#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713870.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_7713870
loop_
_publ_author_name
'Velazquez-Garcia, Jose de Jesus'
'Basuroy, Krishnayan'
'Storozhuk, Darina'
'Wong, Joanne'
'Demeshko, Serhiy'
'Meyer, Franc'
'Henning, Robert'
'Techert, Simone'
_publ_section_title
;
 Structural dynamics of a thermally silent triiron(II) spin crossover
 defect grid complex.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02067c
_journal_year                    2023
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe3 N28'
_chemical_formula_weight         2182.66
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-17 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                91.52(3)
_cell_angle_beta                 95.92(3)
_cell_angle_gamma                107.67(3)
_cell_formula_units_Z            2
_cell_length_a                   14.010(3)
_cell_length_b                   14.480(3)
_cell_length_c                   24.320(5)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.090
_cell_measurement_theta_min      1.720
_cell_volume                     4667.1(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.775
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device_type
'Standard Huber 515.2 kappa model (APS 14 ID Beamline))'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.775
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_number            12318
_diffrn_reflns_point_group_measured_fraction_full 0.775
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        29.090
_diffrn_reflns_theta_max         29.090
_diffrn_reflns_theta_min         1.720
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         12318
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0938
_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)+(0.1411P)²+15.3482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.2416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12006
_reflns_number_total             12318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_500ps
_cod_original_cell_volume        4667.1(18)
_cod_database_code               7713870
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N28A-C100
 1.14 with sigma of 0.02
 C98B-C97B
 1.456 with sigma of 0.01
 C100-N28A
 1.137 with sigma of 0.01
 C100-C99A
 1.456 with sigma of 0.01
 C97B-N27B
 2.593 with sigma of 0.02
 C99A-N28A
 2.593 with sigma of 0.02
 N27B-C98B
 1.14 with sigma of 0.02
 C98B-N27B
 1.137 with sigma of 0.01
 N28A-C99A
 2.59 with sigma of 0.04
 N27B-C97B
 2.59 with sigma of 0.04
 B3-F12A \\sim B3-F9 \\sim B3-F11A \\sim B3-F10A
 with sigma of 0.02
 F12A-F11A \\sim F12A-F10A \\sim F11A-F10A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N27B \\sim C98B \\sim C97B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N28A \\sim C100 \\sim C99A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C100) \\sim Ueq, Uanis(N28A) \\sim Ueq, Uanis(C99A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N28A) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C99A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N28A, C100, C99A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N27B, C98B, C97B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N22(H22), C24(H24), C9(H9), C30(H30), C12(H12), C32(H32), C27(H27),
 C31(H31), C35(H35), C58(H58), C20(H20), C21(H21), C1(H1), C7(H7), C25(H25),
 C61(H61), C15(H15), C8(H8), C55(H55), C54(H54), C43(H43), C2(H2), C38(H38),
 C63(H63), C26(H26), C69(H69), C81(H81), C62(H62), C53(H53), C4(H4A), C17(H17),
 C3(H3), C44(H44), C40(H40), C70(H70), C50(H50), C16(H16), C39(H39), C84(H84),
 C49(H49), C22(H22A), C66(H66), C47(H47), C48(H48), C46(H46), C85(H85),
 C67(H67), C73(H73), C77(H77), C78(H78), C68(H68), C86(H86), C23(H23), C72(H72),
  C45(H45), C91(H91), C76(H76), C71(H71), C92(H92), C89(H89), C90(H90)
5.b Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), C93(H93A,H93B,H93C), C99A(H99A,H99B,H99C), C97B(H97A,
 H97B,H97C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Fe0A Fe 0.33452(7) 0.41913(6) 0.14875(4) 0.0383(2) Uani 1 1 d . . . . .
Fe0B Fe 0.24681(8) 0.57922(7) 0.37522(4) 0.0423(3) Uani 1 1 d . . . . .
Fe0C Fe 0.09666(8) 0.30334(7) 0.26589(4) 0.0433(3) Uani 1 1 d . . . . .
F2 F 0.1330(3) 0.0478(3) 0.43116(17) 0.0594(11) Uani 1 1 d . . . . .
F4 F 0.1675(3) 0.0249(3) 0.52232(18) 0.0606(11) Uani 1 1 d . . . . .
F9 F 0.7211(4) 0.2999(4) 0.44169(18) 0.0748(14) Uani 1 1 d D . . . .
F1 F 0.2923(4) 0.1111(4) 0.4752(2) 0.0721(13) Uani 1 1 d . . . . .
N8 N 0.3371(4) 0.5340(4) 0.1114(2) 0.0395(12) Uani 1 1 d . . . . .
F3 F 0.1702(5) 0.1748(4) 0.4951(2) 0.0830(16) Uani 1 1 d . . . . .
N7 N 0.4590(4) 0.4366(4) 0.1110(2) 0.0408(12) Uani 1 1 d . . . . .
F11A F 0.6152(4) 0.2690(3) 0.3607(2) 0.0733(13) Uani 1 1 d D . . . .
F15A F 0.5735(5) 0.1762(4) 0.1299(2) 0.0902(17) Uani 1 1 d . . . . .
N1 N 0.2453(4) 0.3225(4) 0.0919(2) 0.0436(13) Uani 1 1 d . . . . .
N2 N 0.3413(4) 0.3035(4) 0.1818(2) 0.0407(12) Uani 1 1 d . . . . .
N14 N 0.1649(4) 0.1919(4) 0.2773(3) 0.0485(14) Uani 1 1 d . . . . .
N4 N 0.4742(4) 0.5620(4) 0.2427(2) 0.0401(12) Uani 1 1 d . . . . .
H4 H 0.466823 0.617049 0.231717 0.048 Uiso 1 1 calc R U . . .
N15 N 0.2226(4) 0.3681(4) 0.3273(2) 0.0417(12) Uani 1 1 d . . . . .
F13A F 0.7291(4) 0.2343(3) 0.1009(3) 0.0845(16) Uani 1 1 d . . . . .
N3 N 0.4241(4) 0.4744(4) 0.2178(2) 0.0391(12) Uani 1 1 d . . . . .
N22 N 0.3576(4) 0.6868(4) 0.2799(2) 0.0439(13) Uani 1 1 d . . . . .
H22 H 0.419603 0.687693 0.291328 0.053 Uiso 1 1 calc R U . . .
N11 N -0.0324(4) 0.3508(4) 0.2533(2) 0.0441(13) Uani 1 1 d . . . . .
N5 N 0.5652(5) 0.7162(4) 0.3245(2) 0.0443(13) Uani 1 1 d . . . . .
N16 N 0.2742(4) 0.4565(4) 0.3536(2) 0.0437(13) Uani 1 1 d . . . . .
F14A F 0.6533(4) 0.0741(4) 0.0988(3) 0.0923(18) Uani 1 1 d . . . . .
N10 N 0.1300(4) 0.3981(4) 0.1996(2) 0.0397(12) Uani 1 1 d . . . . .
N18 N 0.2654(5) 0.7102(4) 0.4114(2) 0.0480(14) Uani 1 1 d . . . . .
N9 N 0.2096(4) 0.4430(4) 0.1724(2) 0.0402(12) Uani 1 1 d . . . . .
F10A F 0.5909(4) 0.3601(5) 0.4335(2) 0.0860(16) Uani 1 1 d D . . . .
N17 N 0.3792(4) 0.6058(4) 0.4131(2) 0.0451(13) Uani 1 1 d . . . . .
N19 N 0.1711(5) 0.5069(4) 0.4322(2) 0.0488(14) Uani 1 1 d . . . . .
N21 N 0.2769(4) 0.6427(4) 0.3055(2) 0.0452(13) Uani 1 1 d . . . . .
F12A F 0.7170(4) 0.4181(4) 0.3834(2) 0.0847(15) Uani 1 1 d D . . . .
N23 N 0.4870(4) 0.7467(4) 0.1968(2) 0.0456(13) Uani 1 1 d . . . . .
N20 N 0.1147(5) 0.5639(4) 0.3416(2) 0.0476(14) Uani 1 1 d . . . . .
N12 N -0.0029(5) 0.2403(4) 0.3322(3) 0.0531(15) Uani 1 1 d . . . . .
N13 N 0.0067(5) 0.1753(4) 0.2039(3) 0.0511(15) Uani 1 1 d . . . . .
N26 N -0.1145(5) 0.5115(5) 0.0397(3) 0.0608(17) Uani 1 1 d . . . . .
C11 C 0.4559(5) 0.4098(5) 0.2477(3) 0.0408(15) Uani 1 1 d . . . . .
C6 C 0.2917(5) 0.2170(5) 0.1542(3) 0.0452(16) Uani 1 1 d . . . . .
C10 C 0.4098(5) 0.3100(5) 0.2273(3) 0.0429(15) Uani 1 1 d . . . . .
C29 C 0.4157(5) 0.5762(5) 0.0830(3) 0.0399(14) Uani 1 1 d . . . . .
N6 N 0.4941(5) 0.8712(5) 0.3237(3) 0.0577(16) Uani 1 1 d . . . . .
C18 C 0.6241(6) 0.7990(5) 0.3529(3) 0.0472(16) Uani 1 1 d . . . . .
C28 C 0.4884(5) 0.5211(5) 0.0843(3) 0.0423(15) Uani 1 1 d . . . . .
C34 C 0.1834(5) 0.5131(5) 0.1431(3) 0.0412(15) Uani 1 1 d . . . . .
C24 C 0.5186(5) 0.3788(5) 0.1117(3) 0.0435(15) Uani 1 1 d . . . . .
H24 H 0.497637 0.318666 0.128662 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4296(5) 0.2273(5) 0.2464(3) 0.0451(16) Uani 1 1 d . . . . .
H9 H 0.476928 0.231360 0.277955 0.054 Uiso 1 1 calc R U . . .
C83 C 0.4089(5) 0.7804(5) 0.1996(3) 0.0429(15) Uani 1 1 d . . . . .
C33 C 0.2600(5) 0.5714(5) 0.1120(3) 0.0412(15) Uani 1 1 d . . . . .
C57 C 0.2780(5) 0.3067(5) 0.3425(3) 0.0450(16) Uani 1 1 d . . . . .
C30 C 0.4195(6) 0.6587(5) 0.0553(3) 0.0459(16) Uani 1 1 d . . . . .
H30 H 0.475107 0.688398 0.035730 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5802(5) 0.8810(5) 0.3563(3) 0.0463(16) Uani 1 1 d . . . . .
C14 C 0.6020(5) 0.6419(5) 0.3208(3) 0.0430(15) Uani 1 1 d . . . . .
C56 C 0.2383(5) 0.2067(5) 0.3196(3) 0.0472(17) Uani 1 1 d . . . . .
C12 C 0.5292(5) 0.4580(5) 0.2917(3) 0.0431(15) Uani 1 1 d . . . . .
H12 H 0.564698 0.430102 0.318413 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2604(5) 0.6540(5) 0.0845(3) 0.0438(15) Uani 1 1 d . . . . .
H32 H 0.205873 0.679941 0.085100 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5379(5) 0.5544(5) 0.2871(3) 0.0445(16) Uani 1 1 d . . . . .
C27 C 0.5775(5) 0.5496(5) 0.0607(3) 0.0470(16) Uani 1 1 d . . . . .
H27 H 0.596157 0.608749 0.042691 0.056 Uiso 1 1 calc R U . . .
C96 C -0.1021(6) 0.4372(6) 0.0373(3) 0.0525(18) Uani 1 1 d . . . . .
C41 C -0.1140(5) 0.3093(5) 0.2794(3) 0.0468(16) Uani 1 1 d . . . . .
C51 C 0.0394(6) 0.0965(5) 0.2067(3) 0.0522(18) Uani 1 1 d . . . . .
C31 C 0.3402(6) 0.6976(5) 0.0565(3) 0.0480(17) Uani 1 1 d . . . . .
H31 H 0.341590 0.754683 0.037719 0.058 Uiso 1 1 calc R U . . .
C35 C 0.0877(5) 0.5130(5) 0.1508(3) 0.0430(15) Uani 1 1 d . . . . .
H35 H 0.051614 0.553698 0.135112 0.052 Uiso 1 1 calc R U . . .
C87 C 0.5640(6) 0.7963(5) 0.1684(3) 0.0462(16) Uani 1 1 d . . . . .
C59 C 0.3605(5) 0.4476(5) 0.3825(3) 0.0447(16) Uani 1 1 d . . . . .
C58 C 0.3638(5) 0.3533(5) 0.3769(3) 0.0455(16) Uani 1 1 d . . . . .
H58 H 0.413766 0.327067 0.393194 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6262(6) 0.9637(5) 0.3913(3) 0.0504(17) Uani 1 1 d . . . . .
H20 H 0.686376 0.969049 0.414788 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2298(5) 0.2282(5) 0.1042(3) 0.0449(16) Uani 1 1 d . . . . .
C21 C 0.5831(6) 1.0379(5) 0.3913(3) 0.0513(17) Uani 1 1 d . . . . .
H21 H 0.614603 1.095445 0.414261 0.062 Uiso 1 1 calc R U . . .
C1 C 0.1945(6) 0.3397(5) 0.0448(3) 0.0479(16) Uani 1 1 d . . . . .
H1 H 0.206346 0.404928 0.035002 0.057 Uiso 1 1 calc R U . . .
C36 C 0.0562(5) 0.4416(5) 0.1860(3) 0.0432(15) Uani 1 1 d . . . . .
C7 C 0.3090(6) 0.1326(5) 0.1726(3) 0.0491(17) Uani 1 1 d . . . . .
H7 H 0.273356 0.071405 0.154016 0.059 Uiso 1 1 calc R U . . .
C52 C 0.1196(6) 0.1018(5) 0.2522(3) 0.0505(17) Uani 1 1 d . . . . .
C37 C -0.0395(5) 0.4042(5) 0.2098(3) 0.0462(16) Uani 1 1 d . . . . .
C25 C 0.6076(5) 0.4028(5) 0.0892(3) 0.0475(16) Uani 1 1 d . . . . .
H25 H 0.647647 0.360271 0.090878 0.057 Uiso 1 1 calc R U . . .
C60 C 0.4256(5) 0.5355(5) 0.4131(3) 0.0461(16) Uani 1 1 d . . . . .
F16A F 0.5941(5) 0.1622(6) 0.0408(3) 0.112(2) Uani 1 1 d . . . . .
C80 C 0.1975(5) 0.6572(5) 0.2750(3) 0.0461(16) Uani 1 1 d . . . . .
C61 C 0.5227(6) 0.5530(6) 0.4400(3) 0.0522(18) Uani 1 1 d . . . . .
H61 H 0.554832 0.503910 0.440225 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6966(6) 0.6447(6) 0.3464(3) 0.0525(18) Uani 1 1 d . . . . .
H15 H 0.719569 0.589490 0.344124 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3786(6) 0.1390(5) 0.2182(3) 0.0505(17) Uani 1 1 d . . . . .
H8 H 0.391685 0.081741 0.230424 0.061 Uiso 1 1 calc R U . . .
C55 C 0.2689(6) 0.1300(5) 0.3408(3) 0.0521(18) Uani 1 1 d . . . . .
H55 H 0.319870 0.140486 0.371295 0.063 Uiso 1 1 calc R U . . .
C42 C -0.0957(5) 0.2513(5) 0.3259(3) 0.0471(16) Uani 1 1 d . . . . .
N24 N 0.6431(5) 0.6742(5) 0.1912(3) 0.0642(18) Uani 1 1 d . . . . .
C54 C 0.2220(6) 0.0381(6) 0.3156(3) 0.059(2) Uani 1 1 d . . . . .
H54 H 0.240712 -0.015583 0.329229 0.070 Uiso 1 1 calc R U . . .
C64 C 0.4274(6) 0.6932(5) 0.4399(3) 0.0492(17) Uani 1 1 d . . . . .
C43 C -0.1649(6) 0.2154(5) 0.3628(3) 0.0500(17) Uani 1 1 d . . . . .
H43 H -0.230448 0.222353 0.357028 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1256(6) 0.2660(6) 0.0102(3) 0.0529(18) Uani 1 1 d . . . . .
H2 H 0.091626 0.280860 -0.022556 0.064 Uiso 1 1 calc R U . . .
C38 C -0.1306(6) 0.4178(5) 0.1894(3) 0.0510(17) Uani 1 1 d . . . . .
H38 H -0.134671 0.454736 0.157989 0.061 Uiso 1 1 calc R U . . .
C79 C 0.1022(6) 0.6116(5) 0.2955(3) 0.0495(17) Uani 1 1 d . . . . .
C63 C 0.5234(6) 0.7146(6) 0.4671(3) 0.0543(18) Uani 1 1 d . . . . .
H63 H 0.555849 0.776330 0.485773 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6393(5) 0.4907(5) 0.0637(3) 0.0487(17) Uani 1 1 d . . . . .
H26 H 0.701934 0.509672 0.048667 0.058 Uiso 1 1 calc R U . . .
C69 C 0.1986(6) 0.7607(5) 0.4092(3) 0.0505(17) Uani 1 1 d . . . . .
H69 H 0.132592 0.731062 0.390792 0.061 Uiso 1 1 calc R U . . .
C81 C 0.2294(6) 0.7121(5) 0.2295(3) 0.0473(17) Uani 1 1 d . . . . .
H81 H 0.188891 0.732616 0.201625 0.057 Uiso 1 1 calc R U . . .
C62 C 0.5716(6) 0.6442(6) 0.4666(3) 0.0548(18) Uani 1 1 d . . . . .
H62 H 0.638405 0.658033 0.484458 0.066 Uiso 1 1 calc R U . . .
C82 C 0.3321(5) 0.7295(5) 0.2345(3) 0.0437(15) Uani 1 1 d . . . . .
C53 C 0.1487(6) 0.0232(6) 0.2711(3) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.118318 -0.039842 0.253499 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1605(6) 0.1507(5) 0.0717(3) 0.0506(17) Uani 1 1 d . . . . .
H4A H 0.149983 0.085725 0.081756 0.061 Uiso 1 1 calc R U . . .
C88 C 0.6495(6) 0.7573(5) 0.1668(3) 0.0494(17) Uani 1 1 d . . . . .
N25 N 0.3649(6) 0.2179(6) -0.0011(4) 0.078(2) Uani 1 1 d . . . . .
C65 C 0.3605(6) 0.7552(5) 0.4380(3) 0.0497(17) Uani 1 1 d . . . . .
C17 C 0.7210(6) 0.8080(5) 0.3781(3) 0.0511(17) Uani 1 1 d . . . . .
H17 H 0.761948 0.867384 0.396924 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1074(6) 0.1706(6) 0.0243(3) 0.0559(19) Uani 1 1 d . . . . .
H3 H 0.059209 0.119346 0.001868 0.067 Uiso 1 1 calc R U . . .
C44 C -0.1382(6) 0.1697(5) 0.4080(3) 0.0519(17) Uani 1 1 d . . . . .
H44 H -0.184628 0.146130 0.434023 0.062 Uiso 1 1 calc R U . . .
C40 C -0.2070(6) 0.3222(6) 0.2609(3) 0.0545(18) Uani 1 1 d . . . . .
H40 H -0.264594 0.293776 0.279246 0.065 Uiso 1 1 calc R U . . .
C74 C 0.0667(6) 0.4774(5) 0.4189(3) 0.0542(18) Uani 1 1 d . . . . .
C70 C 0.2077(6) 0.4759(5) 0.4790(3) 0.0532(18) Uani 1 1 d . . . . .
H70 H 0.278409 0.498667 0.489712 0.064 Uiso 1 1 calc R U . . .
C50 C 0.0029(6) 0.0180(5) 0.1674(3) 0.0555(19) Uani 1 1 d . . . . .
H50 H 0.027453 -0.036324 0.170178 0.067 Uiso 1 1 calc R U . . .
C75 C 0.0352(6) 0.5190(6) 0.3688(3) 0.0532(18) Uani 1 1 d . . . . .
C16 C 0.7559(6) 0.7289(5) 0.3751(3) 0.0532(18) Uani 1 1 d . . . . .
H16 H 0.820715 0.732601 0.392821 0.064 Uiso 1 1 calc R U . . .
C39 C -0.2144(6) 0.3769(6) 0.2154(3) 0.0546(18) Uani 1 1 d . . . . .
H39 H -0.277070 0.385827 0.202392 0.066 Uiso 1 1 calc R U . . .
C84 C 0.3987(6) 0.8614(5) 0.1731(3) 0.0546(18) Uani 1 1 d . . . . .
H84 H 0.341480 0.882813 0.175614 0.066 Uiso 1 1 calc R U . . .
C49 C -0.0687(6) 0.0200(6) 0.1248(4) 0.060(2) Uani 1 1 d . . . . .
H49 H -0.093083 -0.032298 0.097420 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4950(6) 1.0284(6) 0.3583(3) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.463976 1.078285 0.358254 0.073 Uiso 1 1 calc R U . . .
C66 C 0.3880(7) 0.8485(5) 0.4607(3) 0.058(2) Uani 1 1 d . . . . .
H66 H 0.454785 0.878294 0.477986 0.070 Uiso 1 1 calc R U . . .
C95 C -0.0834(7) 0.3440(6) 0.0359(4) 0.064(2) Uani 1 1 d . . . . .
H95A H -0.070637 0.328006 -0.001531 0.096 Uiso 1 1 calc R U . . .
H95B H -0.142502 0.293706 0.045959 0.096 Uiso 1 1 calc R U . . .
H95C H -0.024498 0.347190 0.062231 0.096 Uiso 1 1 calc R U . . .
C47 C -0.0639(6) 0.1754(5) 0.1633(3) 0.0546(18) Uani 1 1 d . . . . .
H47 H -0.088029 0.230025 0.161976 0.066 Uiso 1 1 calc R U . . .
C48 C -0.1055(6) 0.0998(6) 0.1220(4) 0.061(2) Uani 1 1 d . . . . .
H48 H -0.156149 0.102737 0.093553 0.073 Uiso 1 1 calc R U . . .
C46 C 0.0209(6) 0.1955(6) 0.3764(3) 0.063(2) Uani 1 1 d . . . . .
H46 H 0.086554 0.188900 0.381581 0.076 Uiso 1 1 calc R U . . .
C85 C 0.4761(6) 0.9099(5) 0.1426(3) 0.0553(19) Uani 1 1 d . . . . .
H85 H 0.471848 0.964350 0.122711 0.066 Uiso 1 1 calc R U . . .
C67 C 0.3186(7) 0.8990(6) 0.4586(3) 0.060(2) Uani 1 1 d . . . . .
H67 H 0.336689 0.963430 0.474614 0.072 Uiso 1 1 calc R U . . .
C94 C 0.3636(7) 0.1426(7) 0.0103(4) 0.065(2) Uani 1 1 d . . . . .
C73 C 0.0030(7) 0.4142(6) 0.4511(4) 0.065(2) Uani 1 1 d . . . . .
H73 H -0.067936 0.393728 0.440966 0.078 Uiso 1 1 calc R U . . .
C77 C -0.0735(6) 0.5715(7) 0.3029(4) 0.066(2) Uani 1 1 d . . . . .
H77 H -0.138636 0.574386 0.289599 0.079 Uiso 1 1 calc R U . . .
C78 C 0.0075(6) 0.6170(6) 0.2755(3) 0.060(2) Uani 1 1 d . . . . .
H78 H -0.001042 0.651419 0.243610 0.071 Uiso 1 1 calc R U . . .
C68 C 0.2231(7) 0.8545(6) 0.4329(4) 0.065(2) Uani 1 1 d . . . . .
H68 H 0.173898 0.887666 0.431261 0.078 Uiso 1 1 calc R U . . .
C86 C 0.5584(6) 0.8777(6) 0.1420(3) 0.0576(19) Uani 1 1 d . . . . .
H86 H 0.612814 0.912412 0.122932 0.069 Uiso 1 1 calc R U . . .
C23 C 0.4521(7) 0.9430(6) 0.3246(4) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.390877 0.935582 0.301552 0.082 Uiso 1 1 calc R U . . .
C72 C 0.0438(8) 0.3817(6) 0.4978(4) 0.068(2) Uani 1 1 d . . . . .
H72 H 0.001000 0.338195 0.519925 0.082 Uiso 1 1 calc R U . . .
C45 C -0.0440(6) 0.1582(6) 0.4151(4) 0.061(2) Uani 1 1 d . . . . .
H45 H -0.024164 0.125726 0.445608 0.074 Uiso 1 1 calc R U . . .
C91 C 0.8033(6) 0.6765(6) 0.1646(3) 0.061(2) Uani 1 1 d . . . . .
H91 H 0.856130 0.648012 0.165062 0.073 Uiso 1 1 calc R U . . .
C76 C -0.0617(6) 0.5213(6) 0.3499(4) 0.063(2) Uani 1 1 d . . . . .
H76 H -0.117856 0.489503 0.368619 0.075 Uiso 1 1 calc R U . . .
C71 C 0.1477(7) 0.4125(6) 0.5125(3) 0.063(2) Uani 1 1 d . . . . .
H71 H 0.176763 0.390655 0.544661 0.076 Uiso 1 1 calc R U . . .
B3 B 0.6595(6) 0.3348(5) 0.4060(3) 0.050(2) Uani 1 1 d D . . . .
C92 C 0.7183(7) 0.6345(7) 0.1896(4) 0.069(2) Uani 1 1 d . . . . .
H92 H 0.712281 0.574881 0.206457 0.082 Uiso 1 1 calc R U . . .
B1 B 0.1901(8) 0.0903(6) 0.4814(4) 0.056(2) Uani 1 1 d . . . . .
C89 C 0.7328(7) 0.8008(7) 0.1398(4) 0.077(3) Uani 1 1 d . . . . .
H89 H 0.736789 0.858891 0.121577 0.092 Uiso 1 1 calc R U . . .
C90 C 0.8091(7) 0.7606(7) 0.1392(5) 0.083(3) Uani 1 1 d . . . . .
H90 H 0.866389 0.791250 0.121049 0.099 Uiso 1 1 calc R U . . .
C93 C 0.3625(8) 0.0467(7) 0.0257(5) 0.085(3) Uani 1 1 d . . . . .
H93A H 0.376467 0.011264 -0.005836 0.128 Uiso 1 1 calc R U . . .
H93B H 0.296135 0.011712 0.036342 0.128 Uiso 1 1 calc R U . . .
H93C H 0.414321 0.052172 0.056994 0.128 Uiso 1 1 calc R U . . .
B4 B 0.6407(8) 0.1612(7) 0.0957(5) 0.068(3) Uani 1 1 d . . . . .
N28A N 0.0087(11) 0.8027(10) 0.3476(9) 0.187(6) Uani 1 1 d D U . . .
C100 C -0.0226(13) 0.8663(11) 0.3453(9) 0.155(5) Uani 1 1 d D U . . .
C99A C -0.0533(12) 0.9529(10) 0.3500(8) 0.146(5) Uani 1 1 d D U . . .
H99A H -0.103575 0.952362 0.318757 0.218 Uiso 1 1 calc R U . . .
H99B H 0.005589 1.010543 0.349672 0.218 Uiso 1 1 calc R U . . .
H99C H -0.082594 0.954430 0.384791 0.218 Uiso 1 1 calc R U . . .
N27B N 0.7957(12) 0.9964(14) 0.2519(6) 0.190(7) Uani 1 1 d D U . . .
C98B C 0.7311(12) 1.0295(12) 0.2482(6) 0.148(6) Uani 1 1 d D U . . .
C97B C 0.6471(12) 1.0702(11) 0.2436(6) 0.149(6) Uani 1 1 d D U . . .
H97A H 0.652002 1.111452 0.212069 0.224 Uiso 1 1 calc R U . . .
H97B H 0.649819 1.109082 0.277686 0.224 Uiso 1 1 calc R U . . .
H97C H 0.583102 1.017322 0.238036 0.224 Uiso 1 1 calc R U . . .
F5 F 0.1679(4) 0.8933(4) 0.1526(2) 0.0830(16) Uani 1 1 d . . . . .
F6 F 0.0550(5) 0.8915(4) 0.0790(2) 0.0925(19) Uani 1 1 d . . . . .
F8 F 0.0710(4) 0.7505(4) 0.1079(3) 0.0850(16) Uani 1 1 d . . . . .
F7 F 0.1958(5) 0.8472(4) 0.0678(3) 0.0906(17) Uani 1 1 d . . . . .
B2 B 0.1217(8) 0.8461(7) 0.1020(4) 0.060(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0012 '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'
B B 0.0000 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0089 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2722 0.6595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0022 0.0024 '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 Fe0A N7 80.2(2) . . ?
N8 Fe0A N1 98.4(2) . . ?
N8 Fe0A N3 101.2(2) . . ?
N8 Fe0A N9 79.8(2) . . ?
N7 Fe0A N9 160.0(2) . . ?
N1 Fe0A N7 94.7(2) . . ?
N1 Fe0A N3 160.3(2) . . ?
N1 Fe0A N9 87.8(2) . . ?
N2 Fe0A N8 174.6(2) . . ?
N2 Fe0A N7 94.5(2) . . ?
N2 Fe0A N1 80.8(2) . . ?
N2 Fe0A N3 79.6(2) . . ?
N2 Fe0A N9 105.5(2) . . ?
N3 Fe0A N7 87.8(2) . . ?
N3 Fe0A N9 96.6(2) . . ?
N16 Fe0B N18 160.5(3) . . ?
N17 Fe0B N16 80.7(2) . . ?
N17 Fe0B N18 79.8(2) . . ?
N17 Fe0B N19 98.2(2) . . ?
N17 Fe0B N21 100.9(2) . . ?
N19 Fe0B N16 86.9(2) . . ?
N19 Fe0B N18 94.9(2) . . ?
N19 Fe0B N21 160.8(3) . . ?
N21 Fe0B N16 96.4(2) . . ?
N21 Fe0B N18 88.2(2) . . ?
N20 Fe0B N16 104.9(2) . . ?
N20 Fe0B N18 94.6(2) . . ?
N20 Fe0B N17 174.3(2) . . ?
N20 Fe0B N19 81.2(3) . . ?
N20 Fe0B N21 79.7(3) . . ?
N14 Fe0C N15 76.7(2) . . ?
N14 Fe0C N10 120.7(2) . . ?
N14 Fe0C N12 88.5(2) . . ?
N14 Fe0C N13 73.1(2) . . ?
N15 Fe0C N12 91.3(2) . . ?
N15 Fe0C N13 149.7(2) . . ?
N11 Fe0C N14 151.4(2) . . ?
N11 Fe0C N15 124.0(2) . . ?
N11 Fe0C N10 77.3(2) . . ?
N11 Fe0C N12 72.9(2) . . ?
N11 Fe0C N13 85.3(2) . . ?
N10 Fe0C N15 102.1(2) . . ?
N10 Fe0C N12 149.9(2) . . ?
N10 Fe0C N13 90.9(2) . . ?
N12 Fe0C N13 90.9(2) . . ?
C29 N8 Fe0A 119.5(4) . . ?
C33 N8 Fe0A 120.3(4) . . ?
C33 N8 C29 120.1(5) . . ?
C28 N7 Fe0A 114.4(4) . . ?
C24 N7 Fe0A 127.9(5) . . ?
C24 N7 C28 117.6(6) . . ?
C5 N1 Fe0A 114.7(5) . . ?
C1 N1 Fe0A 127.6(5) . . ?
C1 N1 C5 117.6(6) . . ?
C6 N2 Fe0A 118.6(5) . . ?
C6 N2 C10 121.2(6) . . ?
C10 N2 Fe0A 119.1(5) . . ?
C56 N14 Fe0C 116.7(5) . . ?
C56 N14 C52 121.0(6) . . ?
C52 N14 Fe0C 120.3(5) . . ?
N3 N4 H4 124.5 . . ?
N3 N4 C13 111.1(5) . . ?
C13 N4 H4 124.5 . . ?
N16 N15 Fe0C 139.9(4) . . ?
N16 N15 C57 106.1(5) . . ?
C57 N15 Fe0C 113.5(4) . . ?
N4 N3 Fe0A 138.6(4) . . ?
N4 N3 C11 105.8(5) . . ?
C11 N3 Fe0A 115.2(4) . . ?
N21 N22 H22 124.2 . . ?
N21 N22 C82 111.7(6) . . ?
C82 N22 H22 124.2 . . ?
C41 N11 Fe0C 120.1(4) . . ?
C37 N11 Fe0C 117.3(4) . . ?
C37 N11 C41 120.6(6) . . ?
C14 N5 C18 118.2(6) . . ?
N15 N16 Fe0B 138.0(4) . . ?
N15 N16 C59 107.4(5) . . ?
C59 N16 Fe0B 112.7(4) . . ?
N9 N10 Fe0C 139.0(4) . . ?
N9 N10 C36 107.1(5) . . ?
C36 N10 Fe0C 112.6(4) . . ?
C69 N18 Fe0B 127.6(5) . . ?
C69 N18 C65 117.5(6) . . ?
C65 N18 Fe0B 114.7(5) . . ?
N10 N9 Fe0A 139.1(4) . . ?
N10 N9 C34 106.8(5) . . ?
C34 N9 Fe0A 112.1(4) . . ?
C60 N17 Fe0B 119.4(5) . . ?
C64 N17 Fe0B 120.8(5) . . ?
C64 N17 C60 119.7(6) . . ?
C74 N19 Fe0B 114.4(5) . . ?
C70 N19 Fe0B 127.9(5) . . ?
C70 N19 C74 117.4(7) . . ?
N22 N21 Fe0B 138.7(5) . . ?
N22 N21 C80 105.6(6) . . ?
C80 N21 Fe0B 115.3(5) . . ?
C83 N23 C87 118.7(6) . . ?
C79 N20 Fe0B 119.1(5) . . ?
C75 N20 Fe0B 119.1(5) . . ?
C75 N20 C79 120.9(6) . . ?
C42 N12 Fe0C 115.4(5) . . ?
C46 N12 Fe0C 127.2(5) . . ?
C46 N12 C42 117.4(6) . . ?
C51 N13 Fe0C 114.4(5) . . ?
C47 N13 Fe0C 127.1(5) . . ?
C47 N13 C51 118.1(7) . . ?
N3 C11 C10 114.2(6) . . ?
N3 C11 C12 110.5(6) . . ?
C12 C11 C10 135.3(6) . . ?
N2 C6 C5 111.9(6) . . ?
N2 C6 C7 119.8(7) . . ?
C7 C6 C5 128.2(7) . . ?
N2 C10 C11 110.8(6) . . ?
N2 C10 C9 120.4(6) . . ?
C9 C10 C11 128.7(7) . . ?
N8 C29 C28 111.9(5) . . ?
N8 C29 C30 121.0(6) . . ?
C30 C29 C28 127.1(6) . . ?
C19 N6 C23 119.2(7) . . ?
N5 C18 C19 116.7(6) . . ?
N5 C18 C17 122.0(6) . . ?
C17 C18 C19 121.3(7) . . ?
N7 C28 C29 113.5(6) . . ?
N7 C28 C27 122.3(6) . . ?
C27 C28 C29 124.3(6) . . ?
N9 C34 C33 115.5(6) . . ?
C35 C34 N9 110.9(6) . . ?
C35 C34 C33 133.6(6) . . ?
N7 C24 H24 118.5 . . ?
N7 C24 C25 123.0(6) . . ?
C25 C24 H24 118.5 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.3(7) . . ?
C8 C9 H9 120.8 . . ?
N23 C83 C82 116.8(6) . . ?
N23 C83 C84 123.7(7) . . ?
C84 C83 C82 119.5(6) . . ?
N8 C33 C34 110.6(5) . . ?
N8 C33 C32 120.9(6) . . ?
C32 C33 C34 128.5(6) . . ?
N15 C57 C56 116.9(6) . . ?
C58 C57 N15 112.1(6) . . ?
C58 C57 C56 131.0(6) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.7(7) . . ?
C31 C30 H30 120.7 . . ?
N6 C19 C18 116.7(6) . . ?
N6 C19 C20 121.3(6) . . ?
C20 C19 C18 122.0(7) . . ?
N5 C14 C13 116.8(6) . . ?
N5 C14 C15 122.9(7) . . ?
C15 C14 C13 120.4(6) . . ?
N14 C56 C57 114.3(6) . . ?
N14 C56 C55 121.5(7) . . ?
C55 C56 C57 124.1(7) . . ?
C11 C12 H12 127.8 . . ?
C13 C12 C11 104.4(6) . . ?
C13 C12 H12 127.8 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
N4 C13 C14 120.8(6) . . ?
N4 C13 C12 108.2(6) . . ?
C12 C13 C14 131.0(6) . . ?
C28 C27 H27 120.4 . . ?
C28 C27 C26 119.2(7) . . ?
C26 C27 H27 120.4 . . ?
N26 C96 C95 177.9(9) . . ?
N11 C41 C42 114.8(6) . . ?
N11 C41 C40 119.8(6) . . ?
C40 C41 C42 125.4(7) . . ?
N13 C51 C52 115.4(6) . . ?
N13 C51 C50 121.9(7) . . ?
C50 C51 C52 122.7(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 127.7 . . ?
C36 C35 C34 104.5(6) . . ?
C36 C35 H35 127.7 . . ?
N23 C87 C88 117.1(6) . . ?
N23 C87 C86 119.9(7) . . ?
C86 C87 C88 123.0(7) . . ?
N16 C59 C58 110.9(6) . . ?
N16 C59 C60 115.2(6) . . ?
C58 C59 C60 133.9(6) . . ?
C57 C58 C59 103.5(6) . . ?
C57 C58 H58 128.2 . . ?
C59 C58 H58 128.2 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.1(7) . . ?
C21 C20 H20 120.5 . . ?
N1 C5 C6 113.5(6) . . ?
N1 C5 C4 122.3(6) . . ?
C4 C5 C6 124.2(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(7) . . ?
C2 C1 H1 118.6 . . ?
N10 C36 C37 117.6(6) . . ?
C35 C36 N10 110.7(6) . . ?
C35 C36 C37 131.7(6) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(7) . . ?
C8 C7 H7 120.4 . . ?
N14 C52 C51 114.9(6) . . ?
N14 C52 C53 119.7(7) . . ?
C53 C52 C51 125.4(7) . . ?
N11 C37 C36 113.0(6) . . ?
N11 C37 C38 121.6(7) . . ?
C38 C37 C36 125.4(6) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
N17 C60 C59 110.7(6) . . ?
N17 C60 C61 120.8(7) . . ?
C61 C60 C59 128.5(7) . . ?
N21 C80 C79 113.6(6) . . ?
N21 C80 C81 110.4(6) . . ?
C81 C80 C79 136.0(7) . . ?
C60 C61 H61 120.8 . . ?
C60 C61 C62 118.5(7) . . ?
C62 C61 H61 120.8 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(7) . . ?
C16 C15 H15 120.7 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.3 . . ?
C54 C55 C56 117.4(7) . . ?
C54 C55 H55 121.3 . . ?
N12 C42 C41 114.8(6) . . ?
N12 C42 C43 121.7(7) . . ?
C43 C42 C41 123.4(6) . . ?
C88 N24 C92 119.4(7) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 C55 121.2(7) . . ?
C53 C54 H54 119.4 . . ?
N17 C64 C63 122.0(7) . . ?
N17 C64 C65 110.5(6) . . ?
C63 C64 C65 127.3(7) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.5(7) . . ?
C44 C43 H43 120.2 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(7) . . ?
C3 C2 H2 120.5 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(7) . . ?
C39 C38 H38 120.6 . . ?
N20 C79 C80 111.2(6) . . ?
N20 C79 C78 120.7(7) . . ?
C78 C79 C80 127.9(7) . . ?
C64 C63 H63 120.7 . . ?
C64 C63 C62 118.6(7) . . ?
C62 C63 H63 120.7 . . ?
C27 C26 C25 118.6(7) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N18 C69 H69 118.9 . . ?
N18 C69 C68 122.2(8) . . ?
C68 C69 H69 118.9 . . ?
C80 C81 H81 127.7 . . ?
C82 C81 C80 104.6(6) . . ?
C82 C81 H81 127.7 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(7) . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 120.7(6) . . ?
N22 C82 C81 107.6(6) . . ?
C81 C82 C83 131.6(6) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119.1(7) . . ?
C54 C53 H53 120.4 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 H4A 120.6 . . ?
N24 C88 C87 117.3(6) . . ?
N24 C88 C89 119.6(7) . . ?
C89 C88 C87 123.0(7) . . ?
N18 C65 C64 113.6(6) . . ?
C66 C65 N18 121.9(7) . . ?
C66 C65 C64 124.5(7) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.5(7) . . ?
C16 C17 H17 120.8 . . ?
C2 C3 C4 119.2(7) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(7) . . ?
C45 C44 H44 120.2 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.5(7) . . ?
C39 C40 H40 120.3 . . ?
N19 C74 C75 112.7(7) . . ?
C73 C74 N19 121.5(8) . . ?
C73 C74 C75 125.8(8) . . ?
N19 C70 H70 118.2 . . ?
N19 C70 C71 123.5(8) . . ?
C71 C70 H70 118.2 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.4(7) . . ?
C49 C50 H50 120.3 . . ?
N20 C75 C74 111.7(7) . . ?
N20 C75 C76 120.5(7) . . ?
C76 C75 C74 127.7(7) . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C38 C39 C40 119.7(7) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C83 C84 H84 121.4 . . ?
C83 C84 C85 117.2(7) . . ?
C85 C84 H84 121.4 . . ?
C50 C49 H49 120.3 . . ?
C50 C49 C48 119.5(7) . . ?
C48 C49 H49 120.3 . . ?
C21 C22 H22A 121.0 . . ?
C21 C22 C23 118.0(7) . . ?
C23 C22 H22A 121.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0(8) . . ?
C67 C66 H66 120.0 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N13 C47 H47 117.9 . . ?
N13 C47 C48 124.2(7) . . ?
C48 C47 H47 117.9 . . ?
C49 C48 C47 116.9(8) . . ?
C49 C48 H48 121.6 . . ?
C47 C48 H48 121.6 . . ?
N12 C46 H46 117.9 . . ?
N12 C46 C45 124.2(7) . . ?
C45 C46 H46 117.9 . . ?
C84 C85 H85 120.6 . . ?
C86 C85 C84 118.8(7) . . ?
C86 C85 H85 120.6 . . ?
C66 C67 H67 120.6 . . ?
C68 C67 C66 118.7(7) . . ?
C68 C67 H67 120.6 . . ?
N25 C94 C93 179.2(12) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 C74 119.2(9) . . ?
C72 C73 H73 120.4 . . ?
C78 C77 H77 119.4 . . ?
C78 C77 C76 121.1(8) . . ?
C76 C77 H77 119.4 . . ?
C79 C78 H78 120.7 . . ?
C77 C78 C79 118.6(8) . . ?
C77 C78 H78 120.7 . . ?
C69 C68 H68 120.2 . . ?
C67 C68 C69 119.6(8) . . ?
C67 C68 H68 120.2 . . ?
C87 C86 H86 119.2 . . ?
C85 C86 C87 121.5(7) . . ?
C85 C86 H86 119.2 . . ?
N6 C23 C22 122.4(8) . . ?
N6 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C71 120.1(8) . . ?
C71 C72 H72 120.0 . . ?
C44 C45 C46 117.6(7) . . ?
C44 C45 H45 121.2 . . ?
C46 C45 H45 121.2 . . ?
C92 C91 H91 121.2 . . ?
C90 C91 H91 121.2 . . ?
C90 C91 C92 117.6(8) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 C75 118.1(8) . . ?
C77 C76 H76 120.9 . . ?
C70 C71 C72 118.2(8) . . ?
C70 C71 H71 120.9 . . ?
C72 C71 H71 120.9 . . ?
F9 B3 F11A 111.3(6) . . ?
F9 B3 F12A 109.6(6) . . ?
F10A B3 F9 110.4(6) . . ?
F10A B3 F11A 113.0(6) . . ?
F10A B3 F12A 107.3(6) . . ?
F12A B3 F11A 105.1(6) . . ?
N24 C92 C91 122.9(8) . . ?
N24 C92 H92 118.6 . . ?
C91 C92 H92 118.6 . . ?
F4 B1 F2 109.2(7) . . ?
F4 B1 F1 108.4(7) . . ?
F1 B1 F2 108.7(7) . . ?
F3 B1 F2 109.8(7) . . ?
F3 B1 F4 111.1(7) . . ?
F3 B1 F1 109.5(7) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.3(8) . . ?
C90 C89 H89 119.8 . . ?
C91 C90 H90 119.9 . . ?
C89 C90 C91 120.1(9) . . ?
C89 C90 H90 119.9 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
F15A B4 F16A 105.0(8) . . ?
F13A B4 F15A 112.9(9) . . ?
F13A B4 F16A 106.3(8) . . ?
F14A B4 F15A 113.4(8) . . ?
F14A B4 F13A 112.9(8) . . ?
F14A B4 F16A 105.4(9) . . ?
N28A C100 C99A 172(2) . . ?
C100 C99A H99A 109.5 . . ?
C100 C99A H99B 109.5 . . ?
C100 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
N27B C98B C97B 179(2) . . ?
C98B C97B H97A 109.5 . . ?
C98B C97B H97B 109.5 . . ?
C98B C97B H97C 109.5 . . ?
H97A C97B H97B 109.5 . . ?
H97A C97B H97C 109.5 . . ?
H97B C97B H97C 109.5 . . ?
F5 B2 F7 108.8(8) . . ?
F6 B2 F5 109.4(7) . . ?
F6 B2 F7 111.4(8) . . ?
F8 B2 F5 111.2(8) . . ?
F8 B2 F6 109.4(8) . . ?
F8 B2 F7 106.6(7) . . ?
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
Fe0A N8 1.908(5) . ?
Fe0A N7 2.005(6) . ?
Fe0A N1 1.979(6) . ?
Fe0A N2 1.901(5) . ?
Fe0A N3 1.979(6) . ?
Fe0A N9 2.020(5) . ?
Fe0B N16 1.997(6) . ?
Fe0B N18 2.000(6) . ?
Fe0B N17 1.905(6) . ?
Fe0B N19 1.962(6) . ?
Fe0B N21 1.973(6) . ?
Fe0B N20 1.890(6) . ?
Fe0C N14 2.121(5) . ?
Fe0C N15 2.145(6) . ?
Fe0C N11 2.118(6) . ?
Fe0C N10 2.142(5) . ?
Fe0C N12 2.268(6) . ?
Fe0C N13 2.311(6) . ?
F2 B1 1.404(10) . ?
F4 B1 1.385(10) . ?
F9 B3 1.374(8) . ?
F1 B1 1.396(11) . ?
N8 C29 1.354(8) . ?
N8 C33 1.350(8) . ?
F3 B1 1.375(10) . ?
N7 C28 1.371(8) . ?
N7 C24 1.349(8) . ?
F11A B3 1.396(8) . ?
F15A B4 1.381(11) . ?
N1 C5 1.363(9) . ?
N1 C1 1.353(9) . ?
N2 C6 1.354(9) . ?
N2 C10 1.368(9) . ?
N14 C56 1.340(10) . ?
N14 C52 1.362(9) . ?
N4 H4 0.8800 . ?
N4 N3 1.342(8) . ?
N4 C13 1.356(9) . ?
N15 N16 1.368(8) . ?
N15 C57 1.379(8) . ?
F13A B4 1.354(11) . ?
N3 C11 1.352(8) . ?
N22 H22 0.8800 . ?
N22 N21 1.343(8) . ?
N22 C82 1.348(9) . ?
N11 C41 1.349(9) . ?
N11 C37 1.341(9) . ?
N5 C18 1.354(9) . ?
N5 C14 1.332(9) . ?
N16 C59 1.375(9) . ?
F14A B4 1.328(11) . ?
N10 N9 1.355(7) . ?
N10 C36 1.383(8) . ?
N18 C69 1.349(9) . ?
N18 C65 1.375(10) . ?
N9 C34 1.373(8) . ?
F10A B3 1.356(8) . ?
N17 C60 1.363(9) . ?
N17 C64 1.352(9) . ?
N19 C74 1.393(10) . ?
N19 C70 1.343(10) . ?
N21 C80 1.346(9) . ?
F12A B3 1.393(8) . ?
N23 C83 1.334(9) . ?
N23 C87 1.366(9) . ?
N20 C79 1.357(9) . ?
N20 C75 1.356(10) . ?
N12 C42 1.351(9) . ?
N12 C46 1.335(9) . ?
N13 C51 1.352(9) . ?
N13 C47 1.324(10) . ?
N26 C96 1.141(10) . ?
C11 C10 1.443(9) . ?
C11 C12 1.408(10) . ?
C6 C5 1.460(10) . ?
C6 C7 1.393(9) . ?
C10 C9 1.390(9) . ?
C29 C28 1.471(9) . ?
C29 C30 1.376(9) . ?
N6 C19 1.340(9) . ?
N6 C23 1.343(10) . ?
C18 C19 1.498(10) . ?
C18 C17 1.397(10) . ?
C28 C27 1.380(10) . ?
C34 C33 1.445(9) . ?
C34 C35 1.372(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(10) . ?
C83 C82 1.470(10) . ?
C83 C84 1.390(10) . ?
C33 C32 1.383(9) . ?
C57 C56 1.457(10) . ?
C57 C58 1.369(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(10) . ?
C19 C20 1.392(10) . ?
C14 C13 1.477(10) . ?
C14 C15 1.394(10) . ?
C56 C55 1.398(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.365(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(10) . ?
C96 C95 1.452(11) . ?
C41 C42 1.474(10) . ?
C41 C40 1.403(10) . ?
C51 C52 1.475(11) . ?
C51 C50 1.399(11) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.357(9) . ?
C87 C88 1.475(10) . ?
C87 C86 1.377(10) . ?
C59 C58 1.385(10) . ?
C59 C60 1.454(10) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.384(10) . ?
C5 C4 1.400(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(10) . ?
C36 C37 1.470(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(11) . ?
C52 C53 1.395(10) . ?
C37 C38 1.394(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(10) . ?
C60 C61 1.393(10) . ?
F16A B4 1.427(13) . ?
C80 C79 1.445(10) . ?
C80 C81 1.410(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(11) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.386(11) . ?
C42 C43 1.384(10) . ?
N24 C88 1.339(9) . ?
N24 C92 1.348(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.377(12) . ?
C64 C63 1.377(11) . ?
C64 C65 1.481(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(11) . ?
C79 C78 1.390(11) . ?
C63 H63 0.9500 . ?
C63 C62 1.383(11) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.390(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.376(10) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.391(11) . ?
C88 C89 1.388(11) . ?
N25 C94 1.127(11) . ?
C65 C66 1.370(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(10) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.374(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.391(11) . ?
C74 C75 1.460(11) . ?
C74 C73 1.390(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(11) . ?
C50 H50 0.9500 . ?
C50 C49 1.374(11) . ?
C75 C76 1.398(11) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.397(11) . ?
C49 H49 0.9500 . ?
C49 C48 1.402(11) . ?
C22 H22A 0.9500 . ?
C22 C23 1.397(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(12) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.407(11) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.382(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.369(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.371(12) . ?
C94 C93 1.444(13) . ?
C73 H73 0.9500 . ?
C73 C72 1.377(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.376(12) . ?
C77 C76 1.393(12) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.391(13) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.372(12) . ?
C91 C90 1.366(12) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.364(12) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N28A C100 1.134(8) . ?
C100 C99A 1.449(9) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.142(8) . ?
C98B C97B 1.464(9) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
F5 B2 1.386(11) . ?
F6 B2 1.379(10) . ?
F8 B2 1.369(11) . ?
F7 B2 1.393(11) . ?
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
Fe0A N8 C29 C28 2.1(7) . . . . ?
Fe0A N8 C29 C30 179.5(5) . . . . ?
Fe0A N8 C33 C34 -0.1(7) . . . . ?
Fe0A N8 C33 C32 -179.2(5) . . . . ?
Fe0A N7 C28 C29 -7.1(7) . . . . ?
Fe0A N7 C28 C27 173.6(5) . . . . ?
Fe0A N7 C24 C25 -173.0(5) . . . . ?
Fe0A N1 C5 C6 -6.7(7) . . . . ?
Fe0A N1 C5 C4 173.0(5) . . . . ?
Fe0A N1 C1 C2 -173.4(5) . . . . ?
Fe0A N2 C6 C5 -6.5(7) . . . . ?
Fe0A N2 C6 C7 169.1(5) . . . . ?
Fe0A N2 C10 C11 9.2(7) . . . . ?
Fe0A N2 C10 C9 -168.3(5) . . . . ?
Fe0A N3 C11 C10 -6.7(7) . . . . ?
Fe0A N3 C11 C12 172.2(4) . . . . ?
Fe0A N9 C34 C33 -14.2(7) . . . . ?
Fe0A N9 C34 C35 166.6(5) . . . . ?
Fe0B N16 C59 C58 165.1(4) . . . . ?
Fe0B N16 C59 C60 -12.8(7) . . . . ?
Fe0B N18 C69 C68 -175.2(5) . . . . ?
Fe0B N18 C65 C64 -6.3(7) . . . . ?
Fe0B N18 C65 C66 174.4(5) . . . . ?
Fe0B N17 C60 C59 -0.3(7) . . . . ?
Fe0B N17 C60 C61 179.4(5) . . . . ?
Fe0B N17 C64 C63 -179.4(5) . . . . ?
Fe0B N17 C64 C65 4.2(8) . . . . ?
Fe0B N19 C74 C75 -8.6(7) . . . . ?
Fe0B N19 C74 C73 170.9(5) . . . . ?
Fe0B N19 C70 C71 -169.6(6) . . . . ?
Fe0B N21 C80 C79 -7.8(7) . . . . ?
Fe0B N21 C80 C81 173.6(4) . . . . ?
Fe0B N20 C79 C80 8.4(8) . . . . ?
Fe0B N20 C79 C78 -168.0(5) . . . . ?
Fe0B N20 C75 C74 -7.6(8) . . . . ?
Fe0B N20 C75 C76 168.9(5) . . . . ?
Fe0C N14 C56 C57 -15.1(8) . . . . ?
Fe0C N14 C56 C55 161.9(5) . . . . ?
Fe0C N14 C52 C51 15.8(8) . . . . ?
Fe0C N14 C52 C53 -162.5(5) . . . . ?
Fe0C N15 N16 Fe0B 27.8(10) . . . . ?
Fe0C N15 N16 C59 -169.7(5) . . . . ?
Fe0C N15 C57 C56 -6.0(7) . . . . ?
Fe0C N15 C57 C58 173.2(5) . . . . ?
Fe0C N11 C41 C42 15.4(8) . . . . ?
Fe0C N11 C41 C40 -163.7(5) . . . . ?
Fe0C N11 C37 C36 -14.7(7) . . . . ?
Fe0C N11 C37 C38 163.1(5) . . . . ?
Fe0C N10 N9 Fe0A 33.5(10) . . . . ?
Fe0C N10 N9 C34 -164.8(5) . . . . ?
Fe0C N10 C36 C35 169.5(5) . . . . ?
Fe0C N10 C36 C37 -11.6(7) . . . . ?
Fe0C N12 C42 C41 -4.6(8) . . . . ?
Fe0C N12 C42 C43 179.2(6) . . . . ?
Fe0C N12 C46 C45 -179.6(7) . . . . ?
Fe0C N13 C51 C52 5.8(8) . . . . ?
Fe0C N13 C51 C50 -171.1(6) . . . . ?
Fe0C N13 C47 C48 170.3(6) . . . . ?
N8 C29 C28 N7 3.4(8) . . . . ?
N8 C29 C28 C27 -177.3(6) . . . . ?
N8 C29 C30 C31 -0.6(10) . . . . ?
N8 C33 C32 C31 0.1(10) . . . . ?
N7 C28 C27 C26 0.4(10) . . . . ?
N7 C24 C25 C26 -0.5(11) . . . . ?
N1 C5 C4 C3 1.6(11) . . . . ?
N1 C1 C2 C3 0.3(11) . . . . ?
N2 C6 C5 N1 8.4(8) . . . . ?
N2 C6 C5 C4 -171.3(6) . . . . ?
N2 C6 C7 C8 -1.5(10) . . . . ?
N2 C10 C9 C8 0.1(10) . . . . ?
N14 C56 C55 C54 1.4(10) . . . . ?
N14 C52 C53 C54 1.0(11) . . . . ?
N4 N3 C11 C10 179.8(5) . . . . ?
N4 N3 C11 C12 -1.3(7) . . . . ?
N15 N16 C59 C58 -2.3(7) . . . . ?
N15 N16 C59 C60 179.7(5) . . . . ?
N15 C57 C56 N14 13.9(9) . . . . ?
N15 C57 C56 C55 -163.0(6) . . . . ?
N15 C57 C58 C59 -0.5(8) . . . . ?
N3 N4 C13 C14 179.4(5) . . . . ?
N3 N4 C13 C12 -0.1(7) . . . . ?
N3 C11 C10 N2 -1.2(8) . . . . ?
N3 C11 C10 C9 176.1(6) . . . . ?
N3 C11 C12 C13 1.3(7) . . . . ?
N22 N21 C80 C79 178.1(5) . . . . ?
N22 N21 C80 C81 -0.5(7) . . . . ?
N11 C41 C42 N12 -6.3(9) . . . . ?
N11 C41 C42 C43 169.9(7) . . . . ?
N11 C41 C40 C39 0.7(11) . . . . ?
N11 C37 C38 C39 1.3(11) . . . . ?
N5 C18 C19 N6 -10.5(9) . . . . ?
N5 C18 C19 C20 169.8(7) . . . . ?
N5 C18 C17 C16 -2.0(11) . . . . ?
N5 C14 C13 N4 31.1(9) . . . . ?
N5 C14 C13 C12 -149.6(7) . . . . ?
N5 C14 C15 C16 -2.3(11) . . . . ?
N16 Fe0B N20 C79 -103.9(5) . . . . ?
N16 Fe0B N20 C75 86.7(5) . . . . ?
N16 N15 C57 C56 179.9(5) . . . . ?
N16 N15 C57 C58 -0.9(7) . . . . ?
N16 C59 C58 C57 1.7(7) . . . . ?
N16 C59 C60 N17 8.8(8) . . . . ?
N16 C59 C60 C61 -170.9(6) . . . . ?
N10 N9 C34 C33 178.6(5) . . . . ?
N10 N9 C34 C35 -0.6(7) . . . . ?
N10 C36 C37 N11 17.4(9) . . . . ?
N10 C36 C37 C38 -160.3(7) . . . . ?
N18 Fe0B N20 C79 77.4(5) . . . . ?
N18 Fe0B N20 C75 -91.9(5) . . . . ?
N18 C69 C68 C67 1.3(12) . . . . ?
N18 C65 C66 C67 1.7(11) . . . . ?
N9 N10 C36 C35 0.0(7) . . . . ?
N9 N10 C36 C37 178.9(6) . . . . ?
N9 C34 C33 N8 9.7(8) . . . . ?
N9 C34 C33 C32 -171.3(6) . . . . ?
N9 C34 C35 C36 0.6(8) . . . . ?
N17 C60 C61 C62 -0.4(10) . . . . ?
N17 C64 C63 C62 0.3(11) . . . . ?
N17 C64 C65 N18 1.7(8) . . . . ?
N17 C64 C65 C66 -179.0(7) . . . . ?
N19 Fe0B N20 C79 171.7(5) . . . . ?
N19 Fe0B N20 C75 2.4(5) . . . . ?
N19 C74 C75 N20 10.2(8) . . . . ?
N19 C74 C75 C76 -165.9(7) . . . . ?
N19 C74 C73 C72 1.3(11) . . . . ?
N19 C70 C71 C72 -2.0(11) . . . . ?
N21 Fe0B N20 C79 -9.9(5) . . . . ?
N21 Fe0B N20 C75 -179.3(5) . . . . ?
N21 N22 C82 C83 -178.9(5) . . . . ?
N21 N22 C82 C81 -0.6(7) . . . . ?
N21 C80 C79 N20 0.1(8) . . . . ?
N21 C80 C79 C78 176.0(7) . . . . ?
N21 C80 C81 C82 0.2(7) . . . . ?
N23 C83 C82 N22 31.1(9) . . . . ?
N23 C83 C82 C81 -146.7(7) . . . . ?
N23 C83 C84 C85 -0.9(11) . . . . ?
N23 C87 C88 N24 2.8(10) . . . . ?
N23 C87 C88 C89 -179.5(8) . . . . ?
N23 C87 C86 C85 -1.2(12) . . . . ?
N20 C79 C78 C77 -1.2(11) . . . . ?
N20 C75 C76 C77 -0.6(11) . . . . ?
N12 C42 C43 C44 1.8(11) . . . . ?
N12 C46 C45 C44 -1.2(14) . . . . ?
N13 C51 C52 N14 -13.7(9) . . . . ?
N13 C51 C52 C53 164.6(7) . . . . ?
N13 C51 C50 C49 -0.5(12) . . . . ?
N13 C47 C48 C49 0.0(13) . . . . ?
C11 C10 C9 C8 -176.9(7) . . . . ?
C11 C12 C13 N4 -0.7(7) . . . . ?
C11 C12 C13 C14 179.9(7) . . . . ?
C6 N2 C10 C11 177.2(6) . . . . ?
C6 N2 C10 C9 -0.3(10) . . . . ?
C6 C5 C4 C3 -178.7(7) . . . . ?
C6 C7 C8 C9 1.3(11) . . . . ?
C10 N2 C6 C5 -174.6(6) . . . . ?
C10 N2 C6 C7 1.0(10) . . . . ?
C10 C11 C12 C13 179.8(7) . . . . ?
C10 C9 C8 C7 -0.6(11) . . . . ?
C29 N8 C33 C34 178.1(6) . . . . ?
C29 N8 C33 C32 -1.0(10) . . . . ?
C29 C28 C27 C26 -178.8(7) . . . . ?
C29 C30 C31 C32 -0.3(11) . . . . ?
N6 C19 C20 C21 -1.4(11) . . . . ?
C18 N5 C14 C13 -177.1(6) . . . . ?
C18 N5 C14 C15 2.2(10) . . . . ?
C18 C19 C20 C21 178.3(7) . . . . ?
C18 C17 C16 C15 1.8(11) . . . . ?
C28 N7 C24 C25 2.7(10) . . . . ?
C28 C29 C30 C31 176.4(7) . . . . ?
C28 C27 C26 C25 1.8(11) . . . . ?
C34 C33 C32 C31 -178.9(7) . . . . ?
C34 C35 C36 N10 -0.3(8) . . . . ?
C34 C35 C36 C37 -179.1(7) . . . . ?
C24 N7 C28 C29 176.6(6) . . . . ?
C24 N7 C28 C27 -2.7(10) . . . . ?
C24 C25 C26 C27 -1.8(11) . . . . ?
C83 N23 C87 C88 179.3(6) . . . . ?
C83 N23 C87 C86 -1.9(10) . . . . ?
C83 C84 C85 C86 -2.1(12) . . . . ?
C33 N8 C29 C28 -176.1(6) . . . . ?
C33 N8 C29 C30 1.3(10) . . . . ?
C33 C34 C35 C36 -178.4(7) . . . . ?
C33 C32 C31 C30 0.6(10) . . . . ?
C57 N15 N16 Fe0B -160.6(5) . . . . ?
C57 N15 N16 C59 1.9(7) . . . . ?
C57 C56 C55 C54 178.1(7) . . . . ?
C30 C29 C28 N7 -173.8(7) . . . . ?
C30 C29 C28 C27 5.5(11) . . . . ?
C19 N6 C23 C22 0.3(13) . . . . ?
C19 C18 C17 C16 177.9(7) . . . . ?
C19 C20 C21 C22 1.6(11) . . . . ?
C14 N5 C18 C19 -179.9(6) . . . . ?
C14 N5 C18 C17 0.1(10) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C56 N14 C52 C51 179.4(6) . . . . ?
C56 N14 C52 C53 1.0(10) . . . . ?
C56 C57 C58 C59 178.6(7) . . . . ?
C56 C55 C54 C53 0.5(11) . . . . ?
C12 C11 C10 N2 -179.7(7) . . . . ?
C12 C11 C10 C9 -2.4(13) . . . . ?
C13 N4 N3 Fe0A -170.2(5) . . . . ?
C13 N4 N3 C11 0.9(7) . . . . ?
C13 C14 C15 C16 176.9(7) . . . . ?
C41 N11 C37 C36 -178.6(6) . . . . ?
C41 N11 C37 C38 -0.8(10) . . . . ?
C41 C42 C43 C44 -174.1(7) . . . . ?
C41 C40 C39 C38 -0.3(12) . . . . ?
C51 N13 C47 C48 -1.7(12) . . . . ?
C51 C52 C53 C54 -177.2(7) . . . . ?
C51 C50 C49 C48 -1.3(12) . . . . ?
C35 C34 C33 N8 -171.4(7) . . . . ?
C35 C34 C33 C32 7.7(13) . . . . ?
C35 C36 C37 N11 -163.9(7) . . . . ?
C35 C36 C37 C38 18.4(12) . . . . ?
C87 N23 C83 C82 -175.0(6) . . . . ?
C87 N23 C83 C84 3.0(10) . . . . ?
C87 C88 C89 C90 -179.2(9) . . . . ?
C59 C60 C61 C62 179.3(7) . . . . ?
C58 C57 C56 N14 -165.1(7) . . . . ?
C58 C57 C56 C55 18.0(12) . . . . ?
C58 C59 C60 N17 -168.5(7) . . . . ?
C58 C59 C60 C61 11.7(12) . . . . ?
C20 C21 C22 C23 -0.9(12) . . . . ?
C5 N1 C1 C2 2.2(10) . . . . ?
C5 C6 C7 C8 173.3(7) . . . . ?
C5 C4 C3 C2 1.0(11) . . . . ?
C21 C22 C23 N6 -0.1(14) . . . . ?
C1 N1 C5 C6 177.1(6) . . . . ?
C1 N1 C5 C4 -3.2(10) . . . . ?
C1 C2 C3 C4 -1.9(11) . . . . ?
C36 N10 N9 Fe0A -161.4(5) . . . . ?
C36 N10 N9 C34 0.3(7) . . . . ?
C36 C37 C38 C39 178.8(7) . . . . ?
C7 C6 C5 N1 -166.7(7) . . . . ?
C7 C6 C5 C4 13.6(11) . . . . ?
C52 N14 C56 C57 -179.2(6) . . . . ?
C52 N14 C56 C55 -2.2(10) . . . . ?
C52 C51 C50 C49 -177.1(7) . . . . ?
C37 N11 C41 C42 179.0(6) . . . . ?
C37 N11 C41 C40 -0.2(10) . . . . ?
C37 C38 C39 C40 -0.7(11) . . . . ?
C60 N17 C64 C63 0.8(10) . . . . ?
C60 N17 C64 C65 -175.7(6) . . . . ?
C60 C59 C58 C57 179.1(7) . . . . ?
C60 C61 C62 C63 1.4(10) . . . . ?
C80 C79 C78 C77 -176.9(7) . . . . ?
C80 C81 C82 N22 0.2(7) . . . . ?
C80 C81 C82 C83 178.3(7) . . . . ?
C15 C14 C13 N4 -148.2(7) . . . . ?
C15 C14 C13 C12 31.2(11) . . . . ?
C55 C54 C53 C52 -1.7(12) . . . . ?
C42 N12 C46 C45 1.5(13) . . . . ?
C42 C41 C40 C39 -178.3(7) . . . . ?
C42 C43 C44 C45 -1.5(12) . . . . ?
N24 C88 C89 C90 -1.6(15) . . . . ?
C64 N17 C60 C59 179.5(6) . . . . ?
C64 N17 C60 C61 -0.7(10) . . . . ?
C64 C63 C62 C61 -1.3(11) . . . . ?
C64 C65 C66 C67 -177.5(7) . . . . ?
C43 C44 C45 C46 1.2(12) . . . . ?
C79 N20 C75 C74 -176.7(6) . . . . ?
C79 N20 C75 C76 -0.3(10) . . . . ?
C79 C80 C81 C82 -178.0(8) . . . . ?
C63 C64 C65 N18 -174.6(7) . . . . ?
C63 C64 C65 C66 4.7(12) . . . . ?
C69 N18 C65 C64 178.1(6) . . . . ?
C69 N18 C65 C66 -1.2(10) . . . . ?
C81 C80 C79 N20 178.1(7) . . . . ?
C81 C80 C79 C78 -5.9(13) . . . . ?
C82 N22 N21 Fe0B -171.2(5) . . . . ?
C82 N22 N21 C80 0.7(7) . . . . ?
C82 C83 C84 C85 177.0(7) . . . . ?
C88 C87 C86 C85 177.6(8) . . . . ?
C88 N24 C92 C91 1.2(14) . . . . ?
C88 C89 C90 C91 0.8(17) . . . . ?
C65 N18 C69 C68 -0.3(10) . . . . ?
C65 C64 C63 C62 176.1(7) . . . . ?
C65 C66 C67 C68 -0.7(11) . . . . ?
C17 C18 C19 N6 169.6(7) . . . . ?
C17 C18 C19 C20 -10.2(11) . . . . ?
C40 C41 C42 N12 172.8(7) . . . . ?
C40 C41 C42 C43 -11.0(12) . . . . ?
C74 N19 C70 C71 3.7(10) . . . . ?
C74 C75 C76 C77 175.2(7) . . . . ?
C74 C73 C72 C71 0.4(12) . . . . ?
C70 N19 C74 C75 177.2(6) . . . . ?
C70 N19 C74 C73 -3.3(10) . . . . ?
C50 C51 C52 N14 163.2(7) . . . . ?
C50 C51 C52 C53 -18.6(12) . . . . ?
C50 C49 C48 C47 1.5(12) . . . . ?
C75 N20 C79 C80 177.5(6) . . . . ?
C75 N20 C79 C78 1.2(10) . . . . ?
C75 C74 C73 C72 -179.2(7) . . . . ?
C84 C83 C82 N22 -146.9(7) . . . . ?
C84 C83 C82 C81 35.3(11) . . . . ?
C84 C85 C86 C87 3.2(13) . . . . ?
C66 C67 C68 C69 -0.7(12) . . . . ?
C47 N13 C51 C52 178.8(7) . . . . ?
C47 N13 C51 C50 1.9(11) . . . . ?
C46 N12 C42 C41 174.5(7) . . . . ?
C46 N12 C42 C43 -1.8(11) . . . . ?
C73 C74 C75 N20 -169.3(7) . . . . ?
C73 C74 C75 C76 14.6(12) . . . . ?
C73 C72 C71 C70 -0.1(12) . . . . ?
C78 C77 C76 C75 0.5(12) . . . . ?
C86 C87 C88 N24 -176.0(8) . . . . ?
C86 C87 C88 C89 1.7(12) . . . . ?
C23 N6 C19 C18 -179.3(7) . . . . ?
C23 N6 C19 C20 0.5(12) . . . . ?
C76 C77 C78 C79 0.3(12) . . . . ?
C92 N24 C88 C87 178.3(8) . . . . ?
C92 N24 C88 C89 0.6(13) . . . . ?
C92 C91 C90 C89 0.9(16) . . . . ?
C90 C91 C92 N24 -1.9(15) . . . . ?
