#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713856.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_7713856
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                91.46(3)
_cell_angle_beta                 95.92(3)
_cell_angle_gamma                107.73(3)
_cell_formula_units_Z            2
_cell_length_a                   14.020(3)
_cell_length_b                   14.480(3)
_cell_length_c                   24.340(5)
_cell_measurement_reflns_used    8372
_cell_measurement_temperature    110
_cell_measurement_theta_max      22.661
_cell_measurement_theta_min      1.290
_cell_volume                     4673.0(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      110
_diffrn_measured_fraction_theta_full 0.903
_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  0.0137
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.903
_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            61760
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.661
_diffrn_reflns_theta_min         1.290
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.551
_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         2.042
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1483
_refine_ls_number_reflns         16861
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0525
_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)+(0.0908P)²+3.9276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16209
_reflns_number_total             16861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_110k
_cod_original_cell_volume        4673.0(18)
_cod_database_code               7713856
_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
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
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) C99B(0.22) H99D(0.22)
 H99E(0.22) H99F(0.22) C1A(0.22) N28B(0.22)
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 0.33365(2) 0.42064(2) 0.14911(2) 0.03095(10) Uani 1 1 d . . . . .
Fe0B Fe 0.24467(3) 0.57927(3) 0.37512(2) 0.03657(10) Uani 1 1 d . . . . .
Fe0C Fe 0.09604(3) 0.30374(2) 0.26644(2) 0.03517(10) Uani 1 1 d . . . . .
F2 F 0.13495(14) 0.05057(13) 0.43188(7) 0.0546(4) Uani 1 1 d . . . . .
F4 F 0.17060(14) 0.02564(13) 0.52212(8) 0.0581(4) Uani 1 1 d . . . . .
F9 F 0.72010(17) 0.30134(17) 0.44079(8) 0.0713(6) Uani 1 1 d D . . . .
F1 F 0.29410(15) 0.11462(16) 0.47559(9) 0.0704(5) Uani 1 1 d . . . . .
N8 N 0.33673(15) 0.53526(14) 0.11156(8) 0.0335(4) Uani 1 1 d . . . . .
F3 F 0.1711(2) 0.17576(16) 0.49612(10) 0.0852(7) Uani 1 1 d . . . . .
N7 N 0.45769(15) 0.43813(14) 0.11129(8) 0.0337(4) Uani 1 1 d . . . . .
F11A F 0.6144(2) 0.27047(17) 0.36075(11) 0.0695(6) Uani 0.9 1 d D . P A 1
F15A F 0.5753(5) 0.1763(6) 0.1327(4) 0.095(3) Uani 0.8 1 d D . P B 1
N1 N 0.24427(15) 0.32366(15) 0.09244(9) 0.0359(4) Uani 1 1 d . . . . .
N2 N 0.34070(15) 0.30458(14) 0.18229(9) 0.0342(4) Uani 1 1 d . . . . .
N14 N 0.16347(16) 0.19183(15) 0.27791(10) 0.0391(5) Uani 1 1 d . . . . .
N4 N 0.47265(15) 0.56331(14) 0.24272(8) 0.0339(4) Uani 1 1 d . . . . .
H4 H 0.464924 0.618351 0.231848 0.041 Uiso 1 1 calc R U . . .
N15 N 0.22204(16) 0.36920(15) 0.32768(9) 0.0353(4) Uani 1 1 d . . . . .
F13A F 0.7281(5) 0.2365(4) 0.1044(3) 0.092(2) Uani 0.8 1 d D . P B 1
N3 N 0.42309(15) 0.47612(14) 0.21774(8) 0.0335(4) Uani 1 1 d . . . . .
N22 N 0.35559(16) 0.68745(15) 0.28009(9) 0.0368(4) Uani 1 1 d . . . . .
H22 H 0.417525 0.688564 0.291653 0.044 Uiso 1 1 calc R U . . .
N11 N -0.03340(15) 0.35018(15) 0.25378(9) 0.0373(4) Uani 1 1 d . . . . .
N5 N 0.56287(16) 0.71761(15) 0.32430(9) 0.0371(4) Uani 1 1 d . . . . .
N16 N 0.27340(16) 0.45676(15) 0.35364(9) 0.0366(4) Uani 1 1 d . . . . .
F14A F 0.6555(3) 0.0758(2) 0.10064(18) 0.0740(11) Uani 0.8 1 d D . P B 1
N10 N 0.12951(15) 0.39927(15) 0.20003(9) 0.0343(4) Uani 1 1 d . . . . .
N18 N 0.26281(19) 0.71028(16) 0.41120(10) 0.0443(5) Uani 1 1 d . . . . .
N9 N 0.20835(15) 0.44470(14) 0.17268(8) 0.0339(4) Uani 1 1 d . . . . .
F10A F 0.5902(2) 0.3612(3) 0.43345(11) 0.0868(9) Uani 0.9 1 d D . P A 1
N17 N 0.37723(17) 0.60616(16) 0.41286(9) 0.0413(5) Uani 1 1 d . . . . .
N19 N 0.16790(18) 0.50576(16) 0.43239(10) 0.0442(5) Uani 1 1 d . . . . .
N21 N 0.27483(16) 0.64329(15) 0.30550(9) 0.0377(4) Uani 1 1 d . . . . .
F12A F 0.71612(19) 0.41894(19) 0.38302(12) 0.0792(7) Uani 0.9 1 d D . P A 1
N23 N 0.48567(17) 0.74860(15) 0.19701(9) 0.0397(5) Uani 1 1 d . . . . .
N20 N 0.11240(17) 0.56346(17) 0.34150(10) 0.0438(5) Uani 1 1 d . . . . .
N12 N -0.00361(17) 0.23994(17) 0.33249(11) 0.0461(5) Uani 1 1 d . . . . .
N13 N 0.00648(17) 0.17592(16) 0.20518(11) 0.0447(5) Uani 1 1 d . . . . .
N26 N -0.1169(2) 0.5107(2) 0.03988(12) 0.0558(6) Uani 1 1 d . . . . .
C11 C 0.45450(19) 0.41090(17) 0.24777(10) 0.0345(5) Uani 1 1 d . . . . .
C6 C 0.29138(19) 0.21841(18) 0.15487(11) 0.0379(5) Uani 1 1 d . . . . .
C10 C 0.40795(19) 0.31088(17) 0.22713(10) 0.0351(5) Uani 1 1 d . . . . .
C29 C 0.41463(19) 0.57745(17) 0.08296(10) 0.0356(5) Uani 1 1 d . . . . .
N6 N 0.4931(2) 0.87289(18) 0.32290(12) 0.0534(6) Uani 1 1 d . . . . .
C18 C 0.6216(2) 0.79976(18) 0.35320(11) 0.0391(5) Uani 1 1 d . . . . .
C28 C 0.48694(19) 0.52228(17) 0.08443(10) 0.0349(5) Uani 1 1 d . . . . .
C34 C 0.18312(19) 0.51511(17) 0.14387(10) 0.0345(5) Uani 1 1 d . . . . .
C24 C 0.51754(19) 0.38069(18) 0.11242(10) 0.0366(5) Uani 1 1 d . . . . .
H24 H 0.497241 0.321054 0.129936 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4290(2) 0.22883(19) 0.24651(11) 0.0407(6) Uani 1 1 d . . . . .
H9 H 0.476840 0.233506 0.277936 0.049 Uiso 1 1 calc R U . . .
C83 C 0.4082(2) 0.78196(18) 0.20015(11) 0.0383(5) Uani 1 1 d . . . . .
C33 C 0.25977(19) 0.57297(17) 0.11208(10) 0.0347(5) Uani 1 1 d . . . . .
C57 C 0.27645(19) 0.30734(19) 0.34236(11) 0.0384(5) Uani 1 1 d . . . . .
C30 C 0.4183(2) 0.66000(18) 0.05482(11) 0.0394(5) Uani 1 1 d . . . . .
H30 H 0.473661 0.689297 0.034968 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5780(2) 0.88220(18) 0.35633(11) 0.0399(5) Uani 1 1 d . . . . .
C14 C 0.5998(2) 0.64290(19) 0.32052(11) 0.0384(5) Uani 1 1 d . . . . .
C56 C 0.23703(19) 0.20680(19) 0.31972(11) 0.0396(5) Uani 1 1 d . . . . .
C12 C 0.52709(19) 0.45873(18) 0.29135(10) 0.0375(5) Uani 1 1 d . . . . .
H12 H 0.562312 0.430659 0.318095 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2588(2) 0.65550(18) 0.08475(11) 0.0396(5) Uani 1 1 d . . . . .
H32 H 0.204291 0.681321 0.085631 0.048 Uiso 1 1 calc R U . . .
C13 C 0.53630(19) 0.55584(19) 0.28693(10) 0.0369(5) Uani 1 1 d . . . . .
C27 C 0.5768(2) 0.5512(2) 0.06059(11) 0.0417(6) Uani 1 1 d . . . . .
H27 H 0.595797 0.610572 0.042756 0.050 Uiso 1 1 calc R U . . .
C96 C -0.1023(2) 0.4376(2) 0.03795(12) 0.0474(6) Uani 1 1 d . . . . .
C41 C -0.11530(19) 0.30851(19) 0.27914(12) 0.0410(5) Uani 1 1 d . . . . .
C51 C 0.0397(2) 0.09704(19) 0.20794(13) 0.0462(6) Uani 1 1 d . . . . .
C31 C 0.3396(2) 0.69935(18) 0.05612(11) 0.0421(6) Uani 1 1 d . . . . .
H31 H 0.341163 0.756413 0.037330 0.051 Uiso 1 1 calc R U . . .
C35 C 0.08616(19) 0.51452(18) 0.15103(10) 0.0369(5) Uani 1 1 d . . . . .
H35 H 0.049704 0.554859 0.135263 0.044 Uiso 1 1 calc R U . . .
C87 C 0.5619(2) 0.79751(19) 0.16864(11) 0.0432(6) Uani 1 1 d . . . . .
C59 C 0.35900(19) 0.4487(2) 0.38269(11) 0.0392(5) Uani 1 1 d . . . . .
C58 C 0.3624(2) 0.3543(2) 0.37702(11) 0.0412(6) Uani 1 1 d . . . . .
H58 H 0.412379 0.328200 0.393285 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6234(2) 0.9636(2) 0.39215(12) 0.0447(6) Uani 1 1 d . . . . .
H20 H 0.682338 0.967880 0.416435 0.054 Uiso 1 1 calc R U . . .
C5 C 0.22878(19) 0.22926(18) 0.10513(11) 0.0388(5) Uani 1 1 d . . . . .
C21 C 0.5810(2) 1.0386(2) 0.39177(13) 0.0465(6) Uani 1 1 d . . . . .
H21 H 0.612024 1.095881 0.414992 0.056 Uiso 1 1 calc R U . . .
C1 C 0.19383(19) 0.3411(2) 0.04618(11) 0.0409(5) Uani 1 1 d . . . . .
H1 H 0.205135 0.406437 0.036645 0.049 Uiso 1 1 calc R U . . .
C36 C 0.05521(19) 0.44115(18) 0.18661(11) 0.0365(5) Uani 1 1 d . . . . .
C7 C 0.3082(2) 0.13326(19) 0.17277(12) 0.0435(6) Uani 1 1 d . . . . .
H7 H 0.272504 0.072202 0.154053 0.052 Uiso 1 1 calc R U . . .
C52 C 0.1189(2) 0.10237(19) 0.25319(12) 0.0433(6) Uani 1 1 d . . . . .
C37 C -0.03947(19) 0.40448(18) 0.21044(11) 0.0377(5) Uani 1 1 d . . . . .
C25 C 0.6075(2) 0.4050(2) 0.08910(11) 0.0414(5) Uani 1 1 d . . . . .
H25 H 0.647838 0.362780 0.090719 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4237(2) 0.5367(2) 0.41310(11) 0.0421(6) Uani 1 1 d . . . . .
F16A F 0.5942(3) 0.1650(3) 0.04174(14) 0.0963(10) Uani 0.8 1 d D . P B 1
C80 C 0.1953(2) 0.6573(2) 0.27466(11) 0.0420(6) Uani 1 1 d . . . . .
C61 C 0.5203(2) 0.5542(2) 0.43995(12) 0.0500(7) Uani 1 1 d . . . . .
H61 H 0.552698 0.505348 0.440146 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6941(2) 0.6451(2) 0.34633(12) 0.0450(6) Uani 1 1 d . . . . .
H15 H 0.717005 0.589881 0.343877 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3781(2) 0.13991(19) 0.21852(12) 0.0453(6) Uani 1 1 d . . . . .
H8 H 0.391342 0.082833 0.230872 0.054 Uiso 1 1 calc R U . . .
C55 C 0.2686(2) 0.1304(2) 0.34086(12) 0.0469(6) Uani 1 1 d . . . . .
H55 H 0.319926 0.141469 0.371184 0.056 Uiso 1 1 calc R U . . .
C42 C -0.09612(19) 0.25154(19) 0.32630(12) 0.0419(6) Uani 1 1 d . . . . .
N24 N 0.6420(2) 0.6763(2) 0.19166(14) 0.0667(8) Uani 1 1 d . . . . .
C54 C 0.2224(2) 0.0384(2) 0.31603(14) 0.0525(7) Uani 1 1 d . . . . .
H54 H 0.241801 -0.014953 0.329632 0.063 Uiso 1 1 calc R U . . .
C64 C 0.4233(2) 0.6931(2) 0.43971(11) 0.0461(6) Uani 1 1 d . . . . .
C43 C -0.1662(2) 0.2151(2) 0.36317(12) 0.0433(6) Uani 1 1 d . . . . .
H43 H -0.231532 0.222400 0.357442 0.052 Uiso 1 1 calc R U . . .
C2 C 0.1256(2) 0.2675(2) 0.01156(13) 0.0472(6) Uani 1 1 d . . . . .
H2 H 0.091632 0.282537 -0.021144 0.057 Uiso 1 1 calc R U . . .
C38 C -0.1306(2) 0.4190(2) 0.19002(12) 0.0456(6) Uani 1 1 d . . . . .
H38 H -0.134394 0.457299 0.159232 0.055 Uiso 1 1 calc R U . . .
C79 C 0.0999(2) 0.6121(2) 0.29549(12) 0.0464(6) Uani 1 1 d . . . . .
C63 C 0.5200(2) 0.7151(2) 0.46704(12) 0.0538(7) Uani 1 1 d . . . . .
H63 H 0.552154 0.776935 0.485664 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6377(2) 0.4920(2) 0.06333(12) 0.0443(6) Uani 1 1 d . . . . .
H26 H 0.699728 0.510621 0.047750 0.053 Uiso 1 1 calc R U . . .
C69 C 0.1956(3) 0.7598(2) 0.40893(13) 0.0497(7) Uani 1 1 d . . . . .
H69 H 0.129608 0.729528 0.390807 0.060 Uiso 1 1 calc R U . . .
C81 C 0.2279(2) 0.71307(19) 0.22993(12) 0.0431(6) Uani 1 1 d . . . . .
H81 H 0.187621 0.734445 0.202393 0.052 Uiso 1 1 calc R U . . .
C62 C 0.5686(2) 0.6455(3) 0.46670(13) 0.0552(7) Uani 1 1 d . . . . .
H62 H 0.635219 0.659657 0.484744 0.066 Uiso 1 1 calc R U . . .
C82 C 0.3300(2) 0.73013(18) 0.23441(11) 0.0397(5) Uani 1 1 d . . . . .
C53 C 0.1484(2) 0.0230(2) 0.27176(14) 0.0497(7) Uani 1 1 d . . . . .
H53 H 0.117999 -0.039944 0.254178 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1600(2) 0.1523(2) 0.07249(13) 0.0467(6) Uani 1 1 d . . . . .
H4A H 0.149317 0.087241 0.082567 0.056 Uiso 1 1 calc R U . . .
C88 C 0.6478(2) 0.7581(2) 0.16641(12) 0.0455(6) Uani 1 1 d . . . . .
N25 N 0.3659(2) 0.2183(3) 0.00060(17) 0.0790(10) Uani 1 1 d . . . . .
C65 C 0.3570(2) 0.7545(2) 0.43773(12) 0.0476(6) Uani 1 1 d . . . . .
C17 C 0.7171(2) 0.8082(2) 0.37876(13) 0.0464(6) Uani 1 1 d . . . . .
H17 H 0.757264 0.867176 0.398266 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1077(2) 0.1720(2) 0.02521(14) 0.0518(7) Uani 1 1 d . . . . .
H3 H 0.060253 0.120750 0.002454 0.062 Uiso 1 1 calc R U . . .
C44 C -0.1397(2) 0.1681(2) 0.40818(13) 0.0474(6) Uani 1 1 d . . . . .
H44 H -0.186404 0.143031 0.433850 0.057 Uiso 1 1 calc R U . . .
C40 C -0.2079(2) 0.3215(2) 0.26110(13) 0.0488(6) Uani 1 1 d . . . . .
H40 H -0.265293 0.293283 0.279639 0.059 Uiso 1 1 calc R U . . .
C74 C 0.0653(2) 0.4772(2) 0.41892(13) 0.0510(7) Uani 1 1 d . . . . .
C70 C 0.2059(3) 0.4752(2) 0.47839(13) 0.0511(7) Uani 1 1 d . . . . .
H70 H 0.276739 0.497334 0.488514 0.061 Uiso 1 1 calc R U . . .
C50 C 0.0021(2) 0.0188(2) 0.16889(15) 0.0532(7) Uani 1 1 d . . . . .
H50 H 0.025746 -0.035966 0.171725 0.064 Uiso 1 1 calc R U . . .
C75 C 0.0338(2) 0.5184(2) 0.36916(14) 0.0519(7) Uani 1 1 d . . . . .
C16 C 0.7531(2) 0.7291(2) 0.37540(13) 0.0500(7) Uani 1 1 d . . . . .
H16 H 0.818015 0.733119 0.393070 0.060 Uiso 1 1 calc R U . . .
C39 C -0.2150(2) 0.3760(2) 0.21603(13) 0.0512(7) Uani 1 1 d . . . . .
H39 H -0.278041 0.383930 0.202815 0.061 Uiso 1 1 calc R U . . .
C84 C 0.3974(2) 0.8637(2) 0.17319(13) 0.0496(7) Uani 1 1 d . . . . .
H84 H 0.339762 0.884491 0.175246 0.060 Uiso 1 1 calc R U . . .
C49 C -0.0696(2) 0.0211(2) 0.12610(15) 0.0579(8) Uani 1 1 d . . . . .
H49 H -0.094523 -0.031132 0.098787 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4939(2) 1.0295(2) 0.35764(14) 0.0521(7) Uani 1 1 d . . . . .
H22A H 0.463207 1.079674 0.356895 0.063 Uiso 1 1 calc R U . . .
C66 C 0.3845(3) 0.8489(2) 0.46098(14) 0.0604(8) Uani 1 1 d . . . . .
H66 H 0.450825 0.878688 0.478872 0.072 Uiso 1 1 calc R U . . .
C95 C -0.0833(3) 0.3444(3) 0.03600(16) 0.0620(8) Uani 1 1 d . . . . .
H95A H -0.069318 0.329647 -0.001311 0.093 Uiso 1 1 calc R U . . .
H95B H -0.142631 0.293510 0.045308 0.093 Uiso 1 1 calc R U . . .
H95C H -0.024991 0.347089 0.062687 0.093 Uiso 1 1 calc R U . . .
C47 C -0.0647(2) 0.1753(2) 0.16442(14) 0.0521(7) Uani 1 1 d . . . . .
H47 H -0.089680 0.229329 0.163164 0.063 Uiso 1 1 calc R U . . .
C48 C -0.1048(2) 0.1007(2) 0.12350(16) 0.0579(8) Uani 1 1 d . . . . .
H48 H -0.154665 0.104147 0.094764 0.070 Uiso 1 1 calc R U . . .
C46 C 0.0206(2) 0.1952(2) 0.37654(15) 0.0558(8) Uani 1 1 d . . . . .
H46 H 0.086149 0.188439 0.381605 0.067 Uiso 1 1 calc R U . . .
C85 C 0.4747(3) 0.9121(2) 0.14359(15) 0.0580(8) Uani 1 1 d . . . . .
H85 H 0.470788 0.967296 0.124361 0.070 Uiso 1 1 calc R U . . .
C67 C 0.3151(3) 0.8991(2) 0.45794(14) 0.0654(10) Uani 1 1 d . . . . .
H67 H 0.333060 0.963896 0.473385 0.079 Uiso 1 1 calc R U . . .
C94 C 0.3646(3) 0.1423(3) 0.01105(17) 0.0648(9) Uani 1 1 d . . . . .
C73 C 0.0012(3) 0.4139(2) 0.45103(16) 0.0622(9) Uani 1 1 d . . . . .
H73 H -0.069749 0.393956 0.441019 0.075 Uiso 1 1 calc R U . . .
C77 C -0.0754(3) 0.5710(3) 0.30328(16) 0.0675(10) Uani 1 1 d . . . . .
H77 H -0.140665 0.573617 0.290194 0.081 Uiso 1 1 calc R U . . .
C78 C 0.0055(2) 0.6171(3) 0.27550(14) 0.0585(8) Uani 1 1 d . . . . .
H78 H -0.003378 0.651354 0.243568 0.070 Uiso 1 1 calc R U . . .
C68 C 0.2196(3) 0.8541(2) 0.43226(14) 0.0598(8) Uani 1 1 d . . . . .
H68 H 0.170205 0.886958 0.430399 0.072 Uiso 1 1 calc R U . . .
C86 C 0.5578(2) 0.8800(2) 0.14199(14) 0.0551(7) Uani 1 1 d . . . . .
H86 H 0.611981 0.914410 0.122657 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4523(3) 0.9450(2) 0.32439(15) 0.0602(8) Uani 1 1 d . . . . .
H23 H 0.391299 0.937727 0.301294 0.072 Uiso 1 1 calc R U . . .
C72 C 0.0418(3) 0.3807(2) 0.49746(17) 0.0703(11) Uani 1 1 d . . . . .
H72 H -0.000980 0.336479 0.519360 0.084 Uiso 1 1 calc R U . . .
C45 C -0.0447(2) 0.1580(2) 0.41540(15) 0.0560(8) Uani 1 1 d . . . . .
H45 H -0.024429 0.126406 0.446140 0.067 Uiso 1 1 calc R U . . .
C91 C 0.8011(2) 0.6773(3) 0.16404(16) 0.0618(8) Uani 1 1 d . . . . .
H91 H 0.854314 0.649316 0.165471 0.074 Uiso 1 1 calc R U . . .
C76 C -0.0630(2) 0.5210(3) 0.34984(16) 0.0630(9) Uani 1 1 d . . . . .
H76 H -0.119237 0.488881 0.368392 0.076 Uiso 1 1 calc R U . . .
C71 C 0.1453(3) 0.4119(2) 0.51217(15) 0.0634(9) Uani 1 1 d . . . . .
H71 H 0.174255 0.390733 0.544543 0.076 Uiso 1 1 calc R U . . .
B3 B 0.6575(2) 0.3351(2) 0.40567(13) 0.0430(6) Uani 1 1 d D . . . .
C92 C 0.7163(3) 0.6369(3) 0.18956(18) 0.0689(10) Uani 1 1 d . . . . .
H92 H 0.710255 0.577517 0.206711 0.083 Uiso 1 1 calc R U . . .
B1 B 0.1918(3) 0.0928(2) 0.48149(15) 0.0492(7) Uani 1 1 d . . . . .
C89 C 0.7292(3) 0.7997(3) 0.1371(2) 0.0778(12) Uani 1 1 d . . . . .
H89 H 0.731611 0.856075 0.117408 0.093 Uiso 1 1 calc R U . . .
C90 C 0.8058(3) 0.7591(3) 0.1366(2) 0.0837(13) Uani 1 1 d . . . . .
H90 H 0.861943 0.787984 0.117273 0.100 Uiso 1 1 calc R U . . .
C93 C 0.3622(4) 0.0447(3) 0.0254(2) 0.0876(13) Uani 1 1 d . . . . .
H93A H 0.365651 0.006846 -0.007879 0.131 Uiso 1 1 calc R U . . .
H93B H 0.299506 0.013144 0.041060 0.131 Uiso 1 1 calc R U . . .
H93C H 0.419943 0.048358 0.052723 0.131 Uiso 1 1 calc R U . . .
B4 B 0.6398(3) 0.1626(3) 0.0978(2) 0.0639(10) Uani 1 1 d D . . . .
N28A N 0.0066(6) 0.8038(5) 0.3423(5) 0.163(3) Uani 0.78 1 d D U P C 1
C100 C -0.0212(5) 0.8683(5) 0.3464(4) 0.118(2) Uani 0.78 1 d D U P C 1
C99A C -0.0523(4) 0.9502(4) 0.3547(3) 0.0984(19) Uani 0.78 1 d D U P C 1
H99A H -0.102741 0.952214 0.324138 0.148 Uiso 0.78 1 calc R U P C 1
H99B H 0.005933 1.008903 0.356081 0.148 Uiso 0.78 1 calc R U P C 1
H99C H -0.081765 0.946760 0.389674 0.148 Uiso 0.78 1 calc R U P C 1
N27B N 0.7919(8) 0.9993(10) 0.2530(5) 0.149(4) Uani 0.7 1 d D U P D 1
C98B C 0.7279(6) 1.0314(6) 0.2489(3) 0.101(2) Uani 0.7 1 d D U P D 1
C97B C 0.6469(6) 1.0724(5) 0.2442(3) 0.100(2) Uani 0.7 1 d D U P D 1
H97A H 0.641521 1.098652 0.207718 0.150 Uiso 0.7 1 calc R U P D 1
H97B H 0.659952 1.124757 0.273019 0.150 Uiso 0.7 1 calc R U P D 1
H97C H 0.583669 1.022042 0.248744 0.150 Uiso 0.7 1 calc R U P D 1
N27A N 0.9105(14) 0.8467(13) 0.2699(8) 0.125(5) Uani 0.3 1 d D U P E 2
C98A C 0.8638(15) 0.8989(14) 0.2690(8) 0.106(5) Uani 0.3 1 d D U P E 2
C97A C 0.814(3) 0.974(2) 0.2694(14) 0.129(9) Uani 0.3 1 d D U P E 2
H97D H 0.835961 1.017932 0.240144 0.194 Uiso 0.3 1 calc R U P E 2
H97E H 0.831762 1.010219 0.305375 0.194 Uiso 0.3 1 calc R U P E 2
H97F H 0.740799 0.943186 0.262882 0.194 Uiso 0.3 1 calc R U P E 2
F13B F 0.6924(10) 0.1282(10) 0.1556(6) 0.112(5) Uani 0.2 1 d D U P B 2
F11B F 0.667(2) 0.330(2) 0.3513(6) 0.084(7) Uani 0.1 1 d D U P A 2
F10B F 0.5597(10) 0.2646(11) 0.4069(10) 0.067(5) Uani 0.1 1 d D U P A 2
F12B F 0.641(2) 0.4178(13) 0.4182(11) 0.075(6) Uani 0.1 1 d D U P A 2
F15B F 0.5675(15) 0.1791(14) 0.1210(12) 0.058(5) Uani 0.2 1 d D U P B 2
F16B F 0.7215(16) 0.2345(15) 0.0890(10) 0.071(7) Uani 0.2 1 d D U P B 2
F14B F 0.6261(15) 0.0824(12) 0.0731(7) 0.099(6) Uani 0.2 1 d D U P B 2
F5 F 0.16715(19) 0.89513(18) 0.15066(12) 0.0901(8) Uani 1 1 d . . . . .
F6 F 0.0507(2) 0.8904(2) 0.08004(11) 0.0953(9) Uani 1 1 d . . . . .
F8 F 0.07023(18) 0.75059(17) 0.10859(13) 0.0904(8) Uani 1 1 d . . . . .
F7 F 0.1910(2) 0.8471(2) 0.06662(14) 0.1030(9) Uani 1 1 d . . . . .
B2 B 0.1171(3) 0.8462(3) 0.10216(18) 0.0594(9) Uani 1 1 d . . . . .
C99B C -0.006(3) 0.776(3) 0.3997(16) 0.134(9) Uani 0.22 1 d D U P F 2
H99D H -0.056551 0.757393 0.367104 0.200 Uiso 0.22 1 calc R U P F 2
H99E H -0.012710 0.720674 0.422782 0.200 Uiso 0.22 1 calc R U P F 2
H99F H 0.061608 0.796935 0.387782 0.200 Uiso 0.22 1 calc R U P F 2
C1A C -0.018(4) 0.839(3) 0.4246(19) 0.204(12) Uani 0.22 1 d D U P F 2
N28B N -0.029(4) 0.872(4) 0.4785(18) 0.264(15) Uani 0.22 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 79.93(9) . . ?
N8 Fe0A N1 98.51(9) . . ?
N8 Fe0A N2 174.23(8) . . ?
N8 Fe0A N3 101.11(9) . . ?
N8 Fe0A N9 79.91(9) . . ?
N7 Fe0A N9 159.83(8) . . ?
N1 Fe0A N7 94.63(9) . . ?
N1 Fe0A N9 87.72(9) . . ?
N2 Fe0A N7 94.42(9) . . ?
N2 Fe0A N1 80.68(9) . . ?
N2 Fe0A N3 79.69(9) . . ?
N2 Fe0A N9 105.72(9) . . ?
N3 Fe0A N7 87.80(9) . . ?
N3 Fe0A N1 160.35(9) . . ?
N3 Fe0A N9 96.70(9) . . ?
N18 Fe0B N16 160.21(10) . . ?
N17 Fe0B N16 80.31(10) . . ?
N17 Fe0B N18 79.92(11) . . ?
N17 Fe0B N19 98.50(10) . . ?
N17 Fe0B N21 100.78(10) . . ?
N19 Fe0B N16 86.99(9) . . ?
N19 Fe0B N18 95.03(9) . . ?
N21 Fe0B N16 96.45(9) . . ?
N21 Fe0B N18 88.13(9) . . ?
N21 Fe0B N19 160.71(10) . . ?
N20 Fe0B N16 105.18(10) . . ?
N20 Fe0B N18 94.56(11) . . ?
N20 Fe0B N17 174.42(10) . . ?
N20 Fe0B N19 81.03(11) . . ?
N20 Fe0B N21 79.76(10) . . ?
N14 Fe0C N15 77.21(9) . . ?
N14 Fe0C N10 121.00(8) . . ?
N14 Fe0C N12 88.12(8) . . ?
N14 Fe0C N13 72.80(9) . . ?
N15 Fe0C N10 101.75(8) . . ?
N15 Fe0C N12 91.52(9) . . ?
N15 Fe0C N13 149.86(8) . . ?
N11 Fe0C N14 150.73(9) . . ?
N11 Fe0C N15 124.13(8) . . ?
N11 Fe0C N10 77.35(8) . . ?
N11 Fe0C N12 72.84(8) . . ?
N11 Fe0C N13 85.05(9) . . ?
N10 Fe0C N12 149.88(8) . . ?
N10 Fe0C N13 91.24(9) . . ?
N12 Fe0C N13 90.44(10) . . ?
C29 N8 Fe0A 120.01(16) . . ?
C29 N8 C33 119.7(2) . . ?
C33 N8 Fe0A 120.24(16) . . ?
C28 N7 Fe0A 114.48(16) . . ?
C24 N7 Fe0A 127.77(17) . . ?
C24 N7 C28 117.6(2) . . ?
C5 N1 Fe0A 114.54(18) . . ?
C1 N1 Fe0A 127.21(18) . . ?
C1 N1 C5 118.1(2) . . ?
C6 N2 Fe0A 118.69(18) . . ?
C6 N2 C10 121.0(2) . . ?
C10 N2 Fe0A 119.23(17) . . ?
C56 N14 Fe0C 116.55(17) . . ?
C56 N14 C52 120.8(2) . . ?
C52 N14 Fe0C 120.84(19) . . ?
N3 N4 H4 124.4 . . ?
N3 N4 C13 111.1(2) . . ?
C13 N4 H4 124.4 . . ?
N16 N15 Fe0C 140.31(16) . . ?
N16 N15 C57 106.6(2) . . ?
C57 N15 Fe0C 112.65(17) . . ?
N4 N3 Fe0A 138.80(16) . . ?
N4 N3 C11 106.0(2) . . ?
C11 N3 Fe0A 114.78(17) . . ?
N21 N22 H22 124.2 . . ?
N21 N22 C82 111.6(2) . . ?
C82 N22 H22 124.2 . . ?
C41 N11 Fe0C 120.71(17) . . ?
C37 N11 Fe0C 116.88(16) . . ?
C37 N11 C41 120.5(2) . . ?
C14 N5 C18 117.9(2) . . ?
N15 N16 Fe0B 137.41(16) . . ?
N15 N16 C59 108.0(2) . . ?
C59 N16 Fe0B 112.55(18) . . ?
N9 N10 Fe0C 139.54(16) . . ?
N9 N10 C36 107.20(19) . . ?
C36 N10 Fe0C 112.08(16) . . ?
C69 N18 Fe0B 127.4(2) . . ?
C69 N18 C65 118.2(2) . . ?
C65 N18 Fe0B 114.30(19) . . ?
N10 N9 Fe0A 138.41(15) . . ?
N10 N9 C34 107.63(19) . . ?
C34 N9 Fe0A 112.15(16) . . ?
C60 N17 Fe0B 119.65(19) . . ?
C64 N17 Fe0B 119.9(2) . . ?
C64 N17 C60 120.4(3) . . ?
C74 N19 Fe0B 114.0(2) . . ?
C70 N19 Fe0B 126.8(2) . . ?
C70 N19 C74 118.9(3) . . ?
N22 N21 Fe0B 138.58(18) . . ?
N22 N21 C80 105.7(2) . . ?
C80 N21 Fe0B 115.37(18) . . ?
C83 N23 C87 119.1(2) . . ?
C79 N20 Fe0B 118.9(2) . . ?
C75 N20 Fe0B 118.5(2) . . ?
C75 N20 C79 121.5(3) . . ?
C42 N12 Fe0C 115.18(18) . . ?
C46 N12 Fe0C 126.96(18) . . ?
C46 N12 C42 117.8(2) . . ?
C51 N13 Fe0C 114.47(19) . . ?
C47 N13 Fe0C 127.33(19) . . ?
C47 N13 C51 117.7(3) . . ?
N3 C11 C10 114.2(2) . . ?
N3 C11 C12 110.3(2) . . ?
C12 C11 C10 135.5(2) . . ?
N2 C6 C5 111.9(2) . . ?
N2 C6 C7 120.5(3) . . ?
C7 C6 C5 127.4(3) . . ?
N2 C10 C11 111.0(2) . . ?
N2 C10 C9 121.2(2) . . ?
C9 C10 C11 127.8(3) . . ?
N8 C29 C28 111.5(2) . . ?
N8 C29 C30 121.3(2) . . ?
C30 C29 C28 127.2(2) . . ?
C23 N6 C19 118.1(3) . . ?
N5 C18 C19 116.5(2) . . ?
N5 C18 C17 122.3(2) . . ?
C17 C18 C19 121.3(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 121.0 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 117.3(2) . . ?
N23 C83 C84 123.7(3) . . ?
C84 C83 C82 119.0(2) . . ?
N8 C33 C34 110.7(2) . . ?
N8 C33 C32 121.9(2) . . ?
C32 C33 C34 127.5(2) . . ?
N15 C57 C56 117.8(2) . . ?
C58 C57 N15 111.3(2) . . ?
C58 C57 C56 130.9(2) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.8(2) . . ?
C31 C30 H30 120.6 . . ?
N6 C19 C18 116.5(2) . . ?
N6 C19 C20 121.9(2) . . ?
C20 C19 C18 121.6(2) . . ?
N5 C14 C13 116.9(2) . . ?
N5 C14 C15 123.1(2) . . ?
C15 C14 C13 120.0(2) . . ?
N14 C56 C57 114.1(2) . . ?
N14 C56 C55 121.7(3) . . ?
C55 C56 C57 124.2(3) . . ?
C11 C12 H12 127.6 . . ?
C13 C12 C11 104.7(2) . . ?
C13 C12 H12 127.6 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.2(2) . . ?
C31 C32 H32 120.9 . . ?
N4 C13 C14 120.8(2) . . ?
N4 C13 C12 107.9(2) . . ?
C12 C13 C14 131.4(2) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 C28 118.9(2) . . ?
C26 C27 H27 120.6 . . ?
N26 C96 C95 179.5(4) . . ?
N11 C41 C42 114.0(2) . . ?
N11 C41 C40 120.5(3) . . ?
C40 C41 C42 125.5(2) . . ?
N13 C51 C52 115.3(3) . . ?
N13 C51 C50 121.3(3) . . ?
C50 C51 C52 123.4(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(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 117.4(2) . . ?
N23 C87 C86 120.6(3) . . ?
C86 C87 C88 121.9(3) . . ?
N16 C59 C58 110.3(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 120.6 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20 120.6 . . ?
N1 C5 C6 113.5(2) . . ?
N1 C5 C4 121.9(3) . . ?
C4 C5 C6 124.6(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.7 . . ?
N10 C36 C35 110.9(2) . . ?
N10 C36 C37 118.4(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 114.7(2) . . ?
N14 C52 C53 120.3(3) . . ?
C53 C52 C51 125.0(3) . . ?
N11 C37 C36 113.4(2) . . ?
N11 C37 C38 121.5(2) . . ?
C38 C37 C36 125.1(2) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
N17 C60 C59 110.6(2) . . ?
N17 C60 C61 121.0(3) . . ?
C61 C60 C59 128.4(3) . . ?
N21 C80 C79 113.4(3) . . ?
N21 C80 C81 110.0(2) . . ?
C81 C80 C79 136.5(3) . . ?
C60 C61 H61 120.9 . . ?
C60 C61 C62 118.2(3) . . ?
C62 C61 H61 120.9 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.3(3) . . ?
C16 C15 H15 120.9 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.2 . . ?
C54 C55 C56 117.7(3) . . ?
C54 C55 H55 121.2 . . ?
N12 C42 C41 115.2(2) . . ?
N12 C42 C43 121.8(3) . . ?
C43 C42 C41 123.0(2) . . ?
C88 N24 C92 118.9(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
N17 C64 C63 121.2(3) . . ?
N17 C64 C65 111.5(3) . . ?
C63 C64 C65 127.2(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(2) . . ?
C44 C43 H43 120.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(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 120.7(3) . . ?
C78 C79 C80 128.0(3) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 C64 118.8(3) . . ?
C62 C63 H63 120.6 . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N18 C69 H69 118.9 . . ?
N18 C69 C68 122.2(3) . . ?
C68 C69 H69 118.9 . . ?
C80 C81 H81 127.3 . . ?
C82 C81 C80 105.4(2) . . ?
C82 C81 H81 127.3 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 120.1(2) . . ?
N22 C82 C81 107.3(2) . . ?
C81 C82 C83 132.6(2) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.7(3) . . ?
C54 C53 H53 120.6 . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4A 120.5 . . ?
N24 C88 C87 116.9(3) . . ?
N24 C88 C89 119.9(3) . . ?
C89 C88 C87 123.1(3) . . ?
N18 C65 C64 113.9(2) . . ?
N18 C65 C66 121.5(3) . . ?
C66 C65 C64 124.6(3) . . ?
C18 C17 H17 120.6 . . ?
C18 C17 C16 118.9(3) . . ?
C16 C17 H17 120.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.2(3) . . ?
C39 C40 H40 120.4 . . ?
N19 C74 C75 113.4(3) . . ?
N19 C74 C73 121.1(3) . . ?
C73 C74 C75 125.4(3) . . ?
N19 C70 H70 118.8 . . ?
N19 C70 C71 122.4(3) . . ?
C71 C70 H70 118.8 . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.8(3) . . ?
C49 C50 H50 120.1 . . ?
N20 C75 C74 112.2(3) . . ?
N20 C75 C76 119.4(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 H39 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C83 C84 H84 121.6 . . ?
C85 C84 C83 116.7(3) . . ?
C85 C84 H84 121.6 . . ?
C50 C49 H49 120.4 . . ?
C50 C49 C48 119.1(3) . . ?
C48 C49 H49 120.4 . . ?
C21 C22 H22A 121.1 . . ?
C21 C22 C23 117.8(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 117.7(3) . . ?
C49 C48 H48 121.2 . . ?
C47 C48 H48 121.2 . . ?
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 120.5 . . ?
C68 C67 C66 119.0(3) . . ?
C68 C67 H67 120.5 . . ?
N25 C94 C93 179.0(5) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 C74 119.2(3) . . ?
C72 C73 H73 120.4 . . ?
C78 C77 H77 119.4 . . ?
C78 C77 C76 121.2(3) . . ?
C76 C77 H77 119.4 . . ?
C79 C78 H78 120.9 . . ?
C77 C78 C79 118.2(4) . . ?
C77 C78 H78 120.9 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.4(3) . . ?
C67 C68 H68 120.3 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 C87 119.9(3) . . ?
C85 C86 H86 120.0 . . ?
N6 C23 C22 123.7(3) . . ?
N6 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
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 119.0(3) . . ?
C77 C76 H76 120.5 . . ?
C70 C71 H71 120.7 . . ?
C72 C71 C70 118.5(4) . . ?
C72 C71 H71 120.7 . . ?
F9 B3 F11A 111.4(2) . . ?
F9 B3 F12A 108.3(3) . . ?
F9 B3 F10B 103.7(8) . . ?
F11A B3 F12A 104.8(3) . . ?
F10A B3 F9 110.7(3) . . ?
F10A B3 F11A 114.0(3) . . ?
F10A B3 F12A 107.3(3) . . ?
F11B B3 F9 117.6(9) . . ?
F11B B3 F10B 100.7(18) . . ?
F12B B3 F9 120.5(11) . . ?
F12B B3 F11B 108.4(17) . . ?
F12B B3 F10B 102.4(15) . . ?
N24 C92 C91 123.8(3) . . ?
N24 C92 H92 118.1 . . ?
C91 C92 H92 118.1 . . ?
F2 B1 F4 108.8(3) . . ?
F2 B1 F1 109.4(3) . . ?
F4 B1 F1 107.5(3) . . ?
F3 B1 F2 110.3(3) . . ?
F3 B1 F4 111.2(3) . . ?
F3 B1 F1 109.6(3) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 119.9(3) . . ?
C90 C89 H89 120.0 . . ?
C91 C90 C89 119.8(3) . . ?
C91 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
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 107.5(5) . . ?
F13A B4 F16A 106.3(4) . . ?
F14A B4 F15A 113.9(5) . . ?
F14A B4 F13A 111.5(4) . . ?
F14A B4 F16A 105.8(4) . . ?
F15B B4 F13B 94.7(13) . . ?
F15B B4 F16B 121.5(13) . . ?
F16B B4 F13B 95.8(12) . . ?
F14B B4 F13B 91.9(10) . . ?
F14B B4 F15B 119.8(12) . . ?
F14B B4 F16B 117.1(13) . . ?
N28A C100 C99A 176.5(12) . . ?
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 179.5(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 174(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 106.8(3) . . ?
F6 B2 F5 109.8(3) . . ?
F6 B2 F8 111.1(3) . . ?
F6 B2 F7 111.4(4) . . ?
F8 B2 F5 112.5(4) . . ?
F8 B2 F7 105.1(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 144(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 1.906(2) . ?
Fe0A N7 2.003(2) . ?
Fe0A N1 1.979(2) . ?
Fe0A N2 1.908(2) . ?
Fe0A N3 1.973(2) . ?
Fe0A N9 2.026(2) . ?
Fe0B N16 2.003(2) . ?
Fe0B N18 2.002(2) . ?
Fe0B N17 1.907(2) . ?
Fe0B N19 1.980(2) . ?
Fe0B N21 1.974(2) . ?
Fe0B N20 1.892(2) . ?
Fe0C N14 2.121(2) . ?
Fe0C N15 2.146(2) . ?
Fe0C N11 2.116(2) . ?
Fe0C N10 2.150(2) . ?
Fe0C N12 2.268(2) . ?
Fe0C N13 2.299(3) . ?
F2 B1 1.391(4) . ?
F4 B1 1.395(4) . ?
F9 B3 1.367(3) . ?
F1 B1 1.395(4) . ?
N8 C29 1.350(3) . ?
N8 C33 1.351(3) . ?
F3 B1 1.366(4) . ?
N7 C28 1.368(3) . ?
N7 C24 1.348(3) . ?
F11A B3 1.380(4) . ?
F15A B4 1.356(8) . ?
N1 C5 1.366(3) . ?
N1 C1 1.338(3) . ?
N2 C6 1.348(3) . ?
N2 C10 1.349(3) . ?
N14 C56 1.335(4) . ?
N14 C52 1.349(4) . ?
N4 H4 0.8800 . ?
N4 N3 1.336(3) . ?
N4 C13 1.354(3) . ?
N15 N16 1.355(3) . ?
N15 C57 1.374(3) . ?
F13A B4 1.360(7) . ?
N3 C11 1.357(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.341(3) . ?
N22 C82 1.354(3) . ?
N11 C41 1.344(3) . ?
N11 C37 1.343(3) . ?
N5 C18 1.352(3) . ?
N5 C14 1.339(3) . ?
N16 C59 1.367(3) . ?
F14A B4 1.343(5) . ?
N10 N9 1.353(3) . ?
N10 C36 1.373(3) . ?
N18 C69 1.345(4) . ?
N18 C65 1.364(4) . ?
N9 C34 1.364(3) . ?
F10A B3 1.351(4) . ?
N17 C60 1.355(4) . ?
N17 C64 1.344(4) . ?
N19 C74 1.371(4) . ?
N19 C70 1.333(4) . ?
N21 C80 1.350(3) . ?
F12A B3 1.404(4) . ?
N23 C83 1.324(3) . ?
N23 C87 1.355(4) . ?
N20 C79 1.362(4) . ?
N20 C75 1.353(4) . ?
N12 C42 1.352(3) . ?
N12 C46 1.333(4) . ?
N13 C51 1.360(3) . ?
N13 C47 1.330(4) . ?
N26 C96 1.139(4) . ?
C11 C10 1.447(4) . ?
C11 C12 1.397(4) . ?
C6 C5 1.461(4) . ?
C6 C7 1.396(3) . ?
C10 C9 1.391(3) . ?
C29 C28 1.468(3) . ?
C29 C30 1.383(3) . ?
N6 C19 1.339(4) . ?
N6 C23 1.335(4) . ?
C18 C19 1.502(4) . ?
C18 C17 1.385(4) . ?
C28 C27 1.393(3) . ?
C34 C33 1.453(3) . ?
C34 C35 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.388(4) . ?
C83 C82 1.476(4) . ?
C83 C84 1.408(4) . ?
C33 C32 1.385(3) . ?
C57 C56 1.461(4) . ?
C57 C58 1.374(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(4) . ?
C19 C20 1.390(4) . ?
C14 C13 1.471(4) . ?
C14 C15 1.395(4) . ?
C56 C55 1.401(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.380(4) . ?
C96 C95 1.454(4) . ?
C41 C42 1.480(4) . ?
C41 C40 1.396(4) . ?
C51 C52 1.464(4) . ?
C51 C50 1.394(4) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C87 C88 1.487(4) . ?
C87 C86 1.387(4) . ?
C59 C58 1.385(4) . ?
C59 C60 1.451(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C5 C4 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(4) . ?
C36 C37 1.458(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(4) . ?
C52 C53 1.404(4) . ?
C37 C38 1.401(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C60 C61 1.387(4) . ?
F16A B4 1.452(6) . ?
C80 C79 1.448(4) . ?
C80 C81 1.403(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.396(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(4) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.384(5) . ?
C42 C43 1.393(4) . ?
N24 C88 1.333(4) . ?
N24 C92 1.336(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.379(5) . ?
C64 C63 1.386(4) . ?
C64 C65 1.467(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(4) . ?
C79 C78 1.386(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.378(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.393(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.370(4) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.383(4) . ?
C88 C89 1.395(4) . ?
N25 C94 1.132(5) . ?
C65 C66 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.389(4) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.377(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(4) . ?
C74 C75 1.451(5) . ?
C74 C73 1.393(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.395(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(5) . ?
C75 C76 1.401(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.382(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.384(4) . ?
C22 H22A 0.9500 . ?
C22 C23 1.382(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.391(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.388(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.382(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.372(6) . ?
C94 C93 1.455(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.377(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(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 1.387(6) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.374(5) . ?
C91 C90 1.361(6) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.344(14) . ?
B3 F10B 1.443(13) . ?
B3 F12B 1.323(12) . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.374(5) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.677(14) . ?
B4 F15B 1.29(2) . ?
B4 F16B 1.334(16) . ?
B4 F14B 1.246(16) . ?
N28A C100 1.122(6) . ?
C100 C99A 1.399(7) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.128(7) . ?
C98B C97B 1.429(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 . ?
F5 B2 1.368(5) . ?
F6 B2 1.357(4) . ?
F8 B2 1.361(5) . ?
F7 B2 1.414(5) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.14(2) . ?
C1A N28B 1.42(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 1.9(3) . . . . ?
Fe0A N8 C29 C30 179.28(19) . . . . ?
Fe0A N8 C33 C34 0.3(3) . . . . ?
Fe0A N8 C33 C32 -179.3(2) . . . . ?
Fe0A N7 C28 C29 -7.0(3) . . . . ?
Fe0A N7 C28 C27 173.5(2) . . . . ?
Fe0A N7 C24 C25 -173.4(2) . . . . ?
Fe0A N1 C5 C6 -7.2(3) . . . . ?
Fe0A N1 C5 C4 173.5(2) . . . . ?
Fe0A N1 C1 C2 -173.9(2) . . . . ?
Fe0A N2 C6 C5 -6.9(3) . . . . ?
Fe0A N2 C6 C7 168.99(19) . . . . ?
Fe0A N2 C10 C11 9.0(3) . . . . ?
Fe0A N2 C10 C9 -167.98(18) . . . . ?
Fe0A N3 C11 C10 -6.4(3) . . . . ?
Fe0A N3 C11 C12 172.39(15) . . . . ?
Fe0A N9 C34 C33 -13.1(3) . . . . ?
Fe0A N9 C34 C35 165.99(17) . . . . ?
Fe0B N16 C59 C58 165.04(16) . . . . ?
Fe0B N16 C59 C60 -13.5(3) . . . . ?
Fe0B N18 C69 C68 -174.9(2) . . . . ?
Fe0B N18 C65 C64 -6.2(3) . . . . ?
Fe0B N18 C65 C66 174.7(2) . . . . ?
Fe0B N17 C60 C59 -0.3(3) . . . . ?
Fe0B N17 C60 C61 179.7(2) . . . . ?
Fe0B N17 C64 C63 -179.4(2) . . . . ?
Fe0B N17 C64 C65 3.3(3) . . . . ?
Fe0B N19 C74 C75 -8.2(3) . . . . ?
Fe0B N19 C74 C73 171.2(2) . . . . ?
Fe0B N19 C70 C71 -170.4(2) . . . . ?
Fe0B N21 C80 C79 -6.9(3) . . . . ?
Fe0B N21 C80 C81 173.11(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 168.8(2) . . . . ?
Fe0C N14 C56 C57 -14.5(3) . . . . ?
Fe0C N14 C56 C55 162.6(2) . . . . ?
Fe0C N14 C52 C51 15.9(3) . . . . ?
Fe0C N14 C52 C53 -163.2(2) . . . . ?
Fe0C N15 N16 Fe0B 28.2(4) . . . . ?
Fe0C N15 N16 C59 -170.00(19) . . . . ?
Fe0C N15 C57 C56 -6.0(3) . . . . ?
Fe0C N15 C57 C58 173.53(16) . . . . ?
Fe0C N11 C41 C42 16.4(3) . . . . ?
Fe0C N11 C41 C40 -164.3(2) . . . . ?
Fe0C N11 C37 C36 -13.3(3) . . . . ?
Fe0C N11 C37 C38 164.0(2) . . . . ?
Fe0C N10 N9 Fe0A 33.0(4) . . . . ?
Fe0C N10 N9 C34 -164.4(2) . . . . ?
Fe0C N10 C36 C35 169.41(17) . . . . ?
Fe0C N10 C36 C37 -10.5(3) . . . . ?
Fe0C N12 C42 C41 -3.1(3) . . . . ?
Fe0C N12 C42 C43 179.1(2) . . . . ?
Fe0C N12 C46 C45 179.9(3) . . . . ?
Fe0C N13 C51 C52 6.5(3) . . . . ?
Fe0C N13 C51 C50 -171.5(2) . . . . ?
Fe0C N13 C47 C48 169.5(2) . . . . ?
N8 C29 C28 N7 3.6(3) . . . . ?
N8 C29 C28 C27 -177.0(2) . . . . ?
N8 C29 C30 C31 -0.3(4) . . . . ?
N8 C33 C32 C31 0.3(4) . . . . ?
N7 C28 C27 C26 1.1(4) . . . . ?
N7 C24 C25 C26 -0.1(4) . . . . ?
N1 C5 C4 C3 1.5(4) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
N2 C6 C5 N1 9.0(3) . . . . ?
N2 C6 C5 C4 -171.7(2) . . . . ?
N2 C6 C7 C8 -1.4(4) . . . . ?
N2 C10 C9 C8 -0.5(4) . . . . ?
N14 C56 C55 C54 1.5(4) . . . . ?
N14 C52 C53 C54 0.9(4) . . . . ?
N4 N3 C11 C10 179.53(19) . . . . ?
N4 N3 C11 C12 -1.7(3) . . . . ?
N15 N16 C59 C58 -1.7(3) . . . . ?
N15 N16 C59 C60 179.8(2) . . . . ?
N15 C57 C56 N14 13.7(3) . . . . ?
N15 C57 C56 C55 -163.3(2) . . . . ?
N15 C57 C58 C59 -0.5(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 175.4(2) . . . . ?
N3 C11 C12 C13 1.3(3) . . . . ?
N22 N21 C80 C79 178.7(2) . . . . ?
N22 N21 C80 C81 -1.3(3) . . . . ?
N11 C41 C42 N12 -7.8(4) . . . . ?
N11 C41 C42 C43 169.9(3) . . . . ?
N11 C41 C40 C39 1.5(5) . . . . ?
N11 C37 C38 C39 0.3(4) . . . . ?
N5 C18 C19 N6 -10.9(4) . . . . ?
N5 C18 C19 C20 169.0(2) . . . . ?
N5 C18 C17 C16 -1.1(4) . . . . ?
N5 C14 C13 N4 30.9(3) . . . . ?
N5 C14 C13 C12 -149.2(3) . . . . ?
N5 C14 C15 C16 -2.3(4) . . . . ?
N16 Fe0B N20 C79 -104.4(2) . . . . ?
N16 Fe0B N20 C75 87.0(2) . . . . ?
N16 N15 C57 C56 179.9(2) . . . . ?
N16 N15 C57 C58 -0.5(3) . . . . ?
N16 C59 C58 C57 1.4(3) . . . . ?
N16 C59 C60 N17 9.3(3) . . . . ?
N16 C59 C60 C61 -170.8(3) . . . . ?
N10 N9 C34 C33 179.3(2) . . . . ?
N10 N9 C34 C35 -1.6(3) . . . . ?
N10 C36 C37 N11 16.0(3) . . . . ?
N10 C36 C37 C38 -161.3(3) . . . . ?
N18 Fe0B N20 C79 76.8(2) . . . . ?
N18 Fe0B N20 C75 -91.7(2) . . . . ?
N18 C69 C68 C67 0.8(5) . . . . ?
N18 C65 C66 C67 0.8(5) . . . . ?
N9 N10 C36 C35 -0.7(3) . . . . ?
N9 N10 C36 C37 179.4(2) . . . . ?
N9 C34 C33 N8 8.7(3) . . . . ?
N9 C34 C33 C32 -171.7(2) . . . . ?
N9 C34 C35 C36 1.1(3) . . . . ?
N17 C60 C61 C62 -0.2(4) . . . . ?
N17 C64 C63 C62 -0.5(4) . . . . ?
N17 C64 C65 N18 2.1(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 -166.0(3) . . . . ?
N19 C74 C73 C72 0.9(4) . . . . ?
N19 C70 C71 C72 -0.6(5) . . . . ?
N21 Fe0B N20 C79 -10.46(19) . . . . ?
N21 Fe0B N20 C75 -179.0(2) . . . . ?
N21 N22 C82 C83 -179.4(2) . . . . ?
N21 N22 C82 C81 0.1(3) . . . . ?
N21 C80 C79 N20 -1.2(3) . . . . ?
N21 C80 C79 C78 176.1(3) . . . . ?
N21 C80 C81 C82 1.3(3) . . . . ?
N23 C83 C82 N22 32.4(4) . . . . ?
N23 C83 C82 C81 -147.0(3) . . . . ?
N23 C83 C84 C85 -2.2(5) . . . . ?
N23 C87 C88 N24 1.4(4) . . . . ?
N23 C87 C88 C89 177.8(3) . . . . ?
N23 C87 C86 C85 -1.0(5) . . . . ?
N20 C79 C78 C77 -0.4(5) . . . . ?
N20 C75 C76 C77 -1.0(5) . . . . ?
N12 C42 C43 C44 1.8(4) . . . . ?
N12 C46 C45 C44 -0.2(6) . . . . ?
N13 C51 C52 N14 -14.2(3) . . . . ?
N13 C51 C52 C53 164.8(3) . . . . ?
N13 C51 C50 C49 0.7(5) . . . . ?
N13 C47 C48 C49 1.3(5) . . . . ?
C11 C10 C9 C8 -176.9(2) . . . . ?
C11 C12 C13 N4 -0.4(3) . . . . ?
C11 C12 C13 C14 179.7(2) . . . . ?
C6 N2 C10 C11 177.2(2) . . . . ?
C6 N2 C10 C9 0.3(3) . . . . ?
C6 C5 C4 C3 -177.7(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C10 N2 C6 C5 -175.2(2) . . . . ?
C10 N2 C6 C7 0.7(4) . . . . ?
C10 C11 C12 C13 179.7(3) . . . . ?
C10 C9 C8 C7 -0.2(4) . . . . ?
C29 N8 C33 C34 178.4(2) . . . . ?
C29 N8 C33 C32 -1.2(4) . . . . ?
C29 C28 C27 C26 -178.3(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 2.1(4) . . . . ?
C18 C19 C20 C21 178.0(2) . . . . ?
C18 C17 C16 C15 0.9(5) . . . . ?
C28 N7 C24 C25 1.9(4) . . . . ?
C28 C29 C30 C31 176.7(2) . . . . ?
C28 C27 C26 C25 0.8(4) . . . . ?
C34 C33 C32 C31 -179.3(2) . . . . ?
C34 C35 C36 N10 -0.3(3) . . . . ?
C34 C35 C36 C37 179.6(3) . . . . ?
C24 N7 C28 C29 177.1(2) . . . . ?
C24 N7 C28 C27 -2.4(4) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C83 N23 C87 C88 179.6(2) . . . . ?
C83 N23 C87 C86 -1.7(4) . . . . ?
C83 C84 C85 C86 -0.6(5) . . . . ?
C33 N8 C29 C28 -176.2(2) . . . . ?
C33 N8 C29 C30 1.2(4) . . . . ?
C33 C34 C35 C36 180.0(3) . . . . ?
C33 C32 C31 C30 0.6(4) . . . . ?
C57 N15 N16 Fe0B -160.48(19) . . . . ?
C57 N15 N16 C59 1.3(3) . . . . ?
C57 C56 C55 C54 178.2(2) . . . . ?
C30 C29 C28 N7 -173.7(3) . . . . ?
C30 C29 C28 C27 5.8(4) . . . . ?
C19 N6 C23 C22 1.4(5) . . . . ?
C19 C18 C17 C16 178.8(3) . . . . ?
C19 C20 C21 C22 2.1(4) . . . . ?
C14 N5 C18 C19 179.7(2) . . . . ?
C14 N5 C18 C17 -0.4(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C56 N14 C52 C51 -179.9(2) . . . . ?
C56 N14 C52 C53 1.0(4) . . . . ?
C56 C57 C58 C59 179.0(3) . . . . ?
C56 C55 C54 C53 0.5(4) . . . . ?
C12 C11 C10 N2 -179.6(2) . . . . ?
C12 C11 C10 C9 -2.9(5) . . . . ?
C13 N4 N3 Fe0A -170.42(18) . . . . ?
C13 N4 N3 C11 1.4(3) . . . . ?
C13 C14 C15 C16 177.3(3) . . . . ?
C41 N11 C37 C36 -177.8(2) . . . . ?
C41 N11 C37 C38 -0.4(4) . . . . ?
C41 C42 C43 C44 -175.8(3) . . . . ?
C41 C40 C39 C38 -1.6(5) . . . . ?
C51 N13 C47 C48 -2.1(5) . . . . ?
C51 C52 C53 C54 -178.1(3) . . . . ?
C51 C50 C49 C48 -1.5(5) . . . . ?
C35 C34 C33 N8 -170.1(3) . . . . ?
C35 C34 C33 C32 9.5(5) . . . . ?
C35 C36 C37 N11 -163.9(3) . . . . ?
C35 C36 C37 C38 18.8(5) . . . . ?
C87 N23 C83 C82 -176.2(2) . . . . ?
C87 N23 C83 C84 3.3(4) . . . . ?
C87 C88 C89 C90 -179.7(4) . . . . ?
C59 C60 C61 C62 179.9(3) . . . . ?
C58 C57 C56 N14 -165.8(2) . . . . ?
C58 C57 C56 C55 17.2(4) . . . . ?
C58 C59 C60 N17 -168.8(3) . . . . ?
C58 C59 C60 C61 11.2(5) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C5 N1 C1 C2 1.2(4) . . . . ?
C5 C6 C7 C8 173.9(2) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C21 C22 C23 N6 -1.3(6) . . . . ?
C1 N1 C5 C6 177.0(2) . . . . ?
C1 N1 C5 C4 -2.3(4) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C36 N10 N9 Fe0A -161.2(2) . . . . ?
C36 N10 N9 C34 1.4(3) . . . . ?
C36 C37 C38 C39 177.4(3) . . . . ?
C7 C6 C5 N1 -166.6(2) . . . . ?
C7 C6 C5 C4 12.7(4) . . . . ?
C52 N14 C56 C57 -179.3(2) . . . . ?
C52 N14 C56 C55 -2.2(4) . . . . ?
C52 C51 C50 C49 -177.3(3) . . . . ?
C37 N11 C41 C42 -179.7(2) . . . . ?
C37 N11 C41 C40 -0.5(4) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C60 N17 C64 C63 1.6(4) . . . . ?
C60 N17 C64 C65 -175.7(2) . . . . ?
C60 C59 C58 C57 179.5(3) . . . . ?
C60 C61 C62 C63 1.3(4) . . . . ?
C80 C79 C78 C77 -177.5(3) . . . . ?
C80 C81 C82 N22 -0.9(3) . . . . ?
C80 C81 C82 C83 178.6(3) . . . . ?
C15 C14 C13 N4 -148.7(2) . . . . ?
C15 C14 C13 C12 31.2(4) . . . . ?
C55 C54 C53 C52 -1.6(4) . . . . ?
C42 N12 C46 C45 1.7(5) . . . . ?
C42 C41 C40 C39 -179.4(3) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
N24 C88 C89 C90 -3.4(7) . . . . ?
C64 N17 C60 C59 178.7(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 -0.5(5) . . . . ?
C79 N20 C75 C74 -175.9(2) . . . . ?
C79 N20 C75 C76 0.6(4) . . . . ?
C79 C80 C81 C82 -178.6(3) . . . . ?
C63 C64 C65 N18 -175.0(3) . . . . ?
C63 C64 C65 C66 4.1(5) . . . . ?
C69 N18 C65 C64 177.8(2) . . . . ?
C69 N18 C65 C66 -1.3(4) . . . . ?
C81 C80 C79 N20 178.7(3) . . . . ?
C81 C80 C79 C78 -3.9(5) . . . . ?
C82 N22 N21 Fe0B -171.59(19) . . . . ?
C82 N22 N21 C80 0.7(3) . . . . ?
C82 C83 C84 C85 177.3(3) . . . . ?
C88 C87 C86 C85 177.7(3) . . . . ?
C88 N24 C92 C91 2.0(7) . . . . ?
C88 C89 C90 C91 1.2(8) . . . . ?
C65 N18 C69 C68 0.5(4) . . . . ?
C65 C64 C63 C62 176.4(3) . . . . ?
C65 C66 C67 C68 0.5(5) . . . . ?
C17 C18 C19 N6 169.2(3) . . . . ?
C17 C18 C19 C20 -10.9(4) . . . . ?
C40 C41 C42 N12 173.0(3) . . . . ?
C40 C41 C42 C43 -9.2(5) . . . . ?
C74 N19 C70 C71 2.7(4) . . . . ?
C74 C75 C76 C77 174.9(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 163.8(3) . . . . ?
C50 C51 C52 C53 -17.1(4) . . . . ?
C50 C49 C48 C47 0.6(5) . . . . ?
C75 N20 C79 C80 177.7(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 33.5(4) . . . . ?
C84 C85 C86 C87 2.0(5) . . . . ?
C66 C67 C68 C69 -1.3(5) . . . . ?
C47 N13 C51 C52 179.2(3) . . . . ?
C47 N13 C51 C50 1.1(4) . . . . ?
C46 N12 C42 C41 175.3(3) . . . . ?
C46 N12 C42 C43 -2.5(4) . . . . ?
C73 C74 C75 N20 -169.2(3) . . . . ?
C73 C74 C75 C76 14.6(5) . . . . ?
C73 C72 C71 C70 -1.4(5) . . . . ?
C78 C77 C76 C75 0.7(5) . . . . ?
C86 C87 C88 N24 -177.4(3) . . . . ?
C86 C87 C88 C89 -0.9(5) . . . . ?
C23 N6 C19 C18 -179.7(3) . . . . ?
C23 N6 C19 C20 0.4(5) . . . . ?
C76 C77 C78 C79 0.0(5) . . . . ?
C92 N24 C88 C87 178.4(3) . . . . ?
C92 N24 C88 C89 1.8(6) . . . . ?
C92 C91 C90 C89 2.3(7) . . . . ?
C90 C91 C92 N24 -4.1(7) . . . . ?
