#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713865.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_7713865
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                91.34(3)
_cell_angle_beta                 95.92(3)
_cell_angle_gamma                107.86(3)
_cell_formula_units_Z            2
_cell_length_a                   14.030(3)
_cell_length_b                   14.500(3)
_cell_length_c                   24.380(5)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    130
_cell_measurement_theta_max      22.654
_cell_measurement_theta_min      1.289
_cell_volume                     4687.6(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      130
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.905
_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  0.0141
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63898
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.654
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1528
_refine_ls_number_reflns         17041
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0531
_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)+(0.0998P)²+2.9009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16245
_reflns_number_total             17041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_130k
_cod_original_cell_volume        4687.6(18)
_cod_database_code               7713865
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N28A-C100
 1.14 with sigma of 0.02
 C98B-C97B
 1.456 with sigma of 0.01
 C100-N28A
 1.137 with sigma of 0.01
 C100-C99A
 1.456 with sigma of 0.01
 C97B-N27B
 2.593 with sigma of 0.02
 C99A-N28A
 2.593 with sigma of 0.02
 N27B-C98B
 1.14 with sigma of 0.02
 C98B-N27B
 1.137 with sigma of 0.01
 C97A-N27A
 2.593 with sigma of 0.02
 N27A-C98A
 1.14 with sigma of 0.02
 C98A-C97A
 1.456 with sigma of 0.01
 C98A-N27A
 1.137 with sigma of 0.01
 N28A-C99A
 2.59 with sigma of 0.04
 N27B-C97B
 2.59 with sigma of 0.04
 N27A-C97A
 2.59 with sigma of 0.04
 F16A-B4 \\sim F13B-B4
 with sigma of 0.02
 F11A-B3 \\sim F11B-B3
 with sigma of 0.02
 F10A-B3 \\sim F10B-B3
 with sigma of 0.02
 F12A-B3 \\sim F12B-B3
 with sigma of 0.02
 B3-F12A \\sim B3-F9 \\sim B3-F11A \\sim B3-F10A
 with sigma of 0.02
 F12A-F11A \\sim F12A-F10A \\sim F11A-F10A
 with sigma of 0.04
 F14A-F13B \\sim F14B-F13B
 with sigma of 0.02
 F13A-F13B \\sim F16B-F13B
 with sigma of 0.04
 F14B-F16B \\sim F14B-F13B \\sim F15B-F13B \\sim F16B-F13B
 with sigma of 0.04
 F15A-F13A \\sim F15B-F16B
 with sigma of 0.04
 F15A-F14A \\sim F15B-F14B
 with sigma of 0.04
 F14A-F16A \\sim F14B-F16A
 with sigma of 0.04
 F13A-F14A \\sim F16B-F14B
 with sigma of 0.04
 F13A-F16A \\sim F16B-F16A
 with sigma of 0.04
 F15A-F16A \\sim F15B-F16A
 with sigma of 0.04
 F15A-F13B \\sim F15B-F13B
 with sigma of 0.04
 N28A-C99A \\sim C99B-N28B
 with sigma of 0.04
 C100-C99A \\sim C1A-N28B
 with sigma of 0.02
 N28A-C100 \\sim C99B-C1A
 with sigma of 0.02
 F8A-F7A \\sim F8B-F7B
 with sigma of 0.04
 F5A-F8A \\sim F5B-F8B
 with sigma of 0.04
 F6A-F7A \\sim F6B-F7B
 with sigma of 0.04
 F5A-F6A \\sim F5B-F6B
 with sigma of 0.04
 F6A-B2A \\sim F6B-B2B
 with sigma of 0.02
 F5A-F7A \\sim F5B-F7B
 with sigma of 0.04
 F8A-B2A \\sim F8B-B2B
 with sigma of 0.02
 F6A-F8A \\sim F6B-F8B
 with sigma of 0.04
 F7A-B2A \\sim F7B-B2B
 with sigma of 0.02
 F5A-B2A \\sim F5B-B2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N27B \\sim C98B \\sim C97B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N27A \\sim C98A \\sim C97A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N28A \\sim C100 \\sim C99A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C99B \\sim C1A \\sim N28B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C100) \\sim Ueq, Uanis(N28A) \\sim Ueq, Uanis(C99A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F11B) \\sim Ueq, Uanis(F12B) \\sim Ueq, Uanis(F10B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C99B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(N28B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98A) \\sim Ueq, Uanis(N27A) \\sim Ueq, Uanis(C97A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N28A) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C99A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F14B) \\sim Ueq, Uanis(F13B) \\sim Ueq, Uanis(F16B) \\sim Ueq,
Uanis(F15B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B2B) \\sim Ueq, Uanis(F7B) \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F6B)
\\sim Ueq, Uanis(F8B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 N28A, C100, C99A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N27B, C98B, C97B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N27A, C98A, C97A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F11A(0.9) F15A(0.8) F13A(0.8) F14A(0.8) F10A(0.9) F12A(0.9)
 F16A(0.8) N28A(0.78) C100(0.78) C99A(0.78) H99A(0.78) H99B(0.78) H99C(0.78)
 N27B(0.7) C98B(0.7) C97B(0.7) H97A(0.7) H97B(0.7) H97C(0.7) N27A(0.3)
 C98A(0.3) C97A(0.3) H97D(0.3) H97E(0.3) H97F(0.3) F13B(0.2) F11B(0.1)
 F10B(0.1) F12B(0.1) F15B(0.2) F16B(0.2) F14B(0.2) F5A(0.8) F6A(0.8) F8A(0.8)
 F7A(0.8) B2A(0.8) C99B(0.22) H99D(0.22) H99E(0.22) H99F(0.22) C1A(0.22)
 N28B(0.22) F7B(0.2) F5B(0.2) B2B(0.2) F6B(0.2) F8B(0.2)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N22(H22), C24(H24), C9(H9), C30(H30), C12(H12), C32(H32), C27(H27),
 C31(H31), C35(H35), C58(H58), C20(H20), C21(H21), C1(H1), C7(H7), C25(H25),
 C61(H61), C15(H15), C8(H8), C55(H55), C54(H54), C43(H43), C2(H2), C38(H38),
 C63(H63), C26(H26), C69(H69), C81(H81), C62(H62), C53(H53), C4(H4A), C17(H17),
 C3(H3), C44(H44), C40(H40), C70(H70), C50(H50), C16(H16), C39(H39), C84(H84),
 C49(H49), C22(H22A), C66(H66), C47(H47), C48(H48), C46(H46), C85(H85),
 C67(H67), C73(H73), C77(H77), C78(H78), C68(H68), C86(H86), C23(H23), C72(H72),
  C45(H45), C91(H91), C76(H76), C71(H71), C92(H92), C89(H89), C90(H90)
6.b Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), C93(H93A,H93B,H93C), C99A(H99A,H99B,H99C), C97B(H97A,
 H97B,H97C), C97A(H97D,H97E,H97F), C99B(H99D,H99E,H99F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.33376(2) 0.42172(2) 0.14924(2) 0.03684(10) Uani 1 1 d . . . . .
Fe0B Fe 0.24431(3) 0.57909(2) 0.37520(2) 0.04258(10) Uani 1 1 d . . . . .
Fe0C Fe 0.09627(2) 0.30415(2) 0.26643(2) 0.04108(10) Uani 1 1 d . . . . .
F2 F 0.13619(14) 0.05113(13) 0.43193(7) 0.0652(4) Uani 1 1 d . . . . .
F4 F 0.17171(15) 0.02601(13) 0.52154(8) 0.0695(5) Uani 1 1 d . . . . .
F9 F 0.71994(18) 0.30216(18) 0.44000(8) 0.0836(6) Uani 1 1 d D . . . .
F1 F 0.29504(16) 0.11435(16) 0.47545(10) 0.0831(6) Uani 1 1 d . . . . .
N8 N 0.33681(15) 0.53627(14) 0.11159(8) 0.0396(4) Uani 1 1 d . . . . .
F3 F 0.1728(2) 0.17597(16) 0.49553(11) 0.1007(8) Uani 1 1 d . . . . .
N7 N 0.45747(15) 0.43921(14) 0.11134(8) 0.0400(4) Uani 1 1 d . . . . .
F11A F 0.6152(2) 0.27181(18) 0.36035(12) 0.0846(7) Uani 0.9 1 d D . P A 1
F15A F 0.5753(6) 0.1764(6) 0.1328(4) 0.117(3) Uani 0.8 1 d D . P B 1
N1 N 0.24426(15) 0.32470(14) 0.09286(8) 0.0424(4) Uani 1 1 d . . . . .
N2 N 0.34085(15) 0.30585(14) 0.18233(8) 0.0401(4) Uani 1 1 d . . . . .
N14 N 0.16370(16) 0.19265(14) 0.27788(9) 0.0454(5) Uani 1 1 d . . . . .
N4 N 0.47247(15) 0.56423(14) 0.24272(8) 0.0399(4) Uani 1 1 d . . . . .
H4 H 0.464779 0.619235 0.231884 0.048 Uiso 1 1 calc R U . . .
N15 N 0.22197(15) 0.36950(14) 0.32763(8) 0.0409(4) Uani 1 1 d . . . . .
F13A F 0.7278(5) 0.2372(4) 0.1049(3) 0.109(2) Uani 0.8 1 d D . P B 1
N3 N 0.42298(15) 0.47716(14) 0.21768(8) 0.0392(4) Uani 1 1 d . . . . .
N22 N 0.35496(16) 0.68780(14) 0.28030(8) 0.0430(4) Uani 1 1 d . . . . .
H22 H 0.416942 0.689108 0.291789 0.052 Uiso 1 1 calc R U . . .
N11 N -0.03273(15) 0.35064(15) 0.25374(9) 0.0435(4) Uani 1 1 d . . . . .
N5 N 0.56233(16) 0.71826(15) 0.32432(8) 0.0432(4) Uani 1 1 d . . . . .
N16 N 0.27300(15) 0.45678(15) 0.35359(8) 0.0421(4) Uani 1 1 d . . . . .
F14A F 0.6555(3) 0.0770(2) 0.10103(19) 0.0900(12) Uani 0.8 1 d D . P B 1
N10 N 0.12987(14) 0.39988(14) 0.20017(8) 0.0400(4) Uani 1 1 d . . . . .
N18 N 0.26231(18) 0.70980(16) 0.41135(9) 0.0510(5) Uani 1 1 d . . . . .
N9 N 0.20877(15) 0.44573(14) 0.17286(8) 0.0397(4) Uani 1 1 d . . . . .
F10A F 0.5915(2) 0.3629(3) 0.43305(12) 0.1068(10) Uani 0.9 1 d D . P A 1
N17 N 0.37661(16) 0.60611(16) 0.41286(9) 0.0471(5) Uani 1 1 d . . . . .
N19 N 0.16775(18) 0.50524(16) 0.43250(10) 0.0513(5) Uani 1 1 d . . . . .
N21 N 0.27434(16) 0.64342(15) 0.30567(9) 0.0438(4) Uani 1 1 d . . . . .
F12A F 0.7151(2) 0.4185(2) 0.38218(13) 0.0967(8) Uani 0.9 1 d D . P A 1
N23 N 0.48475(17) 0.74954(15) 0.19722(9) 0.0471(5) Uani 1 1 d . . . . .
N20 N 0.11182(16) 0.56299(16) 0.34185(10) 0.0504(5) Uani 1 1 d . . . . .
N12 N -0.00364(16) 0.23979(17) 0.33217(10) 0.0519(5) Uani 1 1 d . . . . .
N13 N 0.00695(17) 0.17648(16) 0.20531(10) 0.0517(5) Uani 1 1 d . . . . .
N26 N -0.1178(2) 0.5101(2) 0.04017(12) 0.0667(7) Uani 1 1 d . . . . .
C11 C 0.45466(18) 0.41201(17) 0.24781(10) 0.0409(5) Uani 1 1 d . . . . .
C6 C 0.29179(19) 0.21969(17) 0.15499(11) 0.0445(5) Uani 1 1 d . . . . .
C10 C 0.40826(18) 0.31229(17) 0.22724(10) 0.0414(5) Uani 1 1 d . . . . .
C29 C 0.41461(19) 0.57853(17) 0.08288(10) 0.0426(5) Uani 1 1 d . . . . .
N6 N 0.4929(2) 0.87325(18) 0.32301(12) 0.0619(6) Uani 1 1 d . . . . .
C18 C 0.62072(19) 0.80019(18) 0.35325(11) 0.0460(5) Uani 1 1 d . . . . .
C28 C 0.48664(18) 0.52318(17) 0.08433(10) 0.0418(5) Uani 1 1 d . . . . .
C34 C 0.18369(18) 0.51609(17) 0.14413(10) 0.0410(5) Uani 1 1 d . . . . .
C24 C 0.51739(19) 0.38185(18) 0.11244(10) 0.0438(5) Uani 1 1 d . . . . .
H24 H 0.497201 0.322244 0.129985 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4296(2) 0.23026(19) 0.24644(11) 0.0479(5) Uani 1 1 d . . . . .
H9 H 0.477595 0.234995 0.277706 0.057 Uiso 1 1 calc R U . . .
C83 C 0.4074(2) 0.78259(18) 0.20042(10) 0.0460(5) Uani 1 1 d . . . . .
C33 C 0.25995(18) 0.57374(17) 0.11237(10) 0.0415(5) Uani 1 1 d . . . . .
C57 C 0.27642(19) 0.30795(18) 0.34223(10) 0.0446(5) Uani 1 1 d . . . . .
C30 C 0.4179(2) 0.66067(18) 0.05473(10) 0.0470(5) Uani 1 1 d . . . . .
H30 H 0.472867 0.689747 0.034559 0.056 Uiso 1 1 calc R U . . .
C19 C 0.57753(19) 0.88253(18) 0.35633(11) 0.0466(5) Uani 1 1 d . . . . .
C14 C 0.59935(19) 0.64359(18) 0.32056(10) 0.0449(5) Uani 1 1 d . . . . .
C56 C 0.23732(19) 0.20756(18) 0.31953(11) 0.0460(5) Uani 1 1 d . . . . .
C12 C 0.52668(19) 0.45992(18) 0.29122(10) 0.0434(5) Uani 1 1 d . . . . .
H12 H 0.561809 0.431932 0.318003 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2594(2) 0.65650(18) 0.08476(10) 0.0467(5) Uani 1 1 d . . . . .
H32 H 0.204967 0.682310 0.085481 0.056 Uiso 1 1 calc R U . . .
C13 C 0.53592(18) 0.55675(18) 0.28688(10) 0.0426(5) Uani 1 1 d . . . . .
C27 C 0.5761(2) 0.5520(2) 0.06032(11) 0.0498(6) Uani 1 1 d . . . . .
H27 H 0.594946 0.611138 0.042224 0.060 Uiso 1 1 calc R U . . .
C96 C -0.1030(2) 0.4378(2) 0.03831(12) 0.0566(7) Uani 1 1 d . . . . .
C41 C -0.11475(19) 0.30864(19) 0.27925(11) 0.0474(5) Uani 1 1 d . . . . .
C51 C 0.0400(2) 0.09786(19) 0.20783(13) 0.0539(6) Uani 1 1 d . . . . .
C31 C 0.3399(2) 0.70012(18) 0.05633(11) 0.0504(6) Uani 1 1 d . . . . .
H31 H 0.341860 0.757433 0.037765 0.061 Uiso 1 1 calc R U . . .
C35 C 0.08672(19) 0.51524(18) 0.15131(10) 0.0437(5) Uani 1 1 d . . . . .
H35 H 0.050323 0.555553 0.135588 0.052 Uiso 1 1 calc R U . . .
C87 C 0.5608(2) 0.79890(19) 0.16861(11) 0.0517(6) Uani 1 1 d . . . . .
C59 C 0.35866(19) 0.44892(19) 0.38250(10) 0.0451(5) Uani 1 1 d . . . . .
C58 C 0.36228(19) 0.3549(2) 0.37665(11) 0.0483(6) Uani 1 1 d . . . . .
H58 H 0.412462 0.329017 0.392718 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6228(2) 0.96372(19) 0.39220(12) 0.0528(6) Uani 1 1 d . . . . .
H20 H 0.681449 0.967834 0.416617 0.063 Uiso 1 1 calc R U . . .
C5 C 0.22901(19) 0.23054(18) 0.10551(11) 0.0461(5) Uani 1 1 d . . . . .
C21 C 0.5806(2) 1.0385(2) 0.39162(12) 0.0548(6) Uani 1 1 d . . . . .
H21 H 0.611635 1.095718 0.414792 0.066 Uiso 1 1 calc R U . . .
C1 C 0.19372(19) 0.3421(2) 0.04673(11) 0.0483(5) Uani 1 1 d . . . . .
H1 H 0.204710 0.407502 0.037305 0.058 Uiso 1 1 calc R U . . .
C36 C 0.05563(18) 0.44185(18) 0.18674(10) 0.0431(5) Uani 1 1 d . . . . .
C7 C 0.3086(2) 0.13463(18) 0.17286(12) 0.0513(6) Uani 1 1 d . . . . .
H7 H 0.272973 0.073610 0.154202 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1195(2) 0.10306(18) 0.25321(12) 0.0500(6) Uani 1 1 d . . . . .
C37 C -0.03874(19) 0.40506(18) 0.21068(10) 0.0442(5) Uani 1 1 d . . . . .
C25 C 0.6070(2) 0.4064(2) 0.08904(11) 0.0496(6) Uani 1 1 d . . . . .
H25 H 0.647397 0.364311 0.090624 0.060 Uiso 1 1 calc R U . . .
C60 C 0.4232(2) 0.5368(2) 0.41302(11) 0.0482(5) Uani 1 1 d . . . . .
F16A F 0.5949(3) 0.1664(3) 0.04243(15) 0.1188(12) Uani 0.8 1 d D . P B 1
C80 C 0.1945(2) 0.6571(2) 0.27508(11) 0.0494(6) Uani 1 1 d . . . . .
C61 C 0.5196(2) 0.5546(2) 0.44013(12) 0.0574(7) Uani 1 1 d . . . . .
H61 H 0.551960 0.505876 0.440424 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6932(2) 0.6456(2) 0.34628(12) 0.0521(6) Uani 1 1 d . . . . .
H15 H 0.716120 0.590622 0.343765 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3787(2) 0.14143(19) 0.21860(12) 0.0535(6) Uani 1 1 d . . . . .
H8 H 0.392002 0.084468 0.230986 0.064 Uiso 1 1 calc R U . . .
C55 C 0.2687(2) 0.1313(2) 0.34040(12) 0.0543(6) Uani 1 1 d . . . . .
H55 H 0.320068 0.142369 0.370661 0.065 Uiso 1 1 calc R U . . .
C42 C -0.09559(19) 0.25173(19) 0.32617(12) 0.0488(6) Uani 1 1 d . . . . .
N24 N 0.6419(2) 0.6783(3) 0.19192(15) 0.0825(9) Uani 1 1 d . . . . .
C54 C 0.2231(2) 0.0395(2) 0.31579(14) 0.0609(7) Uani 1 1 d . . . . .
H54 H 0.242855 -0.013602 0.329359 0.073 Uiso 1 1 calc R U . . .
C64 C 0.4228(2) 0.6929(2) 0.43995(11) 0.0526(6) Uani 1 1 d . . . . .
C43 C -0.16590(19) 0.2148(2) 0.36298(12) 0.0506(6) Uani 1 1 d . . . . .
H43 H -0.231208 0.221929 0.357206 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1259(2) 0.2686(2) 0.01212(12) 0.0555(6) Uani 1 1 d . . . . .
H2 H 0.091980 0.283472 -0.020605 0.067 Uiso 1 1 calc R U . . .
C38 C -0.1299(2) 0.4198(2) 0.19030(12) 0.0539(6) Uani 1 1 d . . . . .
H38 H -0.133673 0.458296 0.159644 0.065 Uiso 1 1 calc R U . . .
C79 C 0.0994(2) 0.6118(2) 0.29586(12) 0.0542(6) Uani 1 1 d . . . . .
C63 C 0.5190(2) 0.7147(2) 0.46727(12) 0.0616(7) Uani 1 1 d . . . . .
H63 H 0.551123 0.776380 0.485998 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6371(2) 0.4931(2) 0.06326(12) 0.0533(6) Uani 1 1 d . . . . .
H26 H 0.699141 0.511884 0.047754 0.064 Uiso 1 1 calc R U . . .
C69 C 0.1951(2) 0.7593(2) 0.40885(12) 0.0576(7) Uani 1 1 d . . . . .
H69 H 0.129233 0.729096 0.390579 0.069 Uiso 1 1 calc R U . . .
C81 C 0.2275(2) 0.71355(19) 0.23036(11) 0.0509(6) Uani 1 1 d . . . . .
H81 H 0.187391 0.735229 0.202968 0.061 Uiso 1 1 calc R U . . .
C62 C 0.5677(2) 0.6452(3) 0.46683(12) 0.0624(7) Uani 1 1 d . . . . .
H62 H 0.634305 0.659294 0.484852 0.075 Uiso 1 1 calc R U . . .
C82 C 0.3291(2) 0.73046(18) 0.23469(11) 0.0465(5) Uani 1 1 d . . . . .
C53 C 0.1489(2) 0.0241(2) 0.27153(14) 0.0584(7) Uani 1 1 d . . . . .
H53 H 0.118512 -0.038808 0.253950 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1607(2) 0.1534(2) 0.07288(13) 0.0554(6) Uani 1 1 d . . . . .
H4A H 0.150259 0.088413 0.082794 0.066 Uiso 1 1 calc R U . . .
C88 C 0.6467(2) 0.7596(2) 0.16643(12) 0.0549(6) Uani 1 1 d . . . . .
N25 N 0.3667(3) 0.2181(3) 0.00174(18) 0.0966(11) Uani 1 1 d . . . . .
C65 C 0.3565(2) 0.7541(2) 0.43788(11) 0.0544(6) Uani 1 1 d . . . . .
C17 C 0.7162(2) 0.8084(2) 0.37902(12) 0.0540(6) Uani 1 1 d . . . . .
H17 H 0.756266 0.867082 0.398728 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1084(2) 0.1735(2) 0.02584(14) 0.0604(7) Uani 1 1 d . . . . .
H3 H 0.060829 0.122268 0.003171 0.072 Uiso 1 1 calc R U . . .
C44 C -0.1397(2) 0.1679(2) 0.40779(13) 0.0557(6) Uani 1 1 d . . . . .
H44 H -0.186523 0.142798 0.433389 0.067 Uiso 1 1 calc R U . . .
C40 C -0.2074(2) 0.3217(2) 0.26121(13) 0.0574(7) Uani 1 1 d . . . . .
H40 H -0.264891 0.293255 0.279641 0.069 Uiso 1 1 calc R U . . .
C74 C 0.0653(2) 0.4765(2) 0.41917(13) 0.0586(7) Uani 1 1 d . . . . .
C70 C 0.2057(3) 0.4746(2) 0.47846(12) 0.0583(7) Uani 1 1 d . . . . .
H70 H 0.276577 0.496376 0.488613 0.070 Uiso 1 1 calc R U . . .
C50 C 0.0021(2) 0.0196(2) 0.16920(15) 0.0630(7) Uani 1 1 d . . . . .
H50 H 0.025532 -0.035132 0.172073 0.076 Uiso 1 1 calc R U . . .
C75 C 0.0337(2) 0.5179(2) 0.36931(13) 0.0595(7) Uani 1 1 d . . . . .
C16 C 0.7521(2) 0.7299(2) 0.37555(13) 0.0581(7) Uani 1 1 d . . . . .
H16 H 0.817006 0.733929 0.393222 0.070 Uiso 1 1 calc R U . . .
C39 C -0.2141(2) 0.3764(2) 0.21633(13) 0.0603(7) Uani 1 1 d . . . . .
H39 H -0.277089 0.384262 0.203171 0.072 Uiso 1 1 calc R U . . .
C84 C 0.3965(2) 0.8644(2) 0.17361(13) 0.0593(7) Uani 1 1 d . . . . .
H84 H 0.339002 0.885216 0.175906 0.071 Uiso 1 1 calc R U . . .
C49 C -0.0697(3) 0.0221(2) 0.12677(16) 0.0683(8) Uani 1 1 d . . . . .
H49 H -0.094781 -0.030061 0.099517 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4941(2) 1.0298(2) 0.35760(14) 0.0613(7) Uani 1 1 d . . . . .
H22A H 0.463750 1.080064 0.356798 0.074 Uiso 1 1 calc R U . . .
C66 C 0.3839(3) 0.8482(2) 0.46125(13) 0.0683(8) Uani 1 1 d . . . . .
H66 H 0.450060 0.877665 0.479377 0.082 Uiso 1 1 calc R U . . .
C95 C -0.0835(3) 0.3447(3) 0.03670(16) 0.0744(9) Uani 1 1 d . . . . .
H95A H -0.065094 0.331934 0.000239 0.112 Uiso 1 1 calc R U . . .
H95B H -0.144266 0.293138 0.043712 0.112 Uiso 1 1 calc R U . . .
H95C H -0.028039 0.346502 0.065076 0.112 Uiso 1 1 calc R U . . .
C47 C -0.0643(2) 0.1758(2) 0.16467(14) 0.0606(7) Uani 1 1 d . . . . .
H47 H -0.089047 0.229924 0.163261 0.073 Uiso 1 1 calc R U . . .
C48 C -0.1047(2) 0.1011(2) 0.12423(16) 0.0679(8) Uani 1 1 d . . . . .
H48 H -0.154935 0.104327 0.095712 0.082 Uiso 1 1 calc R U . . .
C46 C 0.0207(2) 0.1951(2) 0.37616(14) 0.0634(8) Uani 1 1 d . . . . .
H46 H 0.086298 0.188540 0.381183 0.076 Uiso 1 1 calc R U . . .
C85 C 0.4733(3) 0.9126(2) 0.14390(15) 0.0691(8) Uani 1 1 d . . . . .
H85 H 0.469141 0.967704 0.124616 0.083 Uiso 1 1 calc R U . . .
C67 C 0.3154(3) 0.8984(2) 0.45811(14) 0.0750(10) Uani 1 1 d . . . . .
H67 H 0.333617 0.963164 0.473457 0.090 Uiso 1 1 calc R U . . .
C94 C 0.3649(3) 0.1414(3) 0.01175(17) 0.0780(10) Uani 1 1 d . . . . .
C73 C 0.0017(3) 0.4136(2) 0.45163(16) 0.0702(9) Uani 1 1 d . . . . .
H73 H -0.069223 0.393705 0.441948 0.084 Uiso 1 1 calc R U . . .
C77 C -0.0758(3) 0.5701(3) 0.30379(17) 0.0790(11) Uani 1 1 d . . . . .
H77 H -0.141181 0.572382 0.290745 0.095 Uiso 1 1 calc R U . . .
C78 C 0.0049(2) 0.6167(3) 0.27605(14) 0.0676(8) Uani 1 1 d . . . . .
H78 H -0.004060 0.651226 0.244280 0.081 Uiso 1 1 calc R U . . .
C68 C 0.2193(3) 0.8533(2) 0.43224(14) 0.0682(8) Uani 1 1 d . . . . .
H68 H 0.170027 0.886126 0.430416 0.082 Uiso 1 1 calc R U . . .
C86 C 0.5563(3) 0.8808(2) 0.14217(15) 0.0665(8) Uani 1 1 d . . . . .
H86 H 0.610378 0.915423 0.122753 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4521(3) 0.9453(2) 0.32437(16) 0.0711(9) Uani 1 1 d . . . . .
H23 H 0.391147 0.938190 0.301304 0.085 Uiso 1 1 calc R U . . .
C72 C 0.0423(3) 0.3804(2) 0.49764(17) 0.0801(11) Uani 1 1 d . . . . .
H72 H -0.000227 0.336042 0.519557 0.096 Uiso 1 1 calc R U . . .
C45 C -0.0447(2) 0.1576(2) 0.41512(14) 0.0633(8) Uani 1 1 d . . . . .
H45 H -0.024564 0.125885 0.445797 0.076 Uiso 1 1 calc R U . . .
C91 C 0.7998(3) 0.6795(3) 0.16364(17) 0.0754(9) Uani 1 1 d . . . . .
H91 H 0.853460 0.652121 0.165245 0.091 Uiso 1 1 calc R U . . .
C76 C -0.0633(2) 0.5201(3) 0.35024(16) 0.0738(10) Uani 1 1 d . . . . .
H76 H -0.119388 0.487784 0.368872 0.089 Uiso 1 1 calc R U . . .
C71 C 0.1445(3) 0.4116(2) 0.51190(15) 0.0722(9) Uani 1 1 d . . . . .
H71 H 0.173366 0.390495 0.544289 0.087 Uiso 1 1 calc R U . . .
B3 B 0.6569(2) 0.3355(2) 0.40528(13) 0.0510(7) Uani 1 1 d D . . . .
C92 C 0.7157(3) 0.6393(3) 0.18986(19) 0.0844(11) Uani 1 1 d . . . . .
H92 H 0.710138 0.580468 0.207481 0.101 Uiso 1 1 calc R U . . .
B1 B 0.1923(3) 0.0927(2) 0.48114(15) 0.0572(7) Uani 1 1 d . . . . .
C89 C 0.7260(3) 0.7993(3) 0.1359(2) 0.0927(13) Uani 1 1 d . . . . .
H89 H 0.726989 0.854187 0.115147 0.111 Uiso 1 1 calc R U . . .
C90 C 0.8031(3) 0.7594(3) 0.1355(2) 0.1017(15) Uani 1 1 d . . . . .
H90 H 0.858501 0.787963 0.115495 0.122 Uiso 1 1 calc R U . . .
C93 C 0.3613(4) 0.0436(3) 0.0247(2) 0.1047(14) Uani 1 1 d . . . . .
H93A H 0.339000 0.000909 -0.008994 0.157 Uiso 1 1 calc R U . . .
H93B H 0.313939 0.020576 0.051937 0.157 Uiso 1 1 calc R U . . .
H93C H 0.428622 0.043201 0.039888 0.157 Uiso 1 1 calc R U . . .
B4 B 0.6395(3) 0.1630(3) 0.0981(2) 0.0723(10) Uani 1 1 d D . . . .
N28A N 0.0056(6) 0.8036(5) 0.3408(5) 0.186(4) Uani 0.78 1 d D U P C 1
C100 C -0.0220(6) 0.8670(5) 0.3468(5) 0.136(3) Uani 0.78 1 d D U P C 1
C99A C -0.0511(5) 0.9495(5) 0.3557(4) 0.120(2) Uani 0.78 1 d D U P C 1
H99A H -0.097998 0.955219 0.324221 0.180 Uiso 0.78 1 calc R U P C 1
H99B H 0.008593 1.007229 0.359606 0.180 Uiso 0.78 1 calc R U P C 1
H99C H -0.084268 0.944051 0.389459 0.180 Uiso 0.78 1 calc R U P C 1
N27B N 0.7914(9) 0.9985(11) 0.2556(5) 0.175(5) Uani 0.7 1 d D U P D 1
C98B C 0.7282(7) 1.0311(7) 0.2495(3) 0.120(3) Uani 0.7 1 d D U P D 1
C97B C 0.6477(6) 1.0726(6) 0.2444(3) 0.124(3) Uani 0.7 1 d D U P D 1
H97A H 0.639401 1.094040 0.206930 0.187 Uiso 0.7 1 calc R U P D 1
H97B H 0.663400 1.128306 0.271112 0.187 Uiso 0.7 1 calc R U P D 1
H97C H 0.585103 1.023871 0.251805 0.187 Uiso 0.7 1 calc R U P D 1
N27A N 0.9128(15) 0.8416(15) 0.2699(10) 0.152(6) Uani 0.3 1 d D U P E 2
C98A C 0.8711(16) 0.8978(16) 0.2720(9) 0.126(6) Uani 0.3 1 d D U P E 2
C97A C 0.817(3) 0.969(2) 0.2700(15) 0.151(9) Uani 0.3 1 d D U P E 2
H97D H 0.838031 1.012505 0.240590 0.226 Uiso 0.3 1 calc R U P E 2
H97E H 0.831030 1.006033 0.305563 0.226 Uiso 0.3 1 calc R U P E 2
H97F H 0.744055 0.934838 0.262689 0.226 Uiso 0.3 1 calc R U P E 2
F13B F 0.6919(10) 0.1289(11) 0.1532(7) 0.123(5) Uani 0.2 1 d D U P B 2
F11B F 0.6688(17) 0.3350(18) 0.3522(5) 0.068(5) Uani 0.1 1 d D U P A 2
F10B F 0.5589(9) 0.2641(9) 0.4079(8) 0.063(4) Uani 0.1 1 d D U P A 2
F12B F 0.6443(16) 0.4189(10) 0.4141(9) 0.064(4) Uani 0.1 1 d D U P A 2
F15B F 0.5667(16) 0.1800(14) 0.1218(12) 0.070(5) Uani 0.2 1 d D U P B 2
F16B F 0.7178(15) 0.2355(14) 0.0864(9) 0.081(6) Uani 0.2 1 d D U P B 2
F14B F 0.6221(16) 0.0851(12) 0.0723(8) 0.129(7) Uani 0.2 1 d D U P B 2
F5A F 0.1664(3) 0.8959(2) 0.15068(16) 0.0899(11) Uani 0.8 1 d D . P F 1
F6A F 0.0511(6) 0.8886(6) 0.0798(3) 0.141(3) Uani 0.8 1 d D . P F 1
F8A F 0.0692(3) 0.7511(3) 0.1104(2) 0.0949(12) Uani 0.8 1 d D . P F 1
F7A F 0.1875(3) 0.8459(2) 0.06600(16) 0.1085(11) Uani 0.8 1 d D . P F 1
B2A B 0.1175(5) 0.8464(4) 0.1010(3) 0.0609(14) Uani 0.8 1 d D . P F 1
C99B C -0.008(2) 0.770(2) 0.3972(14) 0.128(8) Uani 0.22 1 d D U P G 2
H99D H -0.056676 0.744517 0.364316 0.192 Uiso 0.22 1 calc R U P G 2
H99E H -0.021820 0.723818 0.426151 0.192 Uiso 0.22 1 calc R U P G 2
H99F H 0.060271 0.781300 0.387879 0.192 Uiso 0.22 1 calc R U P G 2
C1A C -0.017(4) 0.841(3) 0.4126(18) 0.200(11) Uani 0.22 1 d D U P G 2
N28B N -0.022(4) 0.878(3) 0.4669(17) 0.254(13) Uani 0.22 1 d D U P G 2
F7B F 0.0653(12) 0.8190(12) 0.1658(6) 0.123(5) Uani 0.2 1 d D U P H 2
F5B F 0.0395(14) 0.8895(12) 0.0821(7) 0.054(3) Uani 0.2 1 d D U P H 2
B2B B 0.0942(17) 0.8420(15) 0.1149(9) 0.073(10) Uani 0.2 1 d D U P H 2
F6B F 0.1867(13) 0.9096(16) 0.1188(9) 0.148(8) Uani 0.2 1 d D U P H 2
F8B F 0.094(2) 0.7606(15) 0.0858(11) 0.157(10) Uani 0.2 1 d D U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0000 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0089 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2722 0.6595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0022 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe0A N7 79.95(8) . . ?
N8 Fe0A N1 98.53(9) . . ?
N8 Fe0A N3 101.15(9) . . ?
N8 Fe0A N9 79.86(8) . . ?
N7 Fe0A N9 159.81(8) . . ?
N1 Fe0A N7 94.57(8) . . ?
N1 Fe0A N9 87.79(9) . . ?
N2 Fe0A N8 174.16(8) . . ?
N2 Fe0A N7 94.34(8) . . ?
N2 Fe0A N1 80.59(9) . . ?
N2 Fe0A N3 79.73(9) . . ?
N2 Fe0A N9 105.83(8) . . ?
N3 Fe0A N7 88.00(8) . . ?
N3 Fe0A N1 160.29(8) . . ?
N3 Fe0A N9 96.51(8) . . ?
N18 Fe0B N16 160.29(10) . . ?
N17 Fe0B N16 80.42(9) . . ?
N17 Fe0B N18 79.89(10) . . ?
N17 Fe0B N19 98.34(10) . . ?
N17 Fe0B N21 100.89(9) . . ?
N19 Fe0B N16 87.02(9) . . ?
N19 Fe0B N18 94.92(9) . . ?
N21 Fe0B N16 96.43(8) . . ?
N21 Fe0B N18 88.19(9) . . ?
N21 Fe0B N19 160.77(10) . . ?
N20 Fe0B N16 105.15(9) . . ?
N20 Fe0B N18 94.52(10) . . ?
N20 Fe0B N17 174.31(9) . . ?
N20 Fe0B N19 80.97(11) . . ?
N20 Fe0B N21 79.87(10) . . ?
N14 Fe0C N15 77.21(8) . . ?
N14 Fe0C N10 120.97(8) . . ?
N14 Fe0C N12 88.14(8) . . ?
N14 Fe0C N13 72.74(9) . . ?
N15 Fe0C N10 101.80(8) . . ?
N15 Fe0C N12 91.56(9) . . ?
N15 Fe0C N13 149.81(8) . . ?
N11 Fe0C N14 150.92(8) . . ?
N11 Fe0C N15 124.00(8) . . ?
N11 Fe0C N10 77.23(8) . . ?
N11 Fe0C N12 72.93(8) . . ?
N11 Fe0C N13 85.22(8) . . ?
N10 Fe0C N12 149.87(8) . . ?
N10 Fe0C N13 91.27(8) . . ?
N12 Fe0C N13 90.33(9) . . ?
C29 N8 Fe0A 120.03(16) . . ?
C33 N8 Fe0A 120.06(16) . . ?
C33 N8 C29 119.9(2) . . ?
C28 N7 Fe0A 114.50(15) . . ?
C24 N7 Fe0A 127.85(16) . . ?
C24 N7 C28 117.5(2) . . ?
C5 N1 Fe0A 114.60(17) . . ?
C1 N1 Fe0A 127.09(17) . . ?
C1 N1 C5 118.2(2) . . ?
C6 N2 Fe0A 118.79(17) . . ?
C6 N2 C10 121.0(2) . . ?
C10 N2 Fe0A 119.16(16) . . ?
C56 N14 Fe0C 116.65(16) . . ?
C56 N14 C52 120.5(2) . . ?
C52 N14 Fe0C 121.04(18) . . ?
N3 N4 H4 124.4 . . ?
N3 N4 C13 111.18(19) . . ?
C13 N4 H4 124.4 . . ?
N16 N15 Fe0C 140.27(15) . . ?
N16 N15 C57 106.6(2) . . ?
C57 N15 Fe0C 112.66(17) . . ?
N4 N3 Fe0A 138.95(15) . . ?
N4 N3 C11 105.8(2) . . ?
C11 N3 Fe0A 114.85(16) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.5(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.46(17) . . ?
C37 N11 Fe0C 117.08(16) . . ?
C37 N11 C41 120.6(2) . . ?
C14 N5 C18 118.0(2) . . ?
N15 N16 Fe0B 137.58(16) . . ?
N15 N16 C59 108.0(2) . . ?
C59 N16 Fe0B 112.44(17) . . ?
N9 N10 Fe0C 139.63(15) . . ?
N9 N10 C36 107.01(19) . . ?
C36 N10 Fe0C 112.15(15) . . ?
C69 N18 Fe0B 127.3(2) . . ?
C69 N18 C65 118.2(2) . . ?
C65 N18 Fe0B 114.27(19) . . ?
N10 N9 Fe0A 138.20(15) . . ?
N10 N9 C34 107.77(18) . . ?
C34 N9 Fe0A 112.16(15) . . ?
C60 N17 Fe0B 119.58(18) . . ?
C64 N17 Fe0B 120.1(2) . . ?
C64 N17 C60 120.3(2) . . ?
C74 N19 Fe0B 114.0(2) . . ?
C70 N19 Fe0B 126.9(2) . . ?
C70 N19 C74 118.8(3) . . ?
N22 N21 Fe0B 138.55(17) . . ?
N22 N21 C80 105.9(2) . . ?
C80 N21 Fe0B 115.17(18) . . ?
C83 N23 C87 118.9(2) . . ?
C79 N20 Fe0B 118.68(19) . . ?
C75 N20 Fe0B 118.7(2) . . ?
C75 N20 C79 121.6(3) . . ?
C42 N12 Fe0C 115.20(18) . . ?
C46 N12 Fe0C 126.80(18) . . ?
C46 N12 C42 118.0(2) . . ?
C51 N13 Fe0C 114.76(19) . . ?
C47 N13 Fe0C 127.23(18) . . ?
C47 N13 C51 117.5(3) . . ?
N3 C11 C10 114.1(2) . . ?
N3 C11 C12 110.2(2) . . ?
C12 C11 C10 135.7(2) . . ?
N2 C6 C5 111.8(2) . . ?
N2 C6 C7 120.6(3) . . ?
C7 C6 C5 127.5(2) . . ?
N2 C10 C11 111.0(2) . . ?
N2 C10 C9 121.0(2) . . ?
C9 C10 C11 127.8(2) . . ?
N8 C29 C28 111.3(2) . . ?
N8 C29 C30 121.1(2) . . ?
C30 C29 C28 127.5(2) . . ?
C19 N6 C23 118.2(3) . . ?
N5 C18 C19 116.8(2) . . ?
N5 C18 C17 122.0(2) . . ?
C17 C18 C19 121.2(2) . . ?
N7 C28 C29 113.8(2) . . ?
N7 C28 C27 122.4(2) . . ?
C27 C28 C29 123.8(2) . . ?
N9 C34 C33 115.7(2) . . ?
N9 C34 C35 110.8(2) . . ?
C35 C34 C33 133.5(2) . . ?
N7 C24 H24 118.7 . . ?
N7 C24 C25 122.7(2) . . ?
C25 C24 H24 118.7 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.1(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 117.4(2) . . ?
N23 C83 C84 123.8(3) . . ?
C84 C83 C82 118.9(2) . . ?
N8 C33 C34 110.84(19) . . ?
N8 C33 C32 121.4(2) . . ?
C32 C33 C34 127.8(2) . . ?
N15 C57 C56 117.9(2) . . ?
C58 C57 N15 111.3(2) . . ?
C58 C57 C56 130.8(2) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(2) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 116.4(2) . . ?
N6 C19 C20 121.9(2) . . ?
C20 C19 C18 121.7(2) . . ?
N5 C14 C13 116.9(2) . . ?
N5 C14 C15 123.2(2) . . ?
C15 C14 C13 119.9(2) . . ?
N14 C56 C57 114.0(2) . . ?
N14 C56 C55 121.6(3) . . ?
C55 C56 C57 124.4(3) . . ?
C11 C12 H12 127.5 . . ?
C13 C12 C11 105.0(2) . . ?
C13 C12 H12 127.5 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.4(2) . . ?
C31 C32 H32 120.8 . . ?
N4 C13 C14 120.9(2) . . ?
N4 C13 C12 107.8(2) . . ?
C12 C13 C14 131.3(2) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 C28 118.8(2) . . ?
C26 C27 H27 120.6 . . ?
N26 C96 C95 179.2(4) . . ?
N11 C41 C42 114.0(2) . . ?
N11 C41 C40 120.4(2) . . ?
C40 C41 C42 125.6(2) . . ?
N13 C51 C52 115.1(2) . . ?
N13 C51 C50 121.6(3) . . ?
C50 C51 C52 123.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 128.3 . . ?
C36 C35 C34 103.5(2) . . ?
C36 C35 H35 128.3 . . ?
N23 C87 C88 117.1(2) . . ?
N23 C87 C86 120.6(3) . . ?
C86 C87 C88 122.3(3) . . ?
N16 C59 C58 110.3(2) . . ?
N16 C59 C60 115.5(2) . . ?
C58 C59 C60 134.2(2) . . ?
C57 C58 C59 103.8(2) . . ?
C57 C58 H58 128.1 . . ?
C59 C58 H58 128.1 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
N1 C5 C6 113.6(2) . . ?
N1 C5 C4 122.0(3) . . ?
C4 C5 C6 124.5(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
N10 C36 C35 110.9(2) . . ?
N10 C36 C37 118.2(2) . . ?
C35 C36 C37 130.9(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 H7 120.8 . . ?
N14 C52 C51 114.4(2) . . ?
N14 C52 C53 120.6(3) . . ?
C53 C52 C51 125.0(3) . . ?
N11 C37 C36 113.5(2) . . ?
N11 C37 C38 121.6(2) . . ?
C38 C37 C36 124.8(2) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(2) . . ?
C26 C25 H25 120.5 . . ?
N17 C60 C59 110.7(2) . . ?
N17 C60 C61 120.7(3) . . ?
C61 C60 C59 128.6(3) . . ?
N21 C80 C79 113.7(2) . . ?
N21 C80 C81 109.6(2) . . ?
C81 C80 C79 136.6(3) . . ?
C60 C61 H61 120.7 . . ?
C60 C61 C62 118.6(3) . . ?
C62 C61 H61 120.7 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.1(2) . . ?
C16 C15 H15 121.0 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 120.9 . . ?
C54 C55 C56 118.1(3) . . ?
C54 C55 H55 120.9 . . ?
N12 C42 C41 115.3(2) . . ?
N12 C42 C43 121.7(2) . . ?
C43 C42 C41 123.0(2) . . ?
C92 N24 C88 119.4(3) . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C53 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
N17 C64 C63 121.3(3) . . ?
N17 C64 C65 111.3(2) . . ?
C63 C64 C65 127.3(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(2) . . ?
C44 C43 H43 120.3 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 H38 121.1 . . ?
N20 C79 C80 111.3(2) . . ?
N20 C79 C78 120.6(3) . . ?
C78 C79 C80 128.0(3) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 C64 118.7(3) . . ?
C62 C63 H63 120.6 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N18 C69 H69 119.0 . . ?
N18 C69 C68 122.0(3) . . ?
C68 C69 H69 119.0 . . ?
C80 C81 H81 127.3 . . ?
C82 C81 C80 105.5(2) . . ?
C82 C81 H81 127.3 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
N22 C82 C83 119.9(2) . . ?
N22 C82 C81 107.4(2) . . ?
C81 C82 C83 132.6(2) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.6(3) . . ?
C54 C53 H53 120.7 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4A 120.6 . . ?
N24 C88 C87 117.4(3) . . ?
N24 C88 C89 119.4(3) . . ?
C89 C88 C87 123.0(3) . . ?
N18 C65 C64 113.9(2) . . ?
N18 C65 C66 121.5(3) . . ?
C66 C65 C64 124.6(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17 120.5 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C41 C40 H40 120.4 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 H40 120.4 . . ?
N19 C74 C75 113.3(3) . . ?
N19 C74 C73 120.8(3) . . ?
C73 C74 C75 125.9(3) . . ?
N19 C70 H70 119.0 . . ?
N19 C70 C71 121.9(3) . . ?
C71 C70 H70 119.0 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.6(3) . . ?
C49 C50 H50 120.2 . . ?
N20 C75 C74 112.3(3) . . ?
N20 C75 C76 119.6(3) . . ?
C76 C75 C74 128.0(3) . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
C83 C84 H84 121.7 . . ?
C85 C84 C83 116.7(3) . . ?
C85 C84 H84 121.7 . . ?
C50 C49 H49 120.4 . . ?
C50 C49 C48 119.3(3) . . ?
C48 C49 H49 120.4 . . ?
C21 C22 H22A 121.1 . . ?
C21 C22 C23 117.9(3) . . ?
C23 C22 H22A 121.1 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 119.9(3) . . ?
C67 C66 H66 120.0 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N13 C47 H47 118.0 . . ?
N13 C47 C48 124.1(3) . . ?
C48 C47 H47 118.0 . . ?
C49 C48 C47 117.9(3) . . ?
C49 C48 H48 121.1 . . ?
C47 C48 H48 121.1 . . ?
N12 C46 H46 118.2 . . ?
N12 C46 C45 123.7(3) . . ?
C45 C46 H46 118.2 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 119.9(3) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.6 . . ?
C66 C67 C68 118.8(3) . . ?
C68 C67 H67 120.6 . . ?
N25 C94 C93 179.2(5) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 C74 119.4(3) . . ?
C72 C73 H73 120.3 . . ?
C78 C77 H77 119.4 . . ?
C78 C77 C76 121.3(3) . . ?
C76 C77 H77 119.4 . . ?
C79 C78 H78 120.9 . . ?
C77 C78 C79 118.1(4) . . ?
C77 C78 H78 120.9 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.5(3) . . ?
C67 C68 H68 120.3 . . ?
C87 C86 C85 120.1(3) . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
N6 C23 C22 123.5(3) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C73 C72 H72 120.2 . . ?
C71 C72 C73 119.6(3) . . ?
C71 C72 H72 120.2 . . ?
C44 C45 C46 117.9(3) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 H45 121.0 . . ?
C92 C91 H91 121.3 . . ?
C90 C91 H91 121.3 . . ?
C90 C91 C92 117.3(3) . . ?
C75 C76 H76 120.6 . . ?
C77 C76 C75 118.8(3) . . ?
C77 C76 H76 120.6 . . ?
C70 C71 H71 120.4 . . ?
C72 C71 C70 119.3(4) . . ?
C72 C71 H71 120.4 . . ?
F9 B3 F11A 111.3(2) . . ?
F9 B3 F12A 108.1(3) . . ?
F9 B3 F10B 103.1(7) . . ?
F11A B3 F12A 103.5(3) . . ?
F10A B3 F9 111.1(3) . . ?
F10A B3 F11A 115.7(3) . . ?
F10A B3 F12A 106.6(3) . . ?
F11B B3 F9 117.4(7) . . ?
F11B B3 F10B 104.1(14) . . ?
F12B B3 F9 122.2(9) . . ?
F12B B3 F11B 102.5(13) . . ?
F12B B3 F10B 105.6(12) . . ?
N24 C92 C91 123.7(4) . . ?
N24 C92 H92 118.2 . . ?
C91 C92 H92 118.2 . . ?
F2 B1 F4 109.1(3) . . ?
F2 B1 F1 109.4(3) . . ?
F4 B1 F1 106.8(3) . . ?
F3 B1 F2 110.6(3) . . ?
F3 B1 F4 111.7(3) . . ?
F3 B1 F1 109.1(3) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 C88 120.2(4) . . ?
C90 C89 H89 119.9 . . ?
C91 C90 C89 119.7(4) . . ?
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 111.0(6) . . ?
F15A B4 F16A 107.6(5) . . ?
F13A B4 F16A 106.0(4) . . ?
F14A B4 F15A 113.9(5) . . ?
F14A B4 F13A 111.4(4) . . ?
F14A B4 F16A 106.4(4) . . ?
F15B B4 F13B 95.8(14) . . ?
F15B B4 F16B 120.9(13) . . ?
F16B B4 F13B 98.8(11) . . ?
F14B B4 F13B 94.0(11) . . ?
F14B B4 F15B 118.4(13) . . ?
F14B B4 F16B 117.3(13) . . ?
N28A C100 C99A 176.7(10) . . ?
C100 C99A H99A 109.5 . . ?
C100 C99A H99B 109.5 . . ?
C100 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
N27B C98B C97B 177.5(11) . . ?
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 176(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 . . ?
F6A B2A F5A 109.0(5) . . ?
F6A B2A F8A 110.2(6) . . ?
F6A B2A F7A 112.1(7) . . ?
F8A B2A F5A 109.3(6) . . ?
F7A B2A F5A 109.3(5) . . ?
F7A B2A F8A 106.9(5) . . ?
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 132(4) . . ?
F7B B2B F5B 117.2(16) . . ?
F7B B2B F8B 110.0(18) . . ?
F6B B2B F7B 111.2(18) . . ?
F6B B2B F5B 99.4(17) . . ?
F6B B2B F8B 110.3(19) . . ?
F8B B2B F5B 108.2(19) . . ?
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 1.908(2) . ?
Fe0A N7 2.001(2) . ?
Fe0A N1 1.979(2) . ?
Fe0A N2 1.9060(19) . ?
Fe0A N3 1.971(2) . ?
Fe0A N9 2.0251(19) . ?
Fe0B N16 2.006(2) . ?
Fe0B N18 2.004(2) . ?
Fe0B N17 1.905(2) . ?
Fe0B N19 1.981(2) . ?
Fe0B N21 1.975(2) . ?
Fe0B N20 1.893(2) . ?
Fe0C N14 2.119(2) . ?
Fe0C N15 2.145(2) . ?
Fe0C N11 2.114(2) . ?
Fe0C N10 2.149(2) . ?
Fe0C N12 2.266(2) . ?
Fe0C N13 2.298(3) . ?
F2 B1 1.379(4) . ?
F4 B1 1.386(4) . ?
F9 B3 1.363(3) . ?
F1 B1 1.401(4) . ?
N8 C29 1.351(3) . ?
N8 C33 1.350(3) . ?
F3 B1 1.362(4) . ?
N7 C28 1.368(3) . ?
N7 C24 1.351(3) . ?
F11A B3 1.372(4) . ?
F15A B4 1.349(8) . ?
N1 C5 1.364(3) . ?
N1 C1 1.338(3) . ?
N2 C6 1.348(3) . ?
N2 C10 1.353(3) . ?
N14 C56 1.335(4) . ?
N14 C52 1.351(3) . ?
N4 H4 0.8800 . ?
N4 N3 1.337(3) . ?
N4 C13 1.353(3) . ?
N15 N16 1.352(3) . ?
N15 C57 1.373(3) . ?
F13A B4 1.360(7) . ?
N3 C11 1.361(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.339(3) . ?
N22 C82 1.355(3) . ?
N11 C41 1.348(3) . ?
N11 C37 1.339(3) . ?
N5 C18 1.351(3) . ?
N5 C14 1.342(3) . ?
N16 C59 1.366(3) . ?
F14A B4 1.336(5) . ?
N10 N9 1.354(3) . ?
N10 C36 1.375(3) . ?
N18 C69 1.346(4) . ?
N18 C65 1.364(4) . ?
N9 C34 1.363(3) . ?
F10A B3 1.342(4) . ?
N17 C60 1.357(3) . ?
N17 C64 1.346(4) . ?
N19 C74 1.369(4) . ?
N19 C70 1.335(4) . ?
N21 C80 1.349(3) . ?
F12A B3 1.400(4) . ?
N23 C83 1.322(3) . ?
N23 C87 1.359(4) . ?
N20 C79 1.364(4) . ?
N20 C75 1.345(4) . ?
N12 C42 1.347(3) . ?
N12 C46 1.334(4) . ?
N13 C51 1.356(3) . ?
N13 C47 1.331(4) . ?
N26 C96 1.131(4) . ?
C11 C10 1.445(3) . ?
C11 C12 1.392(4) . ?
C6 C5 1.460(4) . ?
C6 C7 1.396(3) . ?
C10 C9 1.393(3) . ?
C29 C28 1.469(3) . ?
C29 C30 1.379(3) . ?
N6 C19 1.337(4) . ?
N6 C23 1.338(4) . ?
C18 C19 1.499(4) . ?
C18 C17 1.389(4) . ?
C28 C27 1.391(3) . ?
C34 C33 1.448(3) . ?
C34 C35 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(4) . ?
C83 C82 1.478(4) . ?
C83 C84 1.409(4) . ?
C33 C32 1.391(3) . ?
C57 C56 1.462(4) . ?
C57 C58 1.371(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C19 C20 1.390(4) . ?
C14 C13 1.471(4) . ?
C14 C15 1.390(4) . ?
C56 C55 1.399(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.378(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(4) . ?
C96 C95 1.457(5) . ?
C41 C42 1.476(4) . ?
C41 C40 1.398(4) . ?
C51 C52 1.471(4) . ?
C51 C50 1.390(4) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.380(4) . ?
C87 C88 1.487(4) . ?
C87 C86 1.380(4) . ?
C59 C58 1.384(4) . ?
C59 C60 1.451(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.386(4) . ?
C5 C4 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(4) . ?
C36 C37 1.456(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C52 C53 1.399(4) . ?
C37 C38 1.404(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C60 C61 1.387(4) . ?
F16A B4 1.443(6) . ?
C80 C79 1.445(4) . ?
C80 C81 1.409(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.379(4) . ?
C42 C43 1.395(4) . ?
N24 C88 1.332(4) . ?
N24 C92 1.328(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.383(5) . ?
C64 C63 1.382(4) . ?
C64 C65 1.467(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C79 C78 1.387(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.380(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.393(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.363(4) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.382(4) . ?
C88 C89 1.386(5) . ?
N25 C94 1.138(5) . ?
C65 C66 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(4) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.380(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.378(4) . ?
C74 C75 1.456(5) . ?
C74 C73 1.391(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.376(5) . ?
C75 C76 1.402(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.377(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.379(5) . ?
C22 H22A 0.9500 . ?
C22 C23 1.384(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.387(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.392(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.383(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.381(6) . ?
C94 C93 1.446(6) . ?
C73 H73 0.9500 . ?
C73 C72 1.369(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.381(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 1.369(6) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.375(5) . ?
C91 C90 1.352(6) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.322(12) . ?
B3 F10B 1.455(12) . ?
B3 F12B 1.292(11) . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.375(6) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.624(13) . ?
B4 F15B 1.31(2) . ?
B4 F16B 1.328(14) . ?
B4 F14B 1.225(16) . ?
N28A C100 1.114(6) . ?
C100 C99A 1.397(7) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.125(7) . ?
C98B C97B 1.430(8) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.142(8) . ?
C98A C97A 1.455(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5A B2A 1.392(7) . ?
F6A B2A 1.332(8) . ?
F8A B2A 1.378(6) . ?
F7A B2A 1.367(9) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.13(2) . ?
C1A N28B 1.44(2) . ?
F7B B2B 1.362(18) . ?
F5B B2B 1.39(2) . ?
B2B F6B 1.359(19) . ?
B2B F8B 1.363(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N8 C29 C28 2.0(3) . . . . ?
Fe0A N8 C29 C30 179.16(19) . . . . ?
Fe0A N8 C33 C34 0.2(3) . . . . ?
Fe0A N8 C33 C32 -179.21(19) . . . . ?
Fe0A N7 C28 C29 -6.9(3) . . . . ?
Fe0A N7 C28 C27 173.6(2) . . . . ?
Fe0A N7 C24 C25 -173.3(2) . . . . ?
Fe0A N1 C5 C6 -7.2(3) . . . . ?
Fe0A N1 C5 C4 173.8(2) . . . . ?
Fe0A N1 C1 C2 -174.3(2) . . . . ?
Fe0A N2 C6 C5 -7.2(3) . . . . ?
Fe0A N2 C6 C7 168.99(19) . . . . ?
Fe0A N2 C10 C11 9.0(2) . . . . ?
Fe0A N2 C10 C9 -167.76(18) . . . . ?
Fe0A N3 C11 C10 -6.4(2) . . . . ?
Fe0A N3 C11 C12 172.55(15) . . . . ?
Fe0A N9 C34 C33 -13.0(3) . . . . ?
Fe0A N9 C34 C35 165.84(16) . . . . ?
Fe0B N16 C59 C58 165.25(16) . . . . ?
Fe0B N16 C59 C60 -13.2(3) . . . . ?
Fe0B N18 C69 C68 -174.8(2) . . . . ?
Fe0B N18 C65 C64 -6.4(3) . . . . ?
Fe0B N18 C65 C66 174.8(2) . . . . ?
Fe0B N17 C60 C59 -0.3(3) . . . . ?
Fe0B N17 C60 C61 179.98(19) . . . . ?
Fe0B N17 C64 C63 -179.5(2) . . . . ?
Fe0B N17 C64 C65 3.0(3) . . . . ?
Fe0B N19 C74 C75 -8.2(3) . . . . ?
Fe0B N19 C74 C73 171.6(2) . . . . ?
Fe0B N19 C70 C71 -170.7(2) . . . . ?
Fe0B N21 C80 C79 -6.9(3) . . . . ?
Fe0B N21 C80 C81 172.99(16) . . . . ?
Fe0B N20 C79 C80 9.4(3) . . . . ?
Fe0B N20 C79 C78 -168.0(2) . . . . ?
Fe0B N20 C75 C74 -7.5(3) . . . . ?
Fe0B N20 C75 C76 168.8(2) . . . . ?
Fe0C N14 C56 C57 -14.2(3) . . . . ?
Fe0C N14 C56 C55 162.71(19) . . . . ?
Fe0C N14 C52 C51 15.9(3) . . . . ?
Fe0C N14 C52 C53 -163.3(2) . . . . ?
Fe0C N15 N16 Fe0B 28.1(4) . . . . ?
Fe0C N15 N16 C59 -169.88(18) . . . . ?
Fe0C N15 C57 C56 -6.0(3) . . . . ?
Fe0C N15 C57 C58 173.27(16) . . . . ?
Fe0C N11 C41 C42 16.4(3) . . . . ?
Fe0C N11 C41 C40 -164.4(2) . . . . ?
Fe0C N11 C37 C36 -13.2(3) . . . . ?
Fe0C N11 C37 C38 164.1(2) . . . . ?
Fe0C N10 N9 Fe0A 33.4(4) . . . . ?
Fe0C N10 N9 C34 -164.30(19) . . . . ?
Fe0C N10 C36 C35 169.37(16) . . . . ?
Fe0C N10 C36 C37 -10.4(3) . . . . ?
Fe0C N12 C42 C41 -2.7(3) . . . . ?
Fe0C N12 C42 C43 179.0(2) . . . . ?
Fe0C N12 C46 C45 179.7(3) . . . . ?
Fe0C N13 C51 C52 6.6(3) . . . . ?
Fe0C N13 C51 C50 -172.0(2) . . . . ?
Fe0C N13 C47 C48 170.0(3) . . . . ?
N8 C29 C28 N7 3.4(3) . . . . ?
N8 C29 C28 C27 -177.1(2) . . . . ?
N8 C29 C30 C31 0.2(4) . . . . ?
N8 C33 C32 C31 -0.1(4) . . . . ?
N7 C28 C27 C26 0.8(4) . . . . ?
N7 C24 C25 C26 -0.1(4) . . . . ?
N1 C5 C4 C3 1.2(4) . . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
N2 C6 C5 N1 9.2(3) . . . . ?
N2 C6 C5 C4 -171.9(2) . . . . ?
N2 C6 C7 C8 -1.5(4) . . . . ?
N2 C10 C9 C8 -0.8(4) . . . . ?
N14 C56 C55 C54 1.6(4) . . . . ?
N14 C52 C53 C54 0.8(4) . . . . ?
N4 N3 C11 C10 179.46(18) . . . . ?
N4 N3 C11 C12 -1.6(2) . . . . ?
N15 N16 C59 C58 -1.7(3) . . . . ?
N15 N16 C59 C60 179.84(19) . . . . ?
N15 C57 C56 N14 13.4(3) . . . . ?
N15 C57 C56 C55 -163.4(2) . . . . ?
N15 C57 C58 C59 -0.3(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 175.2(2) . . . . ?
N3 C11 C12 C13 1.2(3) . . . . ?
N22 N21 C80 C79 178.7(2) . . . . ?
N22 N21 C80 C81 -1.4(3) . . . . ?
N11 C41 C42 N12 -8.1(4) . . . . ?
N11 C41 C42 C43 170.1(2) . . . . ?
N11 C41 C40 C39 1.3(5) . . . . ?
N11 C37 C38 C39 0.2(4) . . . . ?
N5 C18 C19 N6 -10.5(4) . . . . ?
N5 C18 C19 C20 169.0(2) . . . . ?
N5 C18 C17 C16 -0.8(4) . . . . ?
N5 C14 C13 N4 30.8(3) . . . . ?
N5 C14 C13 C12 -149.3(3) . . . . ?
N5 C14 C15 C16 -2.2(4) . . . . ?
N16 Fe0B N20 C79 -104.37(19) . . . . ?
N16 Fe0B N20 C75 86.9(2) . . . . ?
N16 N15 C57 C56 179.98(19) . . . . ?
N16 N15 C57 C58 -0.7(3) . . . . ?
N16 C59 C58 C57 1.2(3) . . . . ?
N16 C59 C60 N17 9.1(3) . . . . ?
N16 C59 C60 C61 -171.2(2) . . . . ?
N10 N9 C34 C33 179.6(2) . . . . ?
N10 N9 C34 C35 -1.5(3) . . . . ?
N10 C36 C37 N11 15.8(3) . . . . ?
N10 C36 C37 C38 -161.4(3) . . . . ?
N18 Fe0B N20 C79 76.95(19) . . . . ?
N18 Fe0B N20 C75 -91.7(2) . . . . ?
N18 C69 C68 C67 1.1(5) . . . . ?
N18 C65 C66 C67 0.3(4) . . . . ?
N9 N10 C36 C35 -0.6(3) . . . . ?
N9 N10 C36 C37 179.7(2) . . . . ?
N9 C34 C33 N8 8.8(3) . . . . ?
N9 C34 C33 C32 -171.9(2) . . . . ?
N9 C34 C35 C36 1.1(3) . . . . ?
N17 C60 C61 C62 -0.4(4) . . . . ?
N17 C64 C63 C62 -0.5(4) . . . . ?
N17 C64 C65 N18 2.5(3) . . . . ?
N17 C64 C65 C66 -178.7(3) . . . . ?
N19 Fe0B N20 C79 171.2(2) . . . . ?
N19 Fe0B N20 C75 2.55(19) . . . . ?
N19 C74 C75 N20 10.0(3) . . . . ?
N19 C74 C75 C76 -166.0(3) . . . . ?
N19 C74 C73 C72 0.4(4) . . . . ?
N19 C70 C71 C72 -0.4(5) . . . . ?
N21 Fe0B N20 C79 -10.39(18) . . . . ?
N21 Fe0B N20 C75 -179.1(2) . . . . ?
N21 N22 C82 C83 -179.4(2) . . . . ?
N21 N22 C82 C81 0.3(3) . . . . ?
N21 C80 C79 N20 -1.2(3) . . . . ?
N21 C80 C79 C78 176.0(3) . . . . ?
N21 C80 C81 C82 1.6(3) . . . . ?
N23 C83 C82 N22 32.4(3) . . . . ?
N23 C83 C82 C81 -147.2(3) . . . . ?
N23 C83 C84 C85 -1.8(4) . . . . ?
N23 C87 C88 N24 1.0(4) . . . . ?
N23 C87 C88 C89 175.9(4) . . . . ?
N23 C87 C86 C85 -1.0(5) . . . . ?
N20 C79 C78 C77 -0.7(5) . . . . ?
N20 C75 C76 C77 -0.9(5) . . . . ?
N12 C42 C43 C44 2.4(4) . . . . ?
N12 C46 C45 C44 -0.4(6) . . . . ?
N13 C51 C52 N14 -14.2(3) . . . . ?
N13 C51 C52 C53 164.9(3) . . . . ?
N13 C51 C50 C49 1.0(5) . . . . ?
N13 C47 C48 C49 0.8(5) . . . . ?
C11 C10 C9 C8 -177.0(2) . . . . ?
C11 C12 C13 N4 -0.4(3) . . . . ?
C11 C12 C13 C14 179.7(2) . . . . ?
C6 N2 C10 C11 177.1(2) . . . . ?
C6 N2 C10 C9 0.4(3) . . . . ?
C6 C5 C4 C3 -177.6(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C10 N2 C6 C5 -175.4(2) . . . . ?
C10 N2 C6 C7 0.8(3) . . . . ?
C10 C11 C12 C13 179.9(3) . . . . ?
C10 C9 C8 C7 0.1(4) . . . . ?
C29 N8 C33 C34 178.4(2) . . . . ?
C29 N8 C33 C32 -1.0(4) . . . . ?
C29 C28 C27 C26 -178.7(2) . . . . ?
C29 C30 C31 C32 -1.3(4) . . . . ?
N6 C19 C20 C21 -2.5(4) . . . . ?
C18 N5 C14 C13 -177.5(2) . . . . ?
C18 N5 C14 C15 2.0(4) . . . . ?
C18 C19 C20 C21 178.0(2) . . . . ?
C18 C17 C16 C15 0.6(4) . . . . ?
C28 N7 C24 C25 2.0(4) . . . . ?
C28 C29 C30 C31 176.9(2) . . . . ?
C28 C27 C26 C25 1.1(4) . . . . ?
C34 C33 C32 C31 -179.4(2) . . . . ?
C34 C35 C36 N10 -0.3(3) . . . . ?
C34 C35 C36 C37 179.4(3) . . . . ?
C24 N7 C28 C29 177.2(2) . . . . ?
C24 N7 C28 C27 -2.4(4) . . . . ?
C24 C25 C26 C27 -1.5(4) . . . . ?
C83 N23 C87 C88 179.5(2) . . . . ?
C83 N23 C87 C86 -1.6(4) . . . . ?
C83 C84 C85 C86 -0.9(5) . . . . ?
C33 N8 C29 C28 -176.3(2) . . . . ?
C33 N8 C29 C30 0.9(4) . . . . ?
C33 C34 C35 C36 179.7(3) . . . . ?
C33 C32 C31 C30 1.2(4) . . . . ?
C57 N15 N16 Fe0B -160.51(19) . . . . ?
C57 N15 N16 C59 1.5(2) . . . . ?
C57 C56 C55 C54 178.1(2) . . . . ?
C30 C29 C28 N7 -173.6(2) . . . . ?
C30 C29 C28 C27 5.9(4) . . . . ?
C19 N6 C23 C22 1.4(6) . . . . ?
C19 C18 C17 C16 179.2(3) . . . . ?
C19 C20 C21 C22 2.3(4) . . . . ?
C14 N5 C18 C19 179.6(2) . . . . ?
C14 N5 C18 C17 -0.4(4) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C56 N14 C52 C51 -179.7(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 -179.9(2) . . . . ?
C12 C11 C10 C9 -3.4(4) . . . . ?
C13 N4 N3 Fe0A -170.51(18) . . . . ?
C13 N4 N3 C11 1.3(2) . . . . ?
C13 C14 C15 C16 177.3(2) . . . . ?
C41 N11 C37 C36 -177.8(2) . . . . ?
C41 N11 C37 C38 -0.5(4) . . . . ?
C41 C42 C43 C44 -175.8(3) . . . . ?
C41 C40 C39 C38 -1.6(5) . . . . ?
C51 N13 C47 C48 -1.7(5) . . . . ?
C51 C52 C53 C54 -178.2(3) . . . . ?
C51 C50 C49 C48 -1.8(5) . . . . ?
C35 C34 C33 N8 -169.8(3) . . . . ?
C35 C34 C33 C32 9.6(5) . . . . ?
C35 C36 C37 N11 -163.9(3) . . . . ?
C35 C36 C37 C38 18.9(5) . . . . ?
C87 N23 C83 C82 -176.4(2) . . . . ?
C87 N23 C83 C84 3.0(4) . . . . ?
C87 C88 C89 C90 -179.9(4) . . . . ?
C59 C60 C61 C62 179.9(3) . . . . ?
C58 C57 C56 N14 -165.7(2) . . . . ?
C58 C57 C56 C55 17.5(4) . . . . ?
C58 C59 C60 N17 -168.9(3) . . . . ?
C58 C59 C60 C61 10.8(5) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
C5 C6 C7 C8 174.1(2) . . . . ?
C5 C4 C3 C2 0.7(4) . . . . ?
C21 C22 C23 N6 -1.5(6) . . . . ?
C1 N1 C5 C6 176.9(2) . . . . ?
C1 N1 C5 C4 -2.0(4) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C36 N10 N9 Fe0A -161.04(19) . . . . ?
C36 N10 N9 C34 1.3(3) . . . . ?
C36 C37 C38 C39 177.2(3) . . . . ?
C7 C6 C5 N1 -166.7(2) . . . . ?
C7 C6 C5 C4 12.2(4) . . . . ?
C52 N14 C56 C57 -179.2(2) . . . . ?
C52 N14 C56 C55 -2.4(4) . . . . ?
C52 C51 C50 C49 -177.6(3) . . . . ?
C37 N11 C41 C42 -179.5(2) . . . . ?
C37 N11 C41 C40 -0.3(4) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C60 N17 C64 C63 1.7(4) . . . . ?
C60 N17 C64 C65 -175.8(2) . . . . ?
C60 C59 C58 C57 179.3(3) . . . . ?
C60 C61 C62 C63 1.5(4) . . . . ?
C80 C79 C78 C77 -177.7(3) . . . . ?
C80 C81 C82 N22 -1.2(3) . . . . ?
C80 C81 C82 C83 178.5(3) . . . . ?
C15 C14 C13 N4 -148.7(2) . . . . ?
C15 C14 C13 C12 31.2(4) . . . . ?
C55 C54 C53 C52 -1.5(4) . . . . ?
C42 N12 C46 C45 2.1(5) . . . . ?
C42 C41 C40 C39 -179.5(3) . . . . ?
C42 C43 C44 C45 -0.5(5) . . . . ?
N24 C88 C89 C90 -5.1(7) . . . . ?
C64 N17 C60 C59 178.6(2) . . . . ?
C64 N17 C60 C61 -1.2(4) . . . . ?
C64 C63 C62 C61 -1.1(4) . . . . ?
C64 C65 C66 C67 -178.4(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
C79 N20 C75 C74 -175.9(2) . . . . ?
C79 N20 C75 C76 0.5(4) . . . . ?
C79 C80 C81 C82 -178.6(3) . . . . ?
C63 C64 C65 N18 -174.9(3) . . . . ?
C63 C64 C65 C66 3.9(4) . . . . ?
C69 N18 C65 C64 178.0(2) . . . . ?
C69 N18 C65 C66 -0.9(4) . . . . ?
C81 C80 C79 N20 179.0(3) . . . . ?
C81 C80 C79 C78 -3.8(5) . . . . ?
C82 N22 N21 Fe0B -171.65(19) . . . . ?
C82 N22 N21 C80 0.7(3) . . . . ?
C82 C83 C84 C85 177.6(3) . . . . ?
C88 C87 C86 C85 177.8(3) . . . . ?
C88 N24 C92 C91 1.6(7) . . . . ?
C88 C89 C90 C91 2.1(8) . . . . ?
C65 N18 C69 C68 0.2(4) . . . . ?
C65 C64 C63 C62 176.5(3) . . . . ?
C65 C66 C67 C68 1.0(5) . . . . ?
C17 C18 C19 N6 169.4(3) . . . . ?
C17 C18 C19 C20 -11.0(4) . . . . ?
C40 C41 C42 N12 172.6(3) . . . . ?
C40 C41 C42 C43 -9.1(5) . . . . ?
C74 N19 C70 C71 2.4(4) . . . . ?
C74 C75 C76 C77 174.9(3) . . . . ?
C74 C73 C72 C71 1.7(5) . . . . ?
C70 N19 C74 C75 177.8(2) . . . . ?
C70 N19 C74 C73 -2.4(4) . . . . ?
C50 C51 C52 N14 164.4(3) . . . . ?
C50 C51 C52 C53 -16.5(4) . . . . ?
C50 C49 C48 C47 0.9(5) . . . . ?
C75 N20 C79 C80 177.8(2) . . . . ?
C75 N20 C79 C78 0.3(4) . . . . ?
C75 C74 C73 C72 -179.9(3) . . . . ?
C84 C83 C82 N22 -147.0(3) . . . . ?
C84 C83 C82 C81 33.4(4) . . . . ?
C84 C85 C86 C87 2.2(6) . . . . ?
C66 C67 C68 C69 -1.6(5) . . . . ?
C47 N13 C51 C52 179.4(3) . . . . ?
C47 N13 C51 C50 0.7(4) . . . . ?
C46 N12 C42 C41 175.2(3) . . . . ?
C46 N12 C42 C43 -3.1(4) . . . . ?
C73 C74 C75 N20 -169.7(3) . . . . ?
C73 C74 C75 C76 14.3(5) . . . . ?
C73 C72 C71 C70 -1.7(5) . . . . ?
C78 C77 C76 C75 0.5(5) . . . . ?
C86 C87 C88 N24 -177.9(3) . . . . ?
C86 C87 C88 C89 -3.0(5) . . . . ?
C23 N6 C19 C18 -179.8(3) . . . . ?
C23 N6 C19 C20 0.7(5) . . . . ?
C76 C77 C78 C79 0.3(5) . . . . ?
C92 N24 C88 C87 178.3(4) . . . . ?
C92 N24 C88 C89 3.3(6) . . . . ?
C92 C91 C90 C89 2.6(8) . . . . ?
C90 C91 C92 N24 -4.6(7) . . . . ?
