#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713867.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_7713867
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 0.809
_diffrn_measured_fraction_theta_max 0.809
_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     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.809
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_number            12863
_diffrn_reflns_point_group_measured_fraction_full 0.809
_diffrn_reflns_point_group_measured_fraction_max 0.809
_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         1.455
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         12863
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.1036
_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)+(0.1376P)²+25.7077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.2652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12511
_reflns_number_total             12863
_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               7713867
_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 0.33450(8) 0.41912(7) 0.14877(4) 0.0322(3) Uani 1 1 d . . . . .
Fe0B Fe 0.24680(8) 0.57918(8) 0.37522(4) 0.0361(3) Uani 1 1 d . . . . .
Fe0C Fe 0.09667(8) 0.30332(8) 0.26588(5) 0.0369(3) Uani 1 1 d . . . . .
F2 F 0.1328(4) 0.0476(4) 0.43116(19) 0.0531(12) Uani 1 1 d . . . . .
F4 F 0.1675(4) 0.0249(3) 0.5223(2) 0.0540(12) Uani 1 1 d . . . . .
F9 F 0.7213(5) 0.3001(4) 0.4419(2) 0.0684(16) Uani 1 1 d D . . . .
F1 F 0.2921(4) 0.1113(4) 0.4753(2) 0.0656(14) Uani 1 1 d . . . . .
N8 N 0.3371(5) 0.5336(4) 0.1113(2) 0.0336(13) Uani 1 1 d . . . . .
F3 F 0.1705(5) 0.1752(4) 0.4950(3) 0.0767(18) Uani 1 1 d . . . . .
N7 N 0.4592(5) 0.4368(4) 0.1109(2) 0.0350(14) Uani 1 1 d . . . . .
F11A F 0.6154(4) 0.2691(4) 0.3606(2) 0.0677(15) Uani 1 1 d D . . . .
F15A F 0.5734(5) 0.1761(5) 0.1300(3) 0.0838(19) Uani 1 1 d . . . . .
N1 N 0.2455(5) 0.3229(4) 0.0919(3) 0.0388(15) Uani 1 1 d . . . . .
N2 N 0.3410(5) 0.3035(4) 0.1817(2) 0.0338(13) Uani 1 1 d . . . . .
N14 N 0.1648(5) 0.1922(5) 0.2772(3) 0.0413(15) Uani 1 1 d . . . . .
N4 N 0.4742(5) 0.5619(4) 0.2427(2) 0.0333(13) Uani 1 1 d . . . . .
H4 H 0.466841 0.617066 0.231783 0.040 Uiso 1 1 calc R U . . .
N15 N 0.2224(5) 0.3678(4) 0.3271(2) 0.0350(14) Uani 1 1 d . . . . .
F13A F 0.7292(4) 0.2342(4) 0.1010(3) 0.0796(19) Uani 1 1 d . . . . .
N3 N 0.4240(5) 0.4744(4) 0.2176(2) 0.0336(13) Uani 1 1 d . . . . .
N22 N 0.3578(5) 0.6869(4) 0.2799(3) 0.0390(15) Uani 1 1 d . . . . .
H22 H 0.419802 0.687979 0.291304 0.047 Uiso 1 1 calc R U . . .
N11 N -0.0325(5) 0.3511(4) 0.2532(3) 0.0375(14) Uani 1 1 d . . . . .
N5 N 0.5652(5) 0.7162(4) 0.3243(2) 0.0380(14) Uani 1 1 d . . . . .
N16 N 0.2743(5) 0.4568(5) 0.3536(2) 0.0373(14) Uani 1 1 d . . . . .
F14A F 0.6534(5) 0.0740(4) 0.0989(3) 0.084(2) Uani 1 1 d . . . . .
N10 N 0.1302(5) 0.3982(4) 0.1996(2) 0.0332(13) Uani 1 1 d . . . . .
N18 N 0.2656(5) 0.7105(5) 0.4114(3) 0.0429(16) Uani 1 1 d . . . . .
N9 N 0.2095(5) 0.4430(4) 0.1725(2) 0.0341(13) Uani 1 1 d . . . . .
F10A F 0.5912(5) 0.3605(5) 0.4337(2) 0.0801(19) Uani 1 1 d D . . . .
N17 N 0.3793(5) 0.6059(5) 0.4132(3) 0.0391(15) Uani 1 1 d . . . . .
N19 N 0.1714(5) 0.5071(5) 0.4321(3) 0.0426(15) Uani 1 1 d . . . . .
N21 N 0.2768(5) 0.6427(4) 0.3056(3) 0.0393(15) Uani 1 1 d . . . . .
F12A F 0.7171(5) 0.4185(4) 0.3835(3) 0.0777(17) Uani 1 1 d D . . . .
N23 N 0.4874(5) 0.7467(4) 0.1969(3) 0.0386(14) Uani 1 1 d . . . . .
N20 N 0.1148(5) 0.5638(5) 0.3418(3) 0.0412(15) Uani 1 1 d . . . . .
N12 N -0.0030(5) 0.2404(5) 0.3321(3) 0.0459(16) Uani 1 1 d . . . . .
N13 N 0.0070(5) 0.1755(5) 0.2038(3) 0.0446(16) Uani 1 1 d . . . . .
N26 N -0.1146(6) 0.5119(6) 0.0399(3) 0.0545(18) Uani 1 1 d . . . . .
C11 C 0.4560(6) 0.4101(5) 0.2477(3) 0.0339(16) Uani 1 1 d . . . . .
C6 C 0.2917(6) 0.2171(5) 0.1543(3) 0.0398(17) Uani 1 1 d . . . . .
C10 C 0.4092(6) 0.3095(5) 0.2273(3) 0.0364(17) Uani 1 1 d . . . . .
C29 C 0.4162(6) 0.5763(5) 0.0831(3) 0.0343(16) Uani 1 1 d . . . . .
N6 N 0.4942(5) 0.8712(5) 0.3237(3) 0.0513(18) Uani 1 1 d . . . . .
C18 C 0.6241(6) 0.7990(6) 0.3530(3) 0.0409(18) Uani 1 1 d . . . . .
C28 C 0.4884(6) 0.5215(5) 0.0842(3) 0.0363(17) Uani 1 1 d . . . . .
C34 C 0.1834(6) 0.5133(5) 0.1433(3) 0.0348(16) Uani 1 1 d . . . . .
C24 C 0.5183(6) 0.3785(5) 0.1118(3) 0.0379(17) Uani 1 1 d . . . . .
H24 H 0.497068 0.318378 0.128695 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4299(6) 0.2276(5) 0.2465(3) 0.0386(17) Uani 1 1 d . . . . .
H9 H 0.477430 0.231792 0.278023 0.046 Uiso 1 1 calc R U . . .
C83 C 0.4093(6) 0.7808(5) 0.1995(3) 0.0362(16) Uani 1 1 d . . . . .
C33 C 0.2595(6) 0.5715(5) 0.1117(3) 0.0362(16) Uani 1 1 d . . . . .
C57 C 0.2778(6) 0.3068(5) 0.3423(3) 0.0385(17) Uani 1 1 d . . . . .
C30 C 0.4197(6) 0.6588(5) 0.0555(3) 0.0391(17) Uani 1 1 d . . . . .
H30 H 0.475464 0.688816 0.036056 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5802(6) 0.8808(6) 0.3563(3) 0.0401(18) Uani 1 1 d . . . . .
C14 C 0.6019(6) 0.6423(6) 0.3208(3) 0.0370(17) Uani 1 1 d . . . . .
C56 C 0.2379(6) 0.2065(6) 0.3193(3) 0.0417(18) Uani 1 1 d . . . . .
C12 C 0.5292(6) 0.4578(5) 0.2915(3) 0.0367(17) Uani 1 1 d . . . . .
H12 H 0.564872 0.429783 0.318075 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2605(6) 0.6541(5) 0.0843(3) 0.0382(17) Uani 1 1 d . . . . .
H32 H 0.206053 0.680267 0.085022 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5374(6) 0.5543(5) 0.2871(3) 0.0378(17) Uani 1 1 d . . . . .
C27 C 0.5774(6) 0.5496(6) 0.0607(3) 0.0408(18) Uani 1 1 d . . . . .
H27 H 0.596072 0.608711 0.042597 0.049 Uiso 1 1 calc R U . . .
C96 C -0.1021(6) 0.4372(7) 0.0372(3) 0.047(2) Uani 1 1 d . . . . .
C41 C -0.1140(6) 0.3091(6) 0.2795(3) 0.0412(18) Uani 1 1 d . . . . .
C51 C 0.0396(7) 0.0966(6) 0.2067(4) 0.046(2) Uani 1 1 d . . . . .
C31 C 0.3399(6) 0.6977(6) 0.0564(3) 0.0418(18) Uani 1 1 d . . . . .
H31 H 0.341142 0.754557 0.037525 0.050 Uiso 1 1 calc R U . . .
C35 C 0.0876(6) 0.5131(5) 0.1509(3) 0.0373(17) Uani 1 1 d . . . . .
H35 H 0.051435 0.553762 0.135171 0.045 Uiso 1 1 calc R U . . .
C87 C 0.5640(6) 0.7961(6) 0.1682(3) 0.0400(18) Uani 1 1 d . . . . .
C59 C 0.3606(6) 0.4475(6) 0.3825(3) 0.0388(17) Uani 1 1 d . . . . .
C58 C 0.3643(6) 0.3530(6) 0.3768(3) 0.0394(18) Uani 1 1 d . . . . .
H58 H 0.414372 0.326773 0.392822 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6261(6) 0.9640(6) 0.3913(3) 0.0433(18) Uani 1 1 d . . . . .
H20 H 0.686466 0.969564 0.414731 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2299(6) 0.2282(5) 0.1041(3) 0.0373(17) Uani 1 1 d . . . . .
C21 C 0.5829(6) 1.0380(6) 0.3915(4) 0.0447(19) Uani 1 1 d . . . . .
H21 H 0.614230 1.095452 0.414572 0.054 Uiso 1 1 calc R U . . .
C1 C 0.1945(6) 0.3397(6) 0.0448(3) 0.0425(18) Uani 1 1 d . . . . .
H1 H 0.206208 0.404891 0.034933 0.051 Uiso 1 1 calc R U . . .
C36 C 0.0563(6) 0.4415(5) 0.1858(3) 0.0362(17) Uani 1 1 d . . . . .
C7 C 0.3088(6) 0.1327(6) 0.1725(3) 0.0427(19) Uani 1 1 d . . . . .
H7 H 0.272872 0.071602 0.153963 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1193(6) 0.1016(6) 0.2519(4) 0.0434(19) Uani 1 1 d . . . . .
C37 C -0.0397(6) 0.4042(6) 0.2098(3) 0.0394(17) Uani 1 1 d . . . . .
C25 C 0.6075(6) 0.4027(6) 0.0893(3) 0.0415(18) Uani 1 1 d . . . . .
H25 H 0.647547 0.360163 0.091085 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4259(6) 0.5356(6) 0.4132(3) 0.0397(17) Uani 1 1 d . . . . .
F16A F 0.5940(6) 0.1622(6) 0.0408(3) 0.106(2) Uani 1 1 d . . . . .
C80 C 0.1977(6) 0.6573(6) 0.2750(3) 0.0409(18) Uani 1 1 d . . . . .
C61 C 0.5232(6) 0.5531(6) 0.4400(3) 0.0450(19) Uani 1 1 d . . . . .
H61 H 0.555665 0.504219 0.439990 0.054 Uiso 1 1 calc R U . . .
C15 C 0.6968(6) 0.6448(6) 0.3463(3) 0.0461(19) Uani 1 1 d . . . . .
H15 H 0.719667 0.589555 0.343767 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3786(7) 0.1389(6) 0.2180(3) 0.0448(19) Uani 1 1 d . . . . .
H8 H 0.391878 0.081645 0.230040 0.054 Uiso 1 1 calc R U . . .
C55 C 0.2689(7) 0.1299(6) 0.3410(3) 0.0454(19) Uani 1 1 d . . . . .
H55 H 0.319659 0.140496 0.371567 0.055 Uiso 1 1 calc R U . . .
C42 C -0.0956(6) 0.2514(6) 0.3258(3) 0.0420(18) Uani 1 1 d . . . . .
N24 N 0.6431(6) 0.6746(6) 0.1913(3) 0.057(2) Uani 1 1 d . . . . .
C54 C 0.2218(7) 0.0378(6) 0.3155(4) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.240472 -0.015983 0.329047 0.064 Uiso 1 1 calc R U . . .
C64 C 0.4272(6) 0.6930(6) 0.4398(3) 0.0434(19) Uani 1 1 d . . . . .
C43 C -0.1649(6) 0.2157(6) 0.3629(3) 0.0435(19) Uani 1 1 d . . . . .
H43 H -0.230244 0.222909 0.357136 0.052 Uiso 1 1 calc R U . . .
C2 C 0.1257(6) 0.2660(6) 0.0103(4) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.091606 0.280969 -0.022437 0.056 Uiso 1 1 calc R U . . .
C38 C -0.1307(6) 0.4182(6) 0.1896(3) 0.0447(19) Uani 1 1 d . . . . .
H38 H -0.134673 0.455613 0.158375 0.054 Uiso 1 1 calc R U . . .
C79 C 0.1027(6) 0.6117(6) 0.2956(3) 0.0428(18) Uani 1 1 d . . . . .
C63 C 0.5238(7) 0.7147(6) 0.4672(3) 0.048(2) Uani 1 1 d . . . . .
H63 H 0.556322 0.776576 0.485772 0.057 Uiso 1 1 calc R U . . .
C26 C 0.6395(6) 0.4909(6) 0.0636(3) 0.0429(18) Uani 1 1 d . . . . .
H26 H 0.702069 0.509810 0.048558 0.052 Uiso 1 1 calc R U . . .
C69 C 0.1988(7) 0.7606(6) 0.4092(3) 0.0440(19) Uani 1 1 d . . . . .
H69 H 0.132918 0.730522 0.390779 0.053 Uiso 1 1 calc R U . . .
C81 C 0.2294(6) 0.7123(5) 0.2294(3) 0.0407(18) Uani 1 1 d . . . . .
H81 H 0.189097 0.732956 0.201540 0.049 Uiso 1 1 calc R U . . .
C62 C 0.5715(7) 0.6442(7) 0.4668(3) 0.049(2) Uani 1 1 d . . . . .
H62 H 0.638094 0.657914 0.484957 0.059 Uiso 1 1 calc R U . . .
C82 C 0.3318(6) 0.7291(5) 0.2346(3) 0.0381(17) Uani 1 1 d . . . . .
C53 C 0.1485(7) 0.0232(6) 0.2711(4) 0.049(2) Uani 1 1 d . . . . .
H53 H 0.118043 -0.039802 0.253541 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1606(6) 0.1506(6) 0.0715(3) 0.0436(19) Uani 1 1 d . . . . .
H4A H 0.150101 0.085606 0.081643 0.052 Uiso 1 1 calc R U . . .
C88 C 0.6498(6) 0.7574(6) 0.1670(3) 0.0437(19) Uani 1 1 d . . . . .
N25 N 0.3644(7) 0.2173(7) -0.0013(4) 0.072(3) Uani 1 1 d . . . . .
C65 C 0.3603(6) 0.7549(6) 0.4379(3) 0.0426(18) Uani 1 1 d . . . . .
C17 C 0.7211(6) 0.8078(6) 0.3780(3) 0.0437(19) Uani 1 1 d . . . . .
H17 H 0.761916 0.867231 0.396760 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1075(7) 0.1704(6) 0.0241(4) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.059512 0.119199 0.001549 0.059 Uiso 1 1 calc R U . . .
C44 C -0.1381(6) 0.1695(6) 0.4081(3) 0.0448(19) Uani 1 1 d . . . . .
H44 H -0.184528 0.145869 0.434184 0.054 Uiso 1 1 calc R U . . .
C40 C -0.2071(6) 0.3217(7) 0.2610(4) 0.049(2) Uani 1 1 d . . . . .
H40 H -0.264856 0.292861 0.279094 0.059 Uiso 1 1 calc R U . . .
C74 C 0.0664(7) 0.4772(6) 0.4188(4) 0.049(2) Uani 1 1 d . . . . .
C70 C 0.2077(7) 0.4761(6) 0.4789(3) 0.047(2) Uani 1 1 d . . . . .
H70 H 0.278428 0.498809 0.489533 0.056 Uiso 1 1 calc R U . . .
C50 C 0.0029(6) 0.0179(6) 0.1673(4) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.027334 -0.036399 0.170071 0.059 Uiso 1 1 calc R U . . .
C75 C 0.0354(6) 0.5192(6) 0.3687(3) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.7565(7) 0.7293(6) 0.3753(4) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.821416 0.733254 0.393038 0.057 Uiso 1 1 calc R U . . .
C39 C -0.2138(7) 0.3773(6) 0.2154(3) 0.048(2) Uani 1 1 d . . . . .
H39 H -0.276451 0.386500 0.202532 0.058 Uiso 1 1 calc R U . . .
C84 C 0.3985(7) 0.8618(6) 0.1733(3) 0.048(2) Uani 1 1 d . . . . .
H84 H 0.341555 0.883436 0.176115 0.057 Uiso 1 1 calc R U . . .
C49 C -0.0685(7) 0.0200(6) 0.1245(4) 0.054(2) Uani 1 1 d . . . . .
H49 H -0.092723 -0.032148 0.097020 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4948(7) 1.0284(7) 0.3582(4) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.463804 1.078410 0.357936 0.068 Uiso 1 1 calc R U . . .
C66 C 0.3878(8) 0.8483(6) 0.4609(3) 0.053(2) Uani 1 1 d . . . . .
H66 H 0.454428 0.877966 0.478470 0.063 Uiso 1 1 calc R U . . .
C95 C -0.0829(7) 0.3440(7) 0.0359(4) 0.058(2) Uani 1 1 d . . . . .
H95A H -0.070234 0.327922 -0.001443 0.088 Uiso 1 1 calc R U . . .
H95B H -0.141780 0.293710 0.046197 0.088 Uiso 1 1 calc R U . . .
H95C H -0.023823 0.347685 0.062266 0.088 Uiso 1 1 calc R U . . .
C47 C -0.0644(7) 0.1752(6) 0.1631(4) 0.048(2) Uani 1 1 d . . . . .
H47 H -0.089172 0.229434 0.161943 0.058 Uiso 1 1 calc R U . . .
C48 C -0.1055(7) 0.1000(6) 0.1219(4) 0.055(2) Uani 1 1 d . . . . .
H48 H -0.156048 0.103021 0.093460 0.065 Uiso 1 1 calc R U . . .
C46 C 0.0211(7) 0.1955(7) 0.3763(4) 0.056(2) Uani 1 1 d . . . . .
H46 H 0.086861 0.188913 0.381509 0.068 Uiso 1 1 calc R U . . .
C85 C 0.4762(7) 0.9098(6) 0.1426(4) 0.049(2) Uani 1 1 d . . . . .
H85 H 0.471910 0.963951 0.122375 0.058 Uiso 1 1 calc R U . . .
C67 C 0.3182(8) 0.8990(6) 0.4585(4) 0.055(2) Uani 1 1 d . . . . .
H67 H 0.336481 0.963468 0.474340 0.066 Uiso 1 1 calc R U . . .
C94 C 0.3638(7) 0.1426(8) 0.0101(4) 0.059(2) Uani 1 1 d . . . . .
C73 C 0.0028(8) 0.4140(6) 0.4511(4) 0.058(2) Uani 1 1 d . . . . .
H73 H -0.068165 0.393324 0.441169 0.070 Uiso 1 1 calc R U . . .
C77 C -0.0732(7) 0.5718(7) 0.3028(4) 0.059(2) Uani 1 1 d . . . . .
H77 H -0.138420 0.574597 0.289532 0.070 Uiso 1 1 calc R U . . .
C78 C 0.0073(7) 0.6170(7) 0.2755(4) 0.052(2) Uani 1 1 d . . . . .
H78 H -0.001390 0.651242 0.243545 0.063 Uiso 1 1 calc R U . . .
C68 C 0.2219(8) 0.8544(7) 0.4326(4) 0.060(2) Uani 1 1 d . . . . .
H68 H 0.172493 0.887270 0.430809 0.072 Uiso 1 1 calc R U . . .
C86 C 0.5583(7) 0.8775(6) 0.1420(4) 0.051(2) Uani 1 1 d . . . . .
H86 H 0.612854 0.912337 0.123071 0.061 Uiso 1 1 calc R U . . .
C23 C 0.4518(8) 0.9425(7) 0.3246(4) 0.062(3) Uani 1 1 d . . . . .
H23 H 0.390348 0.934670 0.301640 0.074 Uiso 1 1 calc R U . . .
C72 C 0.0440(9) 0.3820(7) 0.4976(4) 0.062(3) Uani 1 1 d . . . . .
H72 H 0.001337 0.338285 0.519773 0.075 Uiso 1 1 calc R U . . .
C45 C -0.0444(7) 0.1579(7) 0.4152(4) 0.054(2) Uani 1 1 d . . . . .
H45 H -0.024653 0.125292 0.445631 0.065 Uiso 1 1 calc R U . . .
C91 C 0.8032(7) 0.6766(7) 0.1648(4) 0.056(2) Uani 1 1 d . . . . .
H91 H 0.856141 0.648253 0.165177 0.067 Uiso 1 1 calc R U . . .
C76 C -0.0612(7) 0.5218(7) 0.3498(4) 0.055(2) Uani 1 1 d . . . . .
H76 H -0.117332 0.490127 0.368456 0.066 Uiso 1 1 calc R U . . .
C71 C 0.1485(8) 0.4132(7) 0.5127(4) 0.057(2) Uani 1 1 d . . . . .
H71 H 0.177776 0.391965 0.545009 0.068 Uiso 1 1 calc R U . . .
B3 B 0.6598(6) 0.3349(6) 0.4059(3) 0.043(2) Uani 1 1 d D . . . .
C92 C 0.7184(8) 0.6344(7) 0.1895(4) 0.063(3) Uani 1 1 d . . . . .
H92 H 0.712066 0.574475 0.206040 0.076 Uiso 1 1 calc R U . . .
B1 B 0.1899(9) 0.0903(7) 0.4815(4) 0.050(2) Uani 1 1 d . . . . .
C89 C 0.7326(8) 0.8006(7) 0.1395(5) 0.070(3) Uani 1 1 d . . . . .
H89 H 0.735883 0.857945 0.120666 0.085 Uiso 1 1 calc R U . . .
C90 C 0.8092(8) 0.7610(8) 0.1395(5) 0.077(3) Uani 1 1 d . . . . .
H90 H 0.866887 0.792104 0.121809 0.092 Uiso 1 1 calc R U . . .
C93 C 0.3628(10) 0.0464(7) 0.0256(5) 0.080(3) Uani 1 1 d . . . . .
H93A H 0.366144 0.007452 -0.007346 0.120 Uiso 1 1 calc R U . . .
H93B H 0.300460 0.015084 0.041670 0.120 Uiso 1 1 calc R U . . .
H93C H 0.421002 0.051487 0.052846 0.120 Uiso 1 1 calc R U . . .
B4 B 0.6403(9) 0.1613(8) 0.0962(5) 0.060(3) Uani 1 1 d . . . . .
N28A N 0.0082(13) 0.8022(11) 0.3473(9) 0.175(6) Uani 1 1 d D U . . .
C100 C -0.0220(15) 0.8666(12) 0.3463(10) 0.146(5) Uani 1 1 d D U . . .
C99A C -0.0525(13) 0.9536(11) 0.3502(9) 0.140(6) Uani 1 1 d D U . . .
H99A H -0.102240 0.952876 0.318582 0.210 Uiso 1 1 calc R U . . .
H99B H 0.006549 1.011055 0.349944 0.210 Uiso 1 1 calc R U . . .
H99C H -0.082528 0.955634 0.384691 0.210 Uiso 1 1 calc R U . . .
N27B N 0.7954(14) 0.9957(16) 0.2522(7) 0.186(8) Uani 1 1 d D U . . .
C98B C 0.7315(14) 1.0295(13) 0.2482(6) 0.140(7) Uani 1 1 d D U . . .
C97B C 0.6477(13) 1.0701(13) 0.2431(7) 0.146(7) Uani 1 1 d D U . . .
H97A H 0.656841 1.116397 0.213940 0.220 Uiso 1 1 calc R U . . .
H97B H 0.645985 1.103553 0.278378 0.220 Uiso 1 1 calc R U . . .
H97C H 0.584185 1.017695 0.233607 0.220 Uiso 1 1 calc R U . . .
F5 F 0.1679(5) 0.8932(4) 0.1524(3) 0.0760(18) Uani 1 1 d . . . . .
F6 F 0.0552(5) 0.8918(5) 0.0790(3) 0.087(2) Uani 1 1 d . . . . .
F8 F 0.0709(5) 0.7500(4) 0.1081(3) 0.0793(18) Uani 1 1 d . . . . .
F7 F 0.1961(5) 0.8472(5) 0.0680(3) 0.0834(19) Uani 1 1 d . . . . .
B2 B 0.1217(9) 0.8460(8) 0.1021(5) 0.055(3) 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 80.1(2) . . ?
N8 Fe0A N1 98.2(3) . . ?
N8 Fe0A N3 101.2(2) . . ?
N8 Fe0A N9 79.9(2) . . ?
N7 Fe0A N9 159.9(2) . . ?
N1 Fe0A N7 94.6(3) . . ?
N1 Fe0A N3 160.5(2) . . ?
N1 Fe0A N9 87.8(2) . . ?
N2 Fe0A N8 174.5(2) . . ?
N2 Fe0A N7 94.7(2) . . ?
N2 Fe0A N1 80.8(3) . . ?
N2 Fe0A N3 79.7(2) . . ?
N2 Fe0A N9 105.4(2) . . ?
N3 Fe0A N7 87.7(3) . . ?
N3 Fe0A N9 96.6(2) . . ?
N16 Fe0B N18 160.4(3) . . ?
N17 Fe0B N16 80.7(3) . . ?
N17 Fe0B N18 79.7(3) . . ?
N17 Fe0B N19 98.1(3) . . ?
N17 Fe0B N21 101.0(3) . . ?
N19 Fe0B N16 87.0(3) . . ?
N19 Fe0B N18 95.0(3) . . ?
N19 Fe0B N21 160.9(3) . . ?
N21 Fe0B N16 96.4(2) . . ?
N21 Fe0B N18 88.2(3) . . ?
N20 Fe0B N16 104.9(3) . . ?
N20 Fe0B N18 94.6(3) . . ?
N20 Fe0B N17 174.2(3) . . ?
N20 Fe0B N19 81.2(3) . . ?
N20 Fe0B N21 79.8(3) . . ?
N14 Fe0C N15 76.8(2) . . ?
N14 Fe0C N11 151.5(3) . . ?
N14 Fe0C N10 120.6(2) . . ?
N14 Fe0C N12 88.6(2) . . ?
N14 Fe0C N13 73.1(3) . . ?
N15 Fe0C N10 102.0(2) . . ?
N15 Fe0C N12 91.3(2) . . ?
N15 Fe0C N13 149.7(2) . . ?
N11 Fe0C N15 124.1(2) . . ?
N11 Fe0C N10 77.2(2) . . ?
N11 Fe0C N12 72.9(2) . . ?
N11 Fe0C N13 85.4(2) . . ?
N10 Fe0C N12 149.8(2) . . ?
N10 Fe0C N13 90.8(2) . . ?
N12 Fe0C N13 91.0(3) . . ?
C29 N8 Fe0A 119.6(5) . . ?
C29 N8 C33 119.9(6) . . ?
C33 N8 Fe0A 120.5(5) . . ?
C28 N7 Fe0A 114.4(5) . . ?
C24 N7 Fe0A 127.4(5) . . ?
C24 N7 C28 118.1(7) . . ?
C5 N1 Fe0A 114.7(5) . . ?
C1 N1 Fe0A 128.0(5) . . ?
C1 N1 C5 117.3(7) . . ?
C6 N2 Fe0A 119.0(5) . . ?
C6 N2 C10 120.7(6) . . ?
C10 N2 Fe0A 119.3(5) . . ?
C56 N14 Fe0C 116.8(5) . . ?
C56 N14 C52 120.8(7) . . ?
C52 N14 Fe0C 120.4(5) . . ?
N3 N4 H4 124.4 . . ?
N3 N4 C13 111.2(6) . . ?
C13 N4 H4 124.4 . . ?
N16 N15 Fe0C 139.9(5) . . ?
C57 N15 Fe0C 113.7(5) . . ?
C57 N15 N16 106.0(6) . . ?
N4 N3 Fe0A 138.8(5) . . ?
N4 N3 C11 105.4(6) . . ?
C11 N3 Fe0A 115.3(5) . . ?
N21 N22 H22 124.3 . . ?
C82 N22 H22 124.3 . . ?
C82 N22 N21 111.4(7) . . ?
C41 N11 Fe0C 119.7(5) . . ?
C37 N11 Fe0C 117.5(5) . . ?
C37 N11 C41 120.8(7) . . ?
C14 N5 C18 118.0(7) . . ?
N15 N16 Fe0B 138.0(5) . . ?
N15 N16 C59 107.2(6) . . ?
C59 N16 Fe0B 112.9(5) . . ?
N9 N10 Fe0C 139.1(5) . . ?
N9 N10 C36 107.0(6) . . ?
C36 N10 Fe0C 112.6(5) . . ?
C69 N18 Fe0B 127.5(6) . . ?
C69 N18 C65 117.9(7) . . ?
C65 N18 Fe0B 114.5(5) . . ?
N10 N9 Fe0A 139.0(5) . . ?
N10 N9 C34 106.8(6) . . ?
C34 N9 Fe0A 112.2(5) . . ?
C60 N17 Fe0B 119.4(5) . . ?
C64 N17 Fe0B 120.8(5) . . ?
C64 N17 C60 119.8(7) . . ?
C74 N19 Fe0B 114.4(6) . . ?
C70 N19 Fe0B 128.2(6) . . ?
C70 N19 C74 117.1(7) . . ?
N22 N21 Fe0B 138.7(5) . . ?
C80 N21 Fe0B 115.4(5) . . ?
C80 N21 N22 105.5(6) . . ?
C83 N23 C87 118.4(6) . . ?
C79 N20 Fe0B 118.6(6) . . ?
C75 N20 Fe0B 119.5(6) . . ?
C75 N20 C79 121.0(7) . . ?
C42 N12 Fe0C 115.4(5) . . ?
C46 N12 Fe0C 126.9(6) . . ?
C46 N12 C42 117.7(7) . . ?
C51 N13 Fe0C 114.4(6) . . ?
C47 N13 Fe0C 127.3(5) . . ?
C47 N13 C51 117.9(7) . . ?
N3 C11 C10 114.0(7) . . ?
N3 C11 C12 111.0(6) . . ?
C12 C11 C10 135.0(7) . . ?
N2 C6 C5 111.7(6) . . ?
N2 C6 C7 120.2(7) . . ?
C7 C6 C5 127.9(7) . . ?
N2 C10 C11 110.4(6) . . ?
N2 C10 C9 121.2(7) . . ?
C9 C10 C11 128.2(7) . . ?
N8 C29 C28 111.9(6) . . ?
N8 C29 C30 120.8(7) . . ?
C30 C29 C28 127.2(7) . . ?
C19 N6 C23 119.5(8) . . ?
N5 C18 C19 116.7(7) . . ?
N5 C18 C17 121.8(7) . . ?
C17 C18 C19 121.5(7) . . ?
N7 C28 C29 113.5(6) . . ?
N7 C28 C27 121.9(7) . . ?
C27 C28 C29 124.5(7) . . ?
N9 C34 C33 115.7(6) . . ?
N9 C34 C35 111.0(6) . . ?
C35 C34 C33 133.3(7) . . ?
N7 C24 H24 118.7 . . ?
N7 C24 C25 122.5(7) . . ?
C25 C24 H24 118.7 . . ?
C10 C9 H9 121.2 . . ?
C10 C9 C8 117.7(7) . . ?
C8 C9 H9 121.2 . . ?
N23 C83 C82 116.4(6) . . ?
N23 C83 C84 124.5(7) . . ?
C84 C83 C82 119.1(7) . . ?
N8 C33 C34 110.2(6) . . ?
N8 C33 C32 120.8(7) . . ?
C32 C33 C34 128.9(7) . . ?
N15 C57 C56 116.7(7) . . ?
C58 C57 N15 112.6(7) . . ?
C58 C57 C56 130.8(7) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 118.9(7) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 116.8(7) . . ?
N6 C19 C20 121.0(7) . . ?
C20 C19 C18 122.2(7) . . ?
N5 C14 C13 116.7(7) . . ?
N5 C14 C15 123.3(7) . . ?
C15 C14 C13 120.0(7) . . ?
N14 C56 C57 114.2(7) . . ?
N14 C56 C55 122.1(8) . . ?
C55 C56 C57 123.6(8) . . ?
C11 C12 H12 127.9 . . ?
C13 C12 C11 104.2(7) . . ?
C13 C12 H12 127.9 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 C33 119.5(7) . . ?
C31 C32 H32 120.3 . . ?
N4 C13 C14 120.6(6) . . ?
N4 C13 C12 108.3(7) . . ?
C12 C13 C14 131.1(7) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.5(7) . . ?
C26 C27 H27 120.3 . . ?
N26 C96 C95 177.4(10) . . ?
N11 C41 C42 115.0(7) . . ?
N11 C41 C40 119.5(7) . . ?
C40 C41 C42 125.5(7) . . ?
N13 C51 C52 115.5(7) . . ?
N13 C51 C50 121.8(8) . . ?
C50 C51 C52 122.6(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(7) . . ?
C32 C31 H31 120.0 . . ?
C34 C35 H35 127.9 . . ?
C36 C35 C34 104.2(6) . . ?
C36 C35 H35 127.9 . . ?
N23 C87 C88 116.9(7) . . ?
N23 C87 C86 119.8(7) . . ?
C86 C87 C88 123.3(7) . . ?
N16 C59 C58 111.2(7) . . ?
N16 C59 C60 115.0(7) . . ?
C58 C59 C60 133.8(7) . . ?
C57 C58 C59 103.1(7) . . ?
C57 C58 H58 128.5 . . ?
C59 C58 H58 128.5 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(8) . . ?
C21 C20 H20 120.3 . . ?
N1 C5 C6 113.3(7) . . ?
N1 C5 C4 122.5(7) . . ?
C4 C5 C6 124.2(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(8) . . ?
C22 C21 H21 120.1 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(7) . . ?
C2 C1 H1 118.5 . . ?
N10 C36 C37 117.6(6) . . ?
C35 C36 N10 111.0(7) . . ?
C35 C36 C37 131.4(7) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(8) . . ?
C8 C7 H7 120.4 . . ?
N14 C52 C51 114.7(7) . . ?
N14 C52 C53 119.5(8) . . ?
C53 C52 C51 125.8(8) . . ?
N11 C37 C36 112.8(6) . . ?
N11 C37 C38 121.8(7) . . ?
C38 C37 C36 125.3(7) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(7) . . ?
C26 C25 H25 120.2 . . ?
N17 C60 C59 110.6(7) . . ?
N17 C60 C61 120.9(7) . . ?
C61 C60 C59 128.5(7) . . ?
N21 C80 C79 113.3(7) . . ?
N21 C80 C81 110.6(7) . . ?
C81 C80 C79 136.1(8) . . ?
C60 C61 H61 120.9 . . ?
C60 C61 C62 118.2(8) . . ?
C62 C61 H61 120.9 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(8) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.1(7) . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.5 . . ?
C54 C55 C56 116.9(8) . . ?
C54 C55 H55 121.5 . . ?
N12 C42 C41 115.0(7) . . ?
N12 C42 C43 121.7(8) . . ?
C43 C42 C41 123.2(7) . . ?
C88 N24 C92 119.3(8) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 C55 121.1(8) . . ?
C53 C54 H54 119.5 . . ?
N17 C64 C63 122.0(8) . . ?
N17 C64 C65 110.6(7) . . ?
C63 C64 C65 127.2(8) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.5(8) . . ?
C44 C43 H43 120.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(8) . . ?
C3 C2 H2 120.4 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(8) . . ?
C39 C38 H38 120.7 . . ?
N20 C79 C80 111.7(7) . . ?
N20 C79 C78 120.4(8) . . ?
C78 C79 C80 127.8(8) . . ?
C64 C63 H63 120.8 . . ?
C62 C63 C64 118.3(8) . . ?
C62 C63 H63 120.8 . . ?
C27 C26 C25 118.3(7) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N18 C69 H69 118.5 . . ?
N18 C69 C68 122.9(9) . . ?
C68 C69 H69 118.5 . . ?
C80 C81 H81 127.9 . . ?
C82 C81 C80 104.2(7) . . ?
C82 C81 H81 127.9 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(8) . . ?
C63 C62 H62 119.6 . . ?
N22 C82 C83 120.5(7) . . ?
N22 C82 C81 108.3(7) . . ?
C81 C82 C83 131.2(7) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(8) . . ?
C54 C53 H53 120.2 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 H4A 120.6 . . ?
N24 C88 C87 117.2(7) . . ?
N24 C88 C89 119.9(8) . . ?
C89 C88 C87 122.8(8) . . ?
N18 C65 C64 113.9(7) . . ?
N18 C65 C66 121.7(8) . . ?
C66 C65 C64 124.5(8) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.2(8) . . ?
C16 C17 H17 120.4 . . ?
C2 C3 C4 119.0(8) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(8) . . ?
C45 C44 H44 120.2 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.2(8) . . ?
C39 C40 H40 120.4 . . ?
N19 C74 C75 112.3(7) . . ?
C73 C74 N19 121.4(9) . . ?
C73 C74 C75 126.3(9) . . ?
N19 C70 H70 117.9 . . ?
N19 C70 C71 124.1(9) . . ?
C71 C70 H70 117.9 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.6(8) . . ?
C49 C50 H50 120.2 . . ?
N20 C75 C74 111.7(7) . . ?
N20 C75 C76 120.5(8) . . ?
C76 C75 C74 127.6(8) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(8) . . ?
C17 C16 H16 120.4 . . ?
C38 C39 C40 120.1(8) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C83 C84 H84 121.8 . . ?
C83 C84 C85 116.4(8) . . ?
C85 C84 H84 121.8 . . ?
C50 C49 H49 120.4 . . ?
C50 C49 C48 119.2(8) . . ?
C48 C49 H49 120.4 . . ?
C21 C22 H22A 121.0 . . ?
C21 C22 C23 118.0(8) . . ?
C23 C22 H22A 121.0 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.9(9) . . ?
C67 C66 H66 120.1 . . ?
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 124.3(8) . . ?
C48 C47 H47 117.9 . . ?
C49 C48 H48 121.4 . . ?
C47 C48 C49 117.1(9) . . ?
C47 C48 H48 121.4 . . ?
N12 C46 H46 118.1 . . ?
N12 C46 C45 123.8(8) . . ?
C45 C46 H46 118.1 . . ?
C84 C85 H85 120.5 . . ?
C86 C85 C84 119.0(8) . . ?
C86 C85 H85 120.5 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.1(8) . . ?
C68 C67 H67 120.5 . . ?
N25 C94 C93 179.2(12) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 C74 119.1(10) . . ?
C72 C73 H73 120.4 . . ?
C78 C77 H77 119.5 . . ?
C78 C77 C76 121.0(9) . . ?
C76 C77 H77 119.5 . . ?
C79 C78 H78 120.7 . . ?
C77 C78 C79 118.6(9) . . ?
C77 C78 H78 120.7 . . ?
C69 C68 H68 120.7 . . ?
C67 C68 C69 118.6(9) . . ?
C67 C68 H68 120.7 . . ?
C87 C86 H86 119.1 . . ?
C85 C86 C87 121.8(8) . . ?
C85 C86 H86 119.1 . . ?
N6 C23 C22 122.3(9) . . ?
N6 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C73 C72 H72 119.7 . . ?
C73 C72 C71 120.5(9) . . ?
C71 C72 H72 119.7 . . ?
C44 C45 C46 117.8(8) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C92 C91 H91 121.1 . . ?
C90 C91 H91 121.1 . . ?
C90 C91 C92 117.7(9) . . ?
C75 C76 H76 120.8 . . ?
C77 C76 C75 118.5(9) . . ?
C77 C76 H76 120.8 . . ?
C70 C71 C72 117.7(9) . . ?
C70 C71 H71 121.2 . . ?
C72 C71 H71 121.2 . . ?
F9 B3 F11A 111.5(6) . . ?
F9 B3 F12A 109.8(7) . . ?
F10A B3 F9 110.0(6) . . ?
F10A B3 F11A 113.0(7) . . ?
F10A B3 F12A 107.0(7) . . ?
F12A B3 F11A 105.3(6) . . ?
N24 C92 C91 122.7(9) . . ?
N24 C92 H92 118.7 . . ?
C91 C92 H92 118.7 . . ?
F4 B1 F2 109.2(8) . . ?
F4 B1 F1 108.5(7) . . ?
F1 B1 F2 108.7(8) . . ?
F3 B1 F2 109.8(7) . . ?
F3 B1 F4 111.5(8) . . ?
F3 B1 F1 109.1(8) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.1(9) . . ?
C90 C89 H89 119.9 . . ?
C91 C90 H90 119.9 . . ?
C89 C90 C91 120.2(10) . . ?
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 105.3(9) . . ?
F13A B4 F15A 113.6(10) . . ?
F13A B4 F16A 105.8(9) . . ?
F14A B4 F15A 114.0(9) . . ?
F14A B4 F13A 112.3(9) . . ?
F14A B4 F16A 104.8(10) . . ?
N28A C100 C99A 174(3) . . ?
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 178(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 F6 109.3(8) . . ?
F5 B2 F7 108.4(9) . . ?
F6 B2 F7 111.4(9) . . ?
F8 B2 F5 111.3(9) . . ?
F8 B2 F6 109.7(9) . . ?
F8 B2 F7 106.7(8) . . ?
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 1.905(6) . ?
Fe0A N7 2.009(6) . ?
Fe0A N1 1.974(7) . ?
Fe0A N2 1.897(6) . ?
Fe0A N3 1.975(6) . ?
Fe0A N9 2.021(6) . ?
Fe0B N16 1.993(6) . ?
Fe0B N18 2.005(7) . ?
Fe0B N17 1.907(7) . ?
Fe0B N19 1.957(7) . ?
Fe0B N21 1.971(7) . ?
Fe0B N20 1.887(7) . ?
Fe0C N14 2.117(6) . ?
Fe0C N15 2.140(6) . ?
Fe0C N11 2.122(6) . ?
Fe0C N10 2.142(6) . ?
Fe0C N12 2.268(7) . ?
Fe0C N13 2.309(7) . ?
F2 B1 1.408(11) . ?
F4 B1 1.384(11) . ?
F9 B3 1.377(8) . ?
F1 B1 1.396(12) . ?
N8 C29 1.358(9) . ?
N8 C33 1.359(9) . ?
F3 B1 1.375(11) . ?
N7 C28 1.372(9) . ?
N7 C24 1.350(9) . ?
F11A B3 1.398(9) . ?
F15A B4 1.369(12) . ?
N1 C5 1.368(10) . ?
N1 C1 1.353(10) . ?
N2 C6 1.351(10) . ?
N2 C10 1.370(10) . ?
N14 C56 1.336(11) . ?
N14 C52 1.368(10) . ?
N4 H4 0.8800 . ?
N4 N3 1.343(8) . ?
N4 C13 1.353(10) . ?
N15 N16 1.376(9) . ?
N15 C57 1.376(9) . ?
F13A B4 1.359(13) . ?
N3 C11 1.352(9) . ?
N22 H22 0.8800 . ?
N22 N21 1.346(9) . ?
N22 C82 1.345(10) . ?
N11 C41 1.353(10) . ?
N11 C37 1.336(10) . ?
N5 C18 1.357(10) . ?
N5 C14 1.325(10) . ?
N16 C59 1.379(10) . ?
F14A B4 1.334(12) . ?
N10 N9 1.351(8) . ?
N10 C36 1.383(9) . ?
N18 C69 1.345(10) . ?
N18 C65 1.370(11) . ?
N9 C34 1.372(9) . ?
F10A B3 1.362(8) . ?
N17 C60 1.366(10) . ?
N17 C64 1.347(10) . ?
N19 C74 1.402(11) . ?
N19 C70 1.343(11) . ?
N21 C80 1.344(10) . ?
F12A B3 1.393(9) . ?
N23 C83 1.337(10) . ?
N23 C87 1.365(10) . ?
N20 C79 1.359(10) . ?
N20 C75 1.348(11) . ?
N12 C42 1.348(10) . ?
N12 C46 1.337(10) . ?
N13 C51 1.354(10) . ?
N13 C47 1.332(11) . ?
N26 C96 1.148(11) . ?
C11 C10 1.454(10) . ?
C11 C12 1.402(11) . ?
C6 C5 1.462(11) . ?
C6 C7 1.389(11) . ?
C10 C9 1.385(10) . ?
C29 C28 1.463(10) . ?
C29 C30 1.376(10) . ?
N6 C19 1.339(11) . ?
N6 C23 1.341(11) . ?
C18 C19 1.495(11) . ?
C18 C17 1.398(12) . ?
C28 C27 1.378(11) . ?
C34 C33 1.448(11) . ?
C34 C35 1.373(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(12) . ?
C83 C82 1.484(11) . ?
C83 C84 1.389(11) . ?
C33 C32 1.382(10) . ?
C57 C56 1.462(11) . ?
C57 C58 1.374(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(11) . ?
C19 C20 1.396(11) . ?
C14 C13 1.485(11) . ?
C14 C15 1.397(11) . ?
C56 C55 1.404(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.361(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(11) . ?
C96 C95 1.453(12) . ?
C41 C42 1.468(11) . ?
C41 C40 1.402(11) . ?
C51 C52 1.468(12) . ?
C51 C50 1.403(12) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.355(11) . ?
C87 C88 1.474(11) . ?
C87 C86 1.375(11) . ?
C59 C58 1.389(11) . ?
C59 C60 1.456(11) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.382(11) . ?
C5 C4 1.402(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(12) . ?
C36 C37 1.476(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(12) . ?
C52 C53 1.393(11) . ?
C37 C38 1.394(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(11) . ?
C60 C61 1.394(11) . ?
F16A B4 1.435(15) . ?
C80 C79 1.442(11) . ?
C80 C81 1.413(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(12) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.391(13) . ?
C42 C43 1.386(11) . ?
N24 C88 1.332(11) . ?
N24 C92 1.354(12) . ?
C54 H54 0.9500 . ?
C54 C53 1.376(13) . ?
C64 C63 1.385(12) . ?
C64 C65 1.479(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(12) . ?
C79 C78 1.401(12) . ?
C63 H63 0.9500 . ?
C63 C62 1.381(13) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.388(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.371(11) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.392(12) . ?
C88 C89 1.389(13) . ?
N25 C94 1.122(12) . ?
C65 C66 1.373(12) . ?
C17 H17 0.9500 . ?
C17 C16 1.374(11) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.368(12) . ?
C40 H40 0.9500 . ?
C40 C39 1.398(12) . ?
C74 C75 1.459(13) . ?
C74 C73 1.392(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(12) . ?
C50 H50 0.9500 . ?
C50 C49 1.374(13) . ?
C75 C76 1.396(12) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.401(12) . ?
C49 H49 0.9500 . ?
C49 C48 1.406(12) . ?
C22 H22A 0.9500 . ?
C22 C23 1.402(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.385(13) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.401(12) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.391(12) . ?
C85 H85 0.9500 . ?
C85 C86 1.367(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(14) . ?
C94 C93 1.449(14) . ?
C73 H73 0.9500 . ?
C73 C72 1.372(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.368(13) . ?
C77 C76 1.390(14) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.400(15) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.369(14) . ?
C91 C90 1.366(14) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.361(14) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N28A C100 1.135(8) . ?
C100 C99A 1.452(9) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.141(8) . ?
C98B C97B 1.460(9) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
F5 B2 1.381(12) . ?
F6 B2 1.382(12) . ?
F8 B2 1.375(12) . ?
F7 B2 1.394(13) . ?
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 2.7(8) . . . . ?
Fe0A N8 C29 C30 179.7(6) . . . . ?
Fe0A N8 C33 C34 0.2(8) . . . . ?
Fe0A N8 C33 C32 -179.5(5) . . . . ?
Fe0A N7 C28 C29 -6.9(8) . . . . ?
Fe0A N7 C28 C27 173.7(6) . . . . ?
Fe0A N7 C24 C25 -172.9(6) . . . . ?
Fe0A N1 C5 C6 -6.6(8) . . . . ?
Fe0A N1 C5 C4 173.0(6) . . . . ?
Fe0A N1 C1 C2 -173.3(6) . . . . ?
Fe0A N2 C6 C5 -6.5(8) . . . . ?
Fe0A N2 C6 C7 169.0(6) . . . . ?
Fe0A N2 C10 C11 8.8(8) . . . . ?
Fe0A N2 C10 C9 -167.9(6) . . . . ?
Fe0A N3 C11 C10 -6.8(8) . . . . ?
Fe0A N3 C11 C12 172.1(5) . . . . ?
Fe0A N9 C34 C33 -13.8(8) . . . . ?
Fe0A N9 C34 C35 166.4(5) . . . . ?
Fe0B N16 C59 C58 165.3(5) . . . . ?
Fe0B N16 C59 C60 -13.1(8) . . . . ?
Fe0B N18 C69 C68 -175.3(6) . . . . ?
Fe0B N18 C65 C64 -6.1(8) . . . . ?
Fe0B N18 C65 C66 174.7(6) . . . . ?
Fe0B N17 C60 C59 -0.4(8) . . . . ?
Fe0B N17 C60 C61 179.2(6) . . . . ?
Fe0B N17 C64 C63 -179.3(6) . . . . ?
Fe0B N17 C64 C65 4.2(9) . . . . ?
Fe0B N19 C74 C75 -8.8(8) . . . . ?
Fe0B N19 C74 C73 171.0(6) . . . . ?
Fe0B N19 C70 C71 -169.8(6) . . . . ?
Fe0B N21 C80 C79 -7.8(8) . . . . ?
Fe0B N21 C80 C81 173.6(5) . . . . ?
Fe0B N20 C79 C80 8.4(8) . . . . ?
Fe0B N20 C79 C78 -168.2(6) . . . . ?
Fe0B N20 C75 C74 -7.7(9) . . . . ?
Fe0B N20 C75 C76 168.8(6) . . . . ?
Fe0C N14 C56 C57 -15.2(8) . . . . ?
Fe0C N14 C56 C55 161.5(6) . . . . ?
Fe0C N14 C52 C51 16.0(9) . . . . ?
Fe0C N14 C52 C53 -162.3(6) . . . . ?
Fe0C N15 N16 Fe0B 27.8(11) . . . . ?
Fe0C N15 N16 C59 -169.9(6) . . . . ?
Fe0C N15 C57 C56 -5.9(8) . . . . ?
Fe0C N15 C57 C58 173.1(5) . . . . ?
Fe0C N11 C41 C42 15.4(9) . . . . ?
Fe0C N11 C41 C40 -163.6(6) . . . . ?
Fe0C N11 C37 C36 -14.6(8) . . . . ?
Fe0C N11 C37 C38 163.5(6) . . . . ?
Fe0C N10 N9 Fe0A 33.4(11) . . . . ?
Fe0C N10 N9 C34 -164.8(6) . . . . ?
Fe0C N10 C36 C35 169.4(5) . . . . ?
Fe0C N10 C36 C37 -11.1(8) . . . . ?
Fe0C N12 C42 C41 -4.7(9) . . . . ?
Fe0C N12 C42 C43 179.3(6) . . . . ?
Fe0C N12 C46 C45 -179.5(7) . . . . ?
Fe0C N13 C51 C52 5.6(9) . . . . ?
Fe0C N13 C51 C50 -171.1(6) . . . . ?
Fe0C N13 C47 C48 170.2(7) . . . . ?
N8 C29 C28 N7 3.0(9) . . . . ?
N8 C29 C28 C27 -177.7(7) . . . . ?
N8 C29 C30 C31 -0.6(11) . . . . ?
N8 C33 C32 C31 0.3(11) . . . . ?
N7 Fe0A N2 C6 -91.5(6) . . . . ?
N7 Fe0A N2 C10 76.9(5) . . . . ?
N7 C28 C27 C26 0.3(12) . . . . ?
N7 C24 C25 C26 -0.7(12) . . . . ?
N1 Fe0A N2 C6 2.4(5) . . . . ?
N1 Fe0A N2 C10 170.8(6) . . . . ?
N1 C5 C4 C3 1.7(12) . . . . ?
N1 C1 C2 C3 0.1(13) . . . . ?
N2 C6 C5 N1 8.2(9) . . . . ?
N2 C6 C5 C4 -171.3(7) . . . . ?
N2 C6 C7 C8 -1.7(11) . . . . ?
N2 C10 C9 C8 -0.3(11) . . . . ?
N14 C56 C55 C54 1.7(12) . . . . ?
N14 C52 C53 C54 0.9(12) . . . . ?
N4 N3 C11 C10 179.4(6) . . . . ?
N4 N3 C11 C12 -1.6(8) . . . . ?
N15 N16 C59 C58 -2.0(8) . . . . ?
N15 N16 C59 C60 179.7(6) . . . . ?
N15 C57 C56 N14 13.9(10) . . . . ?
N15 C57 C56 C55 -162.7(7) . . . . ?
N15 C57 C58 C59 -0.1(8) . . . . ?
N3 Fe0A N2 C6 -178.3(6) . . . . ?
N3 Fe0A N2 C10 -10.0(5) . . . . ?
N3 N4 C13 C14 179.1(6) . . . . ?
N3 N4 C13 C12 0.2(8) . . . . ?
N3 C11 C10 N2 -0.9(9) . . . . ?
N3 C11 C10 C9 175.6(7) . . . . ?
N3 C11 C12 C13 1.7(8) . . . . ?
N22 N21 C80 C79 178.1(6) . . . . ?
N22 N21 C80 C81 -0.5(8) . . . . ?
N11 C41 C42 N12 -6.3(10) . . . . ?
N11 C41 C42 C43 169.7(7) . . . . ?
N11 C41 C40 C39 0.2(12) . . . . ?
N11 C37 C38 C39 0.7(12) . . . . ?
N5 C18 C19 N6 -10.4(10) . . . . ?
N5 C18 C19 C20 170.0(7) . . . . ?
N5 C18 C17 C16 -2.3(12) . . . . ?
N5 C14 C13 N4 31.3(10) . . . . ?
N5 C14 C13 C12 -150.1(8) . . . . ?
N5 C14 C15 C16 -1.9(12) . . . . ?
N16 Fe0B N20 C79 -103.8(6) . . . . ?
N16 Fe0B N20 C75 86.8(6) . . . . ?
N16 N15 C57 C56 179.9(6) . . . . ?
N16 N15 C57 C58 -1.0(8) . . . . ?
N16 C59 C58 C57 1.3(8) . . . . ?
N16 C59 C60 N17 9.0(9) . . . . ?
N16 C59 C60 C61 -170.6(7) . . . . ?
N10 N9 C34 C33 179.0(6) . . . . ?
N10 N9 C34 C35 -0.8(8) . . . . ?
N10 C36 C37 N11 17.1(10) . . . . ?
N10 C36 C37 C38 -160.9(7) . . . . ?
N18 Fe0B N20 C79 77.4(6) . . . . ?
N18 Fe0B N20 C75 -92.0(6) . . . . ?
N18 C69 C68 C67 1.2(13) . . . . ?
N18 C65 C66 C67 1.3(12) . . . . ?
N9 Fe0A N2 C6 87.6(6) . . . . ?
N9 Fe0A N2 C10 -104.1(5) . . . . ?
N9 N10 C36 C35 -0.4(8) . . . . ?
N9 N10 C36 C37 179.1(6) . . . . ?
N9 C34 C33 N8 9.2(9) . . . . ?
N9 C34 C33 C32 -171.1(7) . . . . ?
N9 C34 C35 C36 0.6(9) . . . . ?
N17 C60 C61 C62 0.1(11) . . . . ?
N17 C64 C63 C62 0.0(12) . . . . ?
N17 C64 C65 N18 1.5(9) . . . . ?
N17 C64 C65 C66 -179.3(7) . . . . ?
N19 Fe0B N20 C79 171.7(6) . . . . ?
N19 Fe0B N20 C75 2.4(6) . . . . ?
N19 C74 C75 N20 10.3(9) . . . . ?
N19 C74 C75 C76 -165.8(8) . . . . ?
N19 C74 C73 C72 1.3(12) . . . . ?
N19 C70 C71 C72 -1.6(13) . . . . ?
N21 Fe0B N20 C79 -9.9(5) . . . . ?
N21 Fe0B N20 C75 -179.3(6) . . . . ?
N21 N22 C82 C83 -179.1(6) . . . . ?
N21 N22 C82 C81 -0.3(8) . . . . ?
N21 C80 C79 N20 0.0(9) . . . . ?
N21 C80 C79 C78 176.2(8) . . . . ?
N21 C80 C81 C82 0.3(8) . . . . ?
N23 C83 C82 N22 31.4(10) . . . . ?
N23 C83 C82 C81 -147.1(8) . . . . ?
N23 C83 C84 C85 -0.2(12) . . . . ?
N23 C87 C88 N24 3.7(11) . . . . ?
N23 C87 C88 C89 -179.9(9) . . . . ?
N23 C87 C86 C85 -1.7(13) . . . . ?
N20 C79 C78 C77 -1.0(12) . . . . ?
N20 C75 C76 C77 -0.4(12) . . . . ?
N12 C42 C43 C44 1.4(13) . . . . ?
N12 C46 C45 C44 -1.3(16) . . . . ?
N13 C51 C52 N14 -13.6(10) . . . . ?
N13 C51 C52 C53 164.5(8) . . . . ?
N13 C51 C50 C49 -0.5(13) . . . . ?
N13 C47 C48 C49 0.4(14) . . . . ?
C11 C10 C9 C8 -176.4(7) . . . . ?
C11 C12 C13 N4 -1.1(8) . . . . ?
C11 C12 C13 C14 -179.9(7) . . . . ?
C6 N2 C10 C11 177.0(6) . . . . ?
C6 N2 C10 C9 0.3(11) . . . . ?
C6 C5 C4 C3 -178.8(8) . . . . ?
C6 C7 C8 C9 1.7(12) . . . . ?
C10 N2 C6 C5 -174.7(6) . . . . ?
C10 N2 C6 C7 0.8(11) . . . . ?
C10 C11 C12 C13 -179.6(8) . . . . ?
C10 C9 C8 C7 -0.7(12) . . . . ?
C29 N8 C33 C34 178.9(6) . . . . ?
C29 N8 C33 C32 -0.9(11) . . . . ?
C29 C28 C27 C26 -179.0(7) . . . . ?
C29 C30 C31 C32 0.0(12) . . . . ?
N6 C19 C20 C21 -1.1(12) . . . . ?
C18 N5 C14 C13 -177.4(6) . . . . ?
C18 N5 C14 C15 1.7(11) . . . . ?
C18 C19 C20 C21 178.5(7) . . . . ?
C18 C17 C16 C15 2.0(13) . . . . ?
C28 N7 C24 C25 2.8(11) . . . . ?
C28 C29 C30 C31 175.9(7) . . . . ?
C28 C27 C26 C25 1.8(12) . . . . ?
C34 C33 C32 C31 -179.4(8) . . . . ?
C34 C35 C36 N10 -0.1(9) . . . . ?
C34 C35 C36 C37 -179.6(8) . . . . ?
C24 N7 C28 C29 176.8(6) . . . . ?
C24 N7 C28 C27 -2.6(11) . . . . ?
C24 C25 C26 C27 -1.6(12) . . . . ?
C83 N23 C87 C88 179.0(7) . . . . ?
C83 N23 C87 C86 -1.3(11) . . . . ?
C83 C84 C85 C86 -2.8(13) . . . . ?
C33 N8 C29 C28 -176.0(6) . . . . ?
C33 N8 C29 C30 1.0(11) . . . . ?
C33 C34 C35 C36 -179.2(8) . . . . ?
C33 C32 C31 C30 0.1(12) . . . . ?
C57 N15 N16 Fe0B -160.5(6) . . . . ?
C57 N15 N16 C59 1.8(7) . . . . ?
C57 C56 C55 C54 178.2(7) . . . . ?
C30 C29 C28 N7 -173.8(7) . . . . ?
C30 C29 C28 C27 5.6(13) . . . . ?
C19 N6 C23 C22 0.8(15) . . . . ?
C19 C18 C17 C16 177.9(7) . . . . ?
C19 C20 C21 C22 1.2(13) . . . . ?
C14 N5 C18 C19 -179.8(6) . . . . ?
C14 N5 C18 C17 0.5(11) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C56 N14 C52 C51 179.3(7) . . . . ?
C56 N14 C52 C53 1.0(11) . . . . ?
C56 C57 C58 C59 178.7(8) . . . . ?
C56 C55 C54 C53 0.2(12) . . . . ?
C12 C11 C10 N2 -179.5(8) . . . . ?
C12 C11 C10 C9 -3.1(14) . . . . ?
C13 N4 N3 Fe0A -170.5(6) . . . . ?
C13 N4 N3 C11 0.9(8) . . . . ?
C13 C14 C15 C16 177.1(7) . . . . ?
C41 N11 C37 C36 -178.4(7) . . . . ?
C41 N11 C37 C38 -0.3(11) . . . . ?
C41 C42 C43 C44 -174.2(8) . . . . ?
C41 C40 C39 C38 0.2(13) . . . . ?
C51 N13 C47 C48 -2.4(13) . . . . ?
C51 C52 C53 C54 -177.2(8) . . . . ?
C51 C50 C49 C48 -1.6(14) . . . . ?
C35 C34 C33 N8 -171.0(8) . . . . ?
C35 C34 C33 C32 8.7(14) . . . . ?
C35 C36 C37 N11 -163.5(8) . . . . ?
C35 C36 C37 C38 18.5(14) . . . . ?
C87 N23 C83 C82 -175.5(7) . . . . ?
C87 N23 C83 C84 2.3(12) . . . . ?
C87 C88 C89 C90 -179.4(10) . . . . ?
C59 C60 C61 C62 179.7(7) . . . . ?
C58 C57 C56 N14 -164.9(8) . . . . ?
C58 C57 C56 C55 18.5(13) . . . . ?
C58 C59 C60 N17 -168.9(8) . . . . ?
C58 C59 C60 C61 11.5(14) . . . . ?
C20 C21 C22 C23 -0.4(14) . . . . ?
C5 N1 C1 C2 2.2(11) . . . . ?
C5 C6 C7 C8 172.9(8) . . . . ?
C5 C4 C3 C2 0.8(12) . . . . ?
C21 C22 C23 N6 -0.6(16) . . . . ?
C1 N1 C5 C6 177.3(7) . . . . ?
C1 N1 C5 C4 -3.1(11) . . . . ?
C1 C2 C3 C4 -1.7(13) . . . . ?
C36 N10 N9 Fe0A -161.1(6) . . . . ?
C36 N10 N9 C34 0.7(7) . . . . ?
C36 C37 C38 C39 178.5(8) . . . . ?
C7 C6 C5 N1 -166.7(7) . . . . ?
C7 C6 C5 C4 13.7(13) . . . . ?
C52 N14 C56 C57 -179.1(7) . . . . ?
C52 N14 C56 C55 -2.4(11) . . . . ?
C52 C51 C50 C49 -177.0(8) . . . . ?
C37 N11 C41 C42 178.8(7) . . . . ?
C37 N11 C41 C40 -0.1(11) . . . . ?
C37 C38 C39 C40 -0.6(13) . . . . ?
C60 N17 C64 C63 0.7(11) . . . . ?
C60 N17 C64 C65 -175.7(6) . . . . ?
C60 C59 C58 C57 179.2(8) . . . . ?
C60 C61 C62 C63 0.6(12) . . . . ?
C80 C79 C78 C77 -176.9(8) . . . . ?
C80 C81 C82 N22 0.0(8) . . . . ?
C80 C81 C82 C83 178.6(7) . . . . ?
C15 C14 C13 N4 -147.8(7) . . . . ?
C15 C14 C13 C12 30.8(12) . . . . ?
C55 C54 C53 C52 -1.5(13) . . . . ?
C42 N12 C46 C45 1.5(15) . . . . ?
C42 C41 C40 C39 -178.6(8) . . . . ?
C42 C43 C44 C45 -1.3(13) . . . . ?
N24 C88 C89 C90 -3.1(17) . . . . ?
C64 N17 C60 C59 179.5(6) . . . . ?
C64 N17 C60 C61 -0.8(11) . . . . ?
C64 C63 C62 C61 -0.7(12) . . . . ?
C64 C65 C66 C67 -177.8(8) . . . . ?
C43 C44 C45 C46 1.2(14) . . . . ?
C79 N20 C75 C74 -176.8(7) . . . . ?
C79 N20 C75 C76 -0.3(11) . . . . ?
C79 C80 C81 C82 -177.9(9) . . . . ?
C63 C64 C65 N18 -174.7(8) . . . . ?
C63 C64 C65 C66 4.5(13) . . . . ?
C69 N18 C65 C64 178.1(7) . . . . ?
C69 N18 C65 C66 -1.1(11) . . . . ?
C81 C80 C79 N20 178.1(8) . . . . ?
C81 C80 C79 C78 -5.7(15) . . . . ?
C82 N22 N21 Fe0B -171.4(6) . . . . ?
C82 N22 N21 C80 0.5(8) . . . . ?
C82 C83 C84 C85 177.5(7) . . . . ?
C88 C87 C86 C85 178.0(8) . . . . ?
C88 N24 C92 C91 1.7(16) . . . . ?
C88 C89 C90 C91 2.4(19) . . . . ?
C65 N18 C69 C68 -0.1(11) . . . . ?
C65 C64 C63 C62 175.9(8) . . . . ?
C65 C66 C67 C68 -0.2(13) . . . . ?
C17 C18 C19 N6 169.4(8) . . . . ?
C17 C18 C19 C20 -10.2(12) . . . . ?
C40 C41 C42 N12 172.6(8) . . . . ?
C40 C41 C42 C43 -11.5(13) . . . . ?
C74 N19 C70 C71 3.5(11) . . . . ?
C74 C75 C76 C77 175.4(8) . . . . ?
C74 C73 C72 C71 0.7(13) . . . . ?
C70 N19 C74 C75 177.0(7) . . . . ?
C70 N19 C74 C73 -3.3(11) . . . . ?
C50 C51 C52 N14 163.1(8) . . . . ?
C50 C51 C52 C53 -18.8(13) . . . . ?
C50 C49 C48 C47 1.6(14) . . . . ?
C75 N20 C79 C80 177.6(7) . . . . ?
C75 N20 C79 C78 1.0(11) . . . . ?
C75 C74 C73 C72 -179.1(8) . . . . ?
C84 C83 C82 N22 -146.5(7) . . . . ?
C84 C83 C82 C81 35.0(12) . . . . ?
C84 C85 C86 C87 3.8(14) . . . . ?
C66 C67 C68 C69 -1.0(13) . . . . ?
C47 N13 C51 C52 179.2(7) . . . . ?
C47 N13 C51 C50 2.4(12) . . . . ?
C46 N12 C42 C41 174.5(8) . . . . ?
C46 N12 C42 C43 -1.5(12) . . . . ?
C73 C74 C75 N20 -169.4(8) . . . . ?
C73 C74 C75 C76 14.5(14) . . . . ?
C73 C72 C71 C70 -0.6(13) . . . . ?
C78 C77 C76 C75 0.4(14) . . . . ?
C86 C87 C88 N24 -176.0(8) . . . . ?
C86 C87 C88 C89 0.4(14) . . . . ?
C23 N6 C19 C18 -179.5(8) . . . . ?
C23 N6 C19 C20 0.1(13) . . . . ?
C76 C77 C78 C79 0.2(14) . . . . ?
C92 N24 C88 C87 177.6(9) . . . . ?
C92 N24 C88 C89 1.0(14) . . . . ?
C92 C91 C90 C89 0.2(18) . . . . ?
C90 C91 C92 N24 -2.3(16) . . . . ?
