#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713864.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_7713864
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      0.981
_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 0.807
_diffrn_measured_fraction_theta_max 0.807
_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     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.807
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_number            12833
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        29.090
_diffrn_reflns_theta_max         29.090
_diffrn_reflns_theta_min         0.981
_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         1.566
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         12833
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.1012
_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)+(0.1258P)²+27.3645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2547
_refine_ls_wR_factor_ref         0.2580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12473
_reflns_number_total             12833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_800ps
_cod_original_cell_volume        4667.1(18)
_cod_database_code               7713864
_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 0.33449(8) 0.41914(7) 0.14878(4) 0.0322(3) Uani 1 1 d . . . . .
Fe0B Fe 0.24682(8) 0.57918(8) 0.37524(4) 0.0361(3) Uani 1 1 d . . . . .
Fe0C Fe 0.09665(8) 0.30332(8) 0.26591(5) 0.0369(3) Uani 1 1 d . . . . .
F2 F 0.1328(4) 0.0477(4) 0.43120(19) 0.0532(12) Uani 1 1 d . . . . .
F4 F 0.1675(4) 0.0249(3) 0.52231(19) 0.0535(12) Uani 1 1 d . . . . .
F9 F 0.7215(5) 0.3002(4) 0.4419(2) 0.0680(16) Uani 1 1 d D . . . .
F1 F 0.2922(4) 0.1114(4) 0.4753(2) 0.0657(14) Uani 1 1 d . . . . .
N8 N 0.3371(4) 0.5336(4) 0.1113(2) 0.0332(13) Uani 1 1 d . . . . .
F3 F 0.1703(5) 0.1751(4) 0.4951(3) 0.0770(18) Uani 1 1 d . . . . .
N7 N 0.4590(5) 0.4368(4) 0.1109(2) 0.0348(14) Uani 1 1 d . . . . .
F11A F 0.6152(4) 0.2689(4) 0.3607(2) 0.0686(15) Uani 1 1 d D . . . .
F15A F 0.5736(5) 0.1764(5) 0.1300(3) 0.0842(19) Uani 1 1 d . . . . .
N1 N 0.2455(5) 0.3229(4) 0.0919(3) 0.0385(15) Uani 1 1 d . . . . .
N2 N 0.3412(5) 0.3036(4) 0.1816(2) 0.0338(13) Uani 1 1 d . . . . .
N14 N 0.1649(5) 0.1921(5) 0.2774(3) 0.0420(16) Uani 1 1 d . . . . .
N4 N 0.4741(5) 0.5619(4) 0.2427(2) 0.0338(13) Uani 1 1 d . . . . .
H4 H 0.466663 0.617065 0.231813 0.041 Uiso 1 1 calc R U . . .
N15 N 0.2227(5) 0.3680(4) 0.3272(2) 0.0355(14) Uani 1 1 d . . . . .
F13A F 0.7292(4) 0.2342(4) 0.1009(3) 0.0794(19) Uani 1 1 d . . . . .
N3 N 0.4239(5) 0.4742(4) 0.2177(2) 0.0337(13) Uani 1 1 d . . . . .
N22 N 0.3577(5) 0.6869(4) 0.2799(3) 0.0386(14) Uani 1 1 d . . . . .
H22 H 0.419817 0.688194 0.291407 0.046 Uiso 1 1 calc R U . . .
N11 N -0.0325(5) 0.3511(4) 0.2534(3) 0.0370(14) Uani 1 1 d . . . . .
N5 N 0.5654(5) 0.7161(4) 0.3245(2) 0.0382(14) Uani 1 1 d . . . . .
N16 N 0.2742(5) 0.4567(5) 0.3535(2) 0.0375(14) Uani 1 1 d . . . . .
F14A F 0.6532(5) 0.0739(4) 0.0988(3) 0.084(2) Uani 1 1 d . . . . .
N10 N 0.1302(5) 0.3983(4) 0.1995(2) 0.0340(13) Uani 1 1 d . . . . .
N18 N 0.2654(5) 0.7103(5) 0.4113(3) 0.0425(16) Uani 1 1 d . . . . .
N9 N 0.2093(5) 0.4428(4) 0.1724(2) 0.0348(14) Uani 1 1 d . . . . .
F10A F 0.5909(5) 0.3602(5) 0.4337(2) 0.0807(19) Uani 1 1 d D . . . .
N17 N 0.3792(5) 0.6057(5) 0.4132(3) 0.0394(15) Uani 1 1 d . . . . .
N19 N 0.1714(5) 0.5073(5) 0.4321(3) 0.0423(15) Uani 1 1 d . . . . .
N21 N 0.2769(5) 0.6425(4) 0.3056(3) 0.0396(15) Uani 1 1 d . . . . .
F12A F 0.7171(5) 0.4186(4) 0.3836(3) 0.0780(17) Uani 1 1 d D . . . .
N23 N 0.4873(5) 0.7467(5) 0.1968(3) 0.0390(15) Uani 1 1 d . . . . .
N20 N 0.1147(5) 0.5636(5) 0.3418(3) 0.0411(15) Uani 1 1 d . . . . .
N12 N -0.0029(5) 0.2404(5) 0.3322(3) 0.0459(16) Uani 1 1 d . . . . .
N13 N 0.0070(5) 0.1754(5) 0.2039(3) 0.0450(16) Uani 1 1 d . . . . .
N26 N -0.1147(6) 0.5117(6) 0.0397(3) 0.0548(19) Uani 1 1 d . . . . .
C11 C 0.4563(6) 0.4101(5) 0.2477(3) 0.0341(16) Uani 1 1 d . . . . .
C6 C 0.2915(6) 0.2169(5) 0.1542(3) 0.0401(18) Uani 1 1 d . . . . .
C10 C 0.4096(6) 0.3100(5) 0.2272(3) 0.0365(17) Uani 1 1 d . . . . .
C29 C 0.4160(6) 0.5760(5) 0.0830(3) 0.0349(16) Uani 1 1 d . . . . .
N6 N 0.4942(5) 0.8712(5) 0.3237(3) 0.0517(18) Uani 1 1 d . . . . .
C18 C 0.6239(6) 0.7990(6) 0.3529(3) 0.0409(18) Uani 1 1 d . . . . .
C28 C 0.4881(6) 0.5211(5) 0.0844(3) 0.0365(17) Uani 1 1 d . . . . .
C34 C 0.1832(6) 0.5131(5) 0.1431(3) 0.0348(16) Uani 1 1 d . . . . .
C24 C 0.5182(6) 0.3785(5) 0.1117(3) 0.0377(17) Uani 1 1 d . . . . .
H24 H 0.497017 0.318249 0.128497 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4298(6) 0.2273(5) 0.2464(3) 0.0381(17) Uani 1 1 d . . . . .
H9 H 0.477214 0.231400 0.277928 0.046 Uiso 1 1 calc R U . . .
C83 C 0.4089(6) 0.7805(5) 0.1996(3) 0.0358(16) Uani 1 1 d . . . . .
C33 C 0.2595(6) 0.5713(5) 0.1118(3) 0.0358(16) Uani 1 1 d . . . . .
C57 C 0.2778(6) 0.3067(5) 0.3423(3) 0.0380(17) Uani 1 1 d . . . . .
C30 C 0.4198(6) 0.6584(5) 0.0554(3) 0.0392(17) Uani 1 1 d . . . . .
H30 H 0.475500 0.688314 0.035941 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5804(6) 0.8808(6) 0.3564(3) 0.0399(18) Uani 1 1 d . . . . .
C14 C 0.6019(6) 0.6422(6) 0.3209(3) 0.0365(16) Uani 1 1 d . . . . .
C56 C 0.2380(6) 0.2066(6) 0.3194(3) 0.0421(19) Uani 1 1 d . . . . .
C12 C 0.5291(6) 0.4578(5) 0.2916(3) 0.0363(16) Uani 1 1 d . . . . .
H12 H 0.564468 0.429812 0.318386 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2603(6) 0.6538(5) 0.0843(3) 0.0377(17) Uani 1 1 d . . . . .
H32 H 0.205679 0.679702 0.084861 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5375(6) 0.5540(5) 0.2870(3) 0.0377(17) Uani 1 1 d . . . . .
C27 C 0.5774(6) 0.5495(6) 0.0607(3) 0.0401(18) Uani 1 1 d . . . . .
H27 H 0.595948 0.608583 0.042568 0.048 Uiso 1 1 calc R U . . .
C96 C -0.1022(6) 0.4371(7) 0.0371(3) 0.047(2) Uani 1 1 d . . . . .
C41 C -0.1139(6) 0.3093(6) 0.2794(3) 0.0415(18) Uani 1 1 d . . . . .
C51 C 0.0394(6) 0.0967(6) 0.2067(4) 0.046(2) Uani 1 1 d . . . . .
C31 C 0.3395(6) 0.6978(6) 0.0565(3) 0.0421(18) Uani 1 1 d . . . . .
H31 H 0.340805 0.754890 0.037781 0.051 Uiso 1 1 calc R U . . .
C35 C 0.0877(6) 0.5129(5) 0.1507(3) 0.0384(17) Uani 1 1 d . . . . .
H35 H 0.051478 0.553455 0.134957 0.046 Uiso 1 1 calc R U . . .
C87 C 0.5641(6) 0.7960(6) 0.1681(3) 0.0406(18) Uani 1 1 d . . . . .
C59 C 0.3604(6) 0.4474(6) 0.3824(3) 0.0383(17) Uani 1 1 d . . . . .
C58 C 0.3642(6) 0.3529(6) 0.3769(3) 0.0404(18) Uani 1 1 d . . . . .
H58 H 0.414252 0.326703 0.393007 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6261(6) 0.9639(6) 0.3913(3) 0.0437(19) Uani 1 1 d . . . . .
H20 H 0.686351 0.969577 0.414851 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2299(6) 0.2280(5) 0.1041(3) 0.0375(17) Uani 1 1 d . . . . .
C21 C 0.5830(6) 1.0380(6) 0.3914(3) 0.0442(19) Uani 1 1 d . . . . .
H21 H 0.614226 1.095425 0.414459 0.053 Uiso 1 1 calc R U . . .
C1 C 0.1944(6) 0.3398(6) 0.0449(3) 0.0420(18) Uani 1 1 d . . . . .
H1 H 0.206029 0.404965 0.034989 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0564(6) 0.4415(5) 0.1859(3) 0.0371(17) Uani 1 1 d . . . . .
C7 C 0.3090(6) 0.1328(6) 0.1726(3) 0.0438(19) Uani 1 1 d . . . . .
H7 H 0.273307 0.071613 0.154013 0.053 Uiso 1 1 calc R U . . .
C52 C 0.1192(6) 0.1017(6) 0.2520(4) 0.0440(19) Uani 1 1 d . . . . .
C37 C -0.0396(6) 0.4043(6) 0.2098(3) 0.0394(17) Uani 1 1 d . . . . .
C25 C 0.6076(6) 0.4029(6) 0.0893(3) 0.0416(18) Uani 1 1 d . . . . .
H25 H 0.647741 0.360439 0.091117 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4256(6) 0.5353(6) 0.4133(3) 0.0397(17) Uani 1 1 d . . . . .
F16A F 0.5940(6) 0.1624(6) 0.0408(3) 0.106(2) Uani 1 1 d . . . . .
C80 C 0.1977(6) 0.6573(6) 0.2749(3) 0.0400(18) Uani 1 1 d . . . . .
C61 C 0.5233(6) 0.5529(6) 0.4400(3) 0.0455(19) Uani 1 1 d . . . . .
H61 H 0.555845 0.504160 0.439937 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6965(6) 0.6447(6) 0.3464(3) 0.0463(19) Uani 1 1 d . . . . .
H15 H 0.719228 0.589352 0.343946 0.056 Uiso 1 1 calc R U . . .
C8 C 0.3787(7) 0.1390(6) 0.2181(3) 0.0454(19) Uani 1 1 d . . . . .
H8 H 0.391855 0.081733 0.230257 0.054 Uiso 1 1 calc R U . . .
C55 C 0.2687(7) 0.1299(6) 0.3409(3) 0.0451(19) Uani 1 1 d . . . . .
H55 H 0.319418 0.140471 0.371497 0.054 Uiso 1 1 calc R U . . .
C42 C -0.0957(6) 0.2512(6) 0.3256(3) 0.0417(18) Uani 1 1 d . . . . .
N24 N 0.6431(6) 0.6745(6) 0.1914(3) 0.058(2) Uani 1 1 d . . . . .
C54 C 0.2219(7) 0.0378(6) 0.3156(4) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.240622 -0.015816 0.329262 0.063 Uiso 1 1 calc R U . . .
C64 C 0.4273(6) 0.6932(6) 0.4398(3) 0.0442(19) Uani 1 1 d . . . . .
C43 C -0.1651(6) 0.2153(6) 0.3629(3) 0.0435(19) Uani 1 1 d . . . . .
H43 H -0.230508 0.222613 0.357199 0.052 Uiso 1 1 calc R U . . .
C2 C 0.1257(6) 0.2661(6) 0.0104(4) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.091487 0.281101 -0.022242 0.055 Uiso 1 1 calc R U . . .
C38 C -0.1306(6) 0.4182(6) 0.1895(3) 0.0443(19) Uani 1 1 d . . . . .
H38 H -0.134635 0.455269 0.158175 0.053 Uiso 1 1 calc R U . . .
C79 C 0.1026(6) 0.6120(6) 0.2957(3) 0.0425(18) Uani 1 1 d . . . . .
C63 C 0.5238(7) 0.7146(6) 0.4674(3) 0.048(2) Uani 1 1 d . . . . .
H63 H 0.556162 0.776219 0.486320 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6396(6) 0.4910(6) 0.0637(3) 0.0424(18) Uani 1 1 d . . . . .
H26 H 0.702287 0.509973 0.048753 0.051 Uiso 1 1 calc R U . . .
C69 C 0.1988(7) 0.7605(6) 0.4092(3) 0.0436(19) Uani 1 1 d . . . . .
H69 H 0.132883 0.730439 0.390813 0.052 Uiso 1 1 calc R U . . .
C81 C 0.2297(6) 0.7123(5) 0.2295(3) 0.0408(18) Uani 1 1 d . . . . .
H81 H 0.189336 0.732969 0.201617 0.049 Uiso 1 1 calc R U . . .
C62 C 0.5716(7) 0.6442(7) 0.4666(3) 0.050(2) Uani 1 1 d . . . . .
H62 H 0.638377 0.658132 0.484526 0.060 Uiso 1 1 calc R U . . .
C82 C 0.3318(6) 0.7291(5) 0.2344(3) 0.0377(17) Uani 1 1 d . . . . .
C53 C 0.1487(7) 0.0231(6) 0.2712(4) 0.050(2) Uani 1 1 d . . . . .
H53 H 0.118457 -0.039907 0.253590 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1606(6) 0.1505(6) 0.0717(3) 0.0437(19) Uani 1 1 d . . . . .
H4A H 0.150001 0.085487 0.081757 0.052 Uiso 1 1 calc R U . . .
C88 C 0.6497(6) 0.7574(6) 0.1669(3) 0.0441(19) Uani 1 1 d . . . . .
N25 N 0.3649(7) 0.2178(7) -0.0012(4) 0.073(3) Uani 1 1 d . . . . .
C65 C 0.3603(6) 0.7548(6) 0.4380(3) 0.0428(18) Uani 1 1 d . . . . .
C17 C 0.7212(6) 0.8078(6) 0.3781(3) 0.0433(18) Uani 1 1 d . . . . .
H17 H 0.761994 0.867233 0.396840 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1076(7) 0.1707(6) 0.0242(4) 0.051(2) Uani 1 1 d . . . . .
H3 H 0.059534 0.119564 0.001629 0.061 Uiso 1 1 calc R U . . .
C44 C -0.1385(6) 0.1693(6) 0.4080(3) 0.0450(19) Uani 1 1 d . . . . .
H44 H -0.184858 0.145614 0.434080 0.054 Uiso 1 1 calc R U . . .
C40 C -0.2069(6) 0.3221(6) 0.2609(4) 0.048(2) Uani 1 1 d . . . . .
H40 H -0.264493 0.293339 0.279172 0.058 Uiso 1 1 calc R U . . .
C74 C 0.0663(7) 0.4772(6) 0.4189(4) 0.049(2) Uani 1 1 d . . . . .
C70 C 0.2075(7) 0.4759(6) 0.4791(3) 0.047(2) Uani 1 1 d . . . . .
H70 H 0.278202 0.498558 0.489747 0.057 Uiso 1 1 calc R U . . .
C50 C 0.0028(6) 0.0180(6) 0.1674(4) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.027163 -0.036380 0.170291 0.059 Uiso 1 1 calc R U . . .
C75 C 0.0352(6) 0.5192(6) 0.3687(3) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.7566(7) 0.7295(6) 0.3753(4) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.821551 0.733463 0.392912 0.057 Uiso 1 1 calc R U . . .
C39 C -0.2141(6) 0.3772(6) 0.2155(3) 0.048(2) Uani 1 1 d . . . . .
H39 H -0.276788 0.386391 0.202681 0.058 Uiso 1 1 calc R U . . .
C84 C 0.3986(7) 0.8615(6) 0.1732(4) 0.049(2) Uani 1 1 d . . . . .
H84 H 0.341504 0.883101 0.175902 0.059 Uiso 1 1 calc R U . . .
C49 C -0.0687(7) 0.0199(6) 0.1245(4) 0.055(2) Uani 1 1 d . . . . .
H49 H -0.092871 -0.032258 0.097088 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4952(7) 1.0284(7) 0.3581(4) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.464622 1.078663 0.357732 0.067 Uiso 1 1 calc R U . . .
C66 C 0.3881(8) 0.8482(6) 0.4608(3) 0.053(2) Uani 1 1 d . . . . .
H66 H 0.454910 0.877947 0.478081 0.064 Uiso 1 1 calc R U . . .
C95 C -0.0834(7) 0.3439(7) 0.0360(4) 0.058(2) Uani 1 1 d . . . . .
H95A H -0.071640 0.327177 -0.001536 0.088 Uiso 1 1 calc R U . . .
H95B H -0.142000 0.293910 0.046715 0.088 Uiso 1 1 calc R U . . .
H95C H -0.023802 0.347703 0.061928 0.088 Uiso 1 1 calc R U . . .
C47 C -0.0643(7) 0.1753(6) 0.1631(4) 0.048(2) Uani 1 1 d . . . . .
H47 H -0.088836 0.229654 0.161910 0.058 Uiso 1 1 calc R U . . .
C48 C -0.1053(7) 0.0999(6) 0.1219(4) 0.053(2) Uani 1 1 d . . . . .
H48 H -0.155830 0.102943 0.093455 0.064 Uiso 1 1 calc R U . . .
C46 C 0.0210(7) 0.1954(7) 0.3762(4) 0.057(2) Uani 1 1 d . . . . .
H46 H 0.086739 0.188827 0.381331 0.068 Uiso 1 1 calc R U . . .
C85 C 0.4762(7) 0.9098(6) 0.1426(4) 0.048(2) Uani 1 1 d . . . . .
H85 H 0.471767 0.964008 0.122463 0.057 Uiso 1 1 calc R U . . .
C67 C 0.3185(8) 0.8991(6) 0.4585(4) 0.054(2) Uani 1 1 d . . . . .
H67 H 0.336836 0.963502 0.474476 0.065 Uiso 1 1 calc R U . . .
C94 C 0.3641(8) 0.1430(8) 0.0101(4) 0.059(2) Uani 1 1 d . . . . .
C73 C 0.0030(8) 0.4139(6) 0.4511(4) 0.059(3) Uani 1 1 d . . . . .
H73 H -0.067978 0.392910 0.441003 0.071 Uiso 1 1 calc R U . . .
C77 C -0.0733(7) 0.5718(7) 0.3029(4) 0.058(2) Uani 1 1 d . . . . .
H77 H -0.138591 0.574328 0.289692 0.070 Uiso 1 1 calc R U . . .
C78 C 0.0072(7) 0.6172(7) 0.2754(4) 0.051(2) Uani 1 1 d . . . . .
H78 H -0.001500 0.651329 0.243393 0.062 Uiso 1 1 calc R U . . .
C68 C 0.2219(8) 0.8545(7) 0.4326(4) 0.061(3) Uani 1 1 d . . . . .
H68 H 0.172460 0.887393 0.430862 0.073 Uiso 1 1 calc R U . . .
C86 C 0.5583(7) 0.8777(6) 0.1419(4) 0.052(2) Uani 1 1 d . . . . .
H86 H 0.612804 0.912663 0.122994 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4516(8) 0.9424(6) 0.3247(4) 0.060(2) Uani 1 1 d . . . . .
H23 H 0.389858 0.934436 0.302050 0.072 Uiso 1 1 calc R U . . .
C72 C 0.0445(9) 0.3821(7) 0.4979(4) 0.062(3) Uani 1 1 d . . . . .
H72 H 0.001853 0.338822 0.520308 0.075 Uiso 1 1 calc R U . . .
C45 C -0.0441(7) 0.1577(7) 0.4151(4) 0.056(2) Uani 1 1 d . . . . .
H45 H -0.024276 0.125059 0.445470 0.067 Uiso 1 1 calc R U . . .
C91 C 0.8035(7) 0.6766(7) 0.1647(4) 0.055(2) Uani 1 1 d . . . . .
H91 H 0.856651 0.648466 0.165452 0.066 Uiso 1 1 calc R U . . .
C76 C -0.0607(7) 0.5220(7) 0.3499(4) 0.055(2) Uani 1 1 d . . . . .
H76 H -0.116758 0.490422 0.368709 0.066 Uiso 1 1 calc R U . . .
C71 C 0.1485(8) 0.4129(7) 0.5126(4) 0.057(2) Uani 1 1 d . . . . .
H71 H 0.177843 0.391237 0.544707 0.068 Uiso 1 1 calc R U . . .
B3 B 0.6597(6) 0.3351(6) 0.4060(3) 0.043(2) Uani 1 1 d D . . . .
C92 C 0.7184(8) 0.6345(7) 0.1893(4) 0.063(3) Uani 1 1 d . . . . .
H92 H 0.711855 0.574329 0.205645 0.075 Uiso 1 1 calc R U . . .
B1 B 0.1902(8) 0.0904(7) 0.4814(4) 0.050(2) Uani 1 1 d . . . . .
C89 C 0.7325(8) 0.8008(7) 0.1391(5) 0.069(3) Uani 1 1 d . . . . .
H89 H 0.735631 0.858018 0.120103 0.082 Uiso 1 1 calc R U . . .
C90 C 0.8091(8) 0.7607(8) 0.1392(5) 0.076(3) Uani 1 1 d . . . . .
H90 H 0.866718 0.791484 0.121299 0.091 Uiso 1 1 calc R U . . .
C93 C 0.3626(10) 0.0468(8) 0.0252(5) 0.081(3) Uani 1 1 d . . . . .
H93A H 0.364619 0.007733 -0.007898 0.122 Uiso 1 1 calc R U . . .
H93B H 0.300828 0.016026 0.041908 0.122 Uiso 1 1 calc R U . . .
H93C H 0.421460 0.051378 0.051987 0.122 Uiso 1 1 calc R U . . .
B4 B 0.6409(9) 0.1616(8) 0.0962(5) 0.061(3) Uani 1 1 d . . . . .
N28A N 0.0082(13) 0.8022(12) 0.3487(10) 0.183(6) Uani 1 1 d D U . . .
C100 C -0.0228(15) 0.8659(12) 0.3460(10) 0.151(5) Uani 1 1 d D U . . .
C99A C -0.0529(13) 0.9532(11) 0.3502(9) 0.143(6) Uani 1 1 d D U . . .
H99A H -0.103517 0.952242 0.319062 0.214 Uiso 1 1 calc R U . . .
H99B H 0.006177 1.010434 0.349322 0.214 Uiso 1 1 calc R U . . .
H99C H -0.081530 0.955695 0.385099 0.214 Uiso 1 1 calc R U . . .
N27B N 0.7957(13) 0.9960(16) 0.2523(7) 0.184(8) Uani 1 1 d D U . . .
C98B C 0.7316(14) 1.0297(13) 0.2481(6) 0.139(7) Uani 1 1 d D U . . .
C97B C 0.6479(13) 1.0703(13) 0.2429(7) 0.145(6) Uani 1 1 d D U . . .
H97A H 0.657584 1.117183 0.214110 0.217 Uiso 1 1 calc R U . . .
H97B H 0.645429 1.102943 0.278325 0.217 Uiso 1 1 calc R U . . .
H97C H 0.584447 1.017935 0.232883 0.217 Uiso 1 1 calc R U . . .
F5 F 0.1681(5) 0.8933(4) 0.1525(3) 0.0765(18) Uani 1 1 d . . . . .
F6 F 0.0551(5) 0.8917(5) 0.0789(2) 0.087(2) Uani 1 1 d . . . . .
F8 F 0.0709(5) 0.7501(4) 0.1079(3) 0.0791(18) Uani 1 1 d . . . . .
F7 F 0.1961(5) 0.8474(5) 0.0679(3) 0.0832(19) Uani 1 1 d . . . . .
B2 B 0.1216(9) 0.8456(7) 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 80.0(2) . . ?
N8 Fe0A N1 98.2(3) . . ?
N8 Fe0A N3 101.4(2) . . ?
N8 Fe0A N9 79.9(2) . . ?
N7 Fe0A N9 159.9(2) . . ?
N1 Fe0A N7 94.5(2) . . ?
N1 Fe0A N3 160.4(2) . . ?
N1 Fe0A N9 87.7(2) . . ?
N2 Fe0A N8 174.4(2) . . ?
N2 Fe0A N7 94.6(2) . . ?
N2 Fe0A N1 80.8(3) . . ?
N2 Fe0A N3 79.6(2) . . ?
N2 Fe0A N9 105.5(2) . . ?
N3 Fe0A N7 87.8(2) . . ?
N3 Fe0A N9 96.7(2) . . ?
N16 Fe0B N18 160.6(3) . . ?
N17 Fe0B N16 80.7(3) . . ?
N17 Fe0B N18 79.8(3) . . ?
N17 Fe0B N19 98.1(3) . . ?
N17 Fe0B N21 101.0(3) . . ?
N19 Fe0B N16 87.1(3) . . ?
N19 Fe0B N18 94.9(3) . . ?
N19 Fe0B N21 160.9(3) . . ?
N21 Fe0B N16 96.2(2) . . ?
N21 Fe0B N18 88.3(3) . . ?
N20 Fe0B N16 104.8(3) . . ?
N20 Fe0B N18 94.6(3) . . ?
N20 Fe0B N17 174.4(3) . . ?
N20 Fe0B N19 81.1(3) . . ?
N20 Fe0B N21 79.8(3) . . ?
N14 Fe0C N15 76.7(2) . . ?
N14 Fe0C N11 151.5(3) . . ?
N14 Fe0C N10 120.7(2) . . ?
N14 Fe0C N12 88.6(2) . . ?
N14 Fe0C N13 73.1(3) . . ?
N15 Fe0C N10 101.9(2) . . ?
N15 Fe0C N12 91.3(2) . . ?
N15 Fe0C N13 149.7(2) . . ?
N11 Fe0C N15 124.0(2) . . ?
N11 Fe0C N10 77.3(2) . . ?
N11 Fe0C N12 72.9(2) . . ?
N11 Fe0C N13 85.5(2) . . ?
N10 Fe0C N12 149.9(2) . . ?
N10 Fe0C N13 90.9(2) . . ?
N12 Fe0C N13 91.0(3) . . ?
C29 N8 Fe0A 119.6(5) . . ?
C29 N8 C33 120.1(6) . . ?
C33 N8 Fe0A 120.3(5) . . ?
C28 N7 Fe0A 114.3(5) . . ?
C24 N7 Fe0A 127.5(5) . . ?
C24 N7 C28 118.1(6) . . ?
C5 N1 Fe0A 114.7(5) . . ?
C1 N1 Fe0A 127.9(5) . . ?
C1 N1 C5 117.3(7) . . ?
C6 N2 Fe0A 119.0(5) . . ?
C6 N2 C10 120.9(6) . . ?
C10 N2 Fe0A 119.1(5) . . ?
C56 N14 Fe0C 116.9(5) . . ?
C56 N14 C52 121.0(7) . . ?
C52 N14 Fe0C 120.1(5) . . ?
N3 N4 H4 124.6 . . ?
N3 N4 C13 110.8(6) . . ?
C13 N4 H4 124.6 . . ?
N16 N15 Fe0C 139.8(5) . . ?
N16 N15 C57 106.2(6) . . ?
C57 N15 Fe0C 113.5(5) . . ?
N4 N3 Fe0A 138.5(5) . . ?
N4 N3 C11 105.5(6) . . ?
C11 N3 Fe0A 115.5(5) . . ?
N21 N22 H22 124.2 . . ?
N21 N22 C82 111.6(7) . . ?
C82 N22 H22 124.2 . . ?
C41 N11 Fe0C 119.9(5) . . ?
C37 N11 Fe0C 117.3(5) . . ?
C37 N11 C41 120.7(7) . . ?
C14 N5 C18 118.4(7) . . ?
N15 N16 Fe0B 138.2(5) . . ?
N15 N16 C59 107.1(6) . . ?
C59 N16 Fe0B 112.8(5) . . ?
N9 N10 Fe0C 139.2(5) . . ?
N9 N10 C36 107.1(6) . . ?
C36 N10 Fe0C 112.6(5) . . ?
C69 N18 Fe0B 127.6(6) . . ?
C69 N18 C65 117.7(7) . . ?
C65 N18 Fe0B 114.5(5) . . ?
N10 N9 Fe0A 139.1(5) . . ?
N10 N9 C34 106.9(6) . . ?
C34 N9 Fe0A 112.1(5) . . ?
C60 N17 Fe0B 119.4(5) . . ?
C64 N17 Fe0B 120.6(5) . . ?
C64 N17 C60 119.9(7) . . ?
C74 N19 Fe0B 114.6(5) . . ?
C70 N19 Fe0B 128.3(6) . . ?
C70 N19 C74 116.8(7) . . ?
N22 N21 Fe0B 138.8(5) . . ?
N22 N21 C80 105.3(6) . . ?
C80 N21 Fe0B 115.5(5) . . ?
C83 N23 C87 118.8(6) . . ?
C79 N20 Fe0B 118.6(6) . . ?
C75 N20 Fe0B 119.7(6) . . ?
C75 N20 C79 120.7(7) . . ?
C42 N12 Fe0C 115.2(5) . . ?
C46 N12 Fe0C 127.0(5) . . ?
C46 N12 C42 117.8(7) . . ?
C51 N13 Fe0C 114.5(6) . . ?
C47 N13 Fe0C 127.2(5) . . ?
C47 N13 C51 117.9(7) . . ?
N3 C11 C10 113.9(7) . . ?
N3 C11 C12 111.0(6) . . ?
C12 C11 C10 135.1(7) . . ?
N2 C6 C5 111.7(6) . . ?
N2 C6 C7 119.9(7) . . ?
C7 C6 C5 128.2(7) . . ?
N2 C10 C11 110.8(6) . . ?
N2 C10 C9 120.6(7) . . ?
C9 C10 C11 128.5(7) . . ?
N8 C29 C28 111.8(6) . . ?
N8 C29 C30 120.9(7) . . ?
C30 C29 C28 127.3(7) . . ?
C23 N6 C19 119.5(8) . . ?
N5 C18 C19 117.1(7) . . ?
N5 C18 C17 121.6(7) . . ?
C17 C18 C19 121.3(7) . . ?
N7 C28 C29 113.8(6) . . ?
N7 C28 C27 122.0(7) . . ?
C27 C28 C29 124.2(7) . . ?
N9 C34 C33 115.7(6) . . ?
C35 C34 N9 110.9(6) . . ?
C35 C34 C33 133.4(7) . . ?
N7 C24 H24 118.8 . . ?
N7 C24 C25 122.5(7) . . ?
C25 C24 H24 118.8 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.1(7) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 116.7(6) . . ?
N23 C83 C84 123.9(7) . . ?
C84 C83 C82 119.4(7) . . ?
N8 C33 C34 110.4(6) . . ?
N8 C33 C32 120.7(7) . . ?
C32 C33 C34 128.8(7) . . ?
N15 C57 C56 116.8(7) . . ?
C58 C57 N15 112.4(7) . . ?
C58 C57 C56 130.8(7) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(7) . . ?
C31 C30 H30 120.6 . . ?
N6 C19 C18 116.7(7) . . ?
N6 C19 C20 120.8(7) . . ?
C20 C19 C18 122.5(7) . . ?
N5 C14 C13 117.0(7) . . ?
N5 C14 C15 123.1(7) . . ?
C15 C14 C13 119.9(7) . . ?
N14 C56 C57 114.2(7) . . ?
N14 C56 C55 121.8(8) . . ?
C55 C56 C57 123.8(8) . . ?
C11 C12 H12 128.0 . . ?
C13 C12 C11 104.1(6) . . ?
C13 C12 H12 128.0 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.7(7) . . ?
C31 C32 H32 120.1 . . ?
N4 C13 C14 120.4(6) . . ?
N4 C13 C12 108.5(7) . . ?
C12 C13 C14 131.1(7) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.4(7) . . ?
C26 C27 H27 120.3 . . ?
N26 C96 C95 177.4(10) . . ?
N11 C41 C42 114.9(7) . . ?
N11 C41 C40 119.7(7) . . ?
C40 C41 C42 125.4(7) . . ?
N13 C51 C52 115.4(7) . . ?
N13 C51 C50 121.9(8) . . ?
C50 C51 C52 122.6(7) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 H31 120.1 . . ?
C34 C35 H35 127.9 . . ?
C36 C35 C34 104.3(6) . . ?
C36 C35 H35 127.9 . . ?
N23 C87 C88 117.0(7) . . ?
N23 C87 C86 119.6(7) . . ?
C86 C87 C88 123.4(7) . . ?
N16 C59 C58 111.3(7) . . ?
N16 C59 C60 115.1(7) . . ?
C58 C59 C60 133.6(7) . . ?
C57 C58 C59 103.0(7) . . ?
C57 C58 H58 128.5 . . ?
C59 C58 H58 128.5 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
N1 C5 C6 113.3(7) . . ?
N1 C5 C4 122.6(7) . . ?
C4 C5 C6 124.1(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 123.0(7) . . ?
C2 C1 H1 118.5 . . ?
N10 C36 C37 117.8(6) . . ?
C35 C36 N10 110.8(7) . . ?
C35 C36 C37 131.4(7) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(8) . . ?
C8 C7 H7 120.3 . . ?
N14 C52 C51 114.9(7) . . ?
N14 C52 C53 119.3(8) . . ?
C53 C52 C51 125.8(8) . . ?
N11 C37 C36 112.9(6) . . ?
N11 C37 C38 121.7(7) . . ?
C38 C37 C36 125.4(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 120.8(7) . . ?
C61 C60 C59 128.6(7) . . ?
N21 C80 C79 113.2(7) . . ?
N21 C80 C81 110.5(7) . . ?
C81 C80 C79 136.3(7) . . ?
C60 C61 H61 120.9 . . ?
C62 C61 C60 118.1(8) . . ?
C62 C61 H61 120.9 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(8) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(7) . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.3 . . ?
C54 C55 C56 117.3(8) . . ?
C54 C55 H55 121.3 . . ?
N12 C42 C41 115.1(7) . . ?
N12 C42 C43 121.4(7) . . ?
C43 C42 C41 123.3(7) . . ?
C88 N24 C92 119.1(8) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 C55 121.0(8) . . ?
C53 C54 H54 119.5 . . ?
N17 C64 C63 121.9(8) . . ?
N17 C64 C65 110.6(7) . . ?
C63 C64 C65 127.4(8) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(8) . . ?
C44 C43 H43 120.2 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(8) . . ?
C3 C2 H2 120.3 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(8) . . ?
C39 C38 H38 120.7 . . ?
N20 C79 C80 111.6(7) . . ?
N20 C79 C78 120.6(8) . . ?
C78 C79 C80 127.8(8) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 C64 118.3(8) . . ?
C62 C63 H63 120.9 . . ?
C27 C26 C25 118.2(7) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N18 C69 H69 118.5 . . ?
N18 C69 C68 123.1(9) . . ?
C68 C69 H69 118.5 . . ?
C80 C81 H81 127.7 . . ?
C82 C81 C80 104.5(7) . . ?
C82 C81 H81 127.7 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(8) . . ?
C63 C62 H62 119.5 . . ?
N22 C82 C83 120.5(7) . . ?
N22 C82 C81 108.0(7) . . ?
C81 C82 C83 131.5(7) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(8) . . ?
C54 C53 H53 120.3 . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 H4A 120.7 . . ?
N24 C88 C87 117.3(7) . . ?
N24 C88 C89 120.1(8) . . ?
C89 C88 C87 122.6(8) . . ?
N18 C65 C64 114.0(7) . . ?
N18 C65 C66 121.8(8) . . ?
C66 C65 C64 124.2(8) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.1(8) . . ?
C16 C17 H17 120.4 . . ?
C2 C3 C4 119.2(8) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.5(8) . . ?
C45 C44 H44 120.3 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.5(8) . . ?
C39 C40 H40 120.3 . . ?
N19 C74 C75 112.2(7) . . ?
C73 C74 N19 121.5(9) . . ?
C73 C74 C75 126.3(9) . . ?
N19 C70 H70 117.9 . . ?
N19 C70 C71 124.3(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 111.5(7) . . ?
N20 C75 C76 120.7(8) . . ?
C76 C75 C74 127.7(8) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(8) . . ?
C17 C16 H16 120.4 . . ?
C38 C39 C40 119.8(8) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C83 C84 H84 121.5 . . ?
C83 C84 C85 116.9(8) . . ?
C85 C84 H84 121.5 . . ?
C50 C49 H49 120.4 . . ?
C50 C49 C48 119.1(8) . . ?
C48 C49 H49 120.4 . . ?
C21 C22 H22A 120.9 . . ?
C21 C22 C23 118.2(8) . . ?
C23 C22 H22A 120.9 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.8(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 118.0 . . ?
N13 C47 C48 124.1(8) . . ?
C48 C47 H47 118.0 . . ?
C49 C48 H48 121.4 . . ?
C47 C48 C49 117.3(8) . . ?
C47 C48 H48 121.4 . . ?
N12 C46 H46 118.0 . . ?
N12 C46 C45 124.0(8) . . ?
C45 C46 H46 118.0 . . ?
C84 C85 H85 120.5 . . ?
C86 C85 C84 119.0(8) . . ?
C86 C85 H85 120.5 . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.0(8) . . ?
C68 C67 H67 120.5 . . ?
N25 C94 C93 179.3(12) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 C74 119.1(10) . . ?
C72 C73 H73 120.5 . . ?
C78 C77 H77 119.5 . . ?
C78 C77 C76 121.0(9) . . ?
C76 C77 H77 119.5 . . ?
C79 C78 H78 120.8 . . ?
C77 C78 C79 118.3(8) . . ?
C77 C78 H78 120.8 . . ?
C69 C68 H68 120.8 . . ?
C67 C68 C69 118.5(9) . . ?
C67 C68 H68 120.8 . . ?
C87 C86 H86 119.1 . . ?
C85 C86 C87 121.7(8) . . ?
C85 C86 H86 119.1 . . ?
N6 C23 C22 122.1(9) . . ?
N6 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C73 C72 H72 119.8 . . ?
C73 C72 C71 120.4(9) . . ?
C71 C72 H72 119.8 . . ?
C44 C45 C46 117.6(8) . . ?
C44 C45 H45 121.2 . . ?
C46 C45 H45 121.2 . . ?
C92 C91 H91 121.3 . . ?
C90 C91 H91 121.3 . . ?
C90 C91 C92 117.5(9) . . ?
C75 C76 C77 118.7(9) . . ?
C75 C76 H76 120.6 . . ?
C77 C76 H76 120.6 . . ?
C70 C71 C72 117.9(9) . . ?
C70 C71 H71 121.0 . . ?
C72 C71 H71 121.0 . . ?
F9 B3 F11A 111.3(6) . . ?
F9 B3 F12A 109.6(7) . . ?
F10A B3 F9 110.1(6) . . ?
F10A B3 F11A 112.9(7) . . ?
F10A B3 F12A 107.4(7) . . ?
F12A B3 F11A 105.4(6) . . ?
N24 C92 C91 123.1(9) . . ?
N24 C92 H92 118.5 . . ?
C91 C92 H92 118.5 . . ?
F4 B1 F2 109.0(8) . . ?
F4 B1 F1 108.5(7) . . ?
F1 B1 F2 109.0(8) . . ?
F3 B1 F2 109.7(7) . . ?
F3 B1 F4 111.3(8) . . ?
F3 B1 F1 109.2(8) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 C88 119.6(9) . . ?
C90 C89 H89 120.2 . . ?
C91 C90 C89 120.5(10) . . ?
C91 C90 H90 119.7 . . ?
C89 C90 H90 119.7 . . ?
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 104.9(9) . . ?
F13A B4 F15A 113.7(10) . . ?
F13A B4 F16A 106.0(9) . . ?
F14A B4 F15A 113.7(9) . . ?
F14A B4 F13A 112.9(9) . . ?
F14A B4 F16A 104.6(10) . . ?
N28A C100 C99A 171(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 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 108.3(9) . . ?
F6 B2 F5 109.1(7) . . ?
F6 B2 F7 111.1(9) . . ?
F8 B2 F5 111.6(9) . . ?
F8 B2 F6 109.7(9) . . ?
F8 B2 F7 107.0(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 1.906(6) . ?
Fe0A N7 2.009(6) . ?
Fe0A N1 1.975(7) . ?
Fe0A N2 1.897(6) . ?
Fe0A N3 1.976(6) . ?
Fe0A N9 2.021(6) . ?
Fe0B N16 1.994(6) . ?
Fe0B N18 2.002(6) . ?
Fe0B N17 1.907(7) . ?
Fe0B N19 1.956(7) . ?
Fe0B N21 1.971(6) . ?
Fe0B N20 1.887(7) . ?
Fe0C N14 2.118(6) . ?
Fe0C N15 2.143(6) . ?
Fe0C N11 2.122(6) . ?
Fe0C N10 2.144(6) . ?
Fe0C N12 2.269(7) . ?
Fe0C N13 2.309(7) . ?
F2 B1 1.406(11) . ?
F4 B1 1.386(11) . ?
F9 B3 1.380(8) . ?
F1 B1 1.392(12) . ?
N8 C29 1.356(9) . ?
N8 C33 1.357(9) . ?
F3 B1 1.378(11) . ?
N7 C28 1.366(9) . ?
N7 C24 1.350(9) . ?
F11A B3 1.399(9) . ?
F15A B4 1.373(12) . ?
N1 C5 1.370(10) . ?
N1 C1 1.353(10) . ?
N2 C6 1.355(10) . ?
N2 C10 1.371(10) . ?
N14 C56 1.334(11) . ?
N14 C52 1.368(10) . ?
N4 H4 0.8800 . ?
N4 N3 1.344(8) . ?
N4 C13 1.354(10) . ?
N15 N16 1.371(9) . ?
N15 C57 1.377(9) . ?
F13A B4 1.350(13) . ?
N3 C11 1.349(9) . ?
N22 H22 0.8800 . ?
N22 N21 1.346(9) . ?
N22 C82 1.347(10) . ?
N11 C41 1.349(10) . ?
N11 C37 1.339(10) . ?
N5 C18 1.353(10) . ?
N5 C14 1.323(9) . ?
N16 C59 1.378(10) . ?
F14A B4 1.335(12) . ?
N10 N9 1.348(8) . ?
N10 C36 1.381(9) . ?
N18 C69 1.344(10) . ?
N18 C65 1.371(11) . ?
N9 C34 1.373(9) . ?
F10A B3 1.359(8) . ?
N17 C60 1.364(10) . ?
N17 C64 1.352(10) . ?
N19 C74 1.402(11) . ?
N19 C70 1.346(11) . ?
N21 C80 1.348(10) . ?
F12A B3 1.393(9) . ?
N23 C83 1.337(10) . ?
N23 C87 1.368(10) . ?
N20 C79 1.362(10) . ?
N20 C75 1.348(11) . ?
N12 C42 1.349(10) . ?
N12 C46 1.334(10) . ?
N13 C51 1.350(10) . ?
N13 C47 1.332(11) . ?
N26 C96 1.146(11) . ?
C11 C10 1.447(10) . ?
C11 C12 1.403(11) . ?
C6 C5 1.461(11) . ?
C6 C7 1.389(11) . ?
C10 C9 1.392(10) . ?
C29 C28 1.462(10) . ?
C29 C30 1.375(10) . ?
N6 C19 1.344(11) . ?
N6 C23 1.340(11) . ?
C18 C19 1.491(11) . ?
C18 C17 1.402(11) . ?
C28 C27 1.384(11) . ?
C34 C33 1.446(10) . ?
C34 C35 1.370(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(11) . ?
C83 C82 1.473(11) . ?
C83 C84 1.391(11) . ?
C33 C32 1.382(10) . ?
C57 C56 1.459(11) . ?
C57 C58 1.374(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(11) . ?
C19 C20 1.396(11) . ?
C14 C13 1.488(11) . ?
C14 C15 1.394(11) . ?
C56 C55 1.402(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.358(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(11) . ?
C96 C95 1.452(12) . ?
C41 C42 1.470(11) . ?
C41 C40 1.401(11) . ?
C51 C52 1.469(12) . ?
C51 C50 1.402(12) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.356(11) . ?
C87 C88 1.472(11) . ?
C87 C86 1.377(11) . ?
C59 C58 1.389(11) . ?
C59 C60 1.456(11) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.381(11) . ?
C5 C4 1.400(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(12) . ?
C36 C37 1.475(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(12) . ?
C52 C53 1.399(11) . ?
C37 C38 1.394(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(11) . ?
C60 C61 1.398(11) . ?
F16A B4 1.438(15) . ?
C80 C79 1.445(11) . ?
C80 C81 1.409(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(12) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.388(12) . ?
C42 C43 1.392(11) . ?
N24 C88 1.336(11) . ?
N24 C92 1.353(11) . ?
C54 H54 0.9500 . ?
C54 C53 1.375(13) . ?
C64 C63 1.387(12) . ?
C64 C65 1.477(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.368(12) . ?
C79 C78 1.400(12) . ?
C63 H63 0.9500 . ?
C63 C62 1.380(12) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.391(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.369(11) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.394(12) . ?
C88 C89 1.394(13) . ?
N25 C94 1.122(12) . ?
C65 C66 1.373(12) . ?
C17 H17 0.9500 . ?
C17 C16 1.371(11) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.376(12) . ?
C40 H40 0.9500 . ?
C40 C39 1.392(12) . ?
C74 C75 1.464(13) . ?
C74 C73 1.389(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(12) . ?
C50 H50 0.9500 . ?
C50 C49 1.375(13) . ?
C75 C76 1.387(12) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.400(12) . ?
C49 H49 0.9500 . ?
C49 C48 1.403(12) . ?
C22 H22A 0.9500 . ?
C22 C23 1.402(13) . ?
C66 H66 0.9500 . ?
C66 C67 1.387(13) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.403(12) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.388(12) . ?
C85 H85 0.9500 . ?
C85 C86 1.366(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(14) . ?
C94 C93 1.445(14) . ?
C73 H73 0.9500 . ?
C73 C72 1.380(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.372(13) . ?
C77 C76 1.391(14) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.393(14) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.370(13) . ?
C91 C90 1.366(14) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.367(14) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N28A C100 1.134(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 1.459(9) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
F5 B2 1.386(12) . ?
F6 B2 1.385(11) . ?
F8 B2 1.368(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 2.4(8) . . . . ?
Fe0A N8 C29 C30 179.8(6) . . . . ?
Fe0A N8 C33 C34 0.1(8) . . . . ?
Fe0A N8 C33 C32 -179.5(5) . . . . ?
Fe0A N7 C28 C29 -7.2(8) . . . . ?
Fe0A N7 C28 C27 173.6(6) . . . . ?
Fe0A N7 C24 C25 -172.7(6) . . . . ?
Fe0A N1 C5 C6 -6.5(8) . . . . ?
Fe0A N1 C5 C4 172.8(6) . . . . ?
Fe0A N1 C1 C2 -173.2(6) . . . . ?
Fe0A N2 C6 C5 -6.2(8) . . . . ?
Fe0A N2 C6 C7 169.0(6) . . . . ?
Fe0A N2 C10 C11 8.8(8) . . . . ?
Fe0A N2 C10 C9 -168.2(5) . . . . ?
Fe0A N3 C11 C10 -7.2(8) . . . . ?
Fe0A N3 C11 C12 172.3(5) . . . . ?
Fe0A N9 C34 C33 -13.8(8) . . . . ?
Fe0A N9 C34 C35 166.6(5) . . . . ?
Fe0B N16 C59 C58 165.1(5) . . . . ?
Fe0B N16 C59 C60 -12.9(8) . . . . ?
Fe0B N18 C69 C68 -175.2(6) . . . . ?
Fe0B N18 C65 C64 -5.9(8) . . . . ?
Fe0B N18 C65 C66 174.3(6) . . . . ?
Fe0B N17 C60 C59 -0.1(8) . . . . ?
Fe0B N17 C60 C61 179.0(6) . . . . ?
Fe0B N17 C64 C63 -179.6(6) . . . . ?
Fe0B N17 C64 C65 4.6(9) . . . . ?
Fe0B N19 C74 C75 -8.8(8) . . . . ?
Fe0B N19 C74 C73 170.7(6) . . . . ?
Fe0B N19 C70 C71 -169.5(6) . . . . ?
Fe0B N21 C80 C79 -7.8(8) . . . . ?
Fe0B N21 C80 C81 173.5(5) . . . . ?
Fe0B N20 C79 C80 9.0(8) . . . . ?
Fe0B N20 C79 C78 -168.2(6) . . . . ?
Fe0B N20 C75 C74 -7.9(9) . . . . ?
Fe0B N20 C75 C76 168.5(6) . . . . ?
Fe0C N14 C56 C57 -15.0(8) . . . . ?
Fe0C N14 C56 C55 161.5(6) . . . . ?
Fe0C N14 C52 C51 15.9(9) . . . . ?
Fe0C N14 C52 C53 -162.6(6) . . . . ?
Fe0C N15 N16 Fe0B 27.9(11) . . . . ?
Fe0C N15 N16 C59 -170.0(6) . . . . ?
Fe0C N15 C57 C56 -5.8(8) . . . . ?
Fe0C N15 C57 C58 173.2(5) . . . . ?
Fe0C N11 C41 C42 15.4(9) . . . . ?
Fe0C N11 C41 C40 -163.6(6) . . . . ?
Fe0C N11 C37 C36 -14.7(8) . . . . ?
Fe0C N11 C37 C38 163.2(6) . . . . ?
Fe0C N10 N9 Fe0A 33.0(11) . . . . ?
Fe0C N10 N9 C34 -164.9(6) . . . . ?
Fe0C N10 C36 C35 169.6(5) . . . . ?
Fe0C N10 C36 C37 -11.2(8) . . . . ?
Fe0C N12 C42 C41 -5.1(9) . . . . ?
Fe0C N12 C42 C43 179.4(6) . . . . ?
Fe0C N12 C46 C45 -179.4(8) . . . . ?
Fe0C N13 C51 C52 5.7(9) . . . . ?
Fe0C N13 C51 C50 -171.2(6) . . . . ?
Fe0C N13 C47 C48 170.2(7) . . . . ?
N8 C29 C28 N7 3.4(9) . . . . ?
N8 C29 C28 C27 -177.5(7) . . . . ?
N8 C29 C30 C31 -0.7(11) . . . . ?
N8 C33 C32 C31 0.0(11) . . . . ?
N7 Fe0A N2 C6 -91.7(6) . . . . ?
N7 Fe0A N2 C10 76.9(5) . . . . ?
N7 C28 C27 C26 0.1(12) . . . . ?
N7 C24 C25 C26 -0.9(12) . . . . ?
N1 Fe0A N2 C6 2.2(5) . . . . ?
N1 Fe0A N2 C10 170.8(5) . . . . ?
N1 C5 C4 C3 1.8(12) . . . . ?
N1 C1 C2 C3 0.2(13) . . . . ?
N2 C6 C5 N1 8.0(9) . . . . ?
N2 C6 C5 C4 -171.3(7) . . . . ?
N2 C6 C7 C8 -1.4(11) . . . . ?
N2 C10 C9 C8 -0.1(11) . . . . ?
N14 C56 C55 C54 1.9(12) . . . . ?
N14 C52 C53 C54 1.0(12) . . . . ?
N4 N3 C11 C10 179.4(6) . . . . ?
N4 N3 C11 C12 -1.1(8) . . . . ?
N15 N16 C59 C58 -2.1(8) . . . . ?
N15 N16 C59 C60 179.9(6) . . . . ?
N15 C57 C56 N14 13.7(10) . . . . ?
N15 C57 C56 C55 -162.8(7) . . . . ?
N15 C57 C58 C59 -0.2(8) . . . . ?
N3 Fe0A N2 C6 -178.6(6) . . . . ?
N3 Fe0A N2 C10 -10.0(5) . . . . ?
N3 N4 C13 C14 179.4(6) . . . . ?
N3 N4 C13 C12 -0.1(8) . . . . ?
N3 C11 C10 N2 -0.6(9) . . . . ?
N3 C11 C10 C9 176.1(7) . . . . ?
N3 C11 C12 C13 1.0(8) . . . . ?
N22 N21 C80 C79 178.5(6) . . . . ?
N22 N21 C80 C81 -0.3(8) . . . . ?
N11 C41 C42 N12 -5.9(10) . . . . ?
N11 C41 C42 C43 169.5(7) . . . . ?
N11 C41 C40 C39 0.5(12) . . . . ?
N11 C37 C38 C39 0.9(12) . . . . ?
N5 C18 C19 N6 -10.5(10) . . . . ?
N5 C18 C19 C20 169.7(7) . . . . ?
N5 C18 C17 C16 -2.1(12) . . . . ?
N5 C14 C13 N4 31.1(10) . . . . ?
N5 C14 C13 C12 -149.6(8) . . . . ?
N5 C14 C15 C16 -2.3(12) . . . . ?
N16 Fe0B N20 C79 -104.2(5) . . . . ?
N16 Fe0B N20 C75 87.1(6) . . . . ?
N16 N15 C57 C56 180.0(6) . . . . ?
N16 N15 C57 C58 -1.0(8) . . . . ?
N16 C59 C58 C57 1.4(8) . . . . ?
N16 C59 C60 N17 8.7(9) . . . . ?
N16 C59 C60 C61 -170.3(7) . . . . ?
N10 N9 C34 C33 178.7(6) . . . . ?
N10 N9 C34 C35 -0.9(8) . . . . ?
N10 C36 C37 N11 17.2(10) . . . . ?
N10 C36 C37 C38 -160.6(7) . . . . ?
N18 Fe0B N20 C79 77.0(6) . . . . ?
N18 Fe0B N20 C75 -91.7(6) . . . . ?
N18 C69 C68 C67 1.2(13) . . . . ?
N18 C65 C66 C67 1.8(12) . . . . ?
N9 Fe0A N2 C6 87.2(6) . . . . ?
N9 Fe0A N2 C10 -104.2(5) . . . . ?
N9 N10 C36 C35 -0.2(8) . . . . ?
N9 N10 C36 C37 179.0(6) . . . . ?
N9 C34 C33 N8 9.3(9) . . . . ?
N9 C34 C33 C32 -171.2(7) . . . . ?
N9 C34 C35 C36 0.7(9) . . . . ?
N17 C60 C61 C62 0.4(11) . . . . ?
N17 C64 C63 C62 0.9(12) . . . . ?
N17 C64 C65 N18 1.2(9) . . . . ?
N17 C64 C65 C66 -179.1(7) . . . . ?
N19 Fe0B N20 C79 171.3(6) . . . . ?
N19 Fe0B N20 C75 2.5(6) . . . . ?
N19 C74 C75 N20 10.5(9) . . . . ?
N19 C74 C75 C76 -165.6(8) . . . . ?
N19 C74 C73 C72 1.6(12) . . . . ?
N19 C70 C71 C72 -2.0(13) . . . . ?
N21 Fe0B N20 C79 -10.4(5) . . . . ?
N21 Fe0B N20 C75 -179.1(6) . . . . ?
N21 N22 C82 C83 -179.0(6) . . . . ?
N21 N22 C82 C81 0.0(8) . . . . ?
N21 C80 C79 N20 -0.4(9) . . . . ?
N21 C80 C79 C78 176.6(8) . . . . ?
N21 C80 C81 C82 0.2(8) . . . . ?
N23 C83 C82 N22 31.6(10) . . . . ?
N23 C83 C82 C81 -147.1(8) . . . . ?
N23 C83 C84 C85 -0.5(12) . . . . ?
N23 C87 C88 N24 3.7(11) . . . . ?
N23 C87 C88 C89 180.0(9) . . . . ?
N23 C87 C86 C85 -1.9(13) . . . . ?
N20 C79 C78 C77 -0.5(12) . . . . ?
N20 C75 C76 C77 -0.3(12) . . . . ?
N12 C42 C43 C44 1.1(13) . . . . ?
N12 C46 C45 C44 -1.2(16) . . . . ?
N13 C51 C52 N14 -13.7(10) . . . . ?
N13 C51 C52 C53 164.7(8) . . . . ?
N13 C51 C50 C49 -0.3(13) . . . . ?
N13 C47 C48 C49 0.4(14) . . . . ?
C11 C10 C9 C8 -176.6(7) . . . . ?
C11 C12 C13 N4 -0.5(8) . . . . ?
C11 C12 C13 C14 -179.9(7) . . . . ?
C6 N2 C10 C11 177.2(6) . . . . ?
C6 N2 C10 C9 0.1(11) . . . . ?
C6 C5 C4 C3 -179.0(8) . . . . ?
C6 C7 C8 C9 1.4(12) . . . . ?
C10 N2 C6 C5 -174.5(6) . . . . ?
C10 N2 C6 C7 0.6(11) . . . . ?
C10 C11 C12 C13 -179.7(8) . . . . ?
C10 C9 C8 C7 -0.6(12) . . . . ?
C29 N8 C33 C34 178.5(6) . . . . ?
C29 N8 C33 C32 -1.0(11) . . . . ?
C29 C28 C27 C26 -178.9(7) . . . . ?
C29 C30 C31 C32 -0.3(12) . . . . ?
N6 C19 C20 C21 -1.3(12) . . . . ?
C18 N5 C14 C13 -177.1(6) . . . . ?
C18 N5 C14 C15 2.1(11) . . . . ?
C18 C19 C20 C21 178.4(7) . . . . ?
C18 C17 C16 C15 1.8(13) . . . . ?
C28 N7 C24 C25 3.0(11) . . . . ?
C28 C29 C30 C31 176.3(7) . . . . ?
C28 C27 C26 C25 2.0(12) . . . . ?
C34 C33 C32 C31 -179.4(8) . . . . ?
C34 C35 C36 N10 -0.3(9) . . . . ?
C34 C35 C36 C37 -179.4(8) . . . . ?
C24 N7 C28 C29 176.5(6) . . . . ?
C24 N7 C28 C27 -2.6(11) . . . . ?
C24 C25 C26 C27 -1.7(12) . . . . ?
C83 N23 C87 C88 178.9(7) . . . . ?
C83 N23 C87 C86 -1.1(11) . . . . ?
C83 C84 C85 C86 -2.5(13) . . . . ?
C33 N8 C29 C28 -176.1(6) . . . . ?
C33 N8 C29 C30 1.3(11) . . . . ?
C33 C34 C35 C36 -178.8(8) . . . . ?
C33 C32 C31 C30 0.6(12) . . . . ?
C57 N15 N16 Fe0B -160.3(6) . . . . ?
C57 N15 N16 C59 1.8(7) . . . . ?
C57 C56 C55 C54 178.1(7) . . . . ?
C30 C29 C28 N7 -173.8(7) . . . . ?
C30 C29 C28 C27 5.3(13) . . . . ?
C19 N6 C23 C22 1.3(15) . . . . ?
C19 C18 C17 C16 178.0(7) . . . . ?
C19 C20 C21 C22 1.3(13) . . . . ?
C14 N5 C18 C19 -179.9(6) . . . . ?
C14 N5 C18 C17 0.1(11) . . . . ?
C14 C15 C16 C17 0.3(12) . . . . ?
C56 N14 C52 C51 179.5(7) . . . . ?
C56 N14 C52 C53 1.1(11) . . . . ?
C56 C57 C58 C59 178.6(8) . . . . ?
C56 C55 C54 C53 0.3(12) . . . . ?
C12 C11 C10 N2 -180.0(8) . . . . ?
C12 C11 C10 C9 -3.3(14) . . . . ?
C13 N4 N3 Fe0A -170.3(6) . . . . ?
C13 N4 N3 C11 0.7(8) . . . . ?
C13 C14 C15 C16 176.8(7) . . . . ?
C41 N11 C37 C36 -178.3(7) . . . . ?
C41 N11 C37 C38 -0.3(11) . . . . ?
C41 C42 C43 C44 -174.0(8) . . . . ?
C41 C40 C39 C38 0.1(13) . . . . ?
C51 N13 C47 C48 -2.2(13) . . . . ?
C51 C52 C53 C54 -177.2(8) . . . . ?
C51 C50 C49 C48 -1.6(14) . . . . ?
C35 C34 C33 N8 -171.2(8) . . . . ?
C35 C34 C33 C32 8.3(14) . . . . ?
C35 C36 C37 N11 -163.8(8) . . . . ?
C35 C36 C37 C38 18.4(14) . . . . ?
C87 N23 C83 C82 -175.7(7) . . . . ?
C87 N23 C83 C84 2.4(11) . . . . ?
C87 C88 C89 C90 -179.3(10) . . . . ?
C59 C60 C61 C62 179.3(7) . . . . ?
C58 C57 C56 N14 -165.1(8) . . . . ?
C58 C57 C56 C55 18.4(13) . . . . ?
C58 C59 C60 N17 -168.8(8) . . . . ?
C58 C59 C60 C61 12.3(14) . . . . ?
C20 C21 C22 C23 0.0(14) . . . . ?
C5 N1 C1 C2 2.2(11) . . . . ?
C5 C6 C7 C8 172.9(8) . . . . ?
C5 C4 C3 C2 0.7(12) . . . . ?
C21 C22 C23 N6 -1.3(15) . . . . ?
C1 N1 C5 C6 177.5(6) . . . . ?
C1 N1 C5 C4 -3.2(11) . . . . ?
C1 C2 C3 C4 -1.6(13) . . . . ?
C36 N10 N9 Fe0A -161.5(6) . . . . ?
C36 N10 N9 C34 0.7(7) . . . . ?
C36 C37 C38 C39 178.6(8) . . . . ?
C7 C6 C5 N1 -166.7(8) . . . . ?
C7 C6 C5 C4 14.0(13) . . . . ?
C52 N14 C56 C57 -179.2(7) . . . . ?
C52 N14 C56 C55 -2.6(11) . . . . ?
C52 C51 C50 C49 -177.0(8) . . . . ?
C37 N11 C41 C42 178.5(7) . . . . ?
C37 N11 C41 C40 -0.4(11) . . . . ?
C37 C38 C39 C40 -0.8(13) . . . . ?
C60 N17 C64 C63 0.4(11) . . . . ?
C60 N17 C64 C65 -175.4(6) . . . . ?
C60 C59 C58 C57 178.9(8) . . . . ?
C60 C61 C62 C63 0.9(12) . . . . ?
C80 C79 C78 C77 -177.2(8) . . . . ?
C80 C81 C82 N22 -0.1(8) . . . . ?
C80 C81 C82 C83 178.7(7) . . . . ?
C15 C14 C13 N4 -148.1(7) . . . . ?
C15 C14 C13 C12 31.2(12) . . . . ?
C55 C54 C53 C52 -1.7(13) . . . . ?
C42 N12 C46 C45 1.1(15) . . . . ?
C42 C41 C40 C39 -178.3(8) . . . . ?
C42 C43 C44 C45 -1.2(13) . . . . ?
N24 C88 C89 C90 -3.1(16) . . . . ?
C64 N17 C60 C59 179.9(6) . . . . ?
C64 N17 C60 C61 -1.1(11) . . . . ?
C64 C63 C62 C61 -1.6(12) . . . . ?
C64 C65 C66 C67 -177.9(8) . . . . ?
C43 C44 C45 C46 1.2(14) . . . . ?
C79 N20 C75 C74 -176.4(7) . . . . ?
C79 N20 C75 C76 0.0(11) . . . . ?
C79 C80 C81 C82 -178.1(8) . . . . ?
C63 C64 C65 N18 -174.4(8) . . . . ?
C63 C64 C65 C66 5.4(13) . . . . ?
C69 N18 C65 C64 178.3(7) . . . . ?
C69 N18 C65 C66 -1.5(11) . . . . ?
C81 C80 C79 N20 177.9(8) . . . . ?
C81 C80 C79 C78 -5.2(15) . . . . ?
C82 N22 N21 Fe0B -171.3(5) . . . . ?
C82 N22 N21 C80 0.2(8) . . . . ?
C82 C83 C84 C85 177.5(7) . . . . ?
C88 C87 C86 C85 178.0(8) . . . . ?
C88 N24 C92 C91 2.3(16) . . . . ?
C88 C89 C90 C91 2.2(19) . . . . ?
C65 N18 C69 C68 0.0(11) . . . . ?
C65 C64 C63 C62 176.0(8) . . . . ?
C65 C66 C67 C68 -0.6(13) . . . . ?
C17 C18 C19 N6 169.4(8) . . . . ?
C17 C18 C19 C20 -10.3(12) . . . . ?
C40 C41 C42 N12 173.0(8) . . . . ?
C40 C41 C42 C43 -11.7(13) . . . . ?
C74 N19 C70 C71 3.5(11) . . . . ?
C74 C75 C76 C77 175.4(8) . . . . ?
C74 C73 C72 C71 -0.1(13) . . . . ?
C70 N19 C74 C75 177.2(7) . . . . ?
C70 N19 C74 C73 -3.2(11) . . . . ?
C50 C51 C52 N14 163.2(8) . . . . ?
C50 C51 C52 C53 -18.4(13) . . . . ?
C50 C49 C48 C47 1.5(14) . . . . ?
C75 N20 C79 C80 177.6(6) . . . . ?
C75 N20 C79 C78 0.4(11) . . . . ?
C75 C74 C73 C72 -178.9(8) . . . . ?
C84 C83 C82 N22 -146.5(7) . . . . ?
C84 C83 C82 C81 34.7(12) . . . . ?
C84 C85 C86 C87 3.8(14) . . . . ?
C66 C67 C68 C69 -0.8(13) . . . . ?
C47 N13 C51 C52 179.1(7) . . . . ?
C47 N13 C51 C50 2.2(12) . . . . ?
C46 N12 C42 C41 174.4(8) . . . . ?
C46 N12 C42 C43 -1.0(12) . . . . ?
C73 C74 C75 N20 -169.1(8) . . . . ?
C73 C74 C75 C76 14.9(14) . . . . ?
C73 C72 C71 C70 0.2(13) . . . . ?
C78 C77 C76 C75 0.2(13) . . . . ?
C86 C87 C88 N24 -176.3(8) . . . . ?
C86 C87 C88 C89 0.0(14) . . . . ?
C23 N6 C19 C18 -179.8(8) . . . . ?
C23 N6 C19 C20 0.0(13) . . . . ?
C76 C77 C78 C79 0.2(13) . . . . ?
C92 N24 C88 C87 177.3(9) . . . . ?
C92 N24 C88 C89 0.9(14) . . . . ?
C92 C91 C90 C89 0.8(17) . . . . ?
C90 C91 C92 N24 -3.1(16) . . . . ?
