#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713861.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_7713861
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                91.28(3)
_cell_angle_beta                 95.92(3)
_cell_angle_gamma                107.94(3)
_cell_formula_units_Z            2
_cell_length_a                   14.040(3)
_cell_length_b                   14.510(3)
_cell_length_c                   24.410(5)
_cell_measurement_reflns_used    9261
_cell_measurement_temperature    140
_cell_measurement_theta_max      22.665
_cell_measurement_theta_min      1.289
_cell_volume                     4698.1(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      140
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.903
_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  0.0174
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.903
_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            63701
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.665
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.543
_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         1.941
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0051(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         17062
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0544
_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)+(0.0969P)²+3.0633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16168
_reflns_number_total             17062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_140k
_cod_original_cell_volume        4698.1(18)
_cod_database_code               7713861
_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 0.33384(3) 0.42231(2) 0.14931(2) 0.03894(10) Uani 1 1 d . . . . .
Fe0B Fe 0.24411(3) 0.57897(3) 0.37523(2) 0.04468(11) Uani 1 1 d . . . . .
Fe0C Fe 0.09639(3) 0.30433(2) 0.26640(2) 0.04320(11) Uani 1 1 d . . . . .
F2 F 0.13682(15) 0.05121(14) 0.43190(8) 0.0700(5) Uani 1 1 d . . . . .
F4 F 0.17214(16) 0.02610(14) 0.52129(8) 0.0747(5) Uani 1 1 d . . . . .
F9 F 0.71999(18) 0.30269(19) 0.43961(9) 0.0882(7) Uani 1 1 d D . . . .
F1 F 0.29546(17) 0.11430(17) 0.47535(10) 0.0890(6) Uani 1 1 d . . . . .
N8 N 0.33698(16) 0.53691(14) 0.11166(8) 0.0417(4) Uani 1 1 d . . . . .
F3 F 0.1737(2) 0.17592(18) 0.49530(11) 0.1086(9) Uani 1 1 d . . . . .
N7 N 0.45743(15) 0.43986(15) 0.11137(8) 0.0426(4) Uani 1 1 d . . . . .
F11A F 0.6154(2) 0.2727(2) 0.36010(13) 0.0926(8) Uani 0.9 1 d D . P A 1
F15A F 0.5753(6) 0.1762(7) 0.1321(4) 0.129(3) Uani 0.8 1 d D . P B 1
N1 N 0.24433(16) 0.32536(15) 0.09300(9) 0.0447(4) Uani 1 1 d . . . . .
N2 N 0.34095(15) 0.30642(14) 0.18233(9) 0.0425(4) Uani 1 1 d . . . . .
N14 N 0.16381(16) 0.19294(15) 0.27779(10) 0.0480(5) Uani 1 1 d . . . . .
N4 N 0.47245(16) 0.56470(14) 0.24264(8) 0.0423(4) Uani 1 1 d . . . . .
H4 H 0.464762 0.619644 0.231750 0.051 Uiso 1 1 calc R U . . .
N15 N 0.22204(15) 0.36962(15) 0.32756(9) 0.0431(4) Uani 1 1 d . . . . .
F13A F 0.7274(5) 0.2374(4) 0.1051(3) 0.116(2) Uani 0.8 1 d D . P B 1
N3 N 0.42312(15) 0.47771(14) 0.21772(8) 0.0412(4) Uani 1 1 d . . . . .
N22 N 0.35453(16) 0.68804(15) 0.28048(9) 0.0451(4) Uani 1 1 d . . . . .
H22 H 0.416495 0.689450 0.291968 0.054 Uiso 1 1 calc R U . . .
N11 N -0.03257(15) 0.35066(15) 0.25376(9) 0.0458(5) Uani 1 1 d . . . . .
N5 N 0.56208(16) 0.71857(15) 0.32435(9) 0.0454(4) Uani 1 1 d . . . . .
N16 N 0.27281(16) 0.45694(15) 0.35358(9) 0.0441(4) Uani 1 1 d . . . . .
F14A F 0.6550(3) 0.0773(2) 0.1005(2) 0.0976(12) Uani 0.8 1 d D . P B 1
N10 N 0.13006(15) 0.40018(15) 0.20024(8) 0.0423(4) Uani 1 1 d . . . . .
N18 N 0.26211(19) 0.70955(16) 0.41137(10) 0.0534(5) Uani 1 1 d . . . . .
N9 N 0.20896(15) 0.44617(15) 0.17287(8) 0.0419(4) Uani 1 1 d . . . . .
F10A F 0.5920(2) 0.3632(3) 0.43283(13) 0.1169(12) Uani 0.9 1 d D . P A 1
N17 N 0.37643(17) 0.60608(16) 0.41277(9) 0.0491(5) Uani 1 1 d . . . . .
N19 N 0.16753(18) 0.50502(16) 0.43237(10) 0.0536(5) Uani 1 1 d . . . . .
N21 N 0.27398(16) 0.64353(15) 0.30574(9) 0.0461(5) Uani 1 1 d . . . . .
F12A F 0.7146(2) 0.4187(2) 0.38189(14) 0.1052(9) Uani 0.9 1 d D . P A 1
N23 N 0.48434(18) 0.75022(16) 0.19729(9) 0.0498(5) Uani 1 1 d . . . . .
N20 N 0.11147(17) 0.56286(17) 0.34191(10) 0.0529(5) Uani 1 1 d . . . . .
N12 N -0.00358(17) 0.23970(17) 0.33207(11) 0.0540(5) Uani 1 1 d . . . . .
N13 N 0.00728(18) 0.17683(16) 0.20538(11) 0.0547(5) Uani 1 1 d . . . . .
N26 N -0.1184(2) 0.5097(2) 0.04023(13) 0.0715(7) Uani 1 1 d . . . . .
C11 C 0.45468(19) 0.41272(18) 0.24780(10) 0.0429(5) Uani 1 1 d . . . . .
C6 C 0.2920(2) 0.22043(18) 0.15512(11) 0.0470(5) Uani 1 1 d . . . . .
C10 C 0.40830(19) 0.31288(18) 0.22722(10) 0.0439(5) Uani 1 1 d . . . . .
C29 C 0.4146(2) 0.57904(18) 0.08286(10) 0.0452(5) Uani 1 1 d . . . . .
N6 N 0.4928(2) 0.87340(19) 0.32302(12) 0.0665(7) Uani 1 1 d . . . . .
C18 C 0.6203(2) 0.80041(19) 0.35342(11) 0.0488(6) Uani 1 1 d . . . . .
C28 C 0.48657(19) 0.52379(18) 0.08423(10) 0.0445(5) Uani 1 1 d . . . . .
C34 C 0.18397(19) 0.51658(17) 0.14429(10) 0.0431(5) Uani 1 1 d . . . . .
C24 C 0.51726(19) 0.38252(19) 0.11261(11) 0.0466(5) Uani 1 1 d . . . . .
H24 H 0.497210 0.323057 0.130310 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4298(2) 0.23095(19) 0.24640(11) 0.0506(6) Uani 1 1 d . . . . .
H9 H 0.477699 0.235660 0.277640 0.061 Uiso 1 1 calc R U . . .
C83 C 0.4069(2) 0.78298(18) 0.20056(11) 0.0491(6) Uani 1 1 d . . . . .
C33 C 0.26008(19) 0.57422(18) 0.11243(10) 0.0439(5) Uani 1 1 d . . . . .
C57 C 0.2764(2) 0.30816(19) 0.34212(11) 0.0465(5) Uani 1 1 d . . . . .
C30 C 0.4180(2) 0.66107(19) 0.05467(11) 0.0504(6) Uani 1 1 d . . . . .
H30 H 0.472847 0.690053 0.034444 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5773(2) 0.88255(19) 0.35653(11) 0.0492(6) Uani 1 1 d . . . . .
C14 C 0.5990(2) 0.64394(19) 0.32056(11) 0.0471(5) Uani 1 1 d . . . . .
C56 C 0.2375(2) 0.20783(19) 0.31942(11) 0.0485(6) Uani 1 1 d . . . . .
C12 C 0.5265(2) 0.46048(19) 0.29118(10) 0.0459(5) Uani 1 1 d . . . . .
H12 H 0.561470 0.432426 0.317945 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2597(2) 0.65706(19) 0.08485(11) 0.0499(6) Uani 1 1 d . . . . .
H32 H 0.205406 0.682946 0.085682 0.060 Uiso 1 1 calc R U . . .
C13 C 0.53587(19) 0.55735(19) 0.28688(10) 0.0449(5) Uani 1 1 d . . . . .
C27 C 0.5759(2) 0.5525(2) 0.06028(12) 0.0530(6) Uani 1 1 d . . . . .
H27 H 0.594755 0.611725 0.042229 0.064 Uiso 1 1 calc R U . . .
C96 C -0.1034(2) 0.4376(2) 0.03849(13) 0.0605(7) Uani 1 1 d . . . . .
C41 C -0.1146(2) 0.3086(2) 0.27921(12) 0.0501(6) Uani 1 1 d . . . . .
C51 C 0.0400(2) 0.0982(2) 0.20787(14) 0.0570(7) Uani 1 1 d . . . . .
C31 C 0.3400(2) 0.70063(19) 0.05630(11) 0.0539(6) Uani 1 1 d . . . . .
H31 H 0.341958 0.757881 0.037690 0.065 Uiso 1 1 calc R U . . .
C35 C 0.0869(2) 0.51541(18) 0.15141(10) 0.0460(5) Uani 1 1 d . . . . .
H35 H 0.050477 0.555521 0.135618 0.055 Uiso 1 1 calc R U . . .
C87 C 0.5602(2) 0.7996(2) 0.16871(12) 0.0556(6) Uani 1 1 d . . . . .
C59 C 0.35869(19) 0.4492(2) 0.38247(11) 0.0475(5) Uani 1 1 d . . . . .
C58 C 0.3622(2) 0.3552(2) 0.37662(11) 0.0503(6) Uani 1 1 d . . . . .
H58 H 0.412326 0.329353 0.392711 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6223(2) 0.9637(2) 0.39222(13) 0.0563(6) Uani 1 1 d . . . . .
H20 H 0.680935 0.967911 0.416641 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2291(2) 0.23107(19) 0.10566(11) 0.0488(6) Uani 1 1 d . . . . .
C21 C 0.5804(2) 1.0384(2) 0.39160(13) 0.0582(7) Uani 1 1 d . . . . .
H21 H 0.611470 1.095451 0.414789 0.070 Uiso 1 1 calc R U . . .
C1 C 0.1937(2) 0.3426(2) 0.04698(11) 0.0510(6) Uani 1 1 d . . . . .
H1 H 0.204492 0.407929 0.037611 0.061 Uiso 1 1 calc R U . . .
C36 C 0.05597(19) 0.44227(19) 0.18684(11) 0.0455(5) Uani 1 1 d . . . . .
C7 C 0.3090(2) 0.13544(19) 0.17289(12) 0.0539(6) Uani 1 1 d . . . . .
H7 H 0.273525 0.074464 0.154218 0.065 Uiso 1 1 calc R U . . .
C52 C 0.1198(2) 0.10348(19) 0.25333(12) 0.0524(6) Uani 1 1 d . . . . .
C37 C -0.03845(19) 0.40523(19) 0.21074(11) 0.0470(5) Uani 1 1 d . . . . .
C25 C 0.6068(2) 0.4072(2) 0.08903(12) 0.0526(6) Uani 1 1 d . . . . .
H25 H 0.647096 0.365190 0.090607 0.063 Uiso 1 1 calc R U . . .
C60 C 0.4228(2) 0.5368(2) 0.41290(11) 0.0502(6) Uani 1 1 d . . . . .
F16A F 0.5952(3) 0.1669(4) 0.04277(16) 0.1321(14) Uani 0.8 1 d D . P B 1
C80 C 0.1944(2) 0.6572(2) 0.27536(12) 0.0520(6) Uani 1 1 d . . . . .
C61 C 0.5193(2) 0.5547(3) 0.44019(12) 0.0601(7) Uani 1 1 d . . . . .
H61 H 0.551584 0.506047 0.440613 0.072 Uiso 1 1 calc R U . . .
C15 C 0.6929(2) 0.6462(2) 0.34634(12) 0.0552(6) Uani 1 1 d . . . . .
H15 H 0.715856 0.591276 0.343800 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3790(2) 0.1422(2) 0.21846(13) 0.0569(7) Uani 1 1 d . . . . .
H8 H 0.392414 0.085308 0.230733 0.068 Uiso 1 1 calc R U . . .
C55 C 0.2690(2) 0.1316(2) 0.34027(13) 0.0571(7) Uani 1 1 d . . . . .
H55 H 0.320319 0.142797 0.370478 0.069 Uiso 1 1 calc R U . . .
C42 C -0.0955(2) 0.2517(2) 0.32602(12) 0.0513(6) Uani 1 1 d . . . . .
N24 N 0.6422(3) 0.6798(3) 0.19224(16) 0.0907(11) Uani 1 1 d . . . . .
C54 C 0.2235(3) 0.0401(2) 0.31578(14) 0.0648(8) Uani 1 1 d . . . . .
H54 H 0.243170 -0.012963 0.329356 0.078 Uiso 1 1 calc R U . . .
C64 C 0.4225(2) 0.6928(2) 0.43999(11) 0.0553(6) Uani 1 1 d . . . . .
C43 C -0.1656(2) 0.2148(2) 0.36282(12) 0.0539(6) Uani 1 1 d . . . . .
H43 H -0.230803 0.222191 0.357108 0.065 Uiso 1 1 calc R U . . .
C2 C 0.1260(2) 0.2692(2) 0.01235(13) 0.0588(7) Uani 1 1 d . . . . .
H2 H 0.092208 0.284056 -0.020378 0.071 Uiso 1 1 calc R U . . .
C38 C -0.1296(2) 0.4199(2) 0.19042(13) 0.0566(7) Uani 1 1 d . . . . .
H38 H -0.133369 0.458363 0.159781 0.068 Uiso 1 1 calc R U . . .
C79 C 0.0991(2) 0.6115(2) 0.29612(13) 0.0574(7) Uani 1 1 d . . . . .
C63 C 0.5186(2) 0.7143(3) 0.46738(12) 0.0642(8) Uani 1 1 d . . . . .
H63 H 0.550583 0.775789 0.486297 0.077 Uiso 1 1 calc R U . . .
C26 C 0.6368(2) 0.4937(2) 0.06314(12) 0.0568(6) Uani 1 1 d . . . . .
H26 H 0.698692 0.512408 0.047506 0.068 Uiso 1 1 calc R U . . .
C69 C 0.1950(3) 0.7588(2) 0.40884(13) 0.0604(7) Uani 1 1 d . . . . .
H69 H 0.129067 0.728662 0.390598 0.073 Uiso 1 1 calc R U . . .
C81 C 0.2273(2) 0.7137(2) 0.23049(12) 0.0539(6) Uani 1 1 d . . . . .
H81 H 0.187135 0.735188 0.203085 0.065 Uiso 1 1 calc R U . . .
C62 C 0.5673(2) 0.6452(3) 0.46680(13) 0.0650(8) Uani 1 1 d . . . . .
H62 H 0.633965 0.659468 0.484682 0.078 Uiso 1 1 calc R U . . .
C82 C 0.3286(2) 0.73077(19) 0.23486(11) 0.0494(6) Uani 1 1 d . . . . .
C53 C 0.1491(3) 0.0246(2) 0.27143(14) 0.0618(7) Uani 1 1 d . . . . .
H53 H 0.118742 -0.038224 0.253803 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1610(2) 0.1543(2) 0.07303(13) 0.0587(7) Uani 1 1 d . . . . .
H4A H 0.150753 0.089264 0.082900 0.070 Uiso 1 1 calc R U . . .
C88 C 0.6463(2) 0.7605(2) 0.16653(13) 0.0587(7) Uani 1 1 d . . . . .
N25 N 0.3670(3) 0.2178(3) 0.0024(2) 0.1051(13) Uani 1 1 d . . . . .
C65 C 0.3564(2) 0.7538(2) 0.43798(12) 0.0571(7) Uani 1 1 d . . . . .
C17 C 0.7158(2) 0.8085(2) 0.37916(13) 0.0570(6) Uani 1 1 d . . . . .
H17 H 0.755793 0.867126 0.398906 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1085(2) 0.1739(2) 0.02622(14) 0.0642(7) Uani 1 1 d . . . . .
H3 H 0.060911 0.122598 0.003714 0.077 Uiso 1 1 calc R U . . .
C44 C -0.1397(2) 0.1676(2) 0.40757(13) 0.0587(7) Uani 1 1 d . . . . .
H44 H -0.186618 0.142487 0.433110 0.070 Uiso 1 1 calc R U . . .
C40 C -0.2072(2) 0.3215(2) 0.26109(14) 0.0608(7) Uani 1 1 d . . . . .
H40 H -0.264860 0.292660 0.279319 0.073 Uiso 1 1 calc R U . . .
C74 C 0.0652(2) 0.4763(2) 0.41928(14) 0.0609(7) Uani 1 1 d . . . . .
C70 C 0.2057(3) 0.4743(2) 0.47850(13) 0.0613(7) Uani 1 1 d . . . . .
H70 H 0.276513 0.496306 0.488701 0.074 Uiso 1 1 calc R U . . .
C50 C 0.0022(3) 0.0201(2) 0.16944(16) 0.0671(8) Uani 1 1 d . . . . .
H50 H 0.025587 -0.034670 0.172415 0.081 Uiso 1 1 calc R U . . .
C75 C 0.0337(2) 0.5175(2) 0.36943(14) 0.0630(8) Uani 1 1 d . . . . .
C16 C 0.7517(2) 0.7303(2) 0.37566(14) 0.0615(7) Uani 1 1 d . . . . .
H16 H 0.816466 0.734369 0.393352 0.074 Uiso 1 1 calc R U . . .
C39 C -0.2136(2) 0.3765(3) 0.21645(14) 0.0640(8) Uani 1 1 d . . . . .
H39 H -0.276463 0.384739 0.203436 0.077 Uiso 1 1 calc R U . . .
C84 C 0.3960(3) 0.8647(2) 0.17386(14) 0.0631(7) Uani 1 1 d . . . . .
H84 H 0.338488 0.885396 0.176145 0.076 Uiso 1 1 calc R U . . .
C49 C -0.0696(3) 0.0226(2) 0.12683(17) 0.0730(9) Uani 1 1 d . . . . .
H49 H -0.094570 -0.029501 0.099570 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4940(3) 1.0298(2) 0.35751(15) 0.0652(8) Uani 1 1 d . . . . .
H22A H 0.463793 1.080178 0.356671 0.078 Uiso 1 1 calc R U . . .
C66 C 0.3837(3) 0.8478(2) 0.46127(14) 0.0716(9) Uani 1 1 d . . . . .
H66 H 0.449860 0.877294 0.479301 0.086 Uiso 1 1 calc R U . . .
C95 C -0.0835(3) 0.3451(3) 0.03709(17) 0.0794(10) Uani 1 1 d . . . . .
H95A H -0.065588 0.332083 0.000608 0.119 Uiso 1 1 calc R U . . .
H95B H -0.143971 0.293404 0.044457 0.119 Uiso 1 1 calc R U . . .
H95C H -0.027678 0.347452 0.065254 0.119 Uiso 1 1 calc R U . . .
C47 C -0.0640(2) 0.1761(2) 0.16454(15) 0.0639(7) Uani 1 1 d . . . . .
H47 H -0.088459 0.230298 0.162945 0.077 Uiso 1 1 calc R U . . .
C48 C -0.1046(3) 0.1014(3) 0.12433(16) 0.0720(9) Uani 1 1 d . . . . .
H48 H -0.154993 0.104397 0.095936 0.086 Uiso 1 1 calc R U . . .
C46 C 0.0204(2) 0.1946(2) 0.37579(15) 0.0656(8) Uani 1 1 d . . . . .
H46 H 0.085763 0.187427 0.380601 0.079 Uiso 1 1 calc R U . . .
C85 C 0.4729(3) 0.9133(2) 0.14421(16) 0.0740(9) Uani 1 1 d . . . . .
H85 H 0.468981 0.968636 0.125165 0.089 Uiso 1 1 calc R U . . .
C67 C 0.3152(3) 0.8979(2) 0.45824(15) 0.0784(11) Uani 1 1 d . . . . .
H67 H 0.333418 0.962458 0.473743 0.094 Uiso 1 1 calc R U . . .
C94 C 0.3646(3) 0.1411(3) 0.01192(19) 0.0837(11) Uani 1 1 d . . . . .
C73 C 0.0018(3) 0.4134(2) 0.45182(17) 0.0745(10) Uani 1 1 d . . . . .
H73 H -0.069210 0.393768 0.442312 0.089 Uiso 1 1 calc R U . . .
C77 C -0.0759(3) 0.5695(3) 0.30417(18) 0.0840(12) Uani 1 1 d . . . . .
H77 H -0.141325 0.571643 0.291190 0.101 Uiso 1 1 calc R U . . .
C78 C 0.0047(2) 0.6165(3) 0.27630(15) 0.0722(9) Uani 1 1 d . . . . .
H78 H -0.004289 0.651164 0.244629 0.087 Uiso 1 1 calc R U . . .
C68 C 0.2194(3) 0.8529(2) 0.43224(15) 0.0718(9) Uani 1 1 d . . . . .
H68 H 0.170304 0.885827 0.430299 0.086 Uiso 1 1 calc R U . . .
C86 C 0.5555(3) 0.8814(2) 0.14227(16) 0.0717(9) Uani 1 1 d . . . . .
H86 H 0.609312 0.915884 0.122662 0.086 Uiso 1 1 calc R U . . .
C23 C 0.4521(3) 0.9456(3) 0.32436(17) 0.0757(10) Uani 1 1 d . . . . .
H23 H 0.391137 0.938416 0.301304 0.091 Uiso 1 1 calc R U . . .
C72 C 0.0426(3) 0.3800(3) 0.49790(18) 0.0831(12) Uani 1 1 d . . . . .
H72 H 0.000284 0.335475 0.519854 0.100 Uiso 1 1 calc R U . . .
C45 C -0.0448(2) 0.1572(2) 0.41485(15) 0.0667(8) Uani 1 1 d . . . . .
H45 H -0.024704 0.125666 0.445537 0.080 Uiso 1 1 calc R U . . .
C91 C 0.7994(3) 0.6808(3) 0.16348(18) 0.0821(10) Uani 1 1 d . . . . .
H91 H 0.853396 0.654051 0.165277 0.099 Uiso 1 1 calc R U . . .
C76 C -0.0635(3) 0.5196(3) 0.35032(17) 0.0775(10) Uani 1 1 d . . . . .
H76 H -0.119610 0.487165 0.368896 0.093 Uiso 1 1 calc R U . . .
C71 C 0.1444(3) 0.4113(3) 0.51173(16) 0.0760(10) Uani 1 1 d . . . . .
H71 H 0.173305 0.390081 0.544006 0.091 Uiso 1 1 calc R U . . .
B3 B 0.6565(2) 0.3355(2) 0.40512(14) 0.0542(7) Uani 1 1 d D . . . .
C92 C 0.7155(3) 0.6404(3) 0.1900(2) 0.0920(13) Uani 1 1 d . . . . .
H92 H 0.709873 0.581388 0.207457 0.110 Uiso 1 1 calc R U . . .
B1 B 0.1928(3) 0.0928(2) 0.48102(15) 0.0611(8) Uani 1 1 d . . . . .
C89 C 0.7244(4) 0.7991(3) 0.1351(2) 0.1003(15) Uani 1 1 d . . . . .
H89 H 0.724442 0.852868 0.113615 0.120 Uiso 1 1 calc R U . . .
C90 C 0.8020(4) 0.7598(3) 0.1349(3) 0.1088(17) Uani 1 1 d . . . . .
H90 H 0.857144 0.788267 0.114762 0.131 Uiso 1 1 calc R U . . .
C93 C 0.3607(4) 0.0430(4) 0.0243(2) 0.1128(16) Uani 1 1 d . . . . .
H93A H 0.309743 -0.003004 -0.001948 0.169 Uiso 1 1 calc R U . . .
H93B H 0.343004 0.030858 0.061876 0.169 Uiso 1 1 calc R U . . .
H93C H 0.426712 0.034653 0.021427 0.169 Uiso 1 1 calc R U . . .
B4 B 0.6396(3) 0.1634(3) 0.0984(2) 0.0760(11) Uani 1 1 d D . . . .
N28A N 0.0062(7) 0.8029(6) 0.3407(6) 0.199(4) Uani 0.78 1 d D U P C 1
C100 C -0.0220(6) 0.8660(6) 0.3473(5) 0.147(3) Uani 0.78 1 d D U P C 1
C99A C -0.0509(5) 0.9490(5) 0.3559(4) 0.128(2) Uani 0.78 1 d D U P C 1
H99A H -0.098824 0.953832 0.324761 0.192 Uiso 0.78 1 calc R U P C 1
H99B H 0.008653 1.006774 0.358949 0.192 Uiso 0.78 1 calc R U P C 1
H99C H -0.082889 0.944408 0.390016 0.192 Uiso 0.78 1 calc R U P C 1
N27B N 0.7908(10) 0.9956(12) 0.2566(5) 0.185(5) Uani 0.7 1 d D U P D 1
C98B C 0.7292(8) 1.0305(7) 0.2501(4) 0.131(3) Uani 0.7 1 d D U P D 1
C97B C 0.6491(7) 1.0727(6) 0.2445(4) 0.137(3) Uani 0.7 1 d D U P D 1
H97A H 0.638497 1.089983 0.206235 0.205 Uiso 0.7 1 calc R U P D 1
H97B H 0.666983 1.131184 0.269153 0.205 Uiso 0.7 1 calc R U P D 1
H97C H 0.587105 1.025891 0.254123 0.205 Uiso 0.7 1 calc R U P D 1
N27A N 0.9145(16) 0.8429(15) 0.2708(10) 0.156(7) Uani 0.3 1 d D U P E 2
C98A C 0.8717(17) 0.8980(16) 0.2722(9) 0.127(6) Uani 0.3 1 d D U P E 2
C97A C 0.824(3) 0.973(2) 0.2737(15) 0.154(10) Uani 0.3 1 d D U P E 2
H97D H 0.844018 1.017115 0.244032 0.231 Uiso 0.3 1 calc R U P E 2
H97E H 0.844348 1.010329 0.309394 0.231 Uiso 0.3 1 calc R U P E 2
H97F H 0.750281 0.943725 0.268800 0.231 Uiso 0.3 1 calc R U P E 2
F13B F 0.6913(10) 0.1283(11) 0.1521(7) 0.125(5) Uani 0.2 1 d D U P B 2
F11B F 0.6693(16) 0.3364(17) 0.3526(5) 0.062(4) Uani 0.1 1 d D U P A 2
F10B F 0.5589(9) 0.2644(9) 0.4080(8) 0.057(4) Uani 0.1 1 d D U P A 2
F12B F 0.6449(16) 0.4189(10) 0.4134(8) 0.061(4) Uani 0.1 1 d D U P A 2
F15B F 0.5672(17) 0.1810(17) 0.1239(13) 0.081(6) Uani 0.2 1 d D U P B 2
F16B F 0.7158(16) 0.2364(15) 0.0854(8) 0.086(7) Uani 0.2 1 d D U P B 2
F14B F 0.6162(17) 0.0898(13) 0.0699(8) 0.139(7) Uani 0.2 1 d D U P B 2
F5A F 0.1664(3) 0.8965(3) 0.14994(18) 0.1006(13) Uani 0.8 1 d D . P F 1
F6A F 0.0491(7) 0.8872(6) 0.0804(3) 0.152(3) Uani 0.8 1 d D . P F 1
F8A F 0.0691(3) 0.7514(3) 0.1110(2) 0.1064(15) Uani 0.8 1 d D . P F 1
F7A F 0.1856(3) 0.8452(3) 0.06584(18) 0.1223(14) Uani 0.8 1 d D . P F 1
B2A B 0.1169(5) 0.8464(4) 0.1010(4) 0.0671(16) Uani 0.8 1 d D . P F 1
C99B C -0.009(2) 0.771(2) 0.3985(15) 0.135(8) Uani 0.22 1 d D U P G 2
H99D H -0.058387 0.745462 0.366106 0.202 Uiso 0.22 1 calc R U P G 2
H99E H -0.016921 0.722185 0.426043 0.202 Uiso 0.22 1 calc R U P G 2
H99F H 0.059246 0.788064 0.387489 0.202 Uiso 0.22 1 calc R U P G 2
C1A C -0.021(4) 0.838(3) 0.4167(18) 0.205(11) Uani 0.22 1 d D U P G 2
N28B N -0.026(4) 0.884(3) 0.4687(17) 0.264(14) Uani 0.22 1 d D U P G 2
F7B F 0.0656(12) 0.8194(12) 0.1653(6) 0.120(5) Uani 0.2 1 d D U P H 2
F5B F 0.0370(14) 0.8885(12) 0.0824(7) 0.058(4) Uani 0.2 1 d D U P H 2
B2B B 0.0936(17) 0.8432(14) 0.1149(9) 0.067(9) Uani 0.2 1 d D U P H 2
F6B F 0.1865(12) 0.9100(15) 0.1170(9) 0.144(8) Uani 0.2 1 d D U P H 2
F8B F 0.0966(19) 0.7625(14) 0.0860(10) 0.146(9) Uani 0.2 1 d D U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0000 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0089 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2722 0.6595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0022 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe0A N7 79.94(9) . . ?
N8 Fe0A N1 98.52(9) . . ?
N8 Fe0A N3 101.18(9) . . ?
N8 Fe0A N9 79.86(9) . . ?
N7 Fe0A N9 159.79(8) . . ?
N1 Fe0A N7 94.50(9) . . ?
N1 Fe0A N9 87.78(9) . . ?
N2 Fe0A N8 174.09(8) . . ?
N2 Fe0A N7 94.28(9) . . ?
N2 Fe0A N1 80.59(9) . . ?
N2 Fe0A N3 79.73(9) . . ?
N2 Fe0A N9 105.89(9) . . ?
N3 Fe0A N7 88.07(9) . . ?
N3 Fe0A N1 160.29(9) . . ?
N3 Fe0A N9 96.53(9) . . ?
N18 Fe0B N16 160.29(10) . . ?
N17 Fe0B N16 80.41(10) . . ?
N17 Fe0B N18 79.90(11) . . ?
N17 Fe0B N19 98.43(10) . . ?
N17 Fe0B N21 100.91(10) . . ?
N19 Fe0B N16 87.08(9) . . ?
N19 Fe0B N18 94.91(9) . . ?
N21 Fe0B N16 96.43(9) . . ?
N21 Fe0B N18 88.17(9) . . ?
N21 Fe0B N19 160.66(10) . . ?
N20 Fe0B N16 105.19(10) . . ?
N20 Fe0B N18 94.48(11) . . ?
N20 Fe0B N17 174.29(10) . . ?
N20 Fe0B N19 80.94(11) . . ?
N20 Fe0B N21 79.78(10) . . ?
N14 Fe0C N15 77.20(9) . . ?
N14 Fe0C N10 120.94(8) . . ?
N14 Fe0C N12 88.15(8) . . ?
N14 Fe0C N13 72.71(9) . . ?
N15 Fe0C N10 101.82(8) . . ?
N15 Fe0C N12 91.54(9) . . ?
N15 Fe0C N13 149.77(8) . . ?
N11 Fe0C N14 150.92(9) . . ?
N11 Fe0C N15 124.00(8) . . ?
N11 Fe0C N10 77.25(8) . . ?
N11 Fe0C N12 72.91(8) . . ?
N11 Fe0C N13 85.27(9) . . ?
N10 Fe0C N12 149.88(8) . . ?
N10 Fe0C N13 91.27(9) . . ?
N12 Fe0C N13 90.35(10) . . ?
C29 N8 Fe0A 120.03(17) . . ?
C29 N8 C33 119.9(2) . . ?
C33 N8 Fe0A 120.02(17) . . ?
C28 N7 Fe0A 114.53(16) . . ?
C24 N7 Fe0A 127.73(17) . . ?
C24 N7 C28 117.6(2) . . ?
C5 N1 Fe0A 114.57(18) . . ?
C1 N1 Fe0A 127.23(18) . . ?
C1 N1 C5 118.0(2) . . ?
C6 N2 Fe0A 118.85(18) . . ?
C6 N2 C10 121.0(2) . . ?
C10 N2 Fe0A 119.15(17) . . ?
C56 N14 Fe0C 116.67(17) . . ?
C56 N14 C52 120.4(2) . . ?
C52 N14 Fe0C 121.20(19) . . ?
N3 N4 H4 124.4 . . ?
N3 N4 C13 111.2(2) . . ?
C13 N4 H4 124.4 . . ?
N16 N15 Fe0C 140.15(16) . . ?
N16 N15 C57 106.8(2) . . ?
C57 N15 Fe0C 112.67(17) . . ?
N4 N3 Fe0A 138.84(16) . . ?
N4 N3 C11 105.9(2) . . ?
C11 N3 Fe0A 114.90(17) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.4(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.54(18) . . ?
C37 N11 Fe0C 117.02(17) . . ?
C37 N11 C41 120.6(2) . . ?
C14 N5 C18 118.1(2) . . ?
N15 N16 Fe0B 137.74(16) . . ?
N15 N16 C59 107.9(2) . . ?
C59 N16 Fe0B 112.40(18) . . ?
N9 N10 Fe0C 139.70(16) . . ?
N9 N10 C36 106.9(2) . . ?
C36 N10 Fe0C 112.22(16) . . ?
C69 N18 Fe0B 127.3(2) . . ?
C69 N18 C65 118.3(3) . . ?
C65 N18 Fe0B 114.2(2) . . ?
N10 N9 Fe0A 138.15(15) . . ?
N10 N9 C34 107.79(19) . . ?
C34 N9 Fe0A 112.24(16) . . ?
C60 N17 Fe0B 119.53(19) . . ?
C64 N17 Fe0B 120.1(2) . . ?
C64 N17 C60 120.3(3) . . ?
C74 N19 Fe0B 114.2(2) . . ?
C70 N19 Fe0B 126.8(2) . . ?
C70 N19 C74 118.7(3) . . ?
N22 N21 Fe0B 138.43(17) . . ?
N22 N21 C80 106.0(2) . . ?
C80 N21 Fe0B 115.16(19) . . ?
C83 N23 C87 119.0(2) . . ?
C79 N20 Fe0B 118.7(2) . . ?
C75 N20 Fe0B 118.5(2) . . ?
C75 N20 C79 121.9(3) . . ?
C42 N12 Fe0C 115.10(18) . . ?
C46 N12 Fe0C 126.83(19) . . ?
C46 N12 C42 118.0(2) . . ?
C51 N13 Fe0C 114.9(2) . . ?
C47 N13 Fe0C 127.30(19) . . ?
C47 N13 C51 117.3(3) . . ?
N3 C11 C10 114.1(2) . . ?
N3 C11 C12 110.3(2) . . ?
C12 C11 C10 135.6(2) . . ?
N2 C6 C5 111.9(2) . . ?
N2 C6 C7 120.6(3) . . ?
C7 C6 C5 127.3(3) . . ?
N2 C10 C11 111.0(2) . . ?
N2 C10 C9 121.1(2) . . ?
C9 C10 C11 127.8(3) . . ?
N8 C29 C28 111.4(2) . . ?
N8 C29 C30 121.2(2) . . ?
C30 C29 C28 127.4(2) . . ?
C19 N6 C23 118.2(3) . . ?
N5 C18 C19 116.9(2) . . ?
N5 C18 C17 121.9(2) . . ?
C17 C18 C19 121.3(2) . . ?
N7 C28 C29 113.7(2) . . ?
N7 C28 C27 122.4(2) . . ?
C27 C28 C29 123.9(2) . . ?
N9 C34 C33 115.7(2) . . ?
N9 C34 C35 110.8(2) . . ?
C35 C34 C33 133.5(2) . . ?
N7 C24 H24 118.8 . . ?
N7 C24 C25 122.5(2) . . ?
C25 C24 H24 118.8 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 117.5(2) . . ?
N23 C83 C84 123.6(3) . . ?
C84 C83 C82 118.9(3) . . ?
N8 C33 C34 110.8(2) . . ?
N8 C33 C32 121.3(2) . . ?
C32 C33 C34 127.9(2) . . ?
N15 C57 C56 118.0(2) . . ?
N15 C57 C58 111.2(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 116.3(2) . . ?
N6 C19 C20 121.8(3) . . ?
C20 C19 C18 121.9(2) . . ?
N5 C14 C13 117.0(2) . . ?
N5 C14 C15 123.1(3) . . ?
C15 C14 C13 119.9(2) . . ?
N14 C56 C57 113.9(2) . . ?
N14 C56 C55 121.7(3) . . ?
C55 C56 C57 124.4(3) . . ?
C11 C12 H12 127.5 . . ?
C13 C12 C11 105.0(2) . . ?
C13 C12 H12 127.5 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.4(2) . . ?
C31 C32 H32 120.8 . . ?
N4 C13 C14 121.0(2) . . ?
N4 C13 C12 107.7(2) . . ?
C12 C13 C14 131.3(2) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 H27 120.6 . . ?
N26 C96 C95 179.2(4) . . ?
N11 C41 C42 114.0(2) . . ?
N11 C41 C40 120.4(3) . . ?
C40 C41 C42 125.6(3) . . ?
N13 C51 C52 115.0(3) . . ?
N13 C51 C50 121.8(3) . . ?
C50 C51 C52 123.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 128.2 . . ?
C36 C35 C34 103.5(2) . . ?
C36 C35 H35 128.2 . . ?
N23 C87 C88 117.1(2) . . ?
N23 C87 C86 120.5(3) . . ?
C86 C87 C88 122.3(3) . . ?
N16 C59 C58 110.2(2) . . ?
N16 C59 C60 115.4(2) . . ?
C58 C59 C60 134.4(3) . . ?
C57 C58 C59 103.9(2) . . ?
C57 C58 H58 128.1 . . ?
C59 C58 H58 128.1 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
N1 C5 C6 113.5(2) . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 C6 124.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
N10 C36 C35 111.0(2) . . ?
N10 C36 C37 118.1(2) . . ?
C35 C36 C37 130.9(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
N14 C52 C51 114.3(2) . . ?
N14 C52 C53 120.9(3) . . ?
C53 C52 C51 124.8(3) . . ?
N11 C37 C36 113.6(2) . . ?
N11 C37 C38 121.5(2) . . ?
C38 C37 C36 124.9(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
N17 C60 C59 110.9(2) . . ?
N17 C60 C61 120.6(3) . . ?
C61 C60 C59 128.5(3) . . ?
N21 C80 C79 113.8(3) . . ?
N21 C80 C81 109.6(3) . . ?
C81 C80 C79 136.6(3) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.6(3) . . ?
C62 C61 H61 120.7 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 H15 120.9 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.0 . . ?
C54 C55 C56 118.1(3) . . ?
C54 C55 H55 121.0 . . ?
N12 C42 C41 115.4(2) . . ?
N12 C42 C43 121.6(3) . . ?
C43 C42 C41 123.0(2) . . ?
C92 N24 C88 119.7(3) . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C53 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
N17 C64 C63 121.2(3) . . ?
N17 C64 C65 111.3(3) . . ?
C63 C64 C65 127.4(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43 120.3 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 H38 121.1 . . ?
N20 C79 C80 111.4(2) . . ?
N20 C79 C78 120.6(3) . . ?
C78 C79 C80 127.9(3) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 C64 118.9(3) . . ?
C62 C63 H63 120.6 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N18 C69 H69 119.1 . . ?
N18 C69 C68 121.8(3) . . ?
C68 C69 H69 119.1 . . ?
C80 C81 H81 127.3 . . ?
C82 C81 C80 105.4(2) . . ?
C82 C81 H81 127.3 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.9 . . ?
N22 C82 C83 120.0(2) . . ?
N22 C82 C81 107.5(2) . . ?
C81 C82 C83 132.5(3) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.4(3) . . ?
C54 C53 H53 120.8 . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.5 . . ?
N24 C88 C87 117.5(3) . . ?
N24 C88 C89 119.3(3) . . ?
C89 C88 C87 123.0(3) . . ?
N18 C65 C64 114.0(2) . . ?
N18 C65 C66 121.4(3) . . ?
C66 C65 C64 124.6(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17 120.4 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 H40 120.5 . . ?
N19 C74 C75 113.1(3) . . ?
N19 C74 C73 120.9(4) . . ?
C73 C74 C75 126.0(3) . . ?
N19 C70 H70 119.1 . . ?
N19 C70 C71 121.7(3) . . ?
C71 C70 H70 119.1 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.5(3) . . ?
C49 C50 H50 120.2 . . ?
N20 C75 C74 112.5(3) . . ?
N20 C75 C76 119.3(4) . . ?
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 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C83 C84 H84 121.6 . . ?
C85 C84 C83 116.7(3) . . ?
C85 C84 H84 121.6 . . ?
C50 C49 H49 120.4 . . ?
C48 C49 C50 119.2(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 120.0 . . ?
C67 C66 C65 120.0(4) . . ?
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 117.9 . . ?
N13 C47 C48 124.2(3) . . ?
C48 C47 H47 117.9 . . ?
C49 C48 C47 117.9(3) . . ?
C49 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
N12 C46 H46 118.2 . . ?
N12 C46 C45 123.7(3) . . ?
C45 C46 H46 118.2 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.9(3) . . ?
C86 C85 H85 120.1 . . ?
C66 C67 H67 120.6 . . ?
C66 C67 C68 118.7(3) . . ?
C68 C67 H67 120.6 . . ?
N25 C94 C93 179.4(5) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 C74 119.5(4) . . ?
C72 C73 H73 120.3 . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.5(3) . . ?
C79 C78 H78 121.1 . . ?
C77 C78 C79 117.8(4) . . ?
C77 C78 H78 121.1 . . ?
C69 C68 H68 120.2 . . ?
C67 C68 C69 119.6(3) . . ?
C67 C68 H68 120.2 . . ?
C87 C86 H86 119.9 . . ?
C85 C86 C87 120.2(3) . . ?
C85 C86 H86 119.9 . . ?
N6 C23 C22 123.5(3) . . ?
N6 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.4(3) . . ?
C71 C72 H72 120.3 . . ?
C44 C45 C46 117.9(3) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C92 C91 H91 121.3 . . ?
C90 C91 H91 121.3 . . ?
C90 C91 C92 117.5(4) . . ?
C75 C76 H76 120.6 . . ?
C77 C76 C75 118.8(3) . . ?
C77 C76 H76 120.6 . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.8(4) . . ?
C72 C71 H71 120.1 . . ?
F9 B3 F11A 111.5(3) . . ?
F9 B3 F12A 107.9(3) . . ?
F9 B3 F10B 103.3(7) . . ?
F11A B3 F12A 102.9(3) . . ?
F10A B3 F9 111.2(3) . . ?
F10A B3 F11A 116.3(3) . . ?
F10A B3 F12A 106.3(3) . . ?
F11B B3 F9 117.1(7) . . ?
F11B B3 F10B 105.3(13) . . ?
F12B B3 F9 122.2(8) . . ?
F12B B3 F11B 101.4(13) . . ?
F12B B3 F10B 106.2(12) . . ?
N24 C92 C91 123.2(4) . . ?
N24 C92 H92 118.4 . . ?
C91 C92 H92 118.4 . . ?
F2 B1 F4 109.1(3) . . ?
F2 B1 F1 109.3(3) . . ?
F4 B1 F1 106.8(3) . . ?
F3 B1 F2 110.6(3) . . ?
F3 B1 F4 111.8(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 120.2 . . ?
C89 C90 H90 120.2 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
F15A B4 F13A 111.5(6) . . ?
F15A B4 F14A 114.4(5) . . ?
F15A B4 F16A 107.1(6) . . ?
F13A B4 F16A 105.9(5) . . ?
F14A B4 F13A 111.8(5) . . ?
F14A B4 F16A 105.6(4) . . ?
F15B B4 F13B 94.7(14) . . ?
F16B B4 F13B 100.9(11) . . ?
F16B B4 F15B 120.1(14) . . ?
F14B B4 F13B 98.9(12) . . ?
F14B B4 F15B 116.5(15) . . ?
F14B B4 F16B 117.4(13) . . ?
N28A C100 C99A 176.4(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 177.1(13) . . ?
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(6) . . ?
F6A B2A F8A 109.5(7) . . ?
F6A B2A F7A 112.8(7) . . ?
F8A B2A F5A 109.5(7) . . ?
F7A B2A F5A 109.3(6) . . ?
F7A B2A F8A 106.7(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 141(5) . . ?
F7B B2B F5B 117.2(16) . . ?
F7B B2B F6B 113.0(19) . . ?
F7B B2B F8B 109.8(18) . . ?
F6B B2B F5B 100.5(17) . . ?
F6B B2B F8B 107.2(18) . . ?
F8B B2B F5B 108.6(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 1.909(2) . ?
Fe0A N7 2.001(2) . ?
Fe0A N1 1.979(2) . ?
Fe0A N2 1.907(2) . ?
Fe0A N3 1.973(2) . ?
Fe0A N9 2.024(2) . ?
Fe0B N16 2.005(2) . ?
Fe0B N18 2.004(2) . ?
Fe0B N17 1.905(2) . ?
Fe0B N19 1.980(2) . ?
Fe0B N21 1.977(2) . ?
Fe0B N20 1.896(2) . ?
Fe0C N14 2.120(2) . ?
Fe0C N15 2.145(2) . ?
Fe0C N11 2.114(2) . ?
Fe0C N10 2.149(2) . ?
Fe0C N12 2.267(2) . ?
Fe0C N13 2.296(3) . ?
F2 B1 1.379(4) . ?
F4 B1 1.384(4) . ?
F9 B3 1.362(4) . ?
F1 B1 1.400(5) . ?
N8 C29 1.350(3) . ?
N8 C33 1.350(3) . ?
F3 B1 1.360(4) . ?
N7 C28 1.369(3) . ?
N7 C24 1.351(3) . ?
F11A B3 1.368(4) . ?
F15A B4 1.332(8) . ?
N1 C5 1.366(3) . ?
N1 C1 1.337(3) . ?
N2 C6 1.346(3) . ?
N2 C10 1.353(3) . ?
N14 C56 1.336(4) . ?
N14 C52 1.349(4) . ?
N4 H4 0.8800 . ?
N4 N3 1.335(3) . ?
N4 C13 1.355(3) . ?
N15 N16 1.353(3) . ?
N15 C57 1.372(3) . ?
F13A B4 1.355(7) . ?
N3 C11 1.359(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.337(3) . ?
N22 C82 1.357(3) . ?
N11 C41 1.347(3) . ?
N11 C37 1.340(3) . ?
N5 C18 1.351(4) . ?
N5 C14 1.342(3) . ?
N16 C59 1.369(3) . ?
F14A B4 1.335(5) . ?
N10 N9 1.355(3) . ?
N10 C36 1.376(3) . ?
N18 C69 1.345(4) . ?
N18 C65 1.366(4) . ?
N9 C34 1.362(3) . ?
F10A B3 1.334(4) . ?
N17 C60 1.355(4) . ?
N17 C64 1.347(4) . ?
N19 C74 1.368(4) . ?
N19 C70 1.341(4) . ?
N21 C80 1.345(3) . ?
F12A B3 1.401(4) . ?
N23 C83 1.323(4) . ?
N23 C87 1.357(4) . ?
N20 C79 1.359(4) . ?
N20 C75 1.344(4) . ?
N12 C42 1.348(3) . ?
N12 C46 1.332(4) . ?
N13 C51 1.356(4) . ?
N13 C47 1.335(4) . ?
N26 C96 1.131(4) . ?
C11 C10 1.447(4) . ?
C11 C12 1.391(4) . ?
C6 C5 1.461(4) . ?
C6 C7 1.397(4) . ?
C10 C9 1.393(3) . ?
C29 C28 1.469(4) . ?
C29 C30 1.379(4) . ?
N6 C19 1.339(4) . ?
N6 C23 1.340(4) . ?
C18 C19 1.496(4) . ?
C18 C17 1.390(4) . ?
C28 C27 1.389(4) . ?
C34 C33 1.448(4) . ?
C34 C35 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.388(4) . ?
C83 C82 1.479(4) . ?
C83 C84 1.407(4) . ?
C33 C32 1.392(3) . ?
C57 C56 1.462(4) . ?
C57 C58 1.373(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C19 C20 1.389(4) . ?
C14 C13 1.469(4) . ?
C14 C15 1.392(4) . ?
C56 C55 1.399(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.378(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.380(4) . ?
C96 C95 1.453(5) . ?
C41 C42 1.475(4) . ?
C41 C40 1.398(4) . ?
C51 C52 1.476(4) . ?
C51 C50 1.387(4) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.377(4) . ?
C87 C88 1.491(4) . ?
C87 C86 1.380(4) . ?
C59 C58 1.385(4) . ?
C59 C60 1.447(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.383(4) . ?
C5 C4 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(4) . ?
C36 C37 1.456(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(4) . ?
C52 C53 1.396(4) . ?
C37 C38 1.404(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C60 C61 1.391(4) . ?
F16A B4 1.442(6) . ?
C80 C79 1.446(4) . ?
C80 C81 1.413(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.376(5) . ?
C42 C43 1.394(4) . ?
N24 C88 1.329(4) . ?
N24 C92 1.328(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.387(5) . ?
C64 C63 1.382(4) . ?
C64 C65 1.465(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(4) . ?
C79 C78 1.388(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.377(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.394(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.359(4) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.378(5) . ?
C88 C89 1.385(5) . ?
N25 C94 1.133(5) . ?
C65 C66 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(4) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.380(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.377(4) . ?
C74 C75 1.455(5) . ?
C74 C73 1.390(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.388(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.381(5) . ?
C75 C76 1.405(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.379(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.377(5) . ?
C22 H22A 0.9500 . ?
C22 C23 1.382(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.370(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.386(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.393(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.379(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(6) . ?
C94 C93 1.448(7) . ?
C73 H73 0.9500 . ?
C73 C72 1.376(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(6) . ?
C77 C76 1.378(6) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.362(6) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.378(6) . ?
C91 C90 1.348(6) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.313(12) . ?
B3 F10B 1.449(12) . ?
B3 F12B 1.284(11) . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.376(6) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.603(14) . ?
B4 F15B 1.33(2) . ?
B4 F16B 1.324(15) . ?
B4 F14B 1.197(17) . ?
N28A C100 1.119(7) . ?
C100 C99A 1.403(7) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.129(8) . ?
C98B C97B 1.433(8) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.141(8) . ?
C98A C97A 1.453(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5A B2A 1.385(8) . ?
F6A B2A 1.331(8) . ?
F8A B2A 1.375(7) . ?
F7A B2A 1.359(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 1.352(18) . ?
F5B B2B 1.38(2) . ?
B2B F6B 1.36(2) . ?
B2B F8B 1.367(16) . ?
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 179.1(2) . . . . ?
Fe0A N8 C33 C34 0.4(3) . . . . ?
Fe0A N8 C33 C32 -179.3(2) . . . . ?
Fe0A N7 C28 C29 -6.8(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 173.9(2) . . . . ?
Fe0A N1 C1 C2 -174.4(2) . . . . ?
Fe0A N2 C6 C5 -7.2(3) . . . . ?
Fe0A N2 C6 C7 168.8(2) . . . . ?
Fe0A N2 C10 C11 8.9(3) . . . . ?
Fe0A N2 C10 C9 -167.70(19) . . . . ?
Fe0A N3 C11 C10 -6.3(3) . . . . ?
Fe0A N3 C11 C12 172.66(16) . . . . ?
Fe0A N9 C34 C33 -12.8(3) . . . . ?
Fe0A N9 C34 C35 165.72(17) . . . . ?
Fe0B N16 C59 C58 165.18(17) . . . . ?
Fe0B N16 C59 C60 -13.1(3) . . . . ?
Fe0B N18 C69 C68 -174.7(2) . . . . ?
Fe0B N18 C65 C64 -6.3(3) . . . . ?
Fe0B N18 C65 C66 174.7(2) . . . . ?
Fe0B N17 C60 C59 -0.1(3) . . . . ?
Fe0B N17 C60 C61 -179.7(2) . . . . ?
Fe0B N17 C64 C63 -179.8(2) . . . . ?
Fe0B N17 C64 C65 2.8(3) . . . . ?
Fe0B N19 C74 C75 -7.9(3) . . . . ?
Fe0B N19 C74 C73 171.7(2) . . . . ?
Fe0B N19 C70 C71 -170.7(2) . . . . ?
Fe0B N21 C80 C79 -7.0(3) . . . . ?
Fe0B N21 C80 C81 173.12(17) . . . . ?
Fe0B N20 C79 C80 9.2(3) . . . . ?
Fe0B N20 C79 C78 -168.0(2) . . . . ?
Fe0B N20 C75 C74 -7.3(3) . . . . ?
Fe0B N20 C75 C76 169.0(2) . . . . ?
Fe0C N14 C56 C57 -14.1(3) . . . . ?
Fe0C N14 C56 C55 162.7(2) . . . . ?
Fe0C N14 C52 C51 15.9(3) . . . . ?
Fe0C N14 C52 C53 -163.3(2) . . . . ?
Fe0C N15 N16 Fe0B 28.0(4) . . . . ?
Fe0C N15 N16 C59 -169.93(19) . . . . ?
Fe0C N15 C57 C56 -6.0(3) . . . . ?
Fe0C N15 C57 C58 173.35(16) . . . . ?
Fe0C N11 C41 C42 16.3(3) . . . . ?
Fe0C N11 C41 C40 -164.2(2) . . . . ?
Fe0C N11 C37 C36 -13.2(3) . . . . ?
Fe0C N11 C37 C38 164.1(2) . . . . ?
Fe0C N10 N9 Fe0A 33.2(4) . . . . ?
Fe0C N10 N9 C34 -164.2(2) . . . . ?
Fe0C N10 C36 C35 169.52(17) . . . . ?
Fe0C N10 C36 C37 -10.5(3) . . . . ?
Fe0C N12 C42 C41 -2.7(3) . . . . ?
Fe0C N12 C42 C43 179.2(2) . . . . ?
Fe0C N12 C46 C45 179.4(3) . . . . ?
Fe0C N13 C51 C52 6.5(3) . . . . ?
Fe0C N13 C51 C50 -172.1(2) . . . . ?
Fe0C N13 C47 C48 170.3(3) . . . . ?
N8 C29 C28 N7 3.4(3) . . . . ?
N8 C29 C28 C27 -176.9(3) . . . . ?
N8 C29 C30 C31 0.2(4) . . . . ?
N8 C33 C32 C31 0.2(4) . . . . ?
N7 C28 C27 C26 1.1(4) . . . . ?
N7 C24 C25 C26 0.0(4) . . . . ?
N1 C5 C4 C3 1.0(4) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
N2 C6 C5 N1 9.1(3) . . . . ?
N2 C6 C5 C4 -172.0(2) . . . . ?
N2 C6 C7 C8 -1.3(4) . . . . ?
N2 C10 C9 C8 -0.8(4) . . . . ?
N14 C56 C55 C54 1.6(4) . . . . ?
N14 C52 C53 C54 1.0(4) . . . . ?
N4 N3 C11 C10 179.49(19) . . . . ?
N4 N3 C11 C12 -1.5(3) . . . . ?
N15 N16 C59 C58 -1.9(3) . . . . ?
N15 N16 C59 C60 179.8(2) . . . . ?
N15 C57 C56 N14 13.3(3) . . . . ?
N15 C57 C56 C55 -163.4(2) . . . . ?
N15 C57 C58 C59 -0.4(3) . . . . ?
N3 N4 C13 C14 179.5(2) . . . . ?
N3 N4 C13 C12 -0.6(3) . . . . ?
N3 C11 C10 N2 -1.3(3) . . . . ?
N3 C11 C10 C9 175.1(2) . . . . ?
N3 C11 C12 C13 1.2(3) . . . . ?
N22 N21 C80 C79 178.7(2) . . . . ?
N22 N21 C80 C81 -1.2(3) . . . . ?
N11 C41 C42 N12 -8.1(4) . . . . ?
N11 C41 C42 C43 170.0(3) . . . . ?
N11 C41 C40 C39 0.9(5) . . . . ?
N11 C37 C38 C39 0.4(4) . . . . ?
N5 C18 C19 N6 -10.6(4) . . . . ?
N5 C18 C19 C20 169.3(3) . . . . ?
N5 C18 C17 C16 -1.0(4) . . . . ?
N5 C14 C13 N4 30.8(3) . . . . ?
N5 C14 C13 C12 -149.2(3) . . . . ?
N5 C14 C15 C16 -2.1(4) . . . . ?
N16 Fe0B N20 C79 -104.2(2) . . . . ?
N16 Fe0B N20 C75 86.9(2) . . . . ?
N16 N15 C57 C56 179.9(2) . . . . ?
N16 N15 C57 C58 -0.8(3) . . . . ?
N16 C59 C58 C57 1.4(3) . . . . ?
N16 C59 C60 N17 8.9(3) . . . . ?
N16 C59 C60 C61 -171.5(3) . . . . ?
N10 N9 C34 C33 179.7(2) . . . . ?
N10 N9 C34 C35 -1.8(3) . . . . ?
N10 C36 C37 N11 15.9(3) . . . . ?
N10 C36 C37 C38 -161.4(3) . . . . ?
N18 Fe0B N20 C79 77.0(2) . . . . ?
N18 Fe0B N20 C75 -91.8(2) . . . . ?
N18 C69 C68 C67 0.8(5) . . . . ?
N18 C65 C66 C67 0.6(5) . . . . ?
N9 N10 C36 C35 -0.5(3) . . . . ?
N9 N10 C36 C37 179.5(2) . . . . ?
N9 C34 C33 N8 8.5(3) . . . . ?
N9 C34 C33 C32 -171.9(2) . . . . ?
N9 C34 C35 C36 1.4(3) . . . . ?
N17 C60 C61 C62 -0.6(4) . . . . ?
N17 C64 C63 C62 -0.3(4) . . . . ?
N17 C64 C65 N18 2.5(3) . . . . ?
N17 C64 C65 C66 -178.5(3) . . . . ?
N19 Fe0B N20 C79 171.3(2) . . . . ?
N19 Fe0B N20 C75 2.4(2) . . . . ?
N19 C74 C75 N20 9.7(3) . . . . ?
N19 C74 C75 C76 -166.1(3) . . . . ?
N19 C74 C73 C72 0.2(4) . . . . ?
N19 C70 C71 C72 -0.7(5) . . . . ?
N21 Fe0B N20 C79 -10.28(19) . . . . ?
N21 Fe0B N20 C75 -179.2(2) . . . . ?
N21 N22 C82 C83 -179.3(2) . . . . ?
N21 N22 C82 C81 0.3(3) . . . . ?
N21 C80 C79 N20 -1.1(3) . . . . ?
N21 C80 C79 C78 176.0(3) . . . . ?
N21 C80 C81 C82 1.4(3) . . . . ?
N23 C83 C82 N22 32.3(4) . . . . ?
N23 C83 C82 C81 -147.1(3) . . . . ?
N23 C83 C84 C85 -1.8(5) . . . . ?
N23 C87 C88 N24 0.6(5) . . . . ?
N23 C87 C88 C89 174.5(4) . . . . ?
N23 C87 C86 C85 -0.6(5) . . . . ?
N20 C79 C78 C77 -0.9(5) . . . . ?
N20 C75 C76 C77 -0.9(5) . . . . ?
N12 C42 C43 C44 2.1(5) . . . . ?
N12 C46 C45 C44 0.2(6) . . . . ?
N13 C51 C52 N14 -14.1(4) . . . . ?
N13 C51 C52 C53 165.1(3) . . . . ?
N13 C51 C50 C49 1.0(5) . . . . ?
N13 C47 C48 C49 0.4(6) . . . . ?
C11 C10 C9 C8 -176.8(2) . . . . ?
C11 C12 C13 N4 -0.4(3) . . . . ?
C11 C12 C13 C14 179.6(2) . . . . ?
C6 N2 C10 C11 177.2(2) . . . . ?
C6 N2 C10 C9 0.6(4) . . . . ?
C6 C5 C4 C3 -177.8(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C10 N2 C6 C5 -175.5(2) . . . . ?
C10 N2 C6 C7 0.5(4) . . . . ?
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 -1.3(4) . . . . ?
C29 C28 C27 C26 -178.6(3) . . . . ?
C29 C30 C31 C32 -1.3(4) . . . . ?
N6 C19 C20 C21 -2.3(5) . . . . ?
C18 N5 C14 C13 -177.6(2) . . . . ?
C18 N5 C14 C15 1.8(4) . . . . ?
C18 C19 C20 C21 177.9(3) . . . . ?
C18 C17 C16 C15 0.7(5) . . . . ?
C28 N7 C24 C25 1.8(4) . . . . ?
C28 C29 C30 C31 176.9(3) . . . . ?
C28 C27 C26 C25 0.9(4) . . . . ?
C34 C33 C32 C31 -179.4(3) . . . . ?
C34 C35 C36 N10 -0.6(3) . . . . ?
C34 C35 C36 C37 179.4(3) . . . . ?
C24 N7 C28 C29 177.3(2) . . . . ?
C24 N7 C28 C27 -2.4(4) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C83 N23 C87 C88 179.5(2) . . . . ?
C83 N23 C87 C86 -1.6(4) . . . . ?
C83 C84 C85 C86 -0.5(5) . . . . ?
C33 N8 C29 C28 -176.1(2) . . . . ?
C33 N8 C29 C30 1.1(4) . . . . ?
C33 C34 C35 C36 179.6(3) . . . . ?
C33 C32 C31 C30 1.1(4) . . . . ?
C57 N15 N16 Fe0B -160.49(19) . . . . ?
C57 N15 N16 C59 1.6(3) . . . . ?
C57 C56 C55 C54 178.0(3) . . . . ?
C30 C29 C28 N7 -173.6(3) . . . . ?
C30 C29 C28 C27 6.1(4) . . . . ?
C19 N6 C23 C22 1.6(6) . . . . ?
C19 C18 C17 C16 179.2(3) . . . . ?
C19 C20 C21 C22 2.2(5) . . . . ?
C14 N5 C18 C19 179.6(2) . . . . ?
C14 N5 C18 C17 -0.2(4) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C56 N14 C52 C51 -179.7(2) . . . . ?
C56 N14 C52 C53 1.0(4) . . . . ?
C56 C57 C58 C59 178.8(3) . . . . ?
C56 C55 C54 C53 0.5(4) . . . . ?
C12 C11 C10 N2 -179.9(3) . . . . ?
C12 C11 C10 C9 -3.6(5) . . . . ?
C13 N4 N3 Fe0A -170.66(18) . . . . ?
C13 N4 N3 C11 1.3(3) . . . . ?
C13 C14 C15 C16 177.3(3) . . . . ?
C41 N11 C37 C36 -177.9(2) . . . . ?
C41 N11 C37 C38 -0.6(4) . . . . ?
C41 C42 C43 C44 -175.9(3) . . . . ?
C41 C40 C39 C38 -1.1(5) . . . . ?
C51 N13 C47 C48 -1.3(5) . . . . ?
C51 C52 C53 C54 -178.2(3) . . . . ?
C51 C50 C49 C48 -2.0(6) . . . . ?
C35 C34 C33 N8 -169.6(3) . . . . ?
C35 C34 C33 C32 10.0(5) . . . . ?
C35 C36 C37 N11 -164.2(3) . . . . ?
C35 C36 C37 C38 18.6(5) . . . . ?
C87 N23 C83 C82 -176.3(2) . . . . ?
C87 N23 C83 C84 2.9(4) . . . . ?
C87 C88 C89 C90 179.9(4) . . . . ?
C59 C60 C61 C62 179.8(3) . . . . ?
C58 C57 C56 N14 -165.8(3) . . . . ?
C58 C57 C56 C55 17.5(4) . . . . ?
C58 C59 C60 N17 -168.9(3) . . . . ?
C58 C59 C60 C61 10.7(5) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C5 N1 C1 C2 0.8(4) . . . . ?
C5 C6 C7 C8 174.0(3) . . . . ?
C5 C4 C3 C2 1.0(5) . . . . ?
C21 C22 C23 N6 -1.6(6) . . . . ?
C1 N1 C5 C6 177.0(2) . . . . ?
C1 N1 C5 C4 -1.9(4) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
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(3) . . . . ?
C7 C6 C5 C4 12.3(4) . . . . ?
C52 N14 C56 C57 -179.1(2) . . . . ?
C52 N14 C56 C55 -2.3(4) . . . . ?
C52 C51 C50 C49 -177.4(3) . . . . ?
C37 N11 C41 C42 -179.5(2) . . . . ?
C37 N11 C41 C40 -0.1(4) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C60 N17 C64 C63 1.7(4) . . . . ?
C60 N17 C64 C65 -175.7(2) . . . . ?
C60 C59 C58 C57 179.2(3) . . . . ?
C60 C61 C62 C63 2.0(4) . . . . ?
C80 C79 C78 C77 -177.6(3) . . . . ?
C80 C81 C82 N22 -1.0(3) . . . . ?
C80 C81 C82 C83 178.5(3) . . . . ?
C15 C14 C13 N4 -148.6(3) . . . . ?
C15 C14 C13 C12 31.4(4) . . . . ?
C55 C54 C53 C52 -1.7(5) . . . . ?
C42 N12 C46 C45 1.5(5) . . . . ?
C42 C41 C40 C39 -179.7(3) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
N24 C88 C89 C90 -6.3(7) . . . . ?
C64 N17 C60 C59 178.4(2) . . . . ?
C64 N17 C60 C61 -1.2(4) . . . . ?
C64 C63 C62 C61 -1.5(4) . . . . ?
C64 C65 C66 C67 -178.4(3) . . . . ?
C43 C44 C45 C46 -0.7(5) . . . . ?
C79 N20 C75 C74 -175.8(2) . . . . ?
C79 N20 C75 C76 0.5(4) . . . . ?
C79 C80 C81 C82 -178.5(3) . . . . ?
C63 C64 C65 N18 -174.7(3) . . . . ?
C63 C64 C65 C66 4.3(5) . . . . ?
C69 N18 C65 C64 178.1(2) . . . . ?
C69 N18 C65 C66 -1.0(4) . . . . ?
C81 C80 C79 N20 178.8(3) . . . . ?
C81 C80 C79 C78 -4.2(5) . . . . ?
C82 N22 N21 Fe0B -171.7(2) . . . . ?
C82 N22 N21 C80 0.6(3) . . . . ?
C82 C83 C84 C85 177.4(3) . . . . ?
C88 C87 C86 C85 178.2(3) . . . . ?
C88 N24 C92 C91 2.3(8) . . . . ?
C88 C89 C90 C91 3.0(9) . . . . ?
C65 N18 C69 C68 0.3(4) . . . . ?
C65 C64 C63 C62 176.6(3) . . . . ?
C65 C66 C67 C68 0.6(5) . . . . ?
C17 C18 C19 N6 169.2(3) . . . . ?
C17 C18 C19 C20 -10.9(4) . . . . ?
C40 C41 C42 N12 172.5(3) . . . . ?
C40 C41 C42 C43 -9.4(5) . . . . ?
C74 N19 C70 C71 2.7(4) . . . . ?
C74 C75 C76 C77 174.7(3) . . . . ?
C74 C73 C72 C71 1.9(5) . . . . ?
C70 N19 C74 C75 177.8(2) . . . . ?
C70 N19 C74 C73 -2.5(4) . . . . ?
C50 C51 C52 N14 164.4(3) . . . . ?
C50 C51 C52 C53 -16.3(5) . . . . ?
C50 C49 C48 C47 1.3(6) . . . . ?
C75 N20 C79 C80 177.7(2) . . . . ?
C75 N20 C79 C78 0.5(4) . . . . ?
C75 C74 C73 C72 179.8(3) . . . . ?
C84 C83 C82 N22 -146.9(3) . . . . ?
C84 C83 C82 C81 33.7(5) . . . . ?
C84 C85 C86 C87 1.7(6) . . . . ?
C66 C67 C68 C69 -1.2(5) . . . . ?
C47 N13 C51 C52 179.2(3) . . . . ?
C47 N13 C51 C50 0.6(4) . . . . ?
C46 N12 C42 C41 175.5(3) . . . . ?
C46 N12 C42 C43 -2.6(5) . . . . ?
C73 C74 C75 N20 -169.9(3) . . . . ?
C73 C74 C75 C76 14.2(5) . . . . ?
C73 C72 C71 C70 -1.7(5) . . . . ?
C78 C77 C76 C75 0.5(6) . . . . ?
C86 C87 C88 N24 -178.3(4) . . . . ?
C86 C87 C88 C89 -4.3(5) . . . . ?
C23 N6 C19 C18 -179.7(3) . . . . ?
C23 N6 C19 C20 0.4(5) . . . . ?
C76 C77 C78 C79 0.4(5) . . . . ?
C92 N24 C88 C87 177.8(4) . . . . ?
C92 N24 C88 C89 3.7(7) . . . . ?
C92 C91 C90 C89 2.7(8) . . . . ?
C90 C91 C92 N24 -5.6(8) . . . . ?
