#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713876.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_7713876
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      5.940
_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 0.803
_diffrn_measured_fraction_theta_max 0.803
_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     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.803
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_number            12766
_diffrn_reflns_point_group_measured_fraction_full 0.803
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        29.090
_diffrn_reflns_theta_max         29.090
_diffrn_reflns_theta_min         5.940
_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         1.040
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         12766
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0933
_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)+(0.1366P)²+10.9583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2397
_refine_ls_wR_factor_ref         0.2504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11380
_reflns_number_total             12766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_200ps
_cod_original_cell_volume        4667.1(18)
_cod_database_code               7713876
_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) 0.41915(6) 0.14872(4) 0.0410(3) Uani 1 1 d . . . . .
Fe0B Fe 0.24690(8) 0.57928(7) 0.37522(4) 0.0450(3) Uani 1 1 d . . . . .
Fe0C Fe 0.09660(7) 0.30331(7) 0.26590(4) 0.0460(3) Uani 1 1 d . . . . .
F2 F 0.1329(3) 0.0478(3) 0.43133(17) 0.0623(11) Uani 1 1 d . . . . .
F4 F 0.1674(3) 0.0248(3) 0.52229(17) 0.0632(11) Uani 1 1 d . . . . .
F9 F 0.7212(4) 0.3000(4) 0.44161(18) 0.0770(14) Uani 1 1 d D . . . .
F1 F 0.2922(4) 0.1113(3) 0.4755(2) 0.0751(13) Uani 1 1 d . . . . .
N8 N 0.3372(4) 0.5338(4) 0.1113(2) 0.0417(12) Uani 1 1 d . . . . .
F3 F 0.1705(4) 0.1749(3) 0.4950(2) 0.0847(15) Uani 1 1 d . . . . .
N7 N 0.4589(4) 0.4369(4) 0.1111(2) 0.0425(12) Uani 1 1 d . . . . .
F11A F 0.6153(4) 0.2692(3) 0.3606(2) 0.0767(13) Uani 1 1 d D . . . .
F15A F 0.5732(5) 0.1761(4) 0.1298(2) 0.0925(17) Uani 1 1 d . . . . .
N1 N 0.2453(4) 0.3224(4) 0.0918(2) 0.0464(13) Uani 1 1 d . . . . .
N2 N 0.3414(4) 0.3035(4) 0.1817(2) 0.0432(12) Uani 1 1 d . . . . .
N14 N 0.1647(4) 0.1919(4) 0.2771(3) 0.0511(14) Uani 1 1 d . . . . .
N4 N 0.4742(4) 0.5619(4) 0.2425(2) 0.0441(12) Uani 1 1 d . . . . .
H4 H 0.467151 0.617067 0.231440 0.053 Uiso 1 1 calc R U . . .
N15 N 0.2227(4) 0.3681(4) 0.3273(2) 0.0441(12) Uani 1 1 d . . . . .
F13A F 0.7288(4) 0.2345(3) 0.1007(3) 0.0878(16) Uani 1 1 d . . . . .
N3 N 0.4240(4) 0.4746(4) 0.2177(2) 0.0425(12) Uani 1 1 d . . . . .
N22 N 0.3574(4) 0.6867(4) 0.2799(2) 0.0468(13) Uani 1 1 d . . . . .
H22 H 0.419377 0.687852 0.291401 0.056 Uiso 1 1 calc R U . . .
N11 N -0.0322(4) 0.3508(4) 0.2533(2) 0.0464(13) Uani 1 1 d . . . . .
N5 N 0.5654(4) 0.7165(4) 0.3244(2) 0.0469(13) Uani 1 1 d . . . . .
N16 N 0.2743(4) 0.4564(4) 0.3536(2) 0.0462(13) Uani 1 1 d . . . . .
F14A F 0.6535(4) 0.0741(4) 0.0986(3) 0.0961(18) Uani 1 1 d . . . . .
N10 N 0.1299(4) 0.3980(4) 0.1995(2) 0.0433(12) Uani 1 1 d . . . . .
N18 N 0.2658(5) 0.7102(4) 0.4113(2) 0.0504(14) Uani 1 1 d . . . . .
N9 N 0.2096(4) 0.4429(4) 0.1723(2) 0.0425(12) Uani 1 1 d . . . . .
F10A F 0.5911(4) 0.3606(4) 0.4336(2) 0.0896(16) Uani 1 1 d D . . . .
N17 N 0.3794(4) 0.6061(4) 0.4131(2) 0.0480(13) Uani 1 1 d . . . . .
N19 N 0.1710(5) 0.5069(4) 0.4323(2) 0.0520(14) Uani 1 1 d . . . . .
N21 N 0.2771(4) 0.6428(4) 0.3056(2) 0.0474(13) Uani 1 1 d . . . . .
F12A F 0.7170(4) 0.4182(4) 0.3835(2) 0.0876(15) Uani 1 1 d D . . . .
N23 N 0.4869(4) 0.7470(4) 0.1969(2) 0.0487(13) Uani 1 1 d . . . . .
N20 N 0.1147(5) 0.5640(4) 0.3419(2) 0.0503(14) Uani 1 1 d . . . . .
N12 N -0.0030(4) 0.2403(4) 0.3321(3) 0.0539(14) Uani 1 1 d . . . . .
N13 N 0.0068(5) 0.1752(4) 0.2040(3) 0.0538(14) Uani 1 1 d . . . . .
N26 N -0.1149(5) 0.5112(5) 0.0396(3) 0.0625(16) Uani 1 1 d . . . . .
C11 C 0.4558(5) 0.4099(5) 0.2476(3) 0.0436(15) Uani 1 1 d . . . . .
C6 C 0.2916(5) 0.2171(5) 0.1543(3) 0.0484(16) Uani 1 1 d . . . . .
C10 C 0.4091(5) 0.3095(5) 0.2271(3) 0.0448(15) Uani 1 1 d . . . . .
C29 C 0.4158(5) 0.5761(4) 0.0831(3) 0.0422(14) Uani 1 1 d . . . . .
N6 N 0.4940(5) 0.8713(4) 0.3237(3) 0.0603(16) Uani 1 1 d . . . . .
C18 C 0.6241(6) 0.7989(5) 0.3532(3) 0.0489(16) Uani 1 1 d . . . . .
C28 C 0.4885(5) 0.5207(5) 0.0841(3) 0.0443(15) Uani 1 1 d . . . . .
C34 C 0.1834(5) 0.5132(4) 0.1429(3) 0.0439(15) Uani 1 1 d . . . . .
C24 C 0.5189(5) 0.3790(5) 0.1116(3) 0.0466(15) Uani 1 1 d . . . . .
H24 H 0.498014 0.318846 0.128482 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4297(5) 0.2272(5) 0.2463(3) 0.0482(16) Uani 1 1 d . . . . .
H9 H 0.477434 0.231527 0.277779 0.058 Uiso 1 1 calc R U . . .
C83 C 0.4091(5) 0.7806(5) 0.1995(3) 0.0453(15) Uani 1 1 d . . . . .
C33 C 0.2602(5) 0.5717(5) 0.1118(3) 0.0434(14) Uani 1 1 d . . . . .
C57 C 0.2780(5) 0.3071(5) 0.3424(3) 0.0480(16) Uani 1 1 d . . . . .
C30 C 0.4195(5) 0.6586(5) 0.0552(3) 0.0474(15) Uani 1 1 d . . . . .
H30 H 0.475064 0.688294 0.035585 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5802(5) 0.8813(5) 0.3564(3) 0.0493(16) Uani 1 1 d . . . . .
C14 C 0.6025(5) 0.6425(5) 0.3210(3) 0.0458(15) Uani 1 1 d . . . . .
C56 C 0.2378(6) 0.2069(5) 0.3194(3) 0.0509(17) Uani 1 1 d . . . . .
C12 C 0.5289(5) 0.4580(5) 0.2915(3) 0.0447(15) Uani 1 1 d . . . . .
H12 H 0.564287 0.430156 0.318283 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2604(5) 0.6543(5) 0.0844(3) 0.0456(15) Uani 1 1 d . . . . .
H32 H 0.205834 0.680333 0.085176 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5376(5) 0.5540(5) 0.2869(3) 0.0460(15) Uani 1 1 d . . . . .
C27 C 0.5772(5) 0.5494(5) 0.0608(3) 0.0496(16) Uani 1 1 d . . . . .
H27 H 0.595934 0.608884 0.043064 0.059 Uiso 1 1 calc R U . . .
C96 C -0.1017(6) 0.4370(6) 0.0374(3) 0.0547(17) Uani 1 1 d . . . . .
C41 C -0.1137(5) 0.3097(5) 0.2793(3) 0.0499(16) Uani 1 1 d . . . . .
C51 C 0.0395(6) 0.0965(5) 0.2070(3) 0.0562(18) Uani 1 1 d . . . . .
C31 C 0.3397(6) 0.6978(5) 0.0564(3) 0.0494(16) Uani 1 1 d . . . . .
H31 H 0.341022 0.754712 0.037567 0.059 Uiso 1 1 calc R U . . .
C35 C 0.0876(5) 0.5127(5) 0.1509(3) 0.0452(15) Uani 1 1 d . . . . .
H35 H 0.051376 0.553499 0.135398 0.054 Uiso 1 1 calc R U . . .
C87 C 0.5638(6) 0.7960(5) 0.1683(3) 0.0488(16) Uani 1 1 d . . . . .
C59 C 0.3608(5) 0.4476(5) 0.3824(3) 0.0476(16) Uani 1 1 d . . . . .
C58 C 0.3641(5) 0.3533(5) 0.3768(3) 0.0475(16) Uani 1 1 d . . . . .
H58 H 0.414140 0.327053 0.392928 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6260(6) 0.9640(5) 0.3914(3) 0.0532(17) Uani 1 1 d . . . . .
H20 H 0.686153 0.969456 0.414918 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2300(5) 0.2282(5) 0.1040(3) 0.0466(15) Uani 1 1 d . . . . .
C21 C 0.5829(6) 1.0381(5) 0.3914(3) 0.0522(17) Uani 1 1 d . . . . .
H21 H 0.614267 1.095614 0.414392 0.063 Uiso 1 1 calc R U . . .
C1 C 0.1943(5) 0.3398(5) 0.0453(3) 0.0515(17) Uani 1 1 d . . . . .
H1 H 0.205404 0.405144 0.035806 0.062 Uiso 1 1 calc R U . . .
C36 C 0.0561(5) 0.4413(5) 0.1858(3) 0.0454(15) Uani 1 1 d . . . . .
C7 C 0.3085(6) 0.1324(5) 0.1727(3) 0.0513(17) Uani 1 1 d . . . . .
H7 H 0.272404 0.071257 0.154190 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1197(6) 0.1021(5) 0.2523(3) 0.0526(17) Uani 1 1 d . . . . .
C37 C -0.0395(5) 0.4043(5) 0.2099(3) 0.0481(16) Uani 1 1 d . . . . .
C25 C 0.6075(5) 0.4028(5) 0.0892(3) 0.0496(16) Uani 1 1 d . . . . .
H25 H 0.647454 0.360236 0.090861 0.059 Uiso 1 1 calc R U . . .
C60 C 0.4255(5) 0.5357(5) 0.4131(3) 0.0485(16) Uani 1 1 d . . . . .
F16A F 0.5942(5) 0.1623(5) 0.0406(3) 0.113(2) Uani 1 1 d . . . . .
C80 C 0.1978(5) 0.6574(5) 0.2750(3) 0.0489(16) Uani 1 1 d . . . . .
C61 C 0.5224(6) 0.5531(6) 0.4401(3) 0.0548(18) Uani 1 1 d . . . . .
H61 H 0.554364 0.503820 0.440497 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6966(6) 0.6446(5) 0.3462(3) 0.0550(17) Uani 1 1 d . . . . .
H15 H 0.719196 0.589260 0.343722 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3784(6) 0.1388(5) 0.2181(3) 0.0537(17) Uani 1 1 d . . . . .
H8 H 0.391506 0.081523 0.230247 0.064 Uiso 1 1 calc R U . . .
C55 C 0.2686(6) 0.1298(5) 0.3408(3) 0.0551(18) Uani 1 1 d . . . . .
H55 H 0.319432 0.140372 0.371334 0.066 Uiso 1 1 calc R U . . .
C42 C -0.0958(5) 0.2513(5) 0.3258(3) 0.0505(16) Uani 1 1 d . . . . .
N24 N 0.6431(5) 0.6740(5) 0.1914(3) 0.0678(18) Uani 1 1 d . . . . .
C54 C 0.2219(6) 0.0378(5) 0.3155(3) 0.061(2) Uani 1 1 d . . . . .
H54 H 0.240878 -0.015808 0.329042 0.073 Uiso 1 1 calc R U . . .
C64 C 0.4270(6) 0.6930(5) 0.4399(3) 0.0526(17) Uani 1 1 d . . . . .
C43 C -0.1654(6) 0.2153(5) 0.3630(3) 0.0527(17) Uani 1 1 d . . . . .
H43 H -0.230946 0.222245 0.357246 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1256(6) 0.2657(5) 0.0102(3) 0.0563(18) Uani 1 1 d . . . . .
H2 H 0.092166 0.280460 -0.022852 0.068 Uiso 1 1 calc R U . . .
C38 C -0.1302(5) 0.4184(5) 0.1895(3) 0.0527(17) Uani 1 1 d . . . . .
H38 H -0.134076 0.455819 0.158310 0.063 Uiso 1 1 calc R U . . .
C79 C 0.1026(6) 0.6121(5) 0.2955(3) 0.0525(17) Uani 1 1 d . . . . .
C63 C 0.5230(6) 0.7144(6) 0.4671(3) 0.0568(18) Uani 1 1 d . . . . .
H63 H 0.555314 0.776073 0.485903 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6394(5) 0.4908(5) 0.0635(3) 0.0513(16) Uani 1 1 d . . . . .
H26 H 0.701808 0.509699 0.048360 0.062 Uiso 1 1 calc R U . . .
C69 C 0.1988(6) 0.7605(5) 0.4089(3) 0.0537(17) Uani 1 1 d . . . . .
H69 H 0.133013 0.730884 0.390249 0.064 Uiso 1 1 calc R U . . .
C81 C 0.2293(6) 0.7121(5) 0.2294(3) 0.0502(16) Uani 1 1 d . . . . .
H81 H 0.188756 0.732611 0.201598 0.060 Uiso 1 1 calc R U . . .
C62 C 0.5716(6) 0.6442(6) 0.4666(3) 0.0573(18) Uani 1 1 d . . . . .
H62 H 0.638515 0.658215 0.484265 0.069 Uiso 1 1 calc R U . . .
C82 C 0.3318(5) 0.7290(5) 0.2342(3) 0.0464(15) Uani 1 1 d . . . . .
C53 C 0.1487(6) 0.0234(5) 0.2713(3) 0.0595(19) Uani 1 1 d . . . . .
H53 H 0.118095 -0.039659 0.253772 0.071 Uiso 1 1 calc R U . . .
C4 C 0.1604(5) 0.1510(5) 0.0714(3) 0.0527(17) Uani 1 1 d . . . . .
H4A H 0.149897 0.086009 0.081390 0.063 Uiso 1 1 calc R U . . .
C88 C 0.6498(6) 0.7572(5) 0.1668(3) 0.0522(17) Uani 1 1 d . . . . .
N25 N 0.3655(6) 0.2180(6) -0.0010(4) 0.082(2) Uani 1 1 d . . . . .
C65 C 0.3604(6) 0.7550(5) 0.4380(3) 0.0526(17) Uani 1 1 d . . . . .
C17 C 0.7207(6) 0.8081(5) 0.3782(3) 0.0540(17) Uani 1 1 d . . . . .
H17 H 0.761399 0.867511 0.397051 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1074(6) 0.1708(5) 0.0245(3) 0.0576(18) Uani 1 1 d . . . . .
H3 H 0.058836 0.119481 0.002271 0.069 Uiso 1 1 calc R U . . .
C44 C -0.1383(6) 0.1694(5) 0.4081(3) 0.0550(17) Uani 1 1 d . . . . .
H44 H -0.184499 0.146076 0.434255 0.066 Uiso 1 1 calc R U . . .
C40 C -0.2069(6) 0.3220(6) 0.2609(3) 0.0582(18) Uani 1 1 d . . . . .
H40 H -0.264428 0.293165 0.279210 0.070 Uiso 1 1 calc R U . . .
C74 C 0.0670(6) 0.4775(5) 0.4191(3) 0.0564(18) Uani 1 1 d . . . . .
C70 C 0.2070(6) 0.4758(5) 0.4791(3) 0.0547(17) Uani 1 1 d . . . . .
H70 H 0.277759 0.498617 0.489776 0.066 Uiso 1 1 calc R U . . .
C50 C 0.0028(6) 0.0181(5) 0.1674(3) 0.0583(19) Uani 1 1 d . . . . .
H50 H 0.027622 -0.036052 0.169998 0.070 Uiso 1 1 calc R U . . .
C75 C 0.0357(6) 0.5188(5) 0.3688(3) 0.0556(18) Uani 1 1 d . . . . .
C16 C 0.7564(6) 0.7288(5) 0.3749(3) 0.0561(18) Uani 1 1 d . . . . .
H16 H 0.821440 0.732703 0.392403 0.067 Uiso 1 1 calc R U . . .
C39 C -0.2142(6) 0.3768(6) 0.2155(3) 0.0569(18) Uani 1 1 d . . . . .
H39 H -0.276995 0.385593 0.202566 0.068 Uiso 1 1 calc R U . . .
C84 C 0.3990(6) 0.8616(5) 0.1731(3) 0.0577(18) Uani 1 1 d . . . . .
H84 H 0.341915 0.883175 0.175734 0.069 Uiso 1 1 calc R U . . .
C49 C -0.0693(6) 0.0198(5) 0.1247(4) 0.064(2) Uani 1 1 d . . . . .
H49 H -0.094135 -0.032574 0.097391 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4952(6) 1.0283(6) 0.3583(4) 0.064(2) Uani 1 1 d . . . . .
H22A H 0.464215 1.078260 0.358217 0.077 Uiso 1 1 calc R U . . .
C66 C 0.3881(7) 0.8486(5) 0.4611(3) 0.062(2) Uani 1 1 d . . . . .
H66 H 0.454714 0.878323 0.478643 0.075 Uiso 1 1 calc R U . . .
C95 C -0.0833(7) 0.3442(6) 0.0361(4) 0.068(2) Uani 1 1 d . . . . .
H95A H -0.072470 0.327235 -0.001563 0.102 Uiso 1 1 calc R U . . .
H95B H -0.141730 0.294370 0.047194 0.102 Uiso 1 1 calc R U . . .
H95C H -0.023326 0.347904 0.061676 0.102 Uiso 1 1 calc R U . . .
C47 C -0.0643(6) 0.1748(5) 0.1633(3) 0.0584(18) Uani 1 1 d . . . . .
H47 H -0.088903 0.229173 0.162149 0.070 Uiso 1 1 calc R U . . .
C48 C -0.1054(6) 0.0998(6) 0.1221(4) 0.064(2) Uani 1 1 d . . . . .
H48 H -0.155690 0.103186 0.093576 0.076 Uiso 1 1 calc R U . . .
C46 C 0.0205(6) 0.1950(6) 0.3761(3) 0.066(2) Uani 1 1 d . . . . .
H46 H 0.086025 0.187837 0.380954 0.079 Uiso 1 1 calc R U . . .
C85 C 0.4756(6) 0.9098(5) 0.1427(3) 0.0569(18) Uani 1 1 d . . . . .
H85 H 0.471101 0.963988 0.122669 0.068 Uiso 1 1 calc R U . . .
C67 C 0.3185(7) 0.8991(6) 0.4586(3) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.336554 0.963566 0.474448 0.076 Uiso 1 1 calc R U . . .
C94 C 0.3643(7) 0.1426(7) 0.0106(4) 0.068(2) Uani 1 1 d . . . . .
C73 C 0.0030(7) 0.4138(6) 0.4511(4) 0.069(2) Uani 1 1 d . . . . .
H73 H -0.067931 0.392998 0.440893 0.083 Uiso 1 1 calc R U . . .
C77 C -0.0742(6) 0.5715(6) 0.3029(4) 0.067(2) Uani 1 1 d . . . . .
H77 H -0.139327 0.574480 0.289505 0.080 Uiso 1 1 calc R U . . .
C78 C 0.0071(6) 0.6170(6) 0.2755(3) 0.0609(19) Uani 1 1 d . . . . .
H78 H -0.001557 0.651153 0.243492 0.073 Uiso 1 1 calc R U . . .
C68 C 0.2228(7) 0.8545(6) 0.4328(4) 0.067(2) Uani 1 1 d . . . . .
H68 H 0.173414 0.887377 0.431265 0.080 Uiso 1 1 calc R U . . .
C86 C 0.5577(6) 0.8778(6) 0.1421(3) 0.0608(19) Uani 1 1 d . . . . .
H86 H 0.612189 0.912761 0.123120 0.073 Uiso 1 1 calc R U . . .
C23 C 0.4525(7) 0.9437(6) 0.3249(4) 0.070(2) Uani 1 1 d . . . . .
H23 H 0.391255 0.936536 0.301934 0.085 Uiso 1 1 calc R U . . .
C72 C 0.0441(8) 0.3816(6) 0.4978(4) 0.072(2) Uani 1 1 d . . . . .
H72 H 0.001532 0.337992 0.520027 0.086 Uiso 1 1 calc R U . . .
C45 C -0.0443(6) 0.1576(6) 0.4152(4) 0.064(2) Uani 1 1 d . . . . .
H45 H -0.024391 0.125084 0.445610 0.077 Uiso 1 1 calc R U . . .
C91 C 0.8029(6) 0.6764(6) 0.1645(3) 0.063(2) Uani 1 1 d . . . . .
H91 H 0.855604 0.647729 0.164828 0.076 Uiso 1 1 calc R U . . .
C76 C -0.0623(6) 0.5213(6) 0.3498(4) 0.065(2) Uani 1 1 d . . . . .
H76 H -0.118467 0.489590 0.368504 0.078 Uiso 1 1 calc R U . . .
C71 C 0.1483(7) 0.4130(6) 0.5126(3) 0.066(2) Uani 1 1 d . . . . .
H71 H 0.177756 0.391677 0.544810 0.079 Uiso 1 1 calc R U . . .
B3 B 0.6593(6) 0.3351(5) 0.4060(3) 0.053(2) Uani 1 1 d D . . . .
C92 C 0.7187(7) 0.6349(6) 0.1895(4) 0.070(2) Uani 1 1 d . . . . .
H92 H 0.713097 0.575413 0.206524 0.084 Uiso 1 1 calc R U . . .
B1 B 0.1897(8) 0.0905(6) 0.4814(4) 0.058(2) Uani 1 1 d . . . . .
C89 C 0.7331(7) 0.8006(6) 0.1397(4) 0.078(3) Uani 1 1 d . . . . .
H89 H 0.737052 0.858727 0.121477 0.094 Uiso 1 1 calc R U . . .
C90 C 0.8088(7) 0.7604(7) 0.1389(5) 0.083(3) Uani 1 1 d . . . . .
H90 H 0.865961 0.790810 0.120643 0.099 Uiso 1 1 calc R U . . .
C93 C 0.3628(8) 0.0467(7) 0.0261(5) 0.091(3) Uani 1 1 d . . . . .
H93A H 0.371459 0.009364 -0.006166 0.136 Uiso 1 1 calc R U . . .
H93B H 0.298081 0.013786 0.039415 0.136 Uiso 1 1 calc R U . . .
H93C H 0.417761 0.051903 0.055558 0.136 Uiso 1 1 calc R U . . .
B4 B 0.6405(8) 0.1617(7) 0.0950(5) 0.070(3) Uani 1 1 d . . . . .
N28A N 0.0086(11) 0.8031(10) 0.3475(8) 0.187(5) Uani 1 1 d D U . . .
C100 C -0.0217(13) 0.8675(10) 0.3472(9) 0.156(5) Uani 1 1 d D U . . .
C99A C -0.0522(12) 0.9542(10) 0.3516(8) 0.144(5) Uani 1 1 d D U . . .
H99A H -0.081670 0.956023 0.386247 0.216 Uiso 1 1 calc R U . . .
H99B H -0.102339 0.953512 0.320184 0.216 Uiso 1 1 calc R U . . .
H99C H 0.006779 1.011665 0.351165 0.216 Uiso 1 1 calc R U . . .
N27B N 0.7930(12) 0.9986(14) 0.2508(6) 0.185(7) Uani 1 1 d D U . . .
C98B C 0.7278(12) 1.0307(12) 0.2475(6) 0.142(6) Uani 1 1 d D U . . .
C97B C 0.6434(12) 1.0704(11) 0.2427(7) 0.148(5) Uani 1 1 d D U . . .
H97A H 0.650263 1.114558 0.212464 0.222 Uiso 1 1 calc R U . . .
H97B H 0.643255 1.106073 0.277495 0.222 Uiso 1 1 calc R U . . .
H97C H 0.579887 1.017309 0.234881 0.222 Uiso 1 1 calc R U . . .
F5 F 0.1681(4) 0.8933(4) 0.1526(2) 0.0870(16) Uani 1 1 d . . . . .
F6 F 0.0553(5) 0.8914(4) 0.0790(2) 0.0947(18) Uani 1 1 d . . . . .
F8 F 0.0714(4) 0.7505(4) 0.1080(3) 0.0889(16) Uani 1 1 d . . . . .
F7 F 0.1958(5) 0.8471(4) 0.0678(3) 0.0933(17) Uani 1 1 d . . . . .
B2 B 0.1216(8) 0.8457(6) 0.1021(4) 0.062(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 80.1(2) . . ?
N8 Fe0A N1 98.4(2) . . ?
N8 Fe0A N3 101.1(2) . . ?
N8 Fe0A N9 79.8(2) . . ?
N7 Fe0A N9 160.0(2) . . ?
N1 Fe0A N7 94.7(2) . . ?
N1 Fe0A N9 87.7(2) . . ?
N2 Fe0A N8 174.5(2) . . ?
N2 Fe0A N7 94.5(2) . . ?
N2 Fe0A N1 80.8(2) . . ?
N2 Fe0A N3 79.7(2) . . ?
N2 Fe0A N9 105.5(2) . . ?
N3 Fe0A N7 87.7(2) . . ?
N3 Fe0A N1 160.4(2) . . ?
N3 Fe0A N9 96.6(2) . . ?
N18 Fe0B N16 160.4(3) . . ?
N17 Fe0B N16 80.8(2) . . ?
N17 Fe0B N18 79.6(2) . . ?
N17 Fe0B N19 98.2(2) . . ?
N17 Fe0B N21 100.9(2) . . ?
N19 Fe0B N16 86.9(2) . . ?
N19 Fe0B N18 95.0(2) . . ?
N19 Fe0B N21 160.9(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 174.1(2) . . ?
N20 Fe0B N19 81.1(3) . . ?
N20 Fe0B N21 79.9(2) . . ?
N14 Fe0C N15 76.9(2) . . ?
N14 Fe0C N10 120.6(2) . . ?
N14 Fe0C N12 88.6(2) . . ?
N14 Fe0C N13 72.9(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 77.2(2) . . ?
N11 Fe0C N12 72.9(2) . . ?
N11 Fe0C N13 85.4(2) . . ?
N10 Fe0C N15 102.0(2) . . ?
N10 Fe0C N12 149.8(2) . . ?
N10 Fe0C N13 90.9(2) . . ?
N12 Fe0C N13 90.8(2) . . ?
C29 N8 Fe0A 119.5(4) . . ?
C33 N8 Fe0A 120.6(4) . . ?
C33 N8 C29 119.9(5) . . ?
C28 N7 Fe0A 114.9(4) . . ?
C24 N7 Fe0A 128.1(4) . . ?
C24 N7 C28 117.0(6) . . ?
C5 N1 Fe0A 114.7(5) . . ?
C1 N1 Fe0A 127.4(5) . . ?
C1 N1 C5 117.7(6) . . ?
C6 N2 Fe0A 118.8(4) . . ?
C6 N2 C10 120.8(5) . . ?
C10 N2 Fe0A 119.4(4) . . ?
C56 N14 Fe0C 116.3(5) . . ?
C56 N14 C52 121.0(6) . . ?
C52 N14 Fe0C 120.6(5) . . ?
N3 N4 H4 124.5 . . ?
N3 N4 C13 110.9(5) . . ?
C13 N4 H4 124.5 . . ?
N16 N15 Fe0C 140.0(4) . . ?
N16 N15 C57 106.0(5) . . ?
C57 N15 Fe0C 113.6(4) . . ?
N4 N3 Fe0A 138.7(4) . . ?
N4 N3 C11 105.8(5) . . ?
C11 N3 Fe0A 114.9(4) . . ?
N21 N22 H22 124.0 . . ?
N21 N22 C82 111.9(6) . . ?
C82 N22 H22 124.0 . . ?
C41 N11 Fe0C 120.2(4) . . ?
C37 N11 Fe0C 117.6(4) . . ?
C37 N11 C41 120.3(6) . . ?
C14 N5 C18 117.8(6) . . ?
N15 N16 Fe0B 138.0(4) . . ?
N15 N16 C59 107.5(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 127.4(5) . . ?
C69 N18 C65 117.6(6) . . ?
C65 N18 Fe0B 114.8(5) . . ?
N10 N9 Fe0A 139.2(4) . . ?
N10 N9 C34 106.8(5) . . ?
C34 N9 Fe0A 112.1(4) . . ?
C60 N17 Fe0B 119.1(5) . . ?
C64 N17 Fe0B 120.8(5) . . ?
C64 N17 C60 120.1(6) . . ?
C74 N19 Fe0B 114.4(5) . . ?
C70 N19 Fe0B 128.3(5) . . ?
C70 N19 C74 117.0(6) . . ?
N22 N21 Fe0B 138.9(5) . . ?
N22 N21 C80 105.4(5) . . ?
C80 N21 Fe0B 115.3(5) . . ?
C83 N23 C87 118.9(6) . . ?
C79 N20 Fe0B 118.6(5) . . ?
C75 N20 Fe0B 119.3(5) . . ?
C75 N20 C79 121.2(6) . . ?
C42 N12 Fe0C 115.3(5) . . ?
C46 N12 Fe0C 127.2(5) . . ?
C46 N12 C42 117.5(6) . . ?
C51 N13 Fe0C 114.4(5) . . ?
C47 N13 Fe0C 127.2(5) . . ?
C47 N13 C51 118.0(6) . . ?
N3 C11 C10 114.2(6) . . ?
N3 C11 C12 110.4(6) . . ?
C12 C11 C10 135.4(6) . . ?
N2 C6 C5 111.8(6) . . ?
N2 C6 C7 120.1(6) . . ?
C7 C6 C5 127.9(7) . . ?
N2 C10 C11 110.6(5) . . ?
N2 C10 C9 121.2(6) . . ?
C9 C10 C11 128.2(6) . . ?
N8 C29 C28 112.1(5) . . ?
N8 C29 C30 120.9(6) . . ?
C30 C29 C28 126.9(6) . . ?
C19 N6 C23 118.5(7) . . ?
N5 C18 C19 116.6(6) . . ?
N5 C18 C17 122.3(6) . . ?
C17 C18 C19 121.1(6) . . ?
N7 C28 C29 113.0(6) . . ?
N7 C28 C27 122.7(6) . . ?
C27 C28 C29 124.3(6) . . ?
N9 C34 C33 115.5(6) . . ?
C35 C34 N9 110.5(6) . . ?
C35 C34 C33 134.0(6) . . ?
N7 C24 H24 118.4 . . ?
N7 C24 C25 123.2(6) . . ?
C25 C24 H24 118.4 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.8(7) . . ?
C8 C9 H9 121.1 . . ?
N23 C83 C82 116.6(6) . . ?
N23 C83 C84 123.8(7) . . ?
C84 C83 C82 119.6(6) . . ?
N8 C33 C34 110.3(5) . . ?
N8 C33 C32 121.4(6) . . ?
C32 C33 C34 128.3(6) . . ?
N15 C57 C56 116.5(6) . . ?
C58 C57 N15 112.4(6) . . ?
C58 C57 C56 131.1(6) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
N6 C19 C18 116.5(6) . . ?
N6 C19 C20 121.3(6) . . ?
C20 C19 C18 122.2(6) . . ?
N5 C14 C13 116.5(6) . . ?
N5 C14 C15 123.6(6) . . ?
C15 C14 C13 119.9(6) . . ?
N14 C56 C57 114.8(6) . . ?
N14 C56 C55 121.3(7) . . ?
C55 C56 C57 123.8(7) . . ?
C11 C12 H12 127.8 . . ?
C13 C12 C11 104.4(6) . . ?
C13 C12 H12 127.8 . . ?
C33 C32 H32 120.5 . . ?
C31 C32 C33 119.0(6) . . ?
C31 C32 H32 120.5 . . ?
N4 C13 C14 120.5(6) . . ?
N4 C13 C12 108.4(6) . . ?
C12 C13 C14 131.0(6) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.3(7) . . ?
C26 C27 H27 120.3 . . ?
N26 C96 C95 178.4(9) . . ?
N11 C41 C42 114.8(6) . . ?
N11 C41 C40 120.2(6) . . ?
C40 C41 C42 125.0(7) . . ?
N13 C51 C52 115.4(6) . . ?
N13 C51 C50 121.5(7) . . ?
C50 C51 C52 123.0(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 127.6 . . ?
C36 C35 C34 104.7(6) . . ?
C36 C35 H35 127.6 . . ?
N23 C87 C88 117.4(6) . . ?
N23 C87 C86 119.2(7) . . ?
C86 C87 C88 123.3(6) . . ?
N16 C59 C58 110.8(6) . . ?
N16 C59 C60 115.0(6) . . ?
C58 C59 C60 134.1(6) . . ?
C57 C58 C59 103.3(6) . . ?
C57 C58 H58 128.4 . . ?
C59 C58 H58 128.4 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(7) . . ?
C21 C20 H20 120.4 . . ?
N1 C5 C6 113.4(6) . . ?
N1 C5 C4 122.2(6) . . ?
C4 C5 C6 124.4(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(7) . . ?
C22 C21 H21 120.1 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(6) . . ?
C2 C1 H1 118.6 . . ?
N10 C36 C37 117.7(6) . . ?
C35 C36 N10 110.8(6) . . ?
C35 C36 C37 131.5(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(7) . . ?
C8 C7 H7 120.5 . . ?
N14 C52 C51 114.8(6) . . ?
N14 C52 C53 119.9(7) . . ?
C53 C52 C51 125.2(7) . . ?
N11 C37 C36 112.8(6) . . ?
N11 C37 C38 122.1(7) . . ?
C38 C37 C36 125.1(6) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
N17 C60 C59 111.1(6) . . ?
N17 C60 C61 120.6(7) . . ?
C61 C60 C59 128.3(7) . . ?
N21 C80 C79 113.5(6) . . ?
N21 C80 C81 110.7(6) . . ?
C81 C80 C79 135.8(7) . . ?
C60 C61 H61 120.7 . . ?
C60 C61 C62 118.6(7) . . ?
C62 C61 H61 120.7 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(7) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.4 . . ?
C56 C55 H55 121.2 . . ?
C54 C55 C56 117.5(7) . . ?
C54 C55 H55 121.2 . . ?
N12 C42 C41 114.7(6) . . ?
N12 C42 C43 121.7(7) . . ?
C43 C42 C41 123.5(6) . . ?
C88 N24 C92 118.7(7) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(7) . . ?
C53 C54 H54 119.6 . . ?
N17 C64 C63 121.8(7) . . ?
N17 C64 C65 110.8(6) . . ?
C63 C64 C65 127.3(7) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(7) . . ?
C44 C43 H43 120.4 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(7) . . ?
C3 C2 H2 120.6 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.4(7) . . ?
C39 C38 H38 120.8 . . ?
N20 C79 C80 111.4(6) . . ?
N20 C79 C78 120.2(7) . . ?
C78 C79 C80 128.3(7) . . ?
C64 C63 H63 120.6 . . ?
C64 C63 C62 118.8(7) . . ?
C62 C63 H63 120.6 . . ?
C27 C26 C25 118.2(7) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N18 C69 H69 118.9 . . ?
N18 C69 C68 122.3(8) . . ?
C68 C69 H69 118.9 . . ?
C80 C81 H81 127.8 . . ?
C82 C81 C80 104.5(6) . . ?
C82 C81 H81 127.8 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.1(7) . . ?
C63 C62 H62 120.0 . . ?
N22 C82 C83 120.7(6) . . ?
N22 C82 C81 107.6(6) . . ?
C81 C82 C83 131.7(6) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.4(7) . . ?
C54 C53 H53 120.3 . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4A 120.5 . . ?
N24 C88 C87 117.0(6) . . ?
N24 C88 C89 119.8(7) . . ?
C89 C88 C87 123.1(7) . . ?
N18 C65 C64 113.5(6) . . ?
N18 C65 C66 122.0(7) . . ?
C66 C65 C64 124.5(7) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.6(7) . . ?
C16 C17 H17 120.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(7) . . ?
C45 C44 H44 120.1 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.2(7) . . ?
C39 C40 H40 120.4 . . ?
N19 C74 C75 112.6(6) . . ?
N19 C74 C73 121.7(8) . . ?
C73 C74 C75 125.7(8) . . ?
N19 C70 H70 117.8 . . ?
N19 C70 C71 124.3(8) . . ?
C71 C70 H70 117.8 . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.8(7) . . ?
C49 C50 H50 120.1 . . ?
N20 C75 C74 111.8(7) . . ?
N20 C75 C76 120.4(7) . . ?
C76 C75 C74 127.6(7) . . ?
C15 C16 C17 119.3(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C38 C39 C40 119.8(7) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C83 C84 H84 121.3 . . ?
C85 C84 C83 117.3(7) . . ?
C85 C84 H84 121.3 . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 119.0(7) . . ?
C48 C49 H49 120.5 . . ?
C21 C22 H22A 120.8 . . ?
C21 C22 C23 118.4(7) . . ?
C23 C22 H22A 120.8 . . ?
C65 C66 H66 120.2 . . ?
C65 C66 C67 119.7(8) . . ?
C67 C66 H66 120.2 . . ?
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 117.8 . . ?
N13 C47 C48 124.4(7) . . ?
C48 C47 H47 117.8 . . ?
C49 C48 C47 117.2(8) . . ?
C49 C48 H48 121.4 . . ?
C47 C48 H48 121.4 . . ?
N12 C46 H46 117.8 . . ?
N12 C46 C45 124.4(7) . . ?
C45 C46 H46 117.8 . . ?
C84 C85 H85 120.6 . . ?
C86 C85 C84 118.8(7) . . ?
C86 C85 H85 120.6 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.0(7) . . ?
C68 C67 H67 120.5 . . ?
N25 C94 C93 179.4(11) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 C74 118.9(9) . . ?
C72 C73 H73 120.6 . . ?
C78 C77 H77 119.5 . . ?
C78 C77 C76 120.9(8) . . ?
C76 C77 H77 119.5 . . ?
C79 C78 H78 120.5 . . ?
C77 C78 C79 119.1(8) . . ?
C77 C78 H78 120.5 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.4(8) . . ?
C67 C68 H68 120.3 . . ?
C87 C86 H86 119.1 . . ?
C85 C86 C87 121.8(7) . . ?
C85 C86 H86 119.1 . . ?
N6 C23 C22 122.8(8) . . ?
N6 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C73 C72 H72 119.9 . . ?
C73 C72 C71 120.1(8) . . ?
C71 C72 H72 119.9 . . ?
C44 C45 C46 117.3(7) . . ?
C44 C45 H45 121.3 . . ?
C46 C45 H45 121.3 . . ?
C92 C91 H91 121.1 . . ?
C90 C91 H91 121.1 . . ?
C90 C91 C92 117.8(8) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 C75 118.1(8) . . ?
C77 C76 H76 120.9 . . ?
C70 C71 C72 117.9(8) . . ?
C70 C71 H71 121.0 . . ?
C72 C71 H71 121.0 . . ?
F9 B3 F11A 111.0(5) . . ?
F9 B3 F12A 109.3(6) . . ?
F10A B3 F9 110.5(6) . . ?
F10A B3 F11A 113.4(6) . . ?
F10A B3 F12A 107.4(6) . . ?
F12A B3 F11A 105.0(6) . . ?
N24 C92 C91 123.3(8) . . ?
N24 C92 H92 118.3 . . ?
C91 C92 H92 118.3 . . ?
F4 B1 F2 109.0(7) . . ?
F4 B1 F1 108.0(6) . . ?
F1 B1 F2 108.9(7) . . ?
F3 B1 F2 110.1(7) . . ?
F3 B1 F4 111.6(7) . . ?
F3 B1 F1 109.1(7) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 C88 120.3(8) . . ?
C90 C89 H89 119.8 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 C91 120.0(8) . . ?
C89 C90 H90 120.0 . . ?
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 105.6(8) . . ?
F13A B4 F15A 112.8(9) . . ?
F13A B4 F16A 106.9(8) . . ?
F14A B4 F15A 112.8(7) . . ?
F14A B4 F13A 112.5(8) . . ?
F14A B4 F16A 105.6(9) . . ?
N28A C100 C99A 174(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 108.6(8) . . ?
F6 B2 F5 109.3(7) . . ?
F6 B2 F7 111.0(8) . . ?
F8 B2 F5 111.5(8) . . ?
F8 B2 F6 109.8(8) . . ?
F8 B2 F7 106.7(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 1.906(5) . ?
Fe0A N7 2.003(5) . ?
Fe0A N1 1.979(6) . ?
Fe0A N2 1.900(5) . ?
Fe0A N3 1.979(6) . ?
Fe0A N9 2.018(5) . ?
Fe0B N16 1.999(5) . ?
Fe0B N18 1.998(6) . ?
Fe0B N17 1.907(6) . ?
Fe0B N19 1.965(6) . ?
Fe0B N21 1.972(6) . ?
Fe0B N20 1.888(6) . ?
Fe0C N14 2.119(5) . ?
Fe0C N15 2.146(6) . ?
Fe0C N11 2.116(5) . ?
Fe0C N10 2.142(5) . ?
Fe0C N12 2.267(6) . ?
Fe0C N13 2.310(6) . ?
F2 B1 1.401(10) . ?
F4 B1 1.387(10) . ?
F9 B3 1.377(8) . ?
F1 B1 1.399(11) . ?
N8 C29 1.352(8) . ?
N8 C33 1.351(8) . ?
F3 B1 1.368(10) . ?
N7 C28 1.368(8) . ?
N7 C24 1.354(8) . ?
F11A B3 1.399(8) . ?
F15A B4 1.385(11) . ?
N1 C5 1.361(8) . ?
N1 C1 1.346(9) . ?
N2 C6 1.352(9) . ?
N2 C10 1.361(9) . ?
N14 C56 1.337(10) . ?
N14 C52 1.355(9) . ?
N4 H4 0.8800 . ?
N4 N3 1.337(7) . ?
N4 C13 1.355(9) . ?
N15 N16 1.366(8) . ?
N15 C57 1.376(8) . ?
F13A B4 1.352(11) . ?
N3 C11 1.353(8) . ?
N22 H22 0.8800 . ?
N22 N21 1.338(8) . ?
N22 C82 1.351(8) . ?
N11 C41 1.346(9) . ?
N11 C37 1.340(9) . ?
N5 C18 1.353(9) . ?
N5 C14 1.330(8) . ?
N16 C59 1.377(9) . ?
F14A B4 1.338(10) . ?
N10 N9 1.357(7) . ?
N10 C36 1.380(8) . ?
N18 C69 1.349(9) . ?
N18 C65 1.371(10) . ?
N9 C34 1.376(8) . ?
F10A B3 1.353(8) . ?
N17 C60 1.362(9) . ?
N17 C64 1.345(9) . ?
N19 C74 1.388(10) . ?
N19 C70 1.340(9) . ?
N21 C80 1.346(9) . ?
F12A B3 1.392(8) . ?
N23 C83 1.329(9) . ?
N23 C87 1.365(9) . ?
N20 C79 1.365(9) . ?
N20 C75 1.348(9) . ?
N12 C42 1.351(9) . ?
N12 C46 1.333(9) . ?
N13 C51 1.352(9) . ?
N13 C47 1.328(10) . ?
N26 C96 1.145(9) . ?
C11 C10 1.452(9) . ?
C11 C12 1.405(9) . ?
C6 C5 1.465(10) . ?
C6 C7 1.393(9) . ?
C10 C9 1.390(9) . ?
C29 C28 1.474(9) . ?
C29 C30 1.380(9) . ?
N6 C19 1.344(9) . ?
N6 C23 1.346(10) . ?
C18 C19 1.503(9) . ?
C18 C17 1.391(10) . ?
C28 C27 1.372(10) . ?
C34 C33 1.448(9) . ?
C34 C35 1.375(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.386(10) . ?
C83 C82 1.474(10) . ?
C83 C84 1.389(9) . ?
C33 C32 1.384(9) . ?
C57 C56 1.459(10) . ?
C57 C58 1.370(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(10) . ?
C19 C20 1.391(10) . ?
C14 C13 1.496(10) . ?
C14 C15 1.387(10) . ?
C56 C55 1.407(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.361(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(10) . ?
C96 C95 1.443(11) . ?
C41 C42 1.476(10) . ?
C41 C40 1.400(10) . ?
C51 C52 1.472(11) . ?
C51 C50 1.403(11) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.354(9) . ?
C87 C88 1.478(10) . ?
C87 C86 1.380(10) . ?
C59 C58 1.384(10) . ?
C59 C60 1.454(10) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.381(10) . ?
C5 C4 1.400(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(10) . ?
C36 C37 1.472(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(10) . ?
C52 C53 1.396(10) . ?
C37 C38 1.391(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(10) . ?
C60 C61 1.393(10) . ?
F16A B4 1.415(13) . ?
C80 C79 1.443(10) . ?
C80 C81 1.409(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(11) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.387(11) . ?
C42 C43 1.393(10) . ?
N24 C88 1.341(9) . ?
N24 C92 1.349(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.372(12) . ?
C64 C63 1.377(11) . ?
C64 C65 1.477(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(10) . ?
C79 C78 1.399(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.384(11) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.393(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.374(10) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.380(10) . ?
C88 C89 1.389(11) . ?
N25 C94 1.131(10) . ?
C65 C66 1.377(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(10) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.373(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(10) . ?
C74 C75 1.462(11) . ?
C74 C73 1.393(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(11) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(11) . ?
C75 C76 1.414(11) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.386(11) . ?
C49 H49 0.9500 . ?
C49 C48 1.398(11) . ?
C22 H22A 0.9500 . ?
C22 C23 1.386(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(12) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.400(11) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.390(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.365(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.374(12) . ?
C94 C93 1.443(12) . ?
C73 H73 0.9500 . ?
C73 C72 1.377(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(12) . ?
C77 C76 1.392(12) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.395(13) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.363(12) . ?
C91 C90 1.366(12) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.358(12) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N28A C100 1.135(8) . ?
C100 C99A 1.448(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 1.386(10) . ?
F6 B2 1.380(10) . ?
F8 B2 1.364(11) . ?
F7 B2 1.394(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 2.6(7) . . . . ?
Fe0A N8 C29 C30 179.4(5) . . . . ?
Fe0A N8 C33 C34 -0.3(7) . . . . ?
Fe0A N8 C33 C32 -179.3(5) . . . . ?
Fe0A N7 C28 C29 -6.2(7) . . . . ?
Fe0A N7 C28 C27 173.3(5) . . . . ?
Fe0A N7 C24 C25 -173.2(5) . . . . ?
Fe0A N1 C5 C6 -6.2(7) . . . . ?
Fe0A N1 C5 C4 172.8(5) . . . . ?
Fe0A N1 C1 C2 -173.9(5) . . . . ?
Fe0A N2 C6 C5 -5.9(7) . . . . ?
Fe0A N2 C6 C7 169.3(5) . . . . ?
Fe0A N2 C10 C11 8.8(7) . . . . ?
Fe0A N2 C10 C9 -168.0(5) . . . . ?
Fe0A N3 C11 C10 -6.9(7) . . . . ?
Fe0A N3 C11 C12 172.2(4) . . . . ?
Fe0A N9 C34 C33 -14.4(7) . . . . ?
Fe0A N9 C34 C35 166.8(4) . . . . ?
Fe0B N16 C59 C58 165.2(4) . . . . ?
Fe0B N16 C59 C60 -12.6(7) . . . . ?
Fe0B N18 C69 C68 -175.6(5) . . . . ?
Fe0B N18 C65 C64 -6.0(7) . . . . ?
Fe0B N18 C65 C66 174.6(5) . . . . ?
Fe0B N17 C60 C59 -0.3(7) . . . . ?
Fe0B N17 C60 C61 179.7(5) . . . . ?
Fe0B N17 C64 C63 -179.4(5) . . . . ?
Fe0B N17 C64 C65 4.0(7) . . . . ?
Fe0B N19 C74 C75 -8.3(7) . . . . ?
Fe0B N19 C74 C73 170.6(5) . . . . ?
Fe0B N19 C70 C71 -169.6(5) . . . . ?
Fe0B N21 C80 C79 -7.7(7) . . . . ?
Fe0B N21 C80 C81 173.8(4) . . . . ?
Fe0B N20 C79 C80 8.4(7) . . . . ?
Fe0B N20 C79 C78 -168.4(5) . . . . ?
Fe0B N20 C75 C74 -6.9(8) . . . . ?
Fe0B N20 C75 C76 168.8(5) . . . . ?
Fe0C N14 C56 C57 -15.3(8) . . . . ?
Fe0C N14 C56 C55 161.8(5) . . . . ?
Fe0C N14 C52 C51 16.0(8) . . . . ?
Fe0C N14 C52 C53 -162.3(5) . . . . ?
Fe0C N15 N16 Fe0B 27.7(10) . . . . ?
Fe0C N15 N16 C59 -169.6(5) . . . . ?
Fe0C N15 C57 C56 -6.0(7) . . . . ?
Fe0C N15 C57 C58 173.1(4) . . . . ?
Fe0C N11 C41 C42 15.1(8) . . . . ?
Fe0C N11 C41 C40 -163.5(5) . . . . ?
Fe0C N11 C37 C36 -14.2(7) . . . . ?
Fe0C N11 C37 C38 163.3(5) . . . . ?
Fe0C N10 N9 Fe0A 33.4(10) . . . . ?
Fe0C N10 N9 C34 -164.9(5) . . . . ?
Fe0C N10 C36 C35 169.3(4) . . . . ?
Fe0C N10 C36 C37 -11.0(7) . . . . ?
Fe0C N12 C42 C41 -4.8(8) . . . . ?
Fe0C N12 C42 C43 179.3(5) . . . . ?
Fe0C N12 C46 C45 -179.8(7) . . . . ?
Fe0C N13 C51 C52 5.6(8) . . . . ?
Fe0C N13 C51 C50 -170.9(6) . . . . ?
Fe0C N13 C47 C48 170.0(6) . . . . ?
N8 C29 C28 N7 2.5(8) . . . . ?
N8 C29 C28 C27 -177.0(6) . . . . ?
N8 C29 C30 C31 -0.3(10) . . . . ?
N8 C33 C32 C31 0.2(10) . . . . ?
N7 C28 C27 C26 1.4(10) . . . . ?
N7 C24 C25 C26 -0.7(11) . . . . ?
N1 C5 C4 C3 1.7(10) . . . . ?
N1 C1 C2 C3 1.6(11) . . . . ?
N2 C6 C5 N1 7.7(8) . . . . ?
N2 C6 C5 C4 -171.3(6) . . . . ?
N2 C6 C7 C8 -1.7(10) . . . . ?
N2 C10 C9 C8 -0.6(10) . . . . ?
N14 C56 C55 C54 1.6(10) . . . . ?
N14 C52 C53 C54 0.8(11) . . . . ?
N4 N3 C11 C10 179.8(5) . . . . ?
N4 N3 C11 C12 -1.1(7) . . . . ?
N15 N16 C59 C58 -2.3(7) . . . . ?
N15 N16 C59 C60 179.9(5) . . . . ?
N15 C57 C56 N14 14.1(9) . . . . ?
N15 C57 C56 C55 -162.9(6) . . . . ?
N15 C57 C58 C59 -0.4(8) . . . . ?
N3 N4 C13 C14 179.5(5) . . . . ?
N3 N4 C13 C12 0.1(7) . . . . ?
N3 C11 C10 N2 -0.8(8) . . . . ?
N3 C11 C10 C9 175.8(6) . . . . ?
N3 C11 C12 C13 1.1(7) . . . . ?
N22 N21 C80 C79 178.1(5) . . . . ?
N22 N21 C80 C81 -0.4(7) . . . . ?
N11 C41 C42 N12 -5.9(9) . . . . ?
N11 C41 C42 C43 169.9(7) . . . . ?
N11 C41 C40 C39 0.1(11) . . . . ?
N11 C37 C38 C39 0.9(10) . . . . ?
N5 C18 C19 N6 -10.0(9) . . . . ?
N5 C18 C19 C20 170.1(6) . . . . ?
N5 C18 C17 C16 -2.2(11) . . . . ?
N5 C14 C13 N4 31.2(9) . . . . ?
N5 C14 C13 C12 -149.5(7) . . . . ?
N5 C14 C15 C16 -2.2(11) . . . . ?
N16 Fe0B N20 C79 -103.9(5) . . . . ?
N16 Fe0B N20 C75 86.3(5) . . . . ?
N16 N15 C57 C56 179.9(5) . . . . ?
N16 N15 C57 C58 -1.0(7) . . . . ?
N16 C59 C58 C57 1.6(7) . . . . ?
N16 C59 C60 N17 8.6(8) . . . . ?
N16 C59 C60 C61 -171.3(6) . . . . ?
N10 N9 C34 C33 178.4(5) . . . . ?
N10 N9 C34 C35 -0.4(7) . . . . ?
N10 C36 C37 N11 16.7(9) . . . . ?
N10 C36 C37 C38 -160.7(6) . . . . ?
N18 Fe0B N20 C79 77.4(5) . . . . ?
N18 Fe0B N20 C75 -92.4(5) . . . . ?
N18 C69 C68 C67 1.7(11) . . . . ?
N18 C65 C66 C67 1.4(11) . . . . ?
N9 N10 C36 C35 -0.4(7) . . . . ?
N9 N10 C36 C37 179.3(5) . . . . ?
N9 C34 C33 N8 9.9(8) . . . . ?
N9 C34 C33 C32 -171.2(6) . . . . ?
N9 C34 C35 C36 0.2(8) . . . . ?
N17 C60 C61 C62 -0.8(10) . . . . ?
N17 C64 C63 C62 0.3(10) . . . . ?
N17 C64 C65 N18 1.6(8) . . . . ?
N17 C64 C65 C66 -179.1(6) . . . . ?
N19 Fe0B N20 C79 171.8(5) . . . . ?
N19 Fe0B N20 C75 2.0(5) . . . . ?
N19 C74 C75 N20 9.6(8) . . . . ?
N19 C74 C75 C76 -165.7(7) . . . . ?
N19 C74 C73 C72 1.8(11) . . . . ?
N19 C70 C71 C72 -1.8(11) . . . . ?
N21 Fe0B N20 C79 -9.9(5) . . . . ?
N21 Fe0B N20 C75 -179.7(5) . . . . ?
N21 N22 C82 C83 -179.4(5) . . . . ?
N21 N22 C82 C81 -0.1(7) . . . . ?
N21 C80 C79 N20 -0.1(8) . . . . ?
N21 C80 C79 C78 176.4(7) . . . . ?
N21 C80 C81 C82 0.3(7) . . . . ?
N23 C83 C82 N22 31.8(9) . . . . ?
N23 C83 C82 C81 -147.3(7) . . . . ?
N23 C83 C84 C85 -0.5(11) . . . . ?
N23 C87 C88 N24 3.2(10) . . . . ?
N23 C87 C88 C89 -179.5(8) . . . . ?
N23 C87 C86 C85 -1.7(12) . . . . ?
N20 C79 C78 C77 -0.9(11) . . . . ?
N20 C75 C76 C77 -0.1(11) . . . . ?
N12 C42 C43 C44 1.7(11) . . . . ?
N12 C46 C45 C44 -0.8(14) . . . . ?
N13 C51 C52 N14 -13.6(9) . . . . ?
N13 C51 C52 C53 164.5(7) . . . . ?
N13 C51 C50 C49 -0.9(12) . . . . ?
N13 C47 C48 C49 0.7(13) . . . . ?
C11 C10 C9 C8 -176.8(7) . . . . ?
C11 C12 C13 N4 -0.7(7) . . . . ?
C11 C12 C13 C14 180.0(7) . . . . ?
C6 N2 C10 C11 177.4(6) . . . . ?
C6 N2 C10 C9 0.5(9) . . . . ?
C6 C5 C4 C3 -179.4(7) . . . . ?
C6 C7 C8 C9 1.6(11) . . . . ?
C10 N2 C6 C5 -174.5(6) . . . . ?
C10 N2 C6 C7 0.6(9) . . . . ?
C10 C11 C12 C13 180.0(7) . . . . ?
C10 C9 C8 C7 -0.5(10) . . . . ?
C29 N8 C33 C34 178.2(6) . . . . ?
C29 N8 C33 C32 -0.8(9) . . . . ?
C29 C28 C27 C26 -179.1(6) . . . . ?
C29 C30 C31 C32 -0.3(10) . . . . ?
N6 C19 C20 C21 -1.4(11) . . . . ?
C18 N5 C14 C13 -177.5(6) . . . . ?
C18 N5 C14 C15 1.6(10) . . . . ?
C18 C19 C20 C21 178.5(7) . . . . ?
C18 C17 C16 C15 1.5(11) . . . . ?
C28 N7 C24 C25 3.3(10) . . . . ?
C28 C29 C30 C31 175.9(6) . . . . ?
C28 C27 C26 C25 1.2(10) . . . . ?
C34 C33 C32 C31 -178.6(7) . . . . ?
C34 C35 C36 N10 0.1(8) . . . . ?
C34 C35 C36 C37 -179.5(7) . . . . ?
C24 N7 C28 C29 176.9(6) . . . . ?
C24 N7 C28 C27 -3.6(9) . . . . ?
C24 C25 C26 C27 -1.6(10) . . . . ?
C83 N23 C87 C88 179.3(6) . . . . ?
C83 N23 C87 C86 -1.4(10) . . . . ?
C83 C84 C85 C86 -2.5(11) . . . . ?
C33 N8 C29 C28 -175.9(6) . . . . ?
C33 N8 C29 C30 0.9(9) . . . . ?
C33 C34 C35 C36 -178.4(7) . . . . ?
C33 C32 C31 C30 0.4(10) . . . . ?
C57 N15 N16 Fe0B -160.7(5) . . . . ?
C57 N15 N16 C59 1.9(7) . . . . ?
C57 C56 C55 C54 178.3(7) . . . . ?
C30 C29 C28 N7 -174.0(6) . . . . ?
C30 C29 C28 C27 6.5(11) . . . . ?
C19 N6 C23 C22 0.4(13) . . . . ?
C19 C18 C17 C16 178.5(6) . . . . ?
C19 C20 C21 C22 1.5(11) . . . . ?
C14 N5 C18 C19 -180.0(6) . . . . ?
C14 N5 C18 C17 0.7(10) . . . . ?
C14 C15 C16 C17 0.6(11) . . . . ?
C56 N14 C52 C51 179.1(6) . . . . ?
C56 N14 C52 C53 0.9(10) . . . . ?
C56 C57 C58 C59 178.6(7) . . . . ?
C56 C55 C54 C53 0.1(11) . . . . ?
C12 C11 C10 N2 -179.6(7) . . . . ?
C12 C11 C10 C9 -3.0(12) . . . . ?
C13 N4 N3 Fe0A -170.2(5) . . . . ?
C13 N4 N3 C11 0.6(7) . . . . ?
C13 C14 C15 C16 176.8(6) . . . . ?
C41 N11 C37 C36 -178.5(6) . . . . ?
C41 N11 C37 C38 -1.0(10) . . . . ?
C41 C42 C43 C44 -173.9(7) . . . . ?
C41 C40 C39 C38 -0.2(11) . . . . ?
C51 N13 C47 C48 -2.3(12) . . . . ?
C51 C52 C53 C54 -177.3(7) . . . . ?
C51 C50 C49 C48 -0.7(12) . . . . ?
C35 C34 C33 N8 -171.6(7) . . . . ?
C35 C34 C33 C32 7.3(13) . . . . ?
C35 C36 C37 N11 -163.6(7) . . . . ?
C35 C36 C37 C38 18.9(12) . . . . ?
C87 N23 C83 C82 -175.6(6) . . . . ?
C87 N23 C83 C84 2.4(10) . . . . ?
C87 C88 C89 C90 -178.8(9) . . . . ?
C59 C60 C61 C62 179.1(7) . . . . ?
C58 C57 C56 N14 -164.8(7) . . . . ?
C58 C57 C56 C55 18.2(12) . . . . ?
C58 C59 C60 N17 -168.5(7) . . . . ?
C58 C59 C60 C61 11.5(12) . . . . ?
C20 C21 C22 C23 -0.8(12) . . . . ?
C5 N1 C1 C2 1.4(10) . . . . ?
C5 C6 C7 C8 172.6(7) . . . . ?
C5 C4 C3 C2 1.4(11) . . . . ?
C21 C22 C23 N6 -0.2(14) . . . . ?
C1 N1 C5 C6 177.9(6) . . . . ?
C1 N1 C5 C4 -3.0(9) . . . . ?
C1 C2 C3 C4 -2.9(11) . . . . ?
C36 N10 N9 Fe0A -161.3(5) . . . . ?
C36 N10 N9 C34 0.5(7) . . . . ?
C36 C37 C38 C39 178.1(7) . . . . ?
C7 C6 C5 N1 -167.0(6) . . . . ?
C7 C6 C5 C4 14.0(11) . . . . ?
C52 N14 C56 C57 -179.1(6) . . . . ?
C52 N14 C56 C55 -2.1(10) . . . . ?
C52 C51 C50 C49 -177.1(7) . . . . ?
C37 N11 C41 C42 178.9(6) . . . . ?
C37 N11 C41 C40 0.4(10) . . . . ?
C37 C38 C39 C40 -0.3(11) . . . . ?
C60 N17 C64 C63 0.9(10) . . . . ?
C60 N17 C64 C65 -175.7(6) . . . . ?
C60 C59 C58 C57 178.9(7) . . . . ?
C60 C61 C62 C63 1.9(10) . . . . ?
C80 C79 C78 C77 -177.0(7) . . . . ?
C80 C81 C82 N22 -0.1(7) . . . . ?
C80 C81 C82 C83 179.1(6) . . . . ?
C15 C14 C13 N4 -147.9(6) . . . . ?
C15 C14 C13 C12 31.4(11) . . . . ?
C55 C54 C53 C52 -1.3(11) . . . . ?
C42 N12 C46 C45 0.8(13) . . . . ?
C42 C41 C40 C39 -178.2(7) . . . . ?
C42 C43 C44 C45 -1.7(11) . . . . ?
N24 C88 C89 C90 -1.6(14) . . . . ?
C64 N17 C60 C59 179.5(6) . . . . ?
C64 N17 C60 C61 -0.6(9) . . . . ?
C64 C63 C62 C61 -1.7(10) . . . . ?
C64 C65 C66 C67 -177.8(7) . . . . ?
C43 C44 C45 C46 1.2(12) . . . . ?
C79 N20 C75 C74 -176.4(6) . . . . ?
C79 N20 C75 C76 -0.7(10) . . . . ?
C79 C80 C81 C82 -177.7(7) . . . . ?
C63 C64 C65 N18 -174.7(7) . . . . ?
C63 C64 C65 C66 4.6(12) . . . . ?
C69 N18 C65 C64 178.3(6) . . . . ?
C69 N18 C65 C66 -1.0(10) . . . . ?
C81 C80 C79 N20 177.9(7) . . . . ?
C81 C80 C79 C78 -5.6(13) . . . . ?
C82 N22 N21 Fe0B -171.7(5) . . . . ?
C82 N22 N21 C80 0.3(7) . . . . ?
C82 C83 C84 C85 177.5(7) . . . . ?
C88 C87 C86 C85 177.7(7) . . . . ?
C88 N24 C92 C91 0.9(14) . . . . ?
C88 C89 C90 C91 0.7(16) . . . . ?
C65 N18 C69 C68 -0.6(10) . . . . ?
C65 C64 C63 C62 176.3(7) . . . . ?
C65 C66 C67 C68 -0.2(11) . . . . ?
C17 C18 C19 N6 169.3(7) . . . . ?
C17 C18 C19 C20 -10.5(10) . . . . ?
C40 C41 C42 N12 172.5(7) . . . . ?
C40 C41 C42 C43 -11.6(12) . . . . ?
C74 N19 C70 C71 3.8(10) . . . . ?
C74 C75 C76 C77 174.8(7) . . . . ?
C74 C73 C72 C71 0.3(12) . . . . ?
C70 N19 C74 C75 177.4(6) . . . . ?
C70 N19 C74 C73 -3.7(10) . . . . ?
C50 C51 C52 N14 162.8(7) . . . . ?
C50 C51 C52 C53 -19.0(12) . . . . ?
C50 C49 C48 C47 0.8(12) . . . . ?
C75 N20 C79 C80 178.0(6) . . . . ?
C75 N20 C79 C78 1.2(10) . . . . ?
C75 C74 C73 C72 -179.5(7) . . . . ?
C84 C83 C82 N22 -146.4(7) . . . . ?
C84 C83 C82 C81 34.6(11) . . . . ?
C84 C85 C86 C87 3.6(12) . . . . ?
C66 C67 C68 C69 -1.3(12) . . . . ?
C47 N13 C51 C52 178.8(7) . . . . ?
C47 N13 C51 C50 2.4(11) . . . . ?
C46 N12 C42 C41 174.7(7) . . . . ?
C46 N12 C42 C43 -1.3(11) . . . . ?
C73 C74 C75 N20 -169.2(7) . . . . ?
C73 C74 C75 C76 15.5(12) . . . . ?
C73 C72 C71 C70 -0.3(12) . . . . ?
C78 C77 C76 C75 0.4(12) . . . . ?
C86 C87 C88 N24 -176.1(7) . . . . ?
C86 C87 C88 C89 1.2(12) . . . . ?
C23 N6 C19 C18 -179.5(7) . . . . ?
C23 N6 C19 C20 0.4(11) . . . . ?
C76 C77 C78 C79 0.0(12) . . . . ?
C92 N24 C88 C87 178.2(7) . . . . ?
C92 N24 C88 C89 0.8(12) . . . . ?
C92 C91 C90 C89 0.9(15) . . . . ?
C90 C91 C92 N24 -1.7(14) . . . . ?
