2(3) . . . . ?
C38 N11 C37 O5 1.4(4) . . . . ?
C43 N12 C40 O6 -171.7(6) . . . . ?
C41 N12 C40 O6 -1.0(9) . . . . ?
C41 N12 C45 O7 -164.7(7) . . . . ?
C44 N12 C45 O7 2.9(13) . . . . ?
