#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713855.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_7713855
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             2023-06-12
_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      22.648
_cell_measurement_theta_min      1.290
_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 0.900
_diffrn_measured_fraction_theta_max 0.897
_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  0.0151
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62278
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.648
_diffrn_reflns_theta_min         1.290
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.389
_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         2.047
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1483
_refine_ls_number_reflns         16815
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0530
_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)+(0.0903P)²+3.7710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16189
_reflns_number_total             16815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_100k
_cod_original_cell_volume        4667.1(18)
_cod_database_code               7713855
_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.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.966
_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
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(F13B) \\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
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(0.8) C100(0.8) C99A(0.8) H99A(0.8) H99B(0.8) H99C(0.8)
 N27B(0.75) C98B(0.75) C97B(0.75) H97A(0.75) H97B(0.75) H97C(0.75) N27A(0.25)
 C98A(0.25) C97A(0.25) H97D(0.25) H97E(0.25) H97F(0.25) F13B(0.2) F11B(0.1)
 F10B(0.1) F12B(0.1) F15B(0.2) F16B(0.2) F14B(0.2) C99B(0.2) H99D(0.2)
 H99E(0.2) H99F(0.2) C1A(0.2) N28B(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 0.33363(2) 0.42012(2) 0.14904(2) 0.03118(9) Uani 1 1 d . . . . .
Fe0B Fe 0.24487(3) 0.57928(3) 0.37507(2) 0.03668(10) Uani 1 1 d . . . . .
Fe0C Fe 0.09593(3) 0.30350(2) 0.26645(2) 0.03541(10) Uani 1 1 d . . . . .
F2 F 0.13444(13) 0.05036(12) 0.43194(7) 0.0527(4) Uani 1 1 d . . . . .
F4 F 0.17011(14) 0.02547(13) 0.52235(8) 0.0559(4) Uani 1 1 d . . . . .
F9 F 0.72017(17) 0.30100(17) 0.44104(8) 0.0688(6) Uani 1 1 d D . . . .
F1 F 0.29365(15) 0.11453(15) 0.47575(9) 0.0676(5) Uani 1 1 d . . . . .
N8 N 0.33677(15) 0.53480(14) 0.11149(8) 0.0335(4) Uani 1 1 d . . . . .
F3 F 0.1702(2) 0.17557(15) 0.49645(10) 0.0815(7) Uani 1 1 d . . . . .
N7 N 0.45775(15) 0.43765(14) 0.11118(8) 0.0337(4) Uani 1 1 d . . . . .
F11A F 0.61415(19) 0.26977(17) 0.36086(11) 0.0649(6) Uani 0.9 1 d D . P A 1
F15A F 0.5753(5) 0.1765(6) 0.1330(4) 0.086(2) Uani 0.8 1 d D . P B 1
N1 N 0.24427(15) 0.32320(15) 0.09227(9) 0.0358(4) Uani 1 1 d . . . . .
N2 N 0.34065(15) 0.30413(14) 0.18224(9) 0.0344(4) Uani 1 1 d . . . . .
N14 N 0.16332(16) 0.19146(15) 0.27800(10) 0.0394(5) Uani 1 1 d . . . . .
N4 N 0.47285(15) 0.56291(14) 0.24269(8) 0.0341(4) Uani 1 1 d . . . . .
H4 H 0.465232 0.617965 0.231768 0.041 Uiso 1 1 calc R U . . .
N15 N 0.22208(15) 0.36894(15) 0.32769(9) 0.0356(4) Uani 1 1 d . . . . .
F13A F 0.7279(4) 0.2358(4) 0.1037(3) 0.0863(19) Uani 0.8 1 d D . P B 1
N3 N 0.42312(15) 0.47565(14) 0.21774(8) 0.0337(4) Uani 1 1 d . . . . .
N22 N 0.35602(16) 0.68735(15) 0.28006(9) 0.0370(4) Uani 1 1 d . . . . .
H22 H 0.418002 0.688559 0.291705 0.044 Uiso 1 1 calc R U . . .
N11 N -0.03358(15) 0.34993(15) 0.25377(9) 0.0374(4) Uani 1 1 d . . . . .
N5 N 0.56307(16) 0.71745(15) 0.32435(9) 0.0372(4) Uani 1 1 d . . . . .
N16 N 0.27355(16) 0.45665(15) 0.35366(9) 0.0369(4) Uani 1 1 d . . . . .
F14A F 0.6553(3) 0.0753(2) 0.10075(16) 0.0692(11) Uani 0.8 1 d D . P B 1
N10 N 0.12933(15) 0.39875(15) 0.19995(8) 0.0347(4) Uani 1 1 d . . . . .
N18 N 0.26318(18) 0.71032(16) 0.41116(9) 0.0440(5) Uani 1 1 d . . . . .
N9 N 0.20824(15) 0.44420(14) 0.17260(8) 0.0344(4) Uani 1 1 d . . . . .
F10A F 0.5897(2) 0.3605(3) 0.43359(11) 0.0804(8) Uani 0.9 1 d D . P A 1
N17 N 0.37754(17) 0.60620(16) 0.41286(9) 0.0412(5) Uani 1 1 d . . . . .
N19 N 0.16800(18) 0.50595(16) 0.43238(10) 0.0440(5) Uani 1 1 d . . . . .
N21 N 0.27512(16) 0.64324(15) 0.30544(9) 0.0380(4) Uani 1 1 d . . . . .
F12A F 0.71631(17) 0.41878(18) 0.38318(11) 0.0743(6) Uani 0.9 1 d D . P A 1
N23 N 0.48604(16) 0.74801(15) 0.19698(9) 0.0392(4) Uani 1 1 d . . . . .
N20 N 0.11274(17) 0.56354(17) 0.34142(10) 0.0436(5) Uani 1 1 d . . . . .
N12 N -0.00360(17) 0.24016(17) 0.33268(11) 0.0463(5) Uani 1 1 d . . . . .
N13 N 0.00628(17) 0.17562(16) 0.20519(10) 0.0440(5) Uani 1 1 d . . . . .
N26 N -0.11650(19) 0.51081(19) 0.03985(12) 0.0536(6) Uani 1 1 d . . . . .
C11 C 0.45452(18) 0.41035(17) 0.24780(10) 0.0348(5) Uani 1 1 d . . . . .
C6 C 0.29132(19) 0.21790(18) 0.15479(11) 0.0378(5) Uani 1 1 d . . . . .
C10 C 0.40802(18) 0.31039(17) 0.22724(10) 0.0351(5) Uani 1 1 d . . . . .
C29 C 0.41460(18) 0.57683(17) 0.08295(10) 0.0353(5) Uani 1 1 d . . . . .
N6 N 0.49309(19) 0.87260(18) 0.32291(11) 0.0515(6) Uani 1 1 d . . . . .
C18 C 0.62194(19) 0.79947(18) 0.35313(11) 0.0388(5) Uani 1 1 d . . . . .
C28 C 0.48707(18) 0.52173(17) 0.08441(10) 0.0347(5) Uani 1 1 d . . . . .
C34 C 0.18299(18) 0.51469(17) 0.14372(10) 0.0347(5) Uani 1 1 d . . . . .
C24 C 0.51758(18) 0.38008(18) 0.11231(10) 0.0365(5) Uani 1 1 d . . . . .
H24 H 0.497105 0.320364 0.129692 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4290(2) 0.22811(19) 0.24659(11) 0.0405(5) Uani 1 1 d . . . . .
H9 H 0.476778 0.232695 0.278030 0.049 Uiso 1 1 calc R U . . .
C83 C 0.40851(19) 0.78149(18) 0.20002(10) 0.0379(5) Uani 1 1 d . . . . .
C33 C 0.25959(18) 0.57240(17) 0.11208(10) 0.0347(5) Uani 1 1 d . . . . .
C57 C 0.27635(19) 0.30708(19) 0.34246(11) 0.0387(5) Uani 1 1 d . . . . .
C30 C 0.4185(2) 0.65966(18) 0.05483(10) 0.0387(5) Uani 1 1 d . . . . .
H30 H 0.473935 0.688973 0.035051 0.046 Uiso 1 1 calc R U . . .
C19 C 0.57821(19) 0.88205(18) 0.35626(11) 0.0397(5) Uani 1 1 d . . . . .
C14 C 0.60008(19) 0.64243(18) 0.32049(11) 0.0384(5) Uani 1 1 d . . . . .
C56 C 0.23694(19) 0.20643(19) 0.31989(11) 0.0397(5) Uani 1 1 d . . . . .
C12 C 0.52724(19) 0.45831(18) 0.29134(10) 0.0373(5) Uani 1 1 d . . . . .
H12 H 0.562545 0.430240 0.318077 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2588(2) 0.65511(18) 0.08470(11) 0.0390(5) Uani 1 1 d . . . . .
H32 H 0.204154 0.680911 0.085548 0.047 Uiso 1 1 calc R U . . .
C13 C 0.53656(19) 0.55541(18) 0.28701(10) 0.0372(5) Uani 1 1 d . . . . .
C27 C 0.57687(19) 0.55074(19) 0.06071(11) 0.0410(5) Uani 1 1 d . . . . .
H27 H 0.595904 0.610241 0.043010 0.049 Uiso 1 1 calc R U . . .
C96 C -0.1021(2) 0.4376(2) 0.03785(12) 0.0456(6) Uani 1 1 d . . . . .
C41 C -0.11554(19) 0.30831(19) 0.27911(11) 0.0407(5) Uani 1 1 d . . . . .
C51 C 0.0395(2) 0.09654(19) 0.20778(13) 0.0452(6) Uani 1 1 d . . . . .
C31 C 0.3395(2) 0.69907(18) 0.05615(11) 0.0412(5) Uani 1 1 d . . . . .
H31 H 0.341094 0.756178 0.037426 0.049 Uiso 1 1 calc R U . . .
C35 C 0.08600(19) 0.51420(18) 0.15089(10) 0.0367(5) Uani 1 1 d . . . . .
H35 H 0.049564 0.554627 0.135171 0.044 Uiso 1 1 calc R U . . .
C87 C 0.5624(2) 0.79697(19) 0.16856(11) 0.0421(5) Uani 1 1 d . . . . .
C59 C 0.35906(19) 0.44840(19) 0.38270(11) 0.0392(5) Uani 1 1 d . . . . .
C58 C 0.36239(19) 0.3540(2) 0.37710(11) 0.0414(6) Uani 1 1 d . . . . .
H58 H 0.412397 0.327875 0.393388 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6239(2) 0.96371(19) 0.39212(12) 0.0440(6) Uani 1 1 d . . . . .
H20 H 0.683020 0.968050 0.416314 0.053 Uiso 1 1 calc R U . . .
C5 C 0.22852(19) 0.22863(18) 0.10500(11) 0.0388(5) Uani 1 1 d . . . . .
C21 C 0.5812(2) 1.03873(19) 0.39182(12) 0.0457(6) Uani 1 1 d . . . . .
H21 H 0.612274 1.096124 0.414990 0.055 Uiso 1 1 calc R U . . .
C1 C 0.19384(19) 0.34065(19) 0.04594(11) 0.0405(5) Uani 1 1 d . . . . .
H1 H 0.205168 0.406001 0.036401 0.049 Uiso 1 1 calc R U . . .
C36 C 0.05498(18) 0.44072(18) 0.18640(10) 0.0366(5) Uani 1 1 d . . . . .
C7 C 0.3078(2) 0.13254(18) 0.17281(12) 0.0430(6) Uani 1 1 d . . . . .
H7 H 0.271961 0.071477 0.154131 0.052 Uiso 1 1 calc R U . . .
C52 C 0.1187(2) 0.10187(19) 0.25311(12) 0.0426(6) Uani 1 1 d . . . . .
C37 C -0.03975(19) 0.40422(18) 0.21034(11) 0.0378(5) Uani 1 1 d . . . . .
C25 C 0.60772(19) 0.4044(2) 0.08917(11) 0.0409(5) Uani 1 1 d . . . . .
H25 H 0.648202 0.362228 0.090908 0.049 Uiso 1 1 calc R U . . .
C60 C 0.4239(2) 0.5364(2) 0.41310(11) 0.0423(6) Uani 1 1 d . . . . .
F16A F 0.5937(2) 0.1639(3) 0.04126(13) 0.0886(9) Uani 0.8 1 d D . P B 1
C80 C 0.1954(2) 0.6570(2) 0.27448(11) 0.0419(5) Uani 1 1 d . . . . .
C61 C 0.5205(2) 0.5537(2) 0.44000(12) 0.0492(6) Uani 1 1 d . . . . .
H61 H 0.552882 0.504718 0.440255 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6945(2) 0.6446(2) 0.34637(12) 0.0447(6) Uani 1 1 d . . . . .
H15 H 0.717407 0.589378 0.344036 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3778(2) 0.13913(19) 0.21855(12) 0.0446(6) Uani 1 1 d . . . . .
H8 H 0.390981 0.082026 0.230904 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2684(2) 0.1300(2) 0.34105(12) 0.0462(6) Uani 1 1 d . . . . .
H55 H 0.319659 0.140983 0.371445 0.055 Uiso 1 1 calc R U . . .
C42 C -0.09615(19) 0.25150(19) 0.32641(12) 0.0419(6) Uani 1 1 d . . . . .
N24 N 0.6420(2) 0.6752(2) 0.19148(13) 0.0631(7) Uani 1 1 d . . . . .
C54 C 0.2221(2) 0.0377(2) 0.31610(13) 0.0516(7) Uani 1 1 d . . . . .
H54 H 0.241562 -0.015620 0.329678 0.062 Uiso 1 1 calc R U . . .
C64 C 0.4237(2) 0.6932(2) 0.43975(11) 0.0461(6) Uani 1 1 d . . . . .
C43 C -0.16639(19) 0.21506(19) 0.36320(12) 0.0428(6) Uani 1 1 d . . . . .
H43 H -0.231780 0.222286 0.357377 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1256(2) 0.2670(2) 0.01125(12) 0.0463(6) Uani 1 1 d . . . . .
H2 H 0.091628 0.282025 -0.021515 0.056 Uiso 1 1 calc R U . . .
C38 C -0.1310(2) 0.4186(2) 0.18986(12) 0.0450(6) Uani 1 1 d . . . . .
H38 H -0.134871 0.456775 0.159008 0.054 Uiso 1 1 calc R U . . .
C79 C 0.1000(2) 0.6121(2) 0.29528(12) 0.0456(6) Uani 1 1 d . . . . .
C63 C 0.5206(2) 0.7153(2) 0.46692(12) 0.0531(7) Uani 1 1 d . . . . .
H63 H 0.553008 0.777348 0.485300 0.064 Uiso 1 1 calc R U . . .
C26 C 0.63796(19) 0.4915(2) 0.06335(11) 0.0430(6) Uani 1 1 d . . . . .
H26 H 0.699928 0.509992 0.047709 0.052 Uiso 1 1 calc R U . . .
C69 C 0.1959(2) 0.7600(2) 0.40894(12) 0.0488(6) Uani 1 1 d . . . . .
H69 H 0.129816 0.729654 0.390893 0.059 Uiso 1 1 calc R U . . .
C81 C 0.2281(2) 0.71291(19) 0.22968(11) 0.0420(5) Uani 1 1 d . . . . .
H81 H 0.187889 0.734370 0.202125 0.050 Uiso 1 1 calc R U . . .
C62 C 0.5690(2) 0.6453(3) 0.46676(12) 0.0545(7) Uani 1 1 d . . . . .
H62 H 0.635669 0.659415 0.484900 0.065 Uiso 1 1 calc R U . . .
C82 C 0.3304(2) 0.72980(18) 0.23427(11) 0.0393(5) Uani 1 1 d . . . . .
C53 C 0.1482(2) 0.0226(2) 0.27180(13) 0.0488(7) Uani 1 1 d . . . . .
H53 H 0.117697 -0.040435 0.254213 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1600(2) 0.1518(2) 0.07240(12) 0.0461(6) Uani 1 1 d . . . . .
H4A H 0.149232 0.086860 0.082553 0.055 Uiso 1 1 calc R U . . .
C88 C 0.6483(2) 0.7574(2) 0.16647(12) 0.0443(6) Uani 1 1 d . . . . .
N25 N 0.3656(2) 0.2186(2) -0.00011(16) 0.0747(9) Uani 1 1 d . . . . .
C65 C 0.3574(2) 0.7546(2) 0.43767(12) 0.0474(6) Uani 1 1 d . . . . .
C17 C 0.7174(2) 0.8081(2) 0.37877(12) 0.0460(6) Uani 1 1 d . . . . .
H17 H 0.757546 0.867020 0.398363 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1075(2) 0.1713(2) 0.02493(13) 0.0505(6) Uani 1 1 d . . . . .
H3 H 0.060066 0.120068 0.002163 0.061 Uiso 1 1 calc R U . . .
C44 C -0.1398(2) 0.1683(2) 0.40829(13) 0.0472(6) Uani 1 1 d . . . . .
H44 H -0.186583 0.143184 0.433933 0.057 Uiso 1 1 calc R U . . .
C40 C -0.2082(2) 0.3214(2) 0.26110(13) 0.0478(6) Uani 1 1 d . . . . .
H40 H -0.265580 0.293394 0.279700 0.057 Uiso 1 1 calc R U . . .
C74 C 0.0656(2) 0.4774(2) 0.41885(13) 0.0501(7) Uani 1 1 d . . . . .
C70 C 0.2060(3) 0.4755(2) 0.47854(13) 0.0502(7) Uani 1 1 d . . . . .
H70 H 0.276916 0.497760 0.488716 0.060 Uiso 1 1 calc R U . . .
C50 C 0.0022(2) 0.0185(2) 0.16873(14) 0.0519(7) Uani 1 1 d . . . . .
H50 H 0.026077 -0.036212 0.171579 0.062 Uiso 1 1 calc R U . . .
C75 C 0.0339(2) 0.5186(2) 0.36903(13) 0.0512(7) Uani 1 1 d . . . . .
C16 C 0.7535(2) 0.7289(2) 0.37530(13) 0.0493(6) Uani 1 1 d . . . . .
H16 H 0.818604 0.732964 0.392833 0.059 Uiso 1 1 calc R U . . .
C39 C -0.2153(2) 0.3757(2) 0.21587(13) 0.0503(7) Uani 1 1 d . . . . .
H39 H -0.278401 0.383521 0.202580 0.060 Uiso 1 1 calc R U . . .
C84 C 0.3980(2) 0.8633(2) 0.17282(13) 0.0484(6) Uani 1 1 d . . . . .
H84 H 0.340392 0.884325 0.174794 0.058 Uiso 1 1 calc R U . . .
C49 C -0.0697(2) 0.0207(2) 0.12575(15) 0.0559(7) Uani 1 1 d . . . . .
H49 H -0.094533 -0.031584 0.098383 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4937(2) 1.0293(2) 0.35776(13) 0.0506(7) Uani 1 1 d . . . . .
H22A H 0.462735 1.079334 0.357156 0.061 Uiso 1 1 calc R U . . .
C66 C 0.3849(3) 0.8491(2) 0.46094(13) 0.0592(8) Uani 1 1 d . . . . .
H66 H 0.451265 0.878839 0.478823 0.071 Uiso 1 1 calc R U . . .
C95 C -0.0831(3) 0.3443(2) 0.03566(15) 0.0594(8) Uani 1 1 d . . . . .
H95A H -0.068897 0.329874 -0.001684 0.089 Uiso 1 1 calc R U . . .
H95B H -0.142588 0.293431 0.044751 0.089 Uiso 1 1 calc R U . . .
H95C H -0.024952 0.346765 0.062438 0.089 Uiso 1 1 calc R U . . .
C47 C -0.0649(2) 0.1749(2) 0.16438(14) 0.0515(7) Uani 1 1 d . . . . .
H47 H -0.090203 0.228778 0.163229 0.062 Uiso 1 1 calc R U . . .
C48 C -0.1049(2) 0.1004(2) 0.12323(15) 0.0560(7) Uani 1 1 d . . . . .
H48 H -0.154612 0.104035 0.094421 0.067 Uiso 1 1 calc R U . . .
C46 C 0.0209(2) 0.1955(2) 0.37675(14) 0.0552(8) Uani 1 1 d . . . . .
H46 H 0.086496 0.188762 0.381828 0.066 Uiso 1 1 calc R U . . .
C85 C 0.4750(2) 0.9113(2) 0.14329(14) 0.0560(7) Uani 1 1 d . . . . .
H85 H 0.471035 0.966435 0.123947 0.067 Uiso 1 1 calc R U . . .
C67 C 0.3153(3) 0.8995(2) 0.45795(14) 0.0638(9) Uani 1 1 d . . . . .
H67 H 0.333289 0.964199 0.473460 0.077 Uiso 1 1 calc R U . . .
C94 C 0.3645(3) 0.1429(3) 0.01068(16) 0.0620(8) Uani 1 1 d . . . . .
C73 C 0.0013(3) 0.4142(2) 0.45100(15) 0.0607(9) Uani 1 1 d . . . . .
H73 H -0.069616 0.394232 0.440935 0.073 Uiso 1 1 calc R U . . .
C77 C -0.0754(2) 0.5710(3) 0.30302(16) 0.0646(9) Uani 1 1 d . . . . .
H77 H -0.140674 0.573810 0.289967 0.078 Uiso 1 1 calc R U . . .
C78 C 0.0056(2) 0.6170(3) 0.27523(14) 0.0566(8) Uani 1 1 d . . . . .
H78 H -0.003231 0.651169 0.243233 0.068 Uiso 1 1 calc R U . . .
C68 C 0.2200(3) 0.8545(2) 0.43225(14) 0.0588(8) Uani 1 1 d . . . . .
H68 H 0.170650 0.887465 0.430296 0.071 Uiso 1 1 calc R U . . .
C86 C 0.5583(2) 0.8791(2) 0.14182(14) 0.0535(7) Uani 1 1 d . . . . .
H86 H 0.612610 0.913378 0.122489 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4522(3) 0.9448(2) 0.32440(15) 0.0579(8) Uani 1 1 d . . . . .
H23 H 0.391118 0.937563 0.301242 0.070 Uiso 1 1 calc R U . . .
C72 C 0.0418(3) 0.3810(2) 0.49744(16) 0.0684(10) Uani 1 1 d . . . . .
H72 H -0.001013 0.336801 0.519313 0.082 Uiso 1 1 calc R U . . .
C45 C -0.0446(2) 0.1584(2) 0.41565(14) 0.0553(8) Uani 1 1 d . . . . .
H45 H -0.024302 0.127009 0.446489 0.066 Uiso 1 1 calc R U . . .
C91 C 0.8016(2) 0.6764(2) 0.16418(15) 0.0582(8) Uani 1 1 d . . . . .
H91 H 0.854488 0.647909 0.165384 0.070 Uiso 1 1 calc R U . . .
C76 C -0.0629(2) 0.5210(3) 0.34956(15) 0.0614(8) Uani 1 1 d . . . . .
H76 H -0.119184 0.488699 0.368020 0.074 Uiso 1 1 calc R U . . .
C71 C 0.1458(3) 0.4123(2) 0.51230(15) 0.0620(8) Uani 1 1 d . . . . .
H71 H 0.174828 0.391101 0.544670 0.074 Uiso 1 1 calc R U . . .
B3 B 0.6577(2) 0.3352(2) 0.40568(13) 0.0427(6) Uani 1 1 d D . . . .
C92 C 0.7167(3) 0.6361(3) 0.18937(16) 0.0653(9) Uani 1 1 d . . . . .
H92 H 0.710561 0.576620 0.206430 0.078 Uiso 1 1 calc R U . . .
B1 B 0.1913(3) 0.0926(2) 0.48169(14) 0.0480(7) Uani 1 1 d . . . . .
C89 C 0.7305(3) 0.7997(3) 0.13781(19) 0.0738(11) Uani 1 1 d . . . . .
H89 H 0.733403 0.856648 0.118671 0.089 Uiso 1 1 calc R U . . .
C90 C 0.8070(3) 0.7591(3) 0.1372(2) 0.0790(12) Uani 1 1 d . . . . .
H90 H 0.863528 0.788397 0.118220 0.095 Uiso 1 1 calc R U . . .
C93 C 0.3625(4) 0.0453(3) 0.0257(2) 0.0828(12) Uani 1 1 d . . . . .
H93A H 0.374439 0.009577 -0.006301 0.124 Uiso 1 1 calc R U . . .
H93B H 0.296426 0.011126 0.037105 0.124 Uiso 1 1 calc R U . . .
H93C H 0.415181 0.049908 0.056373 0.124 Uiso 1 1 calc R U . . .
B4 B 0.6398(3) 0.1621(3) 0.09734(19) 0.0626(10) Uani 1 1 d D . . . .
N28A N 0.0068(5) 0.8042(5) 0.3425(5) 0.159(3) Uani 0.8 1 d D U P C 1
C100 C -0.0212(5) 0.8686(4) 0.3466(4) 0.116(2) Uani 0.8 1 d D U P C 1
C99A C -0.0525(4) 0.9507(4) 0.3543(3) 0.0931(17) Uani 0.8 1 d D U P C 1
H99A H -0.102249 0.952749 0.323327 0.140 Uiso 0.8 1 calc R U P C 1
H99B H 0.005853 1.009319 0.356028 0.140 Uiso 0.8 1 calc R U P C 1
H99C H -0.082930 0.947424 0.389011 0.140 Uiso 0.8 1 calc R U P C 1
N27B N 0.7926(7) 0.9977(9) 0.2523(4) 0.146(4) Uani 0.75 1 d D U P D 1
C98B C 0.7285(5) 1.0307(5) 0.2482(3) 0.098(2) Uani 0.75 1 d D U P D 1
C97B C 0.6465(5) 1.0716(5) 0.2438(3) 0.0968(19) Uani 0.75 1 d D U P D 1
H97A H 0.646114 1.105226 0.209412 0.145 Uiso 0.75 1 calc R U P D 1
H97B H 0.655128 1.117899 0.275497 0.145 Uiso 0.75 1 calc R U P D 1
H97C H 0.582514 1.019602 0.243637 0.145 Uiso 0.75 1 calc R U P D 1
N27A N 0.9095(14) 0.8457(13) 0.2704(8) 0.104(5) Uani 0.25 1 d D U P E 2
C98A C 0.8642(14) 0.8991(13) 0.2694(8) 0.090(5) Uani 0.25 1 d D U P E 2
C97A C 0.818(3) 0.977(2) 0.2710(14) 0.117(8) Uani 0.25 1 d D U P E 2
H97D H 0.844209 1.022826 0.243297 0.175 Uiso 0.25 1 calc R U P E 2
H97E H 0.834943 1.010003 0.307878 0.175 Uiso 0.25 1 calc R U P E 2
H97F H 0.744971 0.948954 0.262761 0.175 Uiso 0.25 1 calc R U P E 2
F13B F 0.6932(10) 0.1279(10) 0.1569(6) 0.108(5) Uani 0.2 1 d D U P B 2
F11B F 0.665(2) 0.325(3) 0.3509(6) 0.094(8) Uani 0.1 1 d D U P A 2
F10B F 0.5598(10) 0.2648(12) 0.4054(11) 0.075(6) Uani 0.1 1 d D U P A 2
F12B F 0.639(2) 0.4172(14) 0.4203(11) 0.082(7) Uani 0.1 1 d D U P A 2
F15B F 0.5691(15) 0.1785(16) 0.1199(12) 0.056(5) Uani 0.2 1 d D . P B 2
F16B F 0.7246(17) 0.2353(16) 0.0911(10) 0.077(8) Uani 0.2 1 d D . P B 2
F14B F 0.6304(16) 0.0806(11) 0.0740(6) 0.096(6) Uani 0.2 1 d D . P B 2
F5 F 0.16699(18) 0.89446(17) 0.15143(11) 0.0814(7) Uani 1 1 d . . . . .
F6 F 0.0521(2) 0.89106(18) 0.07980(10) 0.0885(8) Uani 1 1 d . . . . .
F8 F 0.07006(17) 0.75033(15) 0.10862(12) 0.0829(7) Uani 1 1 d . . . . .
F7 F 0.1927(2) 0.84750(18) 0.06709(12) 0.0923(8) Uani 1 1 d . . . . .
B2 B 0.1186(3) 0.8462(3) 0.10199(17) 0.0559(8) Uani 1 1 d . . . . .
C99B C -0.005(3) 0.779(3) 0.4005(16) 0.124(9) Uani 0.2 1 d D U P F 2
H99D H -0.065514 0.752780 0.373624 0.186 Uiso 0.2 1 calc R U P F 2
H99E H 0.008446 0.726605 0.421018 0.186 Uiso 0.2 1 calc R U P F 2
H99F H 0.052437 0.811235 0.380927 0.186 Uiso 0.2 1 calc R U P F 2
C1A C -0.019(4) 0.835(3) 0.4311(18) 0.187(11) Uani 0.2 1 d D U P F 2
N28B N -0.009(4) 0.856(4) 0.4900(17) 0.245(14) Uani 0.2 1 d D U P F 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 79.84(8) . . ?
N8 Fe0A N1 98.53(9) . . ?
N8 Fe0A N2 174.26(8) . . ?
N8 Fe0A N3 101.05(9) . . ?
N8 Fe0A N9 79.95(8) . . ?
N7 Fe0A N9 159.78(8) . . ?
N1 Fe0A N7 94.64(9) . . ?
N1 Fe0A N9 87.70(9) . . ?
N2 Fe0A N7 94.52(8) . . ?
N2 Fe0A N1 80.70(9) . . ?
N2 Fe0A N3 79.71(9) . . ?
N2 Fe0A N9 105.66(8) . . ?
N3 Fe0A N7 87.78(9) . . ?
N3 Fe0A N1 160.39(8) . . ?
N3 Fe0A N9 96.73(8) . . ?
N18 Fe0B N16 160.16(10) . . ?
N17 Fe0B N16 80.35(10) . . ?
N17 Fe0B N18 79.83(11) . . ?
N17 Fe0B N19 98.55(10) . . ?
N17 Fe0B N21 100.72(9) . . ?
N19 Fe0B N16 86.94(9) . . ?
N19 Fe0B N18 95.06(9) . . ?
N21 Fe0B N16 96.55(9) . . ?
N21 Fe0B N18 88.07(9) . . ?
N21 Fe0B N19 160.73(10) . . ?
N20 Fe0B N16 105.16(10) . . ?
N20 Fe0B N18 94.64(10) . . ?
N20 Fe0B N17 174.41(10) . . ?
N20 Fe0B N19 81.02(11) . . ?
N20 Fe0B N21 79.77(10) . . ?
N14 Fe0C N15 77.19(9) . . ?
N14 Fe0C N10 121.04(8) . . ?
N14 Fe0C N12 88.10(8) . . ?
N14 Fe0C N13 72.79(9) . . ?
N15 Fe0C N10 101.77(8) . . ?
N15 Fe0C N12 91.47(9) . . ?
N15 Fe0C N13 149.83(8) . . ?
N11 Fe0C N14 150.65(9) . . ?
N11 Fe0C N15 124.20(8) . . ?
N11 Fe0C N10 77.38(8) . . ?
N11 Fe0C N12 72.82(8) . . ?
N11 Fe0C N13 85.01(8) . . ?
N10 Fe0C N12 149.88(8) . . ?
N10 Fe0C N13 91.23(9) . . ?
N12 Fe0C N13 90.50(9) . . ?
C29 N8 Fe0A 120.02(16) . . ?
C29 N8 C33 119.9(2) . . ?
C33 N8 Fe0A 120.08(16) . . ?
C28 N7 Fe0A 114.57(15) . . ?
C24 N7 Fe0A 127.67(16) . . ?
C24 N7 C28 117.6(2) . . ?
C5 N1 Fe0A 114.57(18) . . ?
C1 N1 Fe0A 127.20(18) . . ?
C1 N1 C5 118.1(2) . . ?
C6 N2 Fe0A 118.73(18) . . ?
C6 N2 C10 121.0(2) . . ?
C10 N2 Fe0A 119.25(17) . . ?
C56 N14 Fe0C 116.56(17) . . ?
C56 N14 C52 120.9(2) . . ?
C52 N14 Fe0C 120.79(18) . . ?
N3 N4 H4 124.5 . . ?
N3 N4 C13 111.08(19) . . ?
C13 N4 H4 124.5 . . ?
N16 N15 Fe0C 140.26(16) . . ?
N16 N15 C57 106.6(2) . . ?
C57 N15 Fe0C 112.69(17) . . ?
N4 N3 Fe0A 138.79(16) . . ?
N4 N3 C11 106.1(2) . . ?
C11 N3 Fe0A 114.72(17) . . ?
N21 N22 H22 124.2 . . ?
N21 N22 C82 111.5(2) . . ?
C82 N22 H22 124.2 . . ?
C41 N11 Fe0C 120.74(17) . . ?
C37 N11 Fe0C 116.90(16) . . ?
C37 N11 C41 120.5(2) . . ?
C14 N5 C18 117.9(2) . . ?
N15 N16 Fe0B 137.43(16) . . ?
N15 N16 C59 107.9(2) . . ?
C59 N16 Fe0B 112.63(18) . . ?
N9 N10 Fe0C 139.56(15) . . ?
N9 N10 C36 107.07(19) . . ?
C36 N10 Fe0C 112.16(15) . . ?
C69 N18 Fe0B 127.4(2) . . ?
C69 N18 C65 118.1(2) . . ?
C65 N18 Fe0B 114.40(19) . . ?
N10 N9 Fe0A 138.39(15) . . ?
N10 N9 C34 107.70(18) . . ?
C34 N9 Fe0A 112.10(15) . . ?
C60 N17 Fe0B 119.46(19) . . ?
C64 N17 Fe0B 120.0(2) . . ?
C64 N17 C60 120.5(3) . . ?
C74 N19 Fe0B 114.0(2) . . ?
C70 N19 Fe0B 126.7(2) . . ?
C70 N19 C74 118.9(3) . . ?
N22 N21 Fe0B 138.56(17) . . ?
N22 N21 C80 105.8(2) . . ?
C80 N21 Fe0B 115.32(18) . . ?
C83 N23 C87 119.0(2) . . ?
C79 N20 Fe0B 119.03(19) . . ?
C75 N20 Fe0B 118.6(2) . . ?
C75 N20 C79 121.3(3) . . ?
C42 N12 Fe0C 115.20(18) . . ?
C46 N12 Fe0C 126.84(18) . . ?
C46 N12 C42 117.9(2) . . ?
C51 N13 Fe0C 114.63(19) . . ?
C47 N13 Fe0C 127.38(18) . . ?
C47 N13 C51 117.5(3) . . ?
N3 C11 C10 114.4(2) . . ?
N3 C11 C12 110.2(2) . . ?
C12 C11 C10 135.5(2) . . ?
N2 C6 C5 112.0(2) . . ?
N2 C6 C7 120.6(3) . . ?
C7 C6 C5 127.3(2) . . ?
N2 C10 C11 110.8(2) . . ?
N2 C10 C9 121.1(2) . . ?
C9 C10 C11 128.0(2) . . ?
N8 C29 C28 111.6(2) . . ?
N8 C29 C30 121.3(2) . . ?
C30 C29 C28 127.1(2) . . ?
C23 N6 C19 118.1(3) . . ?
N5 C18 C19 116.4(2) . . ?
N5 C18 C17 122.5(2) . . ?
C17 C18 C19 121.1(2) . . ?
N7 C28 C29 113.5(2) . . ?
N7 C28 C27 122.5(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 121.0 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 117.2(2) . . ?
N23 C83 C84 123.5(2) . . ?
C84 C83 C82 119.3(2) . . ?
N8 C33 C34 110.8(2) . . ?
N8 C33 C32 121.7(2) . . ?
C32 C33 C34 127.5(2) . . ?
N15 C57 C56 117.9(2) . . ?
N15 C57 C58 111.3(2) . . ?
C58 C57 C56 130.8(2) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.7(2) . . ?
C31 C30 H30 120.7 . . ?
N6 C19 C18 116.4(2) . . ?
N6 C19 C20 122.0(2) . . ?
C20 C19 C18 121.6(2) . . ?
N5 C14 C13 117.0(2) . . ?
N5 C14 C15 123.0(2) . . ?
C15 C14 C13 120.0(2) . . ?
N14 C56 C57 114.0(2) . . ?
N14 C56 C55 121.7(3) . . ?
C55 C56 C57 124.3(3) . . ?
C11 C12 H12 127.6 . . ?
C13 C12 C11 104.9(2) . . ?
C13 C12 H12 127.6 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.4(2) . . ?
C31 C32 H32 120.8 . . ?
N4 C13 C14 120.7(2) . . ?
N4 C13 C12 107.8(2) . . ?
C12 C13 C14 131.5(2) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 C28 118.8(2) . . ?
C26 C27 H27 120.6 . . ?
N26 C96 C95 179.6(4) . . ?
N11 C41 C42 113.9(2) . . ?
N11 C41 C40 120.6(2) . . ?
C40 C41 C42 125.5(2) . . ?
N13 C51 C52 115.1(2) . . ?
N13 C51 C50 121.5(3) . . ?
C50 C51 C52 123.3(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C34 C35 H35 128.3 . . ?
C36 C35 C34 103.4(2) . . ?
C36 C35 H35 128.3 . . ?
N23 C87 C88 117.3(2) . . ?
N23 C87 C86 120.7(3) . . ?
C86 C87 C88 121.9(3) . . ?
N16 C59 C58 110.4(2) . . ?
N16 C59 C60 115.4(2) . . ?
C58 C59 C60 134.2(2) . . ?
C57 C58 C59 103.7(2) . . ?
C57 C58 H58 128.1 . . ?
C59 C58 H58 128.1 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.7 . . ?
N1 C5 C6 113.4(2) . . ?
N1 C5 C4 122.0(3) . . ?
C4 C5 C6 124.6(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(2) . . ?
C2 C1 H1 118.7 . . ?
N10 C36 C35 111.0(2) . . ?
N10 C36 C37 118.3(2) . . ?
C35 C36 C37 130.7(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
N14 C52 C51 114.8(2) . . ?
N14 C52 C53 120.1(3) . . ?
C53 C52 C51 125.1(3) . . ?
N11 C37 C36 113.4(2) . . ?
N11 C37 C38 121.5(2) . . ?
C38 C37 C36 125.0(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 120.9(3) . . ?
C61 C60 C59 128.3(3) . . ?
N21 C80 C79 113.5(2) . . ?
N21 C80 C81 110.0(2) . . ?
C81 C80 C79 136.5(3) . . ?
C60 C61 H61 120.9 . . ?
C60 C61 C62 118.1(3) . . ?
C62 C61 H61 120.9 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 H15 120.9 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.1 . . ?
C54 C55 C56 117.7(3) . . ?
C54 C55 H55 121.1 . . ?
N12 C42 C41 115.2(2) . . ?
N12 C42 C43 121.9(2) . . ?
C43 C42 C41 122.9(2) . . ?
C88 N24 C92 118.6(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.7(3) . . ?
C53 C54 H54 119.6 . . ?
N17 C64 C63 121.3(3) . . ?
N17 C64 C65 111.4(3) . . ?
C63 C64 C65 127.3(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(2) . . ?
C44 C43 H43 120.4 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.0(3) . . ?
C39 C38 H38 121.0 . . ?
N20 C79 C80 111.1(2) . . ?
N20 C79 C78 120.9(3) . . ?
C78 C79 C80 128.0(3) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 C64 118.7(3) . . ?
C62 C63 H63 120.7 . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N18 C69 H69 118.9 . . ?
N18 C69 C68 122.2(3) . . ?
C68 C69 H69 118.9 . . ?
C80 C81 H81 127.4 . . ?
C82 C81 C80 105.3(2) . . ?
C82 C81 H81 127.4 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 120.1(2) . . ?
N22 C82 C81 107.4(2) . . ?
C81 C82 C83 132.5(2) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.9(3) . . ?
C54 C53 H53 120.6 . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.4 . . ?
N24 C88 C87 116.9(2) . . ?
N24 C88 C89 120.1(3) . . ?
C89 C88 C87 123.0(3) . . ?
N18 C65 C64 113.9(2) . . ?
N18 C65 C66 121.5(3) . . ?
C66 C65 C64 124.5(3) . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.7(3) . . ?
C16 C17 H17 120.6 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 H40 120.4 . . ?
N19 C74 C75 113.4(3) . . ?
N19 C74 C73 121.2(3) . . ?
C73 C74 C75 125.4(3) . . ?
N19 C70 H70 118.7 . . ?
N19 C70 C71 122.5(3) . . ?
C71 C70 H70 118.7 . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.8(3) . . ?
C49 C50 H50 120.1 . . ?
N20 C75 C74 112.1(3) . . ?
N20 C75 C76 119.4(3) . . ?
C76 C75 C74 128.4(3) . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C83 C84 H84 121.5 . . ?
C85 C84 C83 117.0(3) . . ?
C85 C84 H84 121.5 . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 118.9(3) . . ?
C48 C49 H49 120.5 . . ?
C21 C22 H22A 121.0 . . ?
C21 C22 C23 117.9(3) . . ?
C23 C22 H22A 121.0 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.7(3) . . ?
C67 C66 H66 120.1 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N13 C47 H47 117.8 . . ?
N13 C47 C48 124.4(3) . . ?
C48 C47 H47 117.8 . . ?
C49 C48 C47 117.7(3) . . ?
C49 C48 H48 121.1 . . ?
C47 C48 H48 121.1 . . ?
N12 C46 H46 118.3 . . ?
N12 C46 C45 123.5(3) . . ?
C45 C46 H46 118.3 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.9(3) . . ?
C86 C85 H85 120.1 . . ?
C66 C67 H67 120.6 . . ?
C68 C67 C66 118.9(3) . . ?
C68 C67 H67 120.6 . . ?
N25 C94 C93 178.9(4) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 C74 119.2(3) . . ?
C72 C73 H73 120.4 . . ?
C78 C77 H77 119.5 . . ?
C78 C77 C76 121.1(3) . . ?
C76 C77 H77 119.5 . . ?
C79 C78 H78 120.9 . . ?
C77 C78 C79 118.2(3) . . ?
C77 C78 H78 120.9 . . ?
C69 C68 H68 120.2 . . ?
C67 C68 C69 119.5(3) . . ?
C67 C68 H68 120.2 . . ?
C87 C86 C85 119.9(3) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
N6 C23 C22 123.7(3) . . ?
N6 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C73 C72 H72 120.1 . . ?
C73 C72 C71 119.8(3) . . ?
C71 C72 H72 120.1 . . ?
C44 C45 C46 118.2(3) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C92 C91 H91 121.3 . . ?
C90 C91 H91 121.3 . . ?
C90 C91 C92 117.4(3) . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 119.1(3) . . ?
C77 C76 H76 120.5 . . ?
C70 C71 C72 118.3(4) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
F9 B3 F11A 111.1(2) . . ?
F9 B3 F12A 108.4(3) . . ?
F9 B3 F10B 104.4(9) . . ?
F11A B3 F12A 105.3(3) . . ?
F10A B3 F9 110.4(3) . . ?
F10A B3 F11A 113.5(3) . . ?
F10A B3 F12A 107.8(3) . . ?
F11B B3 F9 116.9(10) . . ?
F11B B3 F10B 96.8(19) . . ?
F12B B3 F9 119.2(11) . . ?
F12B B3 F11B 113.2(17) . . ?
F12B B3 F10B 101.6(15) . . ?
N24 C92 C91 124.1(3) . . ?
N24 C92 H92 117.9 . . ?
C91 C92 H92 117.9 . . ?
F2 B1 F4 108.8(2) . . ?
F2 B1 F1 109.3(3) . . ?
F1 B1 F4 107.6(2) . . ?
F3 B1 F2 110.3(2) . . ?
F3 B1 F4 111.0(3) . . ?
F3 B1 F1 109.7(3) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.1(3) . . ?
C90 C89 H89 120.0 . . ?
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 F16A 107.8(5) . . ?
F13A B4 F15A 110.9(5) . . ?
F13A B4 F16A 106.5(4) . . ?
F14A B4 F15A 113.3(4) . . ?
F14A B4 F13A 111.7(4) . . ?
F14A B4 F16A 106.2(4) . . ?
F15B B4 F13B 94.3(14) . . ?
F15B B4 F16B 120.7(14) . . ?
F15B B4 F14B 121.8(13) . . ?
F16B B4 F13B 93.1(12) . . ?
F14B B4 F13B 89.6(9) . . ?
F14B B4 F16B 116.9(13) . . ?
N28A C100 C99A 176.8(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 179.0(9) . . ?
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 173(3) . . ?
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 . . ?
F5 B2 F7 107.5(3) . . ?
F6 B2 F5 109.3(3) . . ?
F6 B2 F8 110.6(3) . . ?
F6 B2 F7 111.6(3) . . ?
F8 B2 F5 111.5(3) . . ?
F8 B2 F7 106.1(3) . . ?
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 138(5) . . ?
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 1.907(2) . ?
Fe0A N7 2.003(2) . ?
Fe0A N1 1.979(2) . ?
Fe0A N2 1.907(2) . ?
Fe0A N3 1.973(2) . ?
Fe0A N9 2.026(2) . ?
Fe0B N16 2.003(2) . ?
Fe0B N18 2.002(2) . ?
Fe0B N17 1.908(2) . ?
Fe0B N19 1.981(2) . ?
Fe0B N21 1.974(2) . ?
Fe0B N20 1.889(2) . ?
Fe0C N14 2.122(2) . ?
Fe0C N15 2.146(2) . ?
Fe0C N11 2.115(2) . ?
Fe0C N10 2.149(2) . ?
Fe0C N12 2.268(2) . ?
Fe0C N13 2.298(3) . ?
F2 B1 1.393(4) . ?
F4 B1 1.396(4) . ?
F9 B3 1.372(3) . ?
F1 B1 1.395(4) . ?
N8 C29 1.348(3) . ?
N8 C33 1.351(3) . ?
F3 B1 1.368(4) . ?
N7 C28 1.367(3) . ?
N7 C24 1.349(3) . ?
F11A B3 1.384(4) . ?
F15A B4 1.371(8) . ?
N1 C5 1.369(3) . ?
N1 C1 1.339(3) . ?
N2 C6 1.349(3) . ?
N2 C10 1.352(3) . ?
N14 C56 1.336(4) . ?
N14 C52 1.352(4) . ?
N4 H4 0.8800 . ?
N4 N3 1.337(3) . ?
N4 C13 1.355(3) . ?
N15 N16 1.356(3) . ?
N15 C57 1.373(3) . ?
F13A B4 1.356(7) . ?
N3 C11 1.358(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.341(3) . ?
N22 C82 1.355(3) . ?
N11 C41 1.344(3) . ?
N11 C37 1.344(3) . ?
N5 C18 1.350(3) . ?
N5 C14 1.343(3) . ?
N16 C59 1.366(3) . ?
F14A B4 1.343(5) . ?
N10 N9 1.353(3) . ?
N10 C36 1.374(3) . ?
N18 C69 1.345(4) . ?
N18 C65 1.363(4) . ?
N9 C34 1.366(3) . ?
F10A B3 1.355(3) . ?
N17 C60 1.357(4) . ?
N17 C64 1.345(4) . ?
N19 C74 1.369(4) . ?
N19 C70 1.336(4) . ?
N21 C80 1.351(3) . ?
F12A B3 1.401(4) . ?
N23 C83 1.325(3) . ?
N23 C87 1.357(3) . ?
N20 C79 1.364(4) . ?
N20 C75 1.354(4) . ?
N12 C42 1.349(3) . ?
N12 C46 1.334(4) . ?
N13 C51 1.362(3) . ?
N13 C47 1.330(4) . ?
N26 C96 1.139(4) . ?
C11 C10 1.446(4) . ?
C11 C12 1.397(4) . ?
C6 C5 1.462(4) . ?
C6 C7 1.398(3) . ?
C10 C9 1.393(3) . ?
C29 C28 1.468(3) . ?
C29 C30 1.386(3) . ?
N6 C19 1.340(4) . ?
N6 C23 1.337(4) . ?
C18 C19 1.503(3) . ?
C18 C17 1.384(4) . ?
C28 C27 1.390(3) . ?
C34 C33 1.450(3) . ?
C34 C35 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(4) . ?
C83 C82 1.475(4) . ?
C83 C84 1.411(4) . ?
C33 C32 1.388(3) . ?
C57 C56 1.462(4) . ?
C57 C58 1.374(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(4) . ?
C19 C20 1.392(4) . ?
C14 C13 1.469(4) . ?
C14 C15 1.396(4) . ?
C56 C55 1.401(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(4) . ?
C96 C95 1.454(4) . ?
C41 C42 1.482(4) . ?
C41 C40 1.396(4) . ?
C51 C52 1.463(4) . ?
C51 C50 1.391(4) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C87 C88 1.487(4) . ?
C87 C86 1.384(4) . ?
C59 C58 1.385(4) . ?
C59 C60 1.450(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.390(4) . ?
C5 C4 1.391(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(4) . ?
C36 C37 1.459(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C52 C53 1.405(4) . ?
C37 C38 1.401(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(4) . ?
C60 C61 1.388(4) . ?
F16A B4 1.452(5) . ?
C80 C79 1.448(4) . ?
C80 C81 1.406(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.401(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(4) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.387(5) . ?
C42 C43 1.392(4) . ?
N24 C88 1.334(4) . ?
N24 C92 1.337(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.379(5) . ?
C64 C63 1.386(4) . ?
C64 C65 1.466(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C79 C78 1.385(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.380(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.396(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.370(4) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.386(4) . ?
C88 C89 1.395(4) . ?
N25 C94 1.130(5) . ?
C65 C66 1.391(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(4) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.377(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.381(4) . ?
C74 C75 1.452(5) . ?
C74 C73 1.394(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.392(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.383(5) . ?
C75 C76 1.401(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.376(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.386(4) . ?
C22 H22A 0.9500 . ?
C22 C23 1.383(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.393(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.390(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.386(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.370(6) . ?
C94 C93 1.461(5) . ?
C73 H73 0.9500 . ?
C73 C72 1.375(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(5) . ?
C77 C76 1.384(6) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.393(6) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.370(5) . ?
C91 C90 1.366(5) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.352(14) . ?
B3 F10B 1.438(13) . ?
B3 F12B 1.336(13) . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.371(5) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.715(13) . ?
B4 F15B 1.26(2) . ?
B4 F16B 1.356(17) . ?
B4 F14B 1.260(16) . ?
N28A C100 1.122(6) . ?
C100 C99A 1.401(6) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.136(7) . ?
C98B C97B 1.439(7) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.138(8) . ?
C98A C97A 1.454(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5 B2 1.376(4) . ?
F6 B2 1.364(4) . ?
F8 B2 1.371(4) . ?
F7 B2 1.403(5) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.16(2) . ?
C1A N28B 1.44(2) . ?
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 1.8(3) . . . . ?
Fe0A N8 C29 C30 179.39(19) . . . . ?
Fe0A N8 C33 C34 0.3(3) . . . . ?
Fe0A N8 C33 C32 -179.28(19) . . . . ?
Fe0A N7 C28 C29 -7.1(3) . . . . ?
Fe0A N7 C28 C27 173.3(2) . . . . ?
Fe0A N7 C24 C25 -173.2(2) . . . . ?
Fe0A N1 C5 C6 -7.4(3) . . . . ?
Fe0A N1 C5 C4 173.47(19) . . . . ?
Fe0A N1 C1 C2 -173.88(19) . . . . ?
Fe0A N2 C6 C5 -7.0(3) . . . . ?
Fe0A N2 C6 C7 169.17(18) . . . . ?
Fe0A N2 C10 C11 8.9(2) . . . . ?
Fe0A N2 C10 C9 -168.00(18) . . . . ?
Fe0A N3 C11 C10 -6.4(2) . . . . ?
Fe0A N3 C11 C12 172.30(15) . . . . ?
Fe0A N9 C34 C33 -13.1(3) . . . . ?
Fe0A N9 C34 C35 166.04(17) . . . . ?
Fe0B N16 C59 C58 165.02(16) . . . . ?
Fe0B N16 C59 C60 -13.5(3) . . . . ?
Fe0B N18 C69 C68 -174.8(2) . . . . ?
Fe0B N18 C65 C64 -6.3(3) . . . . ?
Fe0B N18 C65 C66 174.7(2) . . . . ?
Fe0B N17 C60 C59 -0.3(3) . . . . ?
Fe0B N17 C60 C61 179.74(19) . . . . ?
Fe0B N17 C64 C63 -179.1(2) . . . . ?
Fe0B N17 C64 C65 3.3(3) . . . . ?
Fe0B N19 C74 C75 -8.4(3) . . . . ?
Fe0B N19 C74 C73 171.2(2) . . . . ?
Fe0B N19 C70 C71 -170.3(2) . . . . ?
Fe0B N21 C80 C79 -6.7(3) . . . . ?
Fe0B N21 C80 C81 173.10(17) . . . . ?
Fe0B N20 C79 C80 9.5(3) . . . . ?
Fe0B N20 C79 C78 -168.1(2) . . . . ?
Fe0B N20 C75 C74 -7.7(3) . . . . ?
Fe0B N20 C75 C76 169.0(2) . . . . ?
Fe0C N14 C56 C57 -14.5(3) . . . . ?
Fe0C N14 C56 C55 162.61(19) . . . . ?
Fe0C N14 C52 C51 15.9(3) . . . . ?
Fe0C N14 C52 C53 -163.19(19) . . . . ?
Fe0C N15 N16 Fe0B 28.1(4) . . . . ?
Fe0C N15 N16 C59 -170.05(18) . . . . ?
Fe0C N15 C57 C56 -6.0(3) . . . . ?
Fe0C N15 C57 C58 173.50(16) . . . . ?
Fe0C N11 C41 C42 16.5(3) . . . . ?
Fe0C N11 C41 C40 -164.4(2) . . . . ?
Fe0C N11 C37 C36 -13.2(3) . . . . ?
Fe0C N11 C37 C38 164.0(2) . . . . ?
Fe0C N10 N9 Fe0A 33.2(4) . . . . ?
Fe0C N10 N9 C34 -164.2(2) . . . . ?
Fe0C N10 C36 C35 169.19(17) . . . . ?
Fe0C N10 C36 C37 -10.4(3) . . . . ?
Fe0C N12 C42 C41 -3.3(3) . . . . ?
Fe0C N12 C42 C43 178.9(2) . . . . ?
Fe0C N12 C46 C45 -179.9(3) . . . . ?
Fe0C N13 C51 C52 6.8(3) . . . . ?
Fe0C N13 C51 C50 -171.3(2) . . . . ?
Fe0C N13 C47 C48 169.1(2) . . . . ?
N8 C29 C28 N7 3.6(3) . . . . ?
N8 C29 C28 C27 -176.8(2) . . . . ?
N8 C29 C30 C31 -0.4(4) . . . . ?
N8 C33 C32 C31 0.2(4) . . . . ?
N7 C28 C27 C26 1.3(4) . . . . ?
N7 C24 C25 C26 -0.4(4) . . . . ?
N1 C5 C4 C3 1.4(4) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
N2 C6 C5 N1 9.2(3) . . . . ?
N2 C6 C5 C4 -171.7(2) . . . . ?
N2 C6 C7 C8 -1.6(4) . . . . ?
N2 C10 C9 C8 -0.6(4) . . . . ?
N14 C56 C55 C54 1.6(4) . . . . ?
N14 C52 C53 C54 0.8(4) . . . . ?
N4 N3 C11 C10 179.59(19) . . . . ?
N4 N3 C11 C12 -1.7(2) . . . . ?
N15 N16 C59 C58 -1.8(3) . . . . ?
N15 N16 C59 C60 179.8(2) . . . . ?
N15 C57 C56 N14 13.6(3) . . . . ?
N15 C57 C56 C55 -163.4(2) . . . . ?
N15 C57 C58 C59 -0.5(3) . . . . ?
N3 N4 C13 C14 179.3(2) . . . . ?
N3 N4 C13 C12 -0.4(3) . . . . ?
N3 C11 C10 N2 -1.2(3) . . . . ?
N3 C11 C10 C9 175.5(2) . . . . ?
N3 C11 C12 C13 1.4(3) . . . . ?
N22 N21 C80 C79 178.8(2) . . . . ?
N22 N21 C80 C81 -1.4(3) . . . . ?
N11 C41 C42 N12 -7.7(4) . . . . ?
N11 C41 C42 C43 170.0(3) . . . . ?
N11 C41 C40 C39 1.7(5) . . . . ?
N11 C37 C38 C39 0.4(4) . . . . ?
N5 C18 C19 N6 -10.8(3) . . . . ?
N5 C18 C19 C20 169.0(2) . . . . ?
N5 C18 C17 C16 -0.8(4) . . . . ?
N5 C14 C13 N4 31.1(3) . . . . ?
N5 C14 C13 C12 -149.2(3) . . . . ?
N5 C14 C15 C16 -2.5(4) . . . . ?
N16 Fe0B N20 C79 -104.49(19) . . . . ?
N16 Fe0B N20 C75 86.9(2) . . . . ?
N16 N15 C57 C56 180.0(2) . . . . ?
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 -170.8(2) . . . . ?
N10 N9 C34 C33 179.3(2) . . . . ?
N10 N9 C34 C35 -1.5(3) . . . . ?
N10 C36 C37 N11 15.8(3) . . . . ?
N10 C36 C37 C38 -161.2(3) . . . . ?
N18 Fe0B N20 C79 76.8(2) . . . . ?
N18 Fe0B N20 C75 -91.8(2) . . . . ?
N18 C69 C68 C67 0.6(5) . . . . ?
N18 C65 C66 C67 0.8(4) . . . . ?
N9 N10 C36 C35 -0.8(3) . . . . ?
N9 N10 C36 C37 179.6(2) . . . . ?
N9 C34 C33 N8 8.8(3) . . . . ?
N9 C34 C33 C32 -171.7(2) . . . . ?
N9 C34 C35 C36 1.0(3) . . . . ?
N17 C60 C61 C62 -0.2(4) . . . . ?
N17 C64 C63 C62 -1.0(4) . . . . ?
N17 C64 C65 N18 2.2(3) . . . . ?
N17 C64 C65 C66 -178.8(3) . . . . ?
N19 Fe0B N20 C79 171.2(2) . . . . ?
N19 Fe0B N20 C75 2.6(2) . . . . ?
N19 C74 C75 N20 10.2(3) . . . . ?
N19 C74 C75 C76 -166.1(3) . . . . ?
N19 C74 C73 C72 0.8(4) . . . . ?
N19 C70 C71 C72 -0.8(5) . . . . ?
N21 Fe0B N20 C79 -10.40(19) . . . . ?
N21 Fe0B N20 C75 -179.0(2) . . . . ?
N21 N22 C82 C83 -179.4(2) . . . . ?
N21 N22 C82 C81 0.2(3) . . . . ?
N21 C80 C79 N20 -1.4(3) . . . . ?
N21 C80 C79 C78 176.0(3) . . . . ?
N21 C80 C81 C82 1.6(3) . . . . ?
N23 C83 C82 N22 32.5(4) . . . . ?
N23 C83 C82 C81 -147.1(3) . . . . ?
N23 C83 C84 C85 -2.1(4) . . . . ?
N23 C87 C88 N24 1.8(4) . . . . ?
N23 C87 C88 C89 178.7(3) . . . . ?
N23 C87 C86 C85 -0.9(5) . . . . ?
N20 C79 C78 C77 -0.4(5) . . . . ?
N20 C75 C76 C77 -1.3(5) . . . . ?
N12 C42 C43 C44 1.8(4) . . . . ?
N12 C46 C45 C44 0.0(6) . . . . ?
N13 C51 C52 N14 -14.3(3) . . . . ?
N13 C51 C52 C53 164.7(3) . . . . ?
N13 C51 C50 C49 0.6(4) . . . . ?
N13 C47 C48 C49 1.5(5) . . . . ?
C11 C10 C9 C8 -176.9(2) . . . . ?
C11 C12 C13 N4 -0.6(3) . . . . ?
C11 C12 C13 C14 179.7(2) . . . . ?
C6 N2 C10 C11 177.2(2) . . . . ?
C6 N2 C10 C9 0.2(3) . . . . ?
C6 C5 C4 C3 -177.6(2) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C10 N2 C6 C5 -175.3(2) . . . . ?
C10 N2 C6 C7 0.9(3) . . . . ?
C10 C11 C12 C13 179.8(3) . . . . ?
C10 C9 C8 C7 -0.2(4) . . . . ?
C29 N8 C33 C34 178.3(2) . . . . ?
C29 N8 C33 C32 -1.2(4) . . . . ?
C29 C28 C27 C26 -178.2(2) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
N6 C19 C20 C21 -2.1(4) . . . . ?
C18 N5 C14 C13 -177.5(2) . . . . ?
C18 N5 C14 C15 2.3(4) . . . . ?
C18 C19 C20 C21 178.1(2) . . . . ?
C18 C17 C16 C15 0.5(4) . . . . ?
C28 N7 C24 C25 2.1(4) . . . . ?
C28 C29 C30 C31 176.7(2) . . . . ?
C28 C27 C26 C25 0.5(4) . . . . ?
C34 C33 C32 C31 -179.3(2) . . . . ?
C34 C35 C36 N10 -0.1(3) . . . . ?
C34 C35 C36 C37 179.4(3) . . . . ?
C24 N7 C28 C29 177.0(2) . . . . ?
C24 N7 C28 C27 -2.5(4) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C83 N23 C87 C88 179.6(2) . . . . ?
C83 N23 C87 C86 -1.8(4) . . . . ?
C83 C84 C85 C86 -0.7(5) . . . . ?
C33 N8 C29 C28 -176.2(2) . . . . ?
C33 N8 C29 C30 1.3(4) . . . . ?
C33 C34 C35 C36 180.0(3) . . . . ?
C33 C32 C31 C30 0.7(4) . . . . ?
C57 N15 N16 Fe0B -160.41(19) . . . . ?
C57 N15 N16 C59 1.4(3) . . . . ?
C57 C56 C55 C54 178.3(2) . . . . ?
C30 C29 C28 N7 -173.8(2) . . . . ?
C30 C29 C28 C27 5.8(4) . . . . ?
C19 N6 C23 C22 1.1(5) . . . . ?
C19 C18 C17 C16 179.0(3) . . . . ?
C19 C20 C21 C22 2.2(4) . . . . ?
C14 N5 C18 C19 179.6(2) . . . . ?
C14 N5 C18 C17 -0.6(4) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C56 N14 C52 C51 -179.8(2) . . . . ?
C56 N14 C52 C53 1.1(4) . . . . ?
C56 C57 C58 C59 178.9(2) . . . . ?
C56 C55 C54 C53 0.4(4) . . . . ?
C12 C11 C10 N2 -179.5(2) . . . . ?
C12 C11 C10 C9 -2.9(4) . . . . ?
C13 N4 N3 Fe0A -170.38(18) . . . . ?
C13 N4 N3 C11 1.3(2) . . . . ?
C13 C14 C15 C16 177.2(2) . . . . ?
C41 N11 C37 C36 -177.7(2) . . . . ?
C41 N11 C37 C38 -0.5(4) . . . . ?
C41 C42 C43 C44 -175.8(3) . . . . ?
C41 C40 C39 C38 -1.8(5) . . . . ?
C51 N13 C47 C48 -2.3(4) . . . . ?
C51 C52 C53 C54 -178.2(2) . . . . ?
C51 C50 C49 C48 -1.4(5) . . . . ?
C35 C34 C33 N8 -170.2(3) . . . . ?
C35 C34 C33 C32 9.4(5) . . . . ?
C35 C36 C37 N11 -163.7(3) . . . . ?
C35 C36 C37 C38 19.3(5) . . . . ?
C87 N23 C83 C82 -176.2(2) . . . . ?
C87 N23 C83 C84 3.3(4) . . . . ?
C87 C88 C89 C90 -179.6(4) . . . . ?
C59 C60 C61 C62 179.8(3) . . . . ?
C58 C57 C56 N14 -165.7(2) . . . . ?
C58 C57 C56 C55 17.3(4) . . . . ?
C58 C59 C60 N17 -168.8(3) . . . . ?
C58 C59 C60 C61 11.2(5) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C5 N1 C1 C2 1.1(4) . . . . ?
C5 C6 C7 C8 174.0(2) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C21 C22 C23 N6 -1.0(5) . . . . ?
C1 N1 C5 C6 176.9(2) . . . . ?
C1 N1 C5 C4 -2.2(3) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C36 N10 N9 Fe0A -161.1(2) . . . . ?
C36 N10 N9 C34 1.4(3) . . . . ?
C36 C37 C38 C39 177.2(3) . . . . ?
C7 C6 C5 N1 -166.7(2) . . . . ?
C7 C6 C5 C4 12.4(4) . . . . ?
C52 N14 C56 C57 -179.4(2) . . . . ?
C52 N14 C56 C55 -2.4(4) . . . . ?
C52 C51 C50 C49 -177.3(3) . . . . ?
C37 N11 C41 C42 -179.6(2) . . . . ?
C37 N11 C41 C40 -0.6(4) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C60 N17 C64 C63 2.0(4) . . . . ?
C60 N17 C64 C65 -175.6(2) . . . . ?
C60 C59 C58 C57 179.4(3) . . . . ?
C60 C61 C62 C63 1.1(4) . . . . ?
C80 C79 C78 C77 -177.6(3) . . . . ?
C80 C81 C82 N22 -1.1(3) . . . . ?
C80 C81 C82 C83 178.5(3) . . . . ?
C15 C14 C13 N4 -148.7(2) . . . . ?
C15 C14 C13 C12 31.0(4) . . . . ?
C55 C54 C53 C52 -1.5(4) . . . . ?
C42 N12 C46 C45 1.5(5) . . . . ?
C42 C41 C40 C39 -179.4(3) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
N24 C88 C89 C90 -2.7(6) . . . . ?
C64 N17 C60 C59 178.6(2) . . . . ?
C64 N17 C60 C61 -1.4(4) . . . . ?
C64 C63 C62 C61 -0.6(4) . . . . ?
C64 C65 C66 C67 -178.1(3) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C79 N20 C75 C74 -176.0(2) . . . . ?
C79 N20 C75 C76 0.7(4) . . . . ?
C79 C80 C81 C82 -178.7(3) . . . . ?
C63 C64 C65 N18 -175.2(3) . . . . ?
C63 C64 C65 C66 3.8(4) . . . . ?
C69 N18 C65 C64 177.7(2) . . . . ?
C69 N18 C65 C66 -1.3(4) . . . . ?
C81 C80 C79 N20 178.9(3) . . . . ?
C81 C80 C79 C78 -3.7(5) . . . . ?
C82 N22 N21 Fe0B -171.76(19) . . . . ?
C82 N22 N21 C80 0.7(3) . . . . ?
C82 C83 C84 C85 177.4(3) . . . . ?
C88 C87 C86 C85 177.7(3) . . . . ?
C88 N24 C92 C91 1.7(6) . . . . ?
C88 C89 C90 C91 1.0(7) . . . . ?
C65 N18 C69 C68 0.6(4) . . . . ?
C65 C64 C63 C62 176.2(3) . . . . ?
C65 C66 C67 C68 0.4(5) . . . . ?
C17 C18 C19 N6 169.4(3) . . . . ?
C17 C18 C19 C20 -10.8(4) . . . . ?
C40 C41 C42 N12 173.3(3) . . . . ?
C40 C41 C42 C43 -9.0(5) . . . . ?
C74 N19 C70 C71 2.8(4) . . . . ?
C74 C75 C76 C77 174.8(3) . . . . ?
C74 C73 C72 C71 1.3(5) . . . . ?
C70 N19 C74 C75 177.7(2) . . . . ?
C70 N19 C74 C73 -2.8(4) . . . . ?
C50 C51 C52 N14 163.7(3) . . . . ?
C50 C51 C52 C53 -17.3(4) . . . . ?
C50 C49 C48 C47 0.4(5) . . . . ?
C75 N20 C79 C80 177.8(2) . . . . ?
C75 N20 C79 C78 0.1(4) . . . . ?
C75 C74 C73 C72 -179.8(3) . . . . ?
C84 C83 C82 N22 -147.1(3) . . . . ?
C84 C83 C82 C81 33.4(4) . . . . ?
C84 C85 C86 C87 2.1(5) . . . . ?
C66 C67 C68 C69 -1.1(5) . . . . ?
C47 N13 C51 C52 179.3(2) . . . . ?
C47 N13 C51 C50 1.2(4) . . . . ?
C46 N12 C42 C41 175.4(3) . . . . ?
C46 N12 C42 C43 -2.4(4) . . . . ?
C73 C74 C75 N20 -169.3(3) . . . . ?
C73 C74 C75 C76 14.4(5) . . . . ?
C73 C72 C71 C70 -1.3(5) . . . . ?
C78 C77 C76 C75 1.0(5) . . . . ?
C86 C87 C88 N24 -176.8(3) . . . . ?
C86 C87 C88 C89 0.1(5) . . . . ?
C23 N6 C19 C18 -179.8(3) . . . . ?
C23 N6 C19 C20 0.4(4) . . . . ?
C76 C77 C78 C79 -0.2(5) . . . . ?
C92 N24 C88 C87 178.4(3) . . . . ?
C92 N24 C88 C89 1.4(5) . . . . ?
C92 C91 C90 C89 2.0(7) . . . . ?
C90 C91 C92 N24 -3.4(6) . . . . ?
