#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713859.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_7713859
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             2023-06-13
_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                91.40(3)
_cell_angle_beta                 95.92(3)
_cell_angle_gamma                107.79(3)
_cell_formula_units_Z            2
_cell_length_a                   14.030(3)
_cell_length_b                   14.490(3)
_cell_length_c                   24.360(5)
_cell_measurement_reflns_used    8921
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.659
_cell_measurement_theta_min      1.289
_cell_volume                     4682.1(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      120
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62372
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.659
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.548
_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         1.964
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1528
_refine_ls_number_reflns         16944
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0886P)²+3.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16247
_reflns_number_total             16944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_120k
_cod_original_cell_volume        4682.1(18)
_cod_database_code               7713859
_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
 C97A-N27A
 2.593 with sigma of 0.02
 N27A-C98A
 1.14 with sigma of 0.02
 C98A-C97A
 1.456 with sigma of 0.01
 C98A-N27A
 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
 N27A-C97A
 2.59 with sigma of 0.04
 F16A-B4 \\sim F13B-B4
 with sigma of 0.02
 F11A-B3 \\sim F11B-B3
 with sigma of 0.02
 F10A-B3 \\sim F10B-B3
 with sigma of 0.02
 F12A-B3 \\sim F12B-B3
 with sigma of 0.02
 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
 F14A-F13B \\sim F14B-F13B
 with sigma of 0.02
 F13A-F13B \\sim F16B-F13B
 with sigma of 0.04
 F14B-F16B \\sim F14B-F13B \\sim F15B-F13B \\sim F16B-F13B
 with sigma of 0.04
 F15A-F13A \\sim F15B-F16B
 with sigma of 0.04
 F15A-F14A \\sim F15B-F14B
 with sigma of 0.04
 F14A-F16A \\sim F14B-F16A
 with sigma of 0.04
 F13A-F14A \\sim F16B-F14B
 with sigma of 0.04
 F13A-F16A \\sim F16B-F16A
 with sigma of 0.04
 F15A-F16A \\sim F15B-F16A
 with sigma of 0.04
 F15A-F13B \\sim F15B-F13B
 with sigma of 0.04
 N28A-C99A \\sim C99B-N28B
 with sigma of 0.04
 C100-C99A \\sim C1A-N28B
 with sigma of 0.02
 N28A-C100 \\sim C99B-C1A
 with sigma of 0.02
 F8A-F7A \\sim F8B-F7B
 with sigma of 0.04
 F5A-F8A \\sim F5B-F8B
 with sigma of 0.04
 F6A-F7A \\sim F6B-F7B
 with sigma of 0.04
 F5A-F6A \\sim F5B-F6B
 with sigma of 0.04
 F6A-B2A \\sim F6B-B2B
 with sigma of 0.02
 F5A-F7A \\sim F5B-F7B
 with sigma of 0.04
 F8A-B2A \\sim F8B-B2B
 with sigma of 0.02
 F6A-F8A \\sim F6B-F8B
 with sigma of 0.04
 F7A-B2A \\sim F7B-B2B
 with sigma of 0.02
 F5A-B2A \\sim F5B-B2B
 with sigma of 0.02
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
N27A \\sim C98A \\sim C97A: 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
C99B \\sim C1A \\sim N28B: 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(F11B) \\sim Ueq, Uanis(F12B) \\sim Ueq, Uanis(F10B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C99B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(N28B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98A) \\sim Ueq, Uanis(N27A) \\sim Ueq, Uanis(C97A) \\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
Uanis(F14B) \\sim Ueq, Uanis(F13B) \\sim Ueq, Uanis(F16B) \\sim Ueq,
Uanis(F15B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8B) \\sim Ueq, Uanis(F7B) \\sim Ueq, Uanis(B2B) \\sim Ueq, Uanis(F5B)
\\sim Ueq, Uanis(F6B) \\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
 N27A, C98A, C97A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F11A(0.9) F15A(0.8) F13A(0.8) F14A(0.8) F10A(0.9) F12A(0.9)
 F16A(0.8) N28A(0.78) C100(0.78) C99A(0.78) H99A(0.78) H99B(0.78) H99C(0.78)
 N27B(0.7) C98B(0.7) C97B(0.7) H97A(0.7) H97B(0.7) H97C(0.7) N27A(0.3)
 C98A(0.3) C97A(0.3) H97D(0.3) H97E(0.3) H97F(0.3) F13B(0.2) F11B(0.1)
 F10B(0.1) F12B(0.1) F15B(0.2) F16B(0.2) F14B(0.2) F5A(0.8) F6A(0.8) F8A(0.8)
 F7A(0.8) B2A(0.8) C99B(0.22) H99D(0.22) H99E(0.22) H99F(0.22) C1A(0.22)
 N28B(0.22) F7B(0.2) F5B(0.2) B2B(0.2) F6B(0.2) F8B(0.2)
6.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)
6.b Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), C93(H93A,H93B,H93C), C99A(H99A,H99B,H99C), C97B(H97A,
 H97B,H97C), C97A(H97D,H97E,H97F), C99B(H99D,H99E,H99F)
;
_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 0.33370(2) 0.42118(2) 0.14917(2) 0.03295(9) Uani 1 1 d . . . . .
Fe0B Fe 0.24450(3) 0.57922(2) 0.37515(2) 0.03865(10) Uani 1 1 d . . . . .
Fe0C Fe 0.09615(2) 0.30396(2) 0.26644(2) 0.03722(10) Uani 1 1 d . . . . .
F2 F 0.13548(14) 0.05075(13) 0.43194(7) 0.0589(4) Uani 1 1 d . . . . .
F4 F 0.17115(14) 0.02590(13) 0.52181(8) 0.0627(4) Uani 1 1 d . . . . .
F9 F 0.72006(17) 0.30183(17) 0.44043(8) 0.0766(6) Uani 1 1 d D . . . .
F1 F 0.29457(15) 0.11454(15) 0.47554(9) 0.0758(5) Uani 1 1 d . . . . .
N8 N 0.33679(15) 0.53576(14) 0.11158(8) 0.0355(4) Uani 1 1 d . . . . .
F3 F 0.1719(2) 0.17587(16) 0.49581(10) 0.0921(8) Uani 1 1 d . . . . .
N7 N 0.45756(15) 0.43859(14) 0.11126(8) 0.0360(4) Uani 1 1 d . . . . .
F11A F 0.6149(2) 0.27120(18) 0.36050(11) 0.0762(7) Uani 0.9 1 d D . P A 1
F15A F 0.5752(6) 0.1764(6) 0.1327(4) 0.107(3) Uani 0.8 1 d D . P B 1
N1 N 0.24423(15) 0.32413(14) 0.09263(8) 0.0383(4) Uani 1 1 d . . . . .
N2 N 0.34081(15) 0.30531(14) 0.18228(8) 0.0361(4) Uani 1 1 d . . . . .
N14 N 0.16371(16) 0.19236(14) 0.27790(9) 0.0416(5) Uani 1 1 d . . . . .
N4 N 0.47261(15) 0.56379(14) 0.24271(8) 0.0358(4) Uani 1 1 d . . . . .
H4 H 0.464927 0.618842 0.231892 0.043 Uiso 1 1 calc R U . . .
N15 N 0.22200(15) 0.36931(14) 0.32763(8) 0.0373(4) Uani 1 1 d . . . . .
F13A F 0.7280(5) 0.2368(4) 0.1045(3) 0.099(2) Uani 0.8 1 d D . P B 1
N3 N 0.42310(15) 0.47666(14) 0.21769(8) 0.0355(4) Uani 1 1 d . . . . .
N22 N 0.35528(16) 0.68767(14) 0.28025(8) 0.0389(4) Uani 1 1 d . . . . .
H22 H 0.417225 0.688984 0.291834 0.047 Uiso 1 1 calc R U . . .
N11 N -0.03303(15) 0.35049(15) 0.25381(9) 0.0395(4) Uani 1 1 d . . . . .
N5 N 0.56255(15) 0.71789(15) 0.32434(8) 0.0392(4) Uani 1 1 d . . . . .
N16 N 0.27327(15) 0.45693(15) 0.35365(8) 0.0385(4) Uani 1 1 d . . . . .
F14A F 0.6556(3) 0.0766(2) 0.10095(18) 0.0810(11) Uani 0.8 1 d D . P B 1
N10 N 0.12968(14) 0.39957(14) 0.20007(8) 0.0362(4) Uani 1 1 d . . . . .
N18 N 0.26267(18) 0.71012(16) 0.41124(9) 0.0468(5) Uani 1 1 d . . . . .
N9 N 0.20859(15) 0.44529(14) 0.17279(8) 0.0359(4) Uani 1 1 d . . . . .
F10A F 0.5910(2) 0.3624(3) 0.43327(11) 0.0952(9) Uani 0.9 1 d D . P A 1
N17 N 0.37688(16) 0.60616(16) 0.41281(9) 0.0434(5) Uani 1 1 d . . . . .
N19 N 0.16786(17) 0.50549(15) 0.43238(9) 0.0467(5) Uani 1 1 d . . . . .
N21 N 0.27464(16) 0.64346(15) 0.30559(9) 0.0400(4) Uani 1 1 d . . . . .
F12A F 0.71556(19) 0.4187(2) 0.38273(12) 0.0870(7) Uani 0.9 1 d D . P A 1
N23 N 0.48523(16) 0.74898(15) 0.19709(9) 0.0422(4) Uani 1 1 d . . . . .
N20 N 0.11210(16) 0.56334(16) 0.34170(10) 0.0461(5) Uani 1 1 d . . . . .
N12 N -0.00358(16) 0.23994(17) 0.33233(10) 0.0480(5) Uani 1 1 d . . . . .
N13 N 0.00679(17) 0.17625(16) 0.20529(10) 0.0476(5) Uani 1 1 d . . . . .
N26 N -0.1174(2) 0.5104(2) 0.04007(12) 0.0605(6) Uani 1 1 d . . . . .
C11 C 0.45453(18) 0.41138(17) 0.24783(10) 0.0368(5) Uani 1 1 d . . . . .
C6 C 0.29148(19) 0.21894(17) 0.15489(11) 0.0402(5) Uani 1 1 d . . . . .
C10 C 0.40811(18) 0.31160(17) 0.22720(10) 0.0374(5) Uani 1 1 d . . . . .
C29 C 0.41456(18) 0.57805(17) 0.08296(10) 0.0383(5) Uani 1 1 d . . . . .
N6 N 0.49311(19) 0.87324(17) 0.32290(11) 0.0562(6) Uani 1 1 d . . . . .
C18 C 0.62120(19) 0.80007(18) 0.35327(10) 0.0414(5) Uani 1 1 d . . . . .
C28 C 0.48680(18) 0.52261(17) 0.08425(10) 0.0375(5) Uani 1 1 d . . . . .
C34 C 0.18344(18) 0.51566(16) 0.14403(10) 0.0367(5) Uani 1 1 d . . . . .
C24 C 0.51755(18) 0.38129(18) 0.11244(10) 0.0392(5) Uani 1 1 d . . . . .
H24 H 0.497402 0.321729 0.130032 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4295(2) 0.22947(18) 0.24651(11) 0.0434(5) Uani 1 1 d . . . . .
H9 H 0.477498 0.234170 0.277788 0.052 Uiso 1 1 calc R U . . .
C83 C 0.40777(19) 0.78222(17) 0.20017(10) 0.0413(5) Uani 1 1 d . . . . .
C33 C 0.25984(18) 0.57323(17) 0.11228(10) 0.0373(5) Uani 1 1 d . . . . .
C57 C 0.27639(19) 0.30765(18) 0.34227(10) 0.0405(5) Uani 1 1 d . . . . .
C30 C 0.4182(2) 0.66036(18) 0.05479(10) 0.0425(5) Uani 1 1 d . . . . .
H30 H 0.473320 0.689520 0.034789 0.051 Uiso 1 1 calc R U . . .
C19 C 0.57770(19) 0.88226(18) 0.35632(11) 0.0422(5) Uani 1 1 d . . . . .
C14 C 0.59966(19) 0.64325(18) 0.32055(10) 0.0409(5) Uani 1 1 d . . . . .
C56 C 0.23726(19) 0.20720(18) 0.31967(11) 0.0419(5) Uani 1 1 d . . . . .
C12 C 0.52687(19) 0.45937(18) 0.29121(10) 0.0395(5) Uani 1 1 d . . . . .
H12 H 0.562135 0.431372 0.317939 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2591(2) 0.65609(18) 0.08471(10) 0.0419(5) Uani 1 1 d . . . . .
H32 H 0.204644 0.681919 0.085455 0.050 Uiso 1 1 calc R U . . .
C13 C 0.53610(18) 0.55615(18) 0.28689(10) 0.0387(5) Uani 1 1 d . . . . .
C27 C 0.5764(2) 0.55144(19) 0.06040(11) 0.0447(5) Uani 1 1 d . . . . .
H27 H 0.595298 0.610728 0.042453 0.054 Uiso 1 1 calc R U . . .
C96 C -0.1027(2) 0.4376(2) 0.03811(12) 0.0508(6) Uani 1 1 d . . . . .
C41 C -0.11497(19) 0.30867(19) 0.27922(11) 0.0435(5) Uani 1 1 d . . . . .
C51 C 0.0398(2) 0.09735(19) 0.20781(13) 0.0489(6) Uani 1 1 d . . . . .
C31 C 0.3398(2) 0.69975(18) 0.05623(11) 0.0454(6) Uani 1 1 d . . . . .
H31 H 0.341606 0.756961 0.037562 0.054 Uiso 1 1 calc R U . . .
C35 C 0.08646(19) 0.51497(17) 0.15117(10) 0.0397(5) Uani 1 1 d . . . . .
H35 H 0.050064 0.555311 0.135425 0.048 Uiso 1 1 calc R U . . .
C87 C 0.5613(2) 0.79815(19) 0.16854(11) 0.0465(6) Uani 1 1 d . . . . .
C59 C 0.35882(18) 0.44887(19) 0.38260(10) 0.0413(5) Uani 1 1 d . . . . .
C58 C 0.36246(19) 0.35467(19) 0.37688(11) 0.0438(5) Uani 1 1 d . . . . .
H58 H 0.412558 0.328700 0.393050 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6231(2) 0.96381(19) 0.39223(12) 0.0478(6) Uani 1 1 d . . . . .
H20 H 0.681906 0.968055 0.416571 0.057 Uiso 1 1 calc R U . . .
C5 C 0.22893(19) 0.22983(18) 0.10531(11) 0.0418(5) Uani 1 1 d . . . . .
C21 C 0.5808(2) 1.03854(19) 0.39172(12) 0.0495(6) Uani 1 1 d . . . . .
H21 H 0.611820 1.095798 0.414903 0.059 Uiso 1 1 calc R U . . .
C1 C 0.19368(19) 0.34161(19) 0.04648(11) 0.0434(5) Uani 1 1 d . . . . .
H1 H 0.204679 0.406983 0.037060 0.052 Uiso 1 1 calc R U . . .
C36 C 0.05545(18) 0.44161(18) 0.18667(10) 0.0388(5) Uani 1 1 d . . . . .
C7 C 0.3084(2) 0.13390(18) 0.17286(12) 0.0465(6) Uani 1 1 d . . . . .
H7 H 0.272773 0.072822 0.154214 0.056 Uiso 1 1 calc R U . . .
C52 C 0.1192(2) 0.10270(18) 0.25314(12) 0.0454(6) Uani 1 1 d . . . . .
C37 C -0.03911(18) 0.40488(18) 0.21063(10) 0.0402(5) Uani 1 1 d . . . . .
C25 C 0.60732(19) 0.4057(2) 0.08906(11) 0.0444(5) Uani 1 1 d . . . . .
H25 H 0.647711 0.363586 0.090676 0.053 Uiso 1 1 calc R U . . .
C60 C 0.42336(19) 0.5367(2) 0.41300(10) 0.0441(5) Uani 1 1 d . . . . .
F16A F 0.5946(3) 0.1655(3) 0.04193(14) 0.1074(11) Uani 0.8 1 d D . P B 1
C80 C 0.1950(2) 0.65724(19) 0.27485(11) 0.0450(5) Uani 1 1 d . . . . .
C61 C 0.5201(2) 0.5544(2) 0.44005(12) 0.0529(7) Uani 1 1 d . . . . .
H61 H 0.552493 0.505615 0.440310 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6936(2) 0.6453(2) 0.34631(12) 0.0479(6) Uani 1 1 d . . . . .
H15 H 0.716431 0.590147 0.343883 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3784(2) 0.14067(18) 0.21859(12) 0.0481(6) Uani 1 1 d . . . . .
H8 H 0.391647 0.083624 0.230960 0.058 Uiso 1 1 calc R U . . .
C55 C 0.2686(2) 0.1308(2) 0.34070(12) 0.0498(6) Uani 1 1 d . . . . .
H55 H 0.319650 0.141797 0.371105 0.060 Uiso 1 1 calc R U . . .
C42 C -0.09581(19) 0.25169(19) 0.32626(12) 0.0442(5) Uani 1 1 d . . . . .
N24 N 0.6420(2) 0.6771(2) 0.19176(14) 0.0727(8) Uani 1 1 d . . . . .
C54 C 0.2227(2) 0.0388(2) 0.31579(13) 0.0561(7) Uani 1 1 d . . . . .
H54 H 0.242396 -0.014375 0.329256 0.067 Uiso 1 1 calc R U . . .
C64 C 0.4232(2) 0.6930(2) 0.43985(11) 0.0485(6) Uani 1 1 d . . . . .
C43 C -0.16609(19) 0.21479(19) 0.36303(12) 0.0463(6) Uani 1 1 d . . . . .
H43 H -0.231377 0.222004 0.357257 0.056 Uiso 1 1 calc R U . . .
C2 C 0.1257(2) 0.2678(2) 0.01176(12) 0.0503(6) Uani 1 1 d . . . . .
H2 H 0.091772 0.282742 -0.021004 0.060 Uiso 1 1 calc R U . . .
C38 C -0.1303(2) 0.4193(2) 0.19012(12) 0.0489(6) Uani 1 1 d . . . . .
H38 H -0.134138 0.457448 0.159281 0.059 Uiso 1 1 calc R U . . .
C79 C 0.0997(2) 0.6121(2) 0.29570(12) 0.0492(6) Uani 1 1 d . . . . .
C63 C 0.5195(2) 0.7150(2) 0.46716(12) 0.0568(7) Uani 1 1 d . . . . .
H63 H 0.551660 0.776819 0.485832 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6372(2) 0.4925(2) 0.06326(12) 0.0480(6) Uani 1 1 d . . . . .
H26 H 0.699217 0.511178 0.047675 0.058 Uiso 1 1 calc R U . . .
C69 C 0.1952(2) 0.7596(2) 0.40879(12) 0.0527(7) Uani 1 1 d . . . . .
H69 H 0.129286 0.729427 0.390541 0.063 Uiso 1 1 calc R U . . .
C81 C 0.2277(2) 0.71324(19) 0.23005(11) 0.0460(6) Uani 1 1 d . . . . .
H81 H 0.187545 0.734699 0.202559 0.055 Uiso 1 1 calc R U . . .
C62 C 0.5681(2) 0.6452(2) 0.46669(12) 0.0581(7) Uani 1 1 d . . . . .
H62 H 0.634778 0.659303 0.484694 0.070 Uiso 1 1 calc R U . . .
C82 C 0.3295(2) 0.73019(17) 0.23449(11) 0.0420(5) Uani 1 1 d . . . . .
C53 C 0.1488(2) 0.0236(2) 0.27164(13) 0.0530(7) Uani 1 1 d . . . . .
H53 H 0.118383 -0.039365 0.254073 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1603(2) 0.1528(2) 0.07258(12) 0.0503(6) Uani 1 1 d . . . . .
H4A H 0.149788 0.087766 0.082489 0.060 Uiso 1 1 calc R U . . .
C88 C 0.6472(2) 0.7588(2) 0.16642(12) 0.0493(6) Uani 1 1 d . . . . .
N25 N 0.3662(3) 0.2182(3) 0.00119(17) 0.0862(10) Uani 1 1 d . . . . .
C65 C 0.3568(2) 0.7544(2) 0.43776(11) 0.0502(6) Uani 1 1 d . . . . .
C17 C 0.7166(2) 0.8083(2) 0.37888(12) 0.0492(6) Uani 1 1 d . . . . .
H17 H 0.756737 0.867104 0.398505 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1081(2) 0.1729(2) 0.02551(13) 0.0554(7) Uani 1 1 d . . . . .
H3 H 0.060437 0.121654 0.002861 0.067 Uiso 1 1 calc R U . . .
C44 C -0.1398(2) 0.1678(2) 0.40780(13) 0.0507(6) Uani 1 1 d . . . . .
H44 H -0.186727 0.142530 0.433348 0.061 Uiso 1 1 calc R U . . .
C40 C -0.2077(2) 0.3216(2) 0.26130(13) 0.0523(6) Uani 1 1 d . . . . .
H40 H -0.265130 0.293235 0.279802 0.063 Uiso 1 1 calc R U . . .
C74 C 0.0654(2) 0.4769(2) 0.41902(13) 0.0541(7) Uani 1 1 d . . . . .
C70 C 0.2058(3) 0.4749(2) 0.47846(12) 0.0536(7) Uani 1 1 d . . . . .
H70 H 0.276620 0.496738 0.488631 0.064 Uiso 1 1 calc R U . . .
C50 C 0.0021(2) 0.0191(2) 0.16905(14) 0.0573(7) Uani 1 1 d . . . . .
H50 H 0.025609 -0.035641 0.171944 0.069 Uiso 1 1 calc R U . . .
C75 C 0.0337(2) 0.5182(2) 0.36916(13) 0.0544(7) Uani 1 1 d . . . . .
C16 C 0.7527(2) 0.7297(2) 0.37547(13) 0.0530(6) Uani 1 1 d . . . . .
H16 H 0.817619 0.733791 0.393077 0.064 Uiso 1 1 calc R U . . .
C39 C -0.2145(2) 0.3764(2) 0.21619(13) 0.0550(7) Uani 1 1 d . . . . .
H39 H -0.277460 0.384498 0.203048 0.066 Uiso 1 1 calc R U . . .
C84 C 0.3970(2) 0.8641(2) 0.17341(13) 0.0538(7) Uani 1 1 d . . . . .
H84 H 0.339591 0.885079 0.175689 0.065 Uiso 1 1 calc R U . . .
C49 C -0.0697(2) 0.0215(2) 0.12643(15) 0.0624(8) Uani 1 1 d . . . . .
H49 H -0.094715 -0.030730 0.099156 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4940(2) 1.0297(2) 0.35770(14) 0.0558(7) Uani 1 1 d . . . . .
H22A H 0.463431 1.079851 0.357021 0.067 Uiso 1 1 calc R U . . .
C66 C 0.3842(3) 0.8487(2) 0.46111(13) 0.0635(8) Uani 1 1 d . . . . .
H66 H 0.450448 0.878306 0.479096 0.076 Uiso 1 1 calc R U . . .
C95 C -0.0834(3) 0.3445(3) 0.03650(16) 0.0677(8) Uani 1 1 d . . . . .
H95A H -0.068323 0.330049 -0.000555 0.102 Uiso 1 1 calc R U . . .
H95B H -0.143114 0.293474 0.045307 0.102 Uiso 1 1 calc R U . . .
H95C H -0.025849 0.347187 0.063646 0.102 Uiso 1 1 calc R U . . .
C47 C -0.0645(2) 0.1755(2) 0.16456(14) 0.0550(7) Uani 1 1 d . . . . .
H47 H -0.089507 0.229462 0.163239 0.066 Uiso 1 1 calc R U . . .
C48 C -0.1047(2) 0.1009(2) 0.12390(15) 0.0615(8) Uani 1 1 d . . . . .
H48 H -0.154632 0.104325 0.095252 0.074 Uiso 1 1 calc R U . . .
C46 C 0.0205(2) 0.1949(2) 0.37624(14) 0.0584(8) Uani 1 1 d . . . . .
H46 H 0.085955 0.187899 0.381171 0.070 Uiso 1 1 calc R U . . .
C85 C 0.4740(3) 0.9123(2) 0.14371(15) 0.0630(8) Uani 1 1 d . . . . .
H85 H 0.469891 0.967365 0.124359 0.076 Uiso 1 1 calc R U . . .
C67 C 0.3153(3) 0.8987(2) 0.45804(14) 0.0693(9) Uani 1 1 d . . . . .
H67 H 0.333398 0.963349 0.473504 0.083 Uiso 1 1 calc R U . . .
C94 C 0.3647(3) 0.1418(3) 0.01134(17) 0.0700(9) Uani 1 1 d . . . . .
C73 C 0.0014(3) 0.4140(2) 0.45124(15) 0.0655(9) Uani 1 1 d . . . . .
H73 H -0.069500 0.394229 0.441429 0.079 Uiso 1 1 calc R U . . .
C77 C -0.0755(2) 0.5706(3) 0.30360(16) 0.0727(10) Uani 1 1 d . . . . .
H77 H -0.140881 0.572857 0.290506 0.087 Uiso 1 1 calc R U . . .
C78 C 0.0051(2) 0.6172(3) 0.27574(14) 0.0626(8) Uani 1 1 d . . . . .
H78 H -0.003824 0.651598 0.243930 0.075 Uiso 1 1 calc R U . . .
C68 C 0.2193(3) 0.8537(2) 0.43222(14) 0.0636(8) Uani 1 1 d . . . . .
H68 H 0.170094 0.886681 0.430432 0.076 Uiso 1 1 calc R U . . .
C86 C 0.5571(3) 0.8804(2) 0.14213(14) 0.0600(7) Uani 1 1 d . . . . .
H86 H 0.611389 0.915076 0.122893 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4522(3) 0.9452(2) 0.32433(15) 0.0645(8) Uani 1 1 d . . . . .
H23 H 0.391250 0.937976 0.301223 0.077 Uiso 1 1 calc R U . . .
C72 C 0.0423(3) 0.3807(2) 0.49761(17) 0.0742(11) Uani 1 1 d . . . . .
H72 H -0.000287 0.336233 0.519488 0.089 Uiso 1 1 calc R U . . .
C45 C -0.0448(2) 0.1577(2) 0.41521(14) 0.0593(8) Uani 1 1 d . . . . .
H45 H -0.024513 0.126228 0.445993 0.071 Uiso 1 1 calc R U . . .
C91 C 0.8006(2) 0.6784(3) 0.16384(16) 0.0678(9) Uani 1 1 d . . . . .
H91 H 0.854011 0.650729 0.165368 0.081 Uiso 1 1 calc R U . . .
C76 C -0.0631(2) 0.5209(3) 0.34999(15) 0.0674(9) Uani 1 1 d . . . . .
H76 H -0.119260 0.488954 0.368664 0.081 Uiso 1 1 calc R U . . .
C71 C 0.1447(3) 0.4119(2) 0.51203(15) 0.0670(9) Uani 1 1 d . . . . .
H71 H 0.173501 0.390912 0.544488 0.080 Uiso 1 1 calc R U . . .
B3 B 0.6574(2) 0.3354(2) 0.40556(13) 0.0460(6) Uani 1 1 d D . . . .
C92 C 0.7159(3) 0.6379(3) 0.18984(17) 0.0748(10) Uani 1 1 d . . . . .
H92 H 0.710088 0.578781 0.207303 0.090 Uiso 1 1 calc R U . . .
B1 B 0.1918(3) 0.0926(2) 0.48132(14) 0.0521(7) Uani 1 1 d . . . . .
C89 C 0.7274(3) 0.7994(3) 0.1365(2) 0.0841(12) Uani 1 1 d . . . . .
H89 H 0.729037 0.855094 0.116371 0.101 Uiso 1 1 calc R U . . .
C90 C 0.8046(3) 0.7592(3) 0.1360(2) 0.0921(14) Uani 1 1 d . . . . .
H90 H 0.860203 0.787950 0.116247 0.111 Uiso 1 1 calc R U . . .
C93 C 0.3625(4) 0.0446(3) 0.0254(2) 0.0954(13) Uani 1 1 d . . . . .
H93A H 0.349262 0.002650 -0.008494 0.143 Uiso 1 1 calc R U . . .
H93B H 0.309138 0.018690 0.049027 0.143 Uiso 1 1 calc R U . . .
H93C H 0.427680 0.046677 0.045188 0.143 Uiso 1 1 calc R U . . .
B4 B 0.6396(3) 0.1626(3) 0.09797(19) 0.0675(10) Uani 1 1 d D . . . .
N28A N 0.0056(6) 0.8033(5) 0.3426(5) 0.178(3) Uani 0.78 1 d D U P C 1
C100 C -0.0217(5) 0.8676(5) 0.3469(4) 0.128(2) Uani 0.78 1 d D U P C 1
C99A C -0.0516(5) 0.9500(4) 0.3549(3) 0.109(2) Uani 0.78 1 d D U P C 1
H99A H -0.102879 0.951635 0.324773 0.164 Uiso 0.78 1 calc R U P C 1
H99B H 0.006811 1.008283 0.355435 0.164 Uiso 0.78 1 calc R U P C 1
H99C H -0.079770 0.947817 0.390253 0.164 Uiso 0.78 1 calc R U P C 1
N27B N 0.7912(8) 0.9983(10) 0.2547(5) 0.162(5) Uani 0.7 1 d D U P D 1
C98B C 0.7280(6) 1.0313(6) 0.2492(3) 0.109(3) Uani 0.7 1 d D U P D 1
C97B C 0.6474(6) 1.0727(5) 0.2444(3) 0.111(2) Uani 0.7 1 d D U P D 1
H97A H 0.643232 1.100192 0.208149 0.166 Uiso 0.7 1 calc R U P D 1
H97B H 0.659808 1.124128 0.273566 0.166 Uiso 0.7 1 calc R U P D 1
H97C H 0.583752 1.022232 0.248028 0.166 Uiso 0.7 1 calc R U P D 1
N27A N 0.9118(14) 0.8434(14) 0.2702(9) 0.137(6) Uani 0.3 1 d D U P E 2
C98A C 0.8679(15) 0.8979(14) 0.2707(8) 0.116(5) Uani 0.3 1 d D U P E 2
C97A C 0.817(2) 0.972(2) 0.2703(14) 0.138(9) Uani 0.3 1 d D U P E 2
H97D H 0.838416 1.015500 0.240861 0.207 Uiso 0.3 1 calc R U P E 2
H97E H 0.833853 1.008652 0.306057 0.207 Uiso 0.3 1 calc R U P E 2
H97F H 0.743784 0.940142 0.263708 0.207 Uiso 0.3 1 calc R U P E 2
F13B F 0.6923(10) 0.1276(10) 0.1555(6) 0.111(4) Uani 0.2 1 d D U P B 2
F11B F 0.6697(19) 0.334(2) 0.3522(6) 0.074(5) Uani 0.1 1 d D U P A 2
F10B F 0.5598(9) 0.2642(10) 0.4068(9) 0.067(5) Uani 0.1 1 d D U P A 2
F12B F 0.6433(17) 0.4186(11) 0.4157(9) 0.065(5) Uani 0.1 1 d D U P A 2
F15B F 0.5672(15) 0.1790(14) 0.1215(12) 0.062(5) Uani 0.2 1 d D U P B 2
F16B F 0.7204(16) 0.2353(15) 0.0881(9) 0.081(7) Uani 0.2 1 d D U P B 2
F14B F 0.6243(16) 0.0831(12) 0.0733(7) 0.112(6) Uani 0.2 1 d D U P B 2
F5A F 0.1663(3) 0.8953(2) 0.15138(14) 0.0776(9) Uani 0.8 1 d D . P F 1
F6A F 0.0523(6) 0.8893(6) 0.0796(3) 0.128(3) Uani 0.8 1 d D . P F 1
F8A F 0.0694(3) 0.7510(2) 0.11030(19) 0.0827(10) Uani 0.8 1 d D . P F 1
F7A F 0.1897(3) 0.8466(2) 0.06633(15) 0.0931(10) Uani 0.8 1 d D . P F 1
B2A B 0.1185(4) 0.8465(3) 0.1012(3) 0.0522(12) Uani 0.8 1 d D . P F 1
C99B C -0.007(2) 0.775(3) 0.3985(15) 0.133(9) Uani 0.22 1 d D U P G 2
H99D H -0.053362 0.758785 0.364191 0.200 Uiso 0.22 1 calc R U P G 2
H99E H -0.021658 0.719653 0.421920 0.200 Uiso 0.22 1 calc R U P G 2
H99F H 0.062509 0.790880 0.389714 0.200 Uiso 0.22 1 calc R U P G 2
C1A C -0.017(4) 0.841(3) 0.4214(18) 0.211(12) Uani 0.22 1 d D U P G 2
N28B N -0.025(4) 0.874(4) 0.4759(18) 0.267(14) Uani 0.22 1 d D U P G 2
F7B F 0.0635(13) 0.8177(13) 0.1663(7) 0.127(6) Uani 0.2 1 d D U P H 2
F5B F 0.0426(13) 0.8911(13) 0.0817(7) 0.048(4) Uani 0.2 1 d D U P H 2
B2B B 0.0938(16) 0.8411(15) 0.1153(9) 0.079(11) Uani 0.2 1 d D U P H 2
F6B F 0.1871(13) 0.9071(16) 0.1208(9) 0.144(8) Uani 0.2 1 d D U P H 2
F8B F 0.091(2) 0.7585(16) 0.0869(11) 0.162(11) Uani 0.2 1 d D U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 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 79.94(8) . . ?
N8 Fe0A N1 98.53(9) . . ?
N8 Fe0A N3 101.12(9) . . ?
N8 Fe0A N9 79.88(8) . . ?
N7 Fe0A N9 159.82(8) . . ?
N1 Fe0A N7 94.58(8) . . ?
N1 Fe0A N9 87.77(8) . . ?
N2 Fe0A N8 174.17(8) . . ?
N2 Fe0A N7 94.35(8) . . ?
N2 Fe0A N1 80.64(9) . . ?
N2 Fe0A N3 79.71(9) . . ?
N2 Fe0A N9 105.81(8) . . ?
N3 Fe0A N7 87.89(8) . . ?
N3 Fe0A N1 160.32(8) . . ?
N3 Fe0A N9 96.62(8) . . ?
N18 Fe0B N16 160.19(10) . . ?
N17 Fe0B N16 80.32(9) . . ?
N17 Fe0B N18 79.88(10) . . ?
N17 Fe0B N19 98.46(10) . . ?
N17 Fe0B N21 100.79(9) . . ?
N19 Fe0B N16 86.98(9) . . ?
N19 Fe0B N18 95.05(9) . . ?
N21 Fe0B N16 96.46(8) . . ?
N21 Fe0B N18 88.10(9) . . ?
N21 Fe0B N19 160.75(10) . . ?
N20 Fe0B N16 105.25(9) . . ?
N20 Fe0B N18 94.53(10) . . ?
N20 Fe0B N17 174.33(9) . . ?
N20 Fe0B N19 80.97(11) . . ?
N20 Fe0B N21 79.85(10) . . ?
N14 Fe0C N15 77.14(8) . . ?
N14 Fe0C N10 120.93(8) . . ?
N14 Fe0C N12 88.18(8) . . ?
N14 Fe0C N13 72.80(9) . . ?
N15 Fe0C N10 101.78(8) . . ?
N15 Fe0C N12 91.55(9) . . ?
N15 Fe0C N13 149.80(8) . . ?
N11 Fe0C N14 150.90(8) . . ?
N11 Fe0C N15 124.06(8) . . ?
N11 Fe0C N10 77.32(8) . . ?
N11 Fe0C N12 72.86(8) . . ?
N11 Fe0C N13 85.17(8) . . ?
N10 Fe0C N12 149.88(8) . . ?
N10 Fe0C N13 91.25(8) . . ?
N12 Fe0C N13 90.39(9) . . ?
C29 N8 Fe0A 120.08(16) . . ?
C29 N8 C33 119.8(2) . . ?
C33 N8 Fe0A 120.04(16) . . ?
C28 N7 Fe0A 114.54(15) . . ?
C24 N7 Fe0A 127.85(16) . . ?
C24 N7 C28 117.5(2) . . ?
C5 N1 Fe0A 114.56(17) . . ?
C1 N1 Fe0A 127.12(17) . . ?
C1 N1 C5 118.2(2) . . ?
C6 N2 Fe0A 118.76(17) . . ?
C6 N2 C10 121.0(2) . . ?
C10 N2 Fe0A 119.25(16) . . ?
C56 N14 Fe0C 116.69(16) . . ?
C56 N14 C52 120.7(2) . . ?
C52 N14 Fe0C 120.83(18) . . ?
N3 N4 H4 124.5 . . ?
N3 N4 C13 111.06(19) . . ?
C13 N4 H4 124.5 . . ?
N16 N15 Fe0C 140.25(15) . . ?
N16 N15 C57 106.6(2) . . ?
C57 N15 Fe0C 112.69(17) . . ?
N4 N3 Fe0A 138.89(15) . . ?
N4 N3 C11 105.9(2) . . ?
C11 N3 Fe0A 114.80(16) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.5(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.63(17) . . ?
C37 N11 Fe0C 116.99(16) . . ?
C37 N11 C41 120.5(2) . . ?
C14 N5 C18 117.9(2) . . ?
N15 N16 Fe0B 137.47(16) . . ?
N15 N16 C59 108.0(2) . . ?
C59 N16 Fe0B 112.58(17) . . ?
N9 N10 Fe0C 139.57(15) . . ?
N9 N10 C36 107.09(19) . . ?
C36 N10 Fe0C 112.11(15) . . ?
C69 N18 Fe0B 127.2(2) . . ?
C69 N18 C65 118.3(2) . . ?
C65 N18 Fe0B 114.37(19) . . ?
N10 N9 Fe0A 138.27(15) . . ?
N10 N9 C34 107.69(18) . . ?
C34 N9 Fe0A 112.17(15) . . ?
C60 N17 Fe0B 119.57(18) . . ?
C64 N17 Fe0B 120.1(2) . . ?
C64 N17 C60 120.3(2) . . ?
C74 N19 Fe0B 114.0(2) . . ?
C70 N19 Fe0B 126.9(2) . . ?
C70 N19 C74 118.8(3) . . ?
N22 N21 Fe0B 138.54(17) . . ?
N22 N21 C80 105.9(2) . . ?
C80 N21 Fe0B 115.26(18) . . ?
C83 N23 C87 118.9(2) . . ?
C79 N20 Fe0B 118.72(19) . . ?
C75 N20 Fe0B 118.7(2) . . ?
C75 N20 C79 121.6(3) . . ?
C42 N12 Fe0C 115.23(17) . . ?
C46 N12 Fe0C 126.88(18) . . ?
C46 N12 C42 117.9(2) . . ?
C51 N13 Fe0C 114.77(19) . . ?
C47 N13 Fe0C 127.35(18) . . ?
C47 N13 C51 117.4(3) . . ?
N3 C11 C10 114.2(2) . . ?
N3 C11 C12 110.1(2) . . ?
C12 C11 C10 135.7(2) . . ?
N2 C6 C5 111.8(2) . . ?
N2 C6 C7 120.5(2) . . ?
C7 C6 C5 127.6(2) . . ?
N2 C10 C11 110.97(19) . . ?
N2 C10 C9 121.2(2) . . ?
C9 C10 C11 127.8(2) . . ?
N8 C29 C28 111.4(2) . . ?
N8 C29 C30 121.3(2) . . ?
C30 C29 C28 127.2(2) . . ?
C23 N6 C19 118.4(3) . . ?
N5 C18 C19 116.5(2) . . ?
N5 C18 C17 122.0(2) . . ?
C17 C18 C19 121.4(2) . . ?
N7 C28 C29 113.6(2) . . ?
N7 C28 C27 122.4(2) . . ?
C27 C28 C29 124.0(2) . . ?
N9 C34 C33 115.6(2) . . ?
N9 C34 C35 110.9(2) . . ?
C35 C34 C33 133.5(2) . . ?
N7 C24 H24 118.6 . . ?
N7 C24 C25 122.8(2) . . ?
C25 C24 H24 118.6 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 H9 121.1 . . ?
N23 C83 C82 117.3(2) . . ?
N23 C83 C84 123.8(2) . . ?
C84 C83 C82 118.9(2) . . ?
N8 C33 C34 110.92(19) . . ?
N8 C33 C32 121.5(2) . . ?
C32 C33 C34 127.6(2) . . ?
N15 C57 C56 117.9(2) . . ?
N15 C57 C58 111.3(2) . . ?
C58 C57 C56 130.8(2) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(2) . . ?
C31 C30 H30 120.6 . . ?
N6 C19 C18 116.6(2) . . ?
N6 C19 C20 121.8(2) . . ?
C20 C19 C18 121.6(2) . . ?
N5 C14 C13 116.9(2) . . ?
N5 C14 C15 123.2(2) . . ?
C15 C14 C13 119.9(2) . . ?
N14 C56 C57 113.9(2) . . ?
N14 C56 C55 121.7(3) . . ?
C55 C56 C57 124.4(3) . . ?
C11 C12 H12 127.5 . . ?
C13 C12 C11 105.0(2) . . ?
C13 C12 H12 127.5 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.2(2) . . ?
C31 C32 H32 120.9 . . ?
N4 C13 C14 120.7(2) . . ?
N4 C13 C12 107.9(2) . . ?
C12 C13 C14 131.4(2) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 C28 118.8(2) . . ?
C26 C27 H27 120.6 . . ?
N26 C96 C95 179.2(3) . . ?
N11 C41 C42 114.0(2) . . ?
N11 C41 C40 120.7(2) . . ?
C40 C41 C42 125.4(2) . . ?
N13 C51 C52 115.0(2) . . ?
N13 C51 C50 121.7(3) . . ?
C50 C51 C52 123.3(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 128.3 . . ?
C36 C35 C34 103.4(2) . . ?
C36 C35 H35 128.3 . . ?
N23 C87 C88 117.2(2) . . ?
N23 C87 C86 120.7(3) . . ?
C86 C87 C88 122.2(3) . . ?
N16 C59 C58 110.5(2) . . ?
N16 C59 C60 115.4(2) . . ?
C58 C59 C60 134.1(2) . . ?
C57 C58 C59 103.6(2) . . ?
C57 C58 H58 128.2 . . ?
C59 C58 H58 128.2 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.7 . . ?
N1 C5 C6 113.6(2) . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 C6 124.6(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(2) . . ?
C2 C1 H1 118.7 . . ?
N10 C36 C35 110.9(2) . . ?
N10 C36 C37 118.3(2) . . ?
C35 C36 C37 130.8(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 H7 120.8 . . ?
N14 C52 C51 114.7(2) . . ?
N14 C52 C53 120.3(3) . . ?
C53 C52 C51 125.0(3) . . ?
N11 C37 C36 113.4(2) . . ?
N11 C37 C38 121.6(2) . . ?
C38 C37 C36 124.9(2) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
N17 C60 C59 110.7(2) . . ?
N17 C60 C61 120.8(3) . . ?
C61 C60 C59 128.5(3) . . ?
N21 C80 C79 113.6(2) . . ?
N21 C80 C81 109.9(2) . . ?
C81 C80 C79 136.5(3) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 C60 118.4(3) . . ?
C62 C61 H61 120.8 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.1(2) . . ?
C16 C15 H15 120.9 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.1 . . ?
C54 C55 C56 117.8(3) . . ?
C54 C55 H55 121.1 . . ?
N12 C42 C41 115.2(2) . . ?
N12 C42 C43 121.8(2) . . ?
C43 C42 C41 123.0(2) . . ?
C92 N24 C88 119.4(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.7(3) . . ?
C53 C54 H54 119.6 . . ?
N17 C64 C63 121.5(3) . . ?
N17 C64 C65 111.2(2) . . ?
C63 C64 C65 127.2(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.3(2) . . ?
C44 C43 H43 120.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.0(3) . . ?
C39 C38 H38 121.0 . . ?
N20 C79 C80 111.3(2) . . ?
N20 C79 C78 120.6(3) . . ?
C78 C79 C80 128.0(3) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 C64 118.5(3) . . ?
C62 C63 H63 120.7 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N18 C69 H69 119.0 . . ?
N18 C69 C68 121.9(3) . . ?
C68 C69 H69 119.0 . . ?
C80 C81 H81 127.3 . . ?
C82 C81 C80 105.3(2) . . ?
C82 C81 H81 127.3 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 120.0(2) . . ?
N22 C82 C81 107.4(2) . . ?
C81 C82 C83 132.5(2) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.8(3) . . ?
C54 C53 H53 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4A 120.6 . . ?
N24 C88 C87 117.2(2) . . ?
N24 C88 C89 119.7(3) . . ?
C89 C88 C87 122.9(3) . . ?
N18 C65 C64 113.9(2) . . ?
N18 C65 C66 121.6(3) . . ?
C66 C65 C64 124.5(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(2) . . ?
C45 C44 H44 120.3 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 118.9(3) . . ?
C39 C40 H40 120.5 . . ?
N19 C74 C75 113.4(3) . . ?
N19 C74 C73 121.2(3) . . ?
C73 C74 C75 125.5(3) . . ?
N19 C70 H70 119.0 . . ?
N19 C70 C71 122.0(3) . . ?
C71 C70 H70 119.0 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.2 . . ?
N20 C75 C74 112.1(3) . . ?
N20 C75 C76 119.5(3) . . ?
C76 C75 C74 128.3(3) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C83 C84 H84 121.7 . . ?
C85 C84 C83 116.7(3) . . ?
C85 C84 H84 121.7 . . ?
C50 C49 H49 120.4 . . ?
C50 C49 C48 119.1(3) . . ?
C48 C49 H49 120.4 . . ?
C21 C22 H22A 121.1 . . ?
C21 C22 C23 117.9(3) . . ?
C23 C22 H22A 121.1 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.7(3) . . ?
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 117.9 . . ?
N13 C47 C48 124.3(3) . . ?
C48 C47 H47 117.9 . . ?
C49 C48 C47 117.9(3) . . ?
C49 C48 H48 121.1 . . ?
C47 C48 H48 121.1 . . ?
N12 C46 H46 118.2 . . ?
N12 C46 C45 123.7(3) . . ?
C45 C46 H46 118.2 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 119.9(3) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.1(3) . . ?
C68 C67 H67 120.4 . . ?
N25 C94 C93 178.9(5) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 C74 119.1(3) . . ?
C72 C73 H73 120.5 . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.4(3) . . ?
C79 C78 H78 121.0 . . ?
C77 C78 C79 118.0(3) . . ?
C77 C78 H78 121.0 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.4(3) . . ?
C67 C68 H68 120.3 . . ?
C87 C86 C85 120.0(3) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
N6 C23 C22 123.5(3) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C73 C72 H72 120.1 . . ?
C71 C72 C73 119.7(3) . . ?
C71 C72 H72 120.1 . . ?
C44 C45 C46 118.0(3) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C92 C91 H91 121.3 . . ?
C90 C91 H91 121.3 . . ?
C90 C91 C92 117.5(3) . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 118.9(3) . . ?
C77 C76 H76 120.5 . . ?
C70 C71 H71 120.4 . . ?
C72 C71 C70 119.1(4) . . ?
C72 C71 H71 120.4 . . ?
F9 B3 F11A 111.3(2) . . ?
F9 B3 F12A 108.3(3) . . ?
F9 B3 F10B 103.6(8) . . ?
F11A B3 F12A 104.1(3) . . ?
F10A B3 F9 111.0(3) . . ?
F10A B3 F11A 114.9(3) . . ?
F10A B3 F12A 106.7(3) . . ?
F11B B3 F9 117.2(8) . . ?
F11B B3 F10B 103.0(16) . . ?
F12B B3 F9 121.6(9) . . ?
F12B B3 F11B 104.4(14) . . ?
F12B B3 F10B 104.9(12) . . ?
N24 C92 C91 123.5(3) . . ?
N24 C92 H92 118.3 . . ?
C91 C92 H92 118.3 . . ?
F2 B1 F4 109.1(2) . . ?
F2 B1 F1 109.4(3) . . ?
F4 B1 F1 107.1(2) . . ?
F3 B1 F2 110.5(3) . . ?
F3 B1 F4 111.5(3) . . ?
F3 B1 F1 109.2(3) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.2(3) . . ?
C90 C89 H89 119.9 . . ?
C91 C90 C89 119.6(3) . . ?
C91 C90 H90 120.2 . . ?
C89 C90 H90 120.2 . . ?
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 F13A 111.2(6) . . ?
F15A B4 F16A 107.6(5) . . ?
F13A B4 F16A 105.9(4) . . ?
F14A B4 F15A 114.1(5) . . ?
F14A B4 F13A 111.3(4) . . ?
F14A B4 F16A 106.2(4) . . ?
F15B B4 F13B 94.6(13) . . ?
F15B B4 F16B 121.3(13) . . ?
F16B B4 F13B 97.1(12) . . ?
F14B B4 F13B 92.3(10) . . ?
F14B B4 F15B 118.9(12) . . ?
F14B B4 F16B 117.8(13) . . ?
N28A C100 C99A 176.7(11) . . ?
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 177.9(10) . . ?
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 . . ?
N27A C98A C97A 177(2) . . ?
C98A C97A H97D 109.5 . . ?
C98A C97A H97E 109.5 . . ?
C98A C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
F6A B2A F5A 109.1(5) . . ?
F6A B2A F8A 110.1(6) . . ?
F6A B2A F7A 111.8(6) . . ?
F8A B2A F5A 109.0(5) . . ?
F7A B2A F5A 109.3(4) . . ?
F7A B2A F8A 107.4(4) . . ?
H99D C99B H99E 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C1A C99B H99D 109.5 . . ?
C1A C99B H99E 109.5 . . ?
C1A C99B H99F 109.5 . . ?
C99B C1A N28B 140(5) . . ?
F7B B2B F5B 118.4(16) . . ?
F6B B2B F7B 110.2(18) . . ?
F6B B2B F5B 99.3(17) . . ?
F6B B2B F8B 112(2) . . ?
F8B B2B F7B 108.6(18) . . ?
F8B B2B F5B 108(2) . . ?
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 1.9068(19) . ?
Fe0A N7 2.003(2) . ?
Fe0A N1 1.980(2) . ?
Fe0A N2 1.9056(19) . ?
Fe0A N3 1.973(2) . ?
Fe0A N9 2.0266(19) . ?
Fe0B N16 2.003(2) . ?
Fe0B N18 2.003(2) . ?
Fe0B N17 1.906(2) . ?
Fe0B N19 1.980(2) . ?
Fe0B N21 1.975(2) . ?
Fe0B N20 1.893(2) . ?
Fe0C N14 2.120(2) . ?
Fe0C N15 2.145(2) . ?
Fe0C N11 2.116(2) . ?
Fe0C N10 2.150(2) . ?
Fe0C N12 2.267(2) . ?
Fe0C N13 2.297(3) . ?
F2 B1 1.384(4) . ?
F4 B1 1.388(4) . ?
F9 B3 1.364(3) . ?
F1 B1 1.402(4) . ?
N8 C29 1.349(3) . ?
N8 C33 1.350(3) . ?
F3 B1 1.365(4) . ?
N7 C28 1.369(3) . ?
N7 C24 1.350(3) . ?
F11A B3 1.379(4) . ?
F15A B4 1.353(8) . ?
N1 C5 1.365(3) . ?
N1 C1 1.338(3) . ?
N2 C6 1.351(3) . ?
N2 C10 1.352(3) . ?
N14 C56 1.336(4) . ?
N14 C52 1.353(3) . ?
N4 H4 0.8800 . ?
N4 N3 1.337(3) . ?
N4 C13 1.354(3) . ?
N15 N16 1.356(3) . ?
N15 C57 1.373(3) . ?
F13A B4 1.363(7) . ?
N3 C11 1.360(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.338(3) . ?
N22 C82 1.356(3) . ?
N11 C41 1.346(3) . ?
N11 C37 1.341(3) . ?
N5 C18 1.354(3) . ?
N5 C14 1.341(3) . ?
N16 C59 1.366(3) . ?
F14A B4 1.335(5) . ?
N10 N9 1.353(3) . ?
N10 C36 1.375(3) . ?
N18 C69 1.349(4) . ?
N18 C65 1.363(4) . ?
N9 C34 1.363(3) . ?
F10A B3 1.347(3) . ?
N17 C60 1.357(3) . ?
N17 C64 1.346(4) . ?
N19 C74 1.370(4) . ?
N19 C70 1.336(4) . ?
N21 C80 1.349(3) . ?
F12A B3 1.399(4) . ?
N23 C83 1.324(3) . ?
N23 C87 1.357(3) . ?
N20 C79 1.363(4) . ?
N20 C75 1.348(4) . ?
N12 C42 1.350(3) . ?
N12 C46 1.333(4) . ?
N13 C51 1.359(3) . ?
N13 C47 1.332(4) . ?
N26 C96 1.135(4) . ?
C11 C10 1.445(3) . ?
C11 C12 1.393(4) . ?
C6 C5 1.459(4) . ?
C6 C7 1.396(3) . ?
C10 C9 1.394(3) . ?
C29 C28 1.472(3) . ?
C29 C30 1.381(3) . ?
N6 C19 1.338(4) . ?
N6 C23 1.336(4) . ?
C18 C19 1.498(3) . ?
C18 C17 1.387(4) . ?
C28 C27 1.390(3) . ?
C34 C33 1.449(3) . ?
C34 C35 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(4) . ?
C83 C82 1.479(4) . ?
C83 C84 1.408(3) . ?
C33 C32 1.392(3) . ?
C57 C56 1.461(4) . ?
C57 C58 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C19 C20 1.393(4) . ?
C14 C13 1.474(4) . ?
C14 C15 1.392(4) . ?
C56 C55 1.399(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(4) . ?
C96 C95 1.456(4) . ?
C41 C42 1.478(4) . ?
C41 C40 1.398(4) . ?
C51 C52 1.468(4) . ?
C51 C50 1.391(4) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C87 C88 1.488(4) . ?
C87 C86 1.382(4) . ?
C59 C58 1.386(4) . ?
C59 C60 1.448(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C5 C4 1.396(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(4) . ?
C36 C37 1.459(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C52 C53 1.402(4) . ?
C37 C38 1.403(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C60 C61 1.391(4) . ?
F16A B4 1.451(5) . ?
C80 C79 1.447(4) . ?
C80 C81 1.407(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.384(4) . ?
C42 C43 1.394(4) . ?
N24 C88 1.333(4) . ?
N24 C92 1.331(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.378(5) . ?
C64 C63 1.383(4) . ?
C64 C65 1.470(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C79 C78 1.390(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.383(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.393(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.365(4) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.382(4) . ?
C88 C89 1.388(4) . ?
N25 C94 1.134(5) . ?
C65 C66 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.380(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.383(4) . ?
C74 C75 1.455(5) . ?
C74 C73 1.391(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.392(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.378(5) . ?
C75 C76 1.403(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.379(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.383(4) . ?
C22 H22A 0.9500 . ?
C22 C23 1.385(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.372(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.388(4) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.390(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.383(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(6) . ?
C94 C93 1.450(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.378(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(5) . ?
C77 C76 1.379(6) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.372(6) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.380(5) . ?
C91 C90 1.358(6) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.328(13) . ?
B3 F10B 1.444(12) . ?
B3 F12B 1.302(11) . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.378(5) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.678(13) . ?
B4 F15B 1.30(2) . ?
B4 F16B 1.339(15) . ?
B4 F14B 1.234(16) . ?
N28A C100 1.117(6) . ?
C100 C99A 1.397(7) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.127(7) . ?
C98B C97B 1.430(8) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.141(8) . ?
C98A C97A 1.456(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5A B2A 1.394(6) . ?
F6A B2A 1.338(7) . ?
F8A B2A 1.380(6) . ?
F7A B2A 1.376(8) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.14(2) . ?
C1A N28B 1.43(2) . ?
F7B B2B 1.373(18) . ?
F5B B2B 1.390(19) . ?
B2B F6B 1.355(19) . ?
B2B F8B 1.357(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N8 C29 C28 2.1(3) . . . . ?
Fe0A N8 C29 C30 179.20(19) . . . . ?
Fe0A N8 C33 C34 0.3(3) . . . . ?
Fe0A N8 C33 C32 -179.21(19) . . . . ?
Fe0A N7 C28 C29 -6.8(3) . . . . ?
Fe0A N7 C28 C27 173.4(2) . . . . ?
Fe0A N7 C24 C25 -173.32(19) . . . . ?
Fe0A N1 C5 C6 -7.2(3) . . . . ?
Fe0A N1 C5 C4 173.68(19) . . . . ?
Fe0A N1 C1 C2 -174.19(19) . . . . ?
Fe0A N2 C6 C5 -7.0(3) . . . . ?
Fe0A N2 C6 C7 169.01(18) . . . . ?
Fe0A N2 C10 C11 9.0(2) . . . . ?
Fe0A N2 C10 C9 -167.78(18) . . . . ?
Fe0A N3 C11 C10 -6.3(2) . . . . ?
Fe0A N3 C11 C12 172.42(15) . . . . ?
Fe0A N9 C34 C33 -13.0(3) . . . . ?
Fe0A N9 C34 C35 165.88(16) . . . . ?
Fe0B N16 C59 C58 165.14(16) . . . . ?
Fe0B N16 C59 C60 -13.4(3) . . . . ?
Fe0B N18 C69 C68 -175.0(2) . . . . ?
Fe0B N18 C65 C64 -6.3(3) . . . . ?
Fe0B N18 C65 C66 174.8(2) . . . . ?
Fe0B N17 C60 C59 -0.3(3) . . . . ?
Fe0B N17 C60 C61 179.86(19) . . . . ?
Fe0B N17 C64 C63 -179.43(19) . . . . ?
Fe0B N17 C64 C65 3.1(3) . . . . ?
Fe0B N19 C74 C75 -8.1(3) . . . . ?
Fe0B N19 C74 C73 171.5(2) . . . . ?
Fe0B N19 C70 C71 -170.7(2) . . . . ?
Fe0B N21 C80 C79 -6.7(3) . . . . ?
Fe0B N21 C80 C81 173.16(16) . . . . ?
Fe0B N20 C79 C80 9.5(3) . . . . ?
Fe0B N20 C79 C78 -168.1(2) . . . . ?
Fe0B N20 C75 C74 -7.4(3) . . . . ?
Fe0B N20 C75 C76 168.7(2) . . . . ?
Fe0C N14 C56 C57 -14.4(3) . . . . ?
Fe0C N14 C56 C55 162.49(19) . . . . ?
Fe0C N14 C52 C51 15.9(3) . . . . ?
Fe0C N14 C52 C53 -163.22(19) . . . . ?
Fe0C N15 N16 Fe0B 28.1(4) . . . . ?
Fe0C N15 N16 C59 -169.97(18) . . . . ?
Fe0C N15 C57 C56 -6.0(3) . . . . ?
Fe0C N15 C57 C58 173.41(16) . . . . ?
Fe0C N11 C41 C42 16.4(3) . . . . ?
Fe0C N11 C41 C40 -164.3(2) . . . . ?
Fe0C N11 C37 C36 -13.2(3) . . . . ?
Fe0C N11 C37 C38 163.9(2) . . . . ?
Fe0C N10 N9 Fe0A 33.4(4) . . . . ?
Fe0C N10 N9 C34 -164.26(19) . . . . ?
Fe0C N10 C36 C35 169.36(16) . . . . ?
Fe0C N10 C36 C37 -10.5(3) . . . . ?
Fe0C N12 C42 C41 -2.9(3) . . . . ?
Fe0C N12 C42 C43 178.9(2) . . . . ?
Fe0C N12 C46 C45 179.7(3) . . . . ?
Fe0C N13 C51 C52 6.6(3) . . . . ?
Fe0C N13 C51 C50 -171.8(2) . . . . ?
Fe0C N13 C47 C48 169.7(2) . . . . ?
N8 C29 C28 N7 3.2(3) . . . . ?
N8 C29 C28 C27 -177.0(2) . . . . ?
N8 C29 C30 C31 0.0(4) . . . . ?
N8 C33 C32 C31 0.0(4) . . . . ?
N7 C28 C27 C26 1.1(4) . . . . ?
N7 C24 C25 C26 0.0(4) . . . . ?
N1 C5 C4 C3 1.2(4) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
N2 C6 C5 N1 9.0(3) . . . . ?
N2 C6 C5 C4 -171.9(2) . . . . ?
N2 C6 C7 C8 -1.4(4) . . . . ?
N2 C10 C9 C8 -0.9(4) . . . . ?
N14 C56 C55 C54 1.8(4) . . . . ?
N14 C52 C53 C54 0.9(4) . . . . ?
N4 N3 C11 C10 179.51(18) . . . . ?
N4 N3 C11 C12 -1.8(2) . . . . ?
N15 N16 C59 C58 -1.7(3) . . . . ?
N15 N16 C59 C60 179.78(19) . . . . ?
N15 C57 C56 N14 13.6(3) . . . . ?
N15 C57 C56 C55 -163.2(2) . . . . ?
N15 C57 C58 C59 -0.4(3) . . . . ?
N3 N4 C13 C14 179.3(2) . . . . ?
N3 N4 C13 C12 -0.6(3) . . . . ?
N3 C11 C10 N2 -1.3(3) . . . . ?
N3 C11 C10 C9 175.1(2) . . . . ?
N3 C11 C12 C13 1.4(3) . . . . ?
N22 N21 C80 C79 178.8(2) . . . . ?
N22 N21 C80 C81 -1.3(3) . . . . ?
N11 C41 C42 N12 -8.0(4) . . . . ?
N11 C41 C42 C43 170.2(2) . . . . ?
N11 C41 C40 C39 1.4(4) . . . . ?
N11 C37 C38 C39 0.6(4) . . . . ?
N5 C18 C19 N6 -10.9(3) . . . . ?
N5 C18 C19 C20 169.0(2) . . . . ?
N5 C18 C17 C16 -0.9(4) . . . . ?
N5 C14 C13 N4 30.9(3) . . . . ?
N5 C14 C13 C12 -149.2(3) . . . . ?
N5 C14 C15 C16 -2.4(4) . . . . ?
N16 Fe0B N20 C79 -104.36(19) . . . . ?
N16 Fe0B N20 C75 86.8(2) . . . . ?
N16 N15 C57 C56 179.93(19) . . . . ?
N16 N15 C57 C58 -0.6(3) . . . . ?
N16 C59 C58 C57 1.3(3) . . . . ?
N16 C59 C60 N17 9.2(3) . . . . ?
N16 C59 C60 C61 -171.0(2) . . . . ?
N10 N9 C34 C33 179.6(2) . . . . ?
N10 N9 C34 C35 -1.5(3) . . . . ?
N10 C36 C37 N11 15.9(3) . . . . ?
N10 C36 C37 C38 -161.1(3) . . . . ?
N18 Fe0B N20 C79 76.89(19) . . . . ?
N18 Fe0B N20 C75 -91.9(2) . . . . ?
N18 C69 C68 C67 1.0(5) . . . . ?
N18 C65 C66 C67 0.6(4) . . . . ?
N9 N10 C36 C35 -0.5(3) . . . . ?
N9 N10 C36 C37 179.7(2) . . . . ?
N9 C34 C33 N8 8.7(3) . . . . ?
N9 C34 C33 C32 -171.8(2) . . . . ?
N9 C34 C35 C36 1.1(3) . . . . ?
N17 C60 C61 C62 -0.3(4) . . . . ?
N17 C64 C63 C62 -0.6(4) . . . . ?
N17 C64 C65 N18 2.4(3) . . . . ?
N17 C64 C65 C66 -178.8(3) . . . . ?
N19 Fe0B N20 C79 171.3(2) . . . . ?
N19 Fe0B N20 C75 2.50(19) . . . . ?
N19 C74 C75 N20 9.9(3) . . . . ?
N19 C74 C75 C76 -165.8(3) . . . . ?
N19 C74 C73 C72 0.5(4) . . . . ?
N19 C70 C71 C72 -0.4(5) . . . . ?
N21 Fe0B N20 C79 -10.36(18) . . . . ?
N21 Fe0B N20 C75 -179.2(2) . . . . ?
N21 N22 C82 C83 -179.4(2) . . . . ?
N21 N22 C82 C81 0.3(3) . . . . ?
N21 C80 C79 N20 -1.4(3) . . . . ?
N21 C80 C79 C78 176.0(3) . . . . ?
N21 C80 C81 C82 1.5(3) . . . . ?
N23 C83 C82 N22 32.5(3) . . . . ?
N23 C83 C82 C81 -147.1(3) . . . . ?
N23 C83 C84 C85 -1.6(4) . . . . ?
N23 C87 C88 N24 1.3(4) . . . . ?
N23 C87 C88 C89 176.9(3) . . . . ?
N23 C87 C86 C85 -1.3(5) . . . . ?
N20 C79 C78 C77 -0.7(4) . . . . ?
N20 C75 C76 C77 -0.5(4) . . . . ?
N12 C42 C43 C44 2.1(4) . . . . ?
N12 C46 C45 C44 0.2(6) . . . . ?
N13 C51 C52 N14 -14.2(3) . . . . ?
N13 C51 C52 C53 164.9(3) . . . . ?
N13 C51 C50 C49 0.9(5) . . . . ?
N13 C47 C48 C49 1.2(5) . . . . ?
C11 C10 C9 C8 -177.0(2) . . . . ?
C11 C12 C13 N4 -0.5(3) . . . . ?
C11 C12 C13 C14 179.6(2) . . . . ?
C6 N2 C10 C11 177.3(2) . . . . ?
C6 N2 C10 C9 0.5(3) . . . . ?
C6 C5 C4 C3 -177.8(2) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C10 N2 C6 C5 -175.34(19) . . . . ?
C10 N2 C6 C7 0.6(3) . . . . ?
C10 C11 C12 C13 179.7(3) . . . . ?
C10 C9 C8 C7 0.1(4) . . . . ?
C29 N8 C33 C34 178.5(2) . . . . ?
C29 N8 C33 C32 -1.0(4) . . . . ?
C29 C28 C27 C26 -178.7(2) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
N6 C19 C20 C21 -2.1(4) . . . . ?
C18 N5 C14 C13 -177.5(2) . . . . ?
C18 N5 C14 C15 2.2(4) . . . . ?
C18 C19 C20 C21 178.0(2) . . . . ?
C18 C17 C16 C15 0.6(4) . . . . ?
C28 N7 C24 C25 1.9(4) . . . . ?
C28 C29 C30 C31 176.6(2) . . . . ?
C28 C27 C26 C25 0.8(4) . . . . ?
C34 C33 C32 C31 -179.4(2) . . . . ?
C34 C35 C36 N10 -0.4(3) . . . . ?
C34 C35 C36 C37 179.4(3) . . . . ?
C24 N7 C28 C29 177.4(2) . . . . ?
C24 N7 C28 C27 -2.4(4) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C83 N23 C87 C88 179.6(2) . . . . ?
C83 N23 C87 C86 -1.3(4) . . . . ?
C83 C84 C85 C86 -1.1(5) . . . . ?
C33 N8 C29 C28 -176.1(2) . . . . ?
C33 N8 C29 C30 1.0(4) . . . . ?
C33 C34 C35 C36 179.8(3) . . . . ?
C33 C32 C31 C30 1.0(4) . . . . ?
C57 N15 N16 Fe0B -160.50(18) . . . . ?
C57 N15 N16 C59 1.4(2) . . . . ?
C57 C56 C55 C54 178.4(2) . . . . ?
C30 C29 C28 N7 -173.7(2) . . . . ?
C30 C29 C28 C27 6.1(4) . . . . ?
C19 N6 C23 C22 1.5(5) . . . . ?
C19 C18 C17 C16 179.1(3) . . . . ?
C19 C20 C21 C22 2.3(4) . . . . ?
C14 N5 C18 C19 179.6(2) . . . . ?
C14 N5 C18 C17 -0.5(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C56 N14 C52 C51 -179.9(2) . . . . ?
C56 N14 C52 C53 1.0(4) . . . . ?
C56 C57 C58 C59 179.0(2) . . . . ?
C56 C55 C54 C53 0.1(4) . . . . ?
C12 C11 C10 N2 -179.6(2) . . . . ?
C12 C11 C10 C9 -3.1(4) . . . . ?
C13 N4 N3 Fe0A -170.53(18) . . . . ?
C13 N4 N3 C11 1.5(2) . . . . ?
C13 C14 C15 C16 177.2(2) . . . . ?
C41 N11 C37 C36 -177.8(2) . . . . ?
C41 N11 C37 C38 -0.7(4) . . . . ?
C41 C42 C43 C44 -175.9(3) . . . . ?
C41 C40 C39 C38 -1.4(5) . . . . ?
C51 N13 C47 C48 -2.0(5) . . . . ?
C51 C52 C53 C54 -178.2(3) . . . . ?
C51 C50 C49 C48 -1.7(5) . . . . ?
C35 C34 C33 N8 -169.9(3) . . . . ?
C35 C34 C33 C32 9.6(5) . . . . ?
C35 C36 C37 N11 -163.9(3) . . . . ?
C35 C36 C37 C38 19.1(4) . . . . ?
C87 N23 C83 C82 -176.3(2) . . . . ?
C87 N23 C83 C84 2.8(4) . . . . ?
C87 C88 C89 C90 -179.7(4) . . . . ?
C59 C60 C61 C62 179.9(2) . . . . ?
C58 C57 C56 N14 -165.7(2) . . . . ?
C58 C57 C56 C55 17.5(4) . . . . ?
C58 C59 C60 N17 -168.9(3) . . . . ?
C58 C59 C60 C61 11.0(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
C5 C6 C7 C8 173.9(2) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C21 C22 C23 N6 -1.3(6) . . . . ?
C1 N1 C5 C6 177.1(2) . . . . ?
C1 N1 C5 C4 -2.1(3) . . . . ?
C1 C2 C3 C4 -1.8(4) . . . . ?
C36 N10 N9 Fe0A -161.09(19) . . . . ?
C36 N10 N9 C34 1.2(3) . . . . ?
C36 C37 C38 C39 177.4(3) . . . . ?
C7 C6 C5 N1 -166.7(2) . . . . ?
C7 C6 C5 C4 12.5(4) . . . . ?
C52 N14 C56 C57 -179.3(2) . . . . ?
C52 N14 C56 C55 -2.3(4) . . . . ?
C52 C51 C50 C49 -177.4(3) . . . . ?
C37 N11 C41 C42 -179.6(2) . . . . ?
C37 N11 C41 C40 -0.4(4) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C60 N17 C64 C63 1.7(4) . . . . ?
C60 N17 C64 C65 -175.8(2) . . . . ?
C60 C59 C58 C57 179.4(3) . . . . ?
C60 C61 C62 C63 1.4(4) . . . . ?
C80 C79 C78 C77 -177.8(3) . . . . ?
C80 C81 C82 N22 -1.1(3) . . . . ?
C80 C81 C82 C83 178.6(3) . . . . ?
C15 C14 C13 N4 -148.7(2) . . . . ?
C15 C14 C13 C12 31.1(4) . . . . ?
C55 C54 C53 C52 -1.4(4) . . . . ?
C42 N12 C46 C45 1.5(5) . . . . ?
C42 C41 C40 C39 -179.4(3) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
N24 C88 C89 C90 -4.2(7) . . . . ?
C64 N17 C60 C59 178.6(2) . . . . ?
C64 N17 C60 C61 -1.3(4) . . . . ?
C64 C63 C62 C61 -1.0(4) . . . . ?
C64 C65 C66 C67 -178.2(3) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C79 N20 C75 C74 -175.9(2) . . . . ?
C79 N20 C75 C76 0.2(4) . . . . ?
C79 C80 C81 C82 -178.7(3) . . . . ?
C63 C64 C65 N18 -175.0(3) . . . . ?
C63 C64 C65 C66 3.9(4) . . . . ?
C69 N18 C65 C64 177.9(2) . . . . ?
C69 N18 C65 C66 -1.0(4) . . . . ?
C81 C80 C79 N20 178.8(3) . . . . ?
C81 C80 C79 C78 -3.9(5) . . . . ?
C82 N22 N21 Fe0B -171.81(19) . . . . ?
C82 N22 N21 C80 0.6(3) . . . . ?
C82 C83 C84 C85 177.5(3) . . . . ?
C88 C87 C86 C85 177.8(3) . . . . ?
C88 N24 C92 C91 1.6(7) . . . . ?
C88 C89 C90 C91 1.5(8) . . . . ?
C65 N18 C69 C68 0.2(4) . . . . ?
C65 C64 C63 C62 176.5(3) . . . . ?
C65 C66 C67 C68 0.7(5) . . . . ?
C17 C18 C19 N6 169.1(3) . . . . ?
C17 C18 C19 C20 -11.0(4) . . . . ?
C40 C41 C42 N12 172.8(3) . . . . ?
C40 C41 C42 C43 -9.0(4) . . . . ?
C74 N19 C70 C71 2.6(4) . . . . ?
C74 C75 C76 C77 174.9(3) . . . . ?
C74 C73 C72 C71 1.7(5) . . . . ?
C70 N19 C74 C75 177.7(2) . . . . ?
C70 N19 C74 C73 -2.6(4) . . . . ?
C50 C51 C52 N14 164.1(3) . . . . ?
C50 C51 C52 C53 -16.8(4) . . . . ?
C50 C49 C48 C47 0.7(5) . . . . ?
C75 N20 C79 C80 177.9(2) . . . . ?
C75 N20 C79 C78 0.4(4) . . . . ?
C75 C74 C73 C72 -179.9(3) . . . . ?
C84 C83 C82 N22 -146.7(3) . . . . ?
C84 C83 C82 C81 33.7(4) . . . . ?
C84 C85 C86 C87 2.5(5) . . . . ?
C66 C67 C68 C69 -1.4(5) . . . . ?
C47 N13 C51 C52 179.3(2) . . . . ?
C47 N13 C51 C50 0.9(4) . . . . ?
C46 N12 C42 C41 175.5(3) . . . . ?
C46 N12 C42 C43 -2.7(4) . . . . ?
C73 C74 C75 N20 -169.7(3) . . . . ?
C73 C74 C75 C76 14.6(5) . . . . ?
C73 C72 C71 C70 -1.8(5) . . . . ?
C78 C77 C76 C75 0.2(5) . . . . ?
C86 C87 C88 N24 -177.7(3) . . . . ?
C86 C87 C88 C89 -2.2(5) . . . . ?
C23 N6 C19 C18 -179.8(3) . . . . ?
C23 N6 C19 C20 0.3(4) . . . . ?
C76 C77 C78 C79 0.4(5) . . . . ?
C92 N24 C88 C87 178.4(3) . . . . ?
C92 N24 C88 C89 2.7(6) . . . . ?
C92 C91 C90 C89 2.6(7) . . . . ?
C90 C91 C92 N24 -4.3(7) . . . . ?
