#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713862.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_7713862
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                91.14(3)
_cell_angle_beta                 95.93(3)
_cell_angle_gamma                108.11(3)
_cell_formula_units_Z            2
_cell_length_a                   14.060(3)
_cell_length_b                   14.520(3)
_cell_length_c                   24.460(5)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    160
_cell_measurement_theta_max      22.666
_cell_measurement_theta_min      1.289
_cell_volume                     4713.6(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      160
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.904
_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            64301
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.666
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.538
_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         1.830
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0059(5)
_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   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         17149
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0555
_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)+(0.1085P)²+2.3156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16012
_reflns_number_total             17149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_160k
_cod_original_cell_volume        4713.6(18)
_cod_database_code               7713862
_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 0.33396(3) 0.42354(2) 0.14945(2) 0.04540(11) Uani 1 1 d . . . . .
Fe0B Fe 0.24364(3) 0.57864(3) 0.37532(2) 0.05115(12) Uani 1 1 d . . . . .
Fe0C Fe 0.09661(3) 0.30467(3) 0.26637(2) 0.04965(12) Uani 1 1 d . . . . .
F2 F 0.13792(17) 0.05119(15) 0.43170(8) 0.0816(5) Uani 1 1 d . . . . .
F4 F 0.17332(17) 0.02653(16) 0.52097(9) 0.0882(6) Uani 1 1 d . . . . .
F9 F 0.7201(2) 0.3039(2) 0.43893(9) 0.0996(8) Uani 1 1 d D . . . .
F1 F 0.29604(18) 0.11392(19) 0.47509(11) 0.1033(7) Uani 1 1 d . . . . .
N8 N 0.33705(16) 0.53824(15) 0.11182(8) 0.0484(4) Uani 1 1 d . . . . .
F3 F 0.1756(3) 0.17604(19) 0.49453(12) 0.1258(11) Uani 1 1 d . . . . .
N7 N 0.45742(16) 0.44130(15) 0.11146(9) 0.0492(4) Uani 1 1 d . . . . .
F11A F 0.6161(3) 0.2741(2) 0.35954(14) 0.1123(10) Uani 0.9 1 d D . P A 1
F15A F 0.5721(7) 0.1739(8) 0.1292(4) 0.172(4) Uani 0.8 1 d D . P B 1
N1 N 0.24432(16) 0.32659(16) 0.09334(9) 0.0517(5) Uani 1 1 d . . . . .
N2 N 0.34120(16) 0.30775(15) 0.18241(9) 0.0493(4) Uani 1 1 d . . . . .
N14 N 0.16410(17) 0.19360(16) 0.27777(10) 0.0550(5) Uani 1 1 d . . . . .
N4 N 0.47255(16) 0.56604(15) 0.24264(9) 0.0491(4) Uani 1 1 d . . . . .
H4 H 0.464825 0.620969 0.231809 0.059 Uiso 1 1 calc R U . . .
N15 N 0.22208(16) 0.36995(15) 0.32753(9) 0.0492(4) Uani 1 1 d . . . . .
F13A F 0.7267(5) 0.2385(4) 0.1048(3) 0.136(2) Uani 0.8 1 d D . P B 1
N3 N 0.42330(16) 0.47886(15) 0.21761(8) 0.0477(4) Uani 1 1 d . . . . .
N22 N 0.35381(17) 0.68849(15) 0.28056(9) 0.0519(5) Uani 1 1 d . . . . .
H22 H 0.415823 0.690172 0.291902 0.062 Uiso 1 1 calc R U . . .
N11 N -0.03227(16) 0.35087(16) 0.25371(9) 0.0527(5) Uani 1 1 d . . . . .
N5 N 0.56155(17) 0.71927(16) 0.32448(9) 0.0526(5) Uani 1 1 d . . . . .
N16 N 0.27263(16) 0.45720(16) 0.35358(9) 0.0501(5) Uani 1 1 d . . . . .
F14A F 0.6544(3) 0.0783(2) 0.0999(2) 0.1164(13) Uani 0.8 1 d D . P B 1
N10 N 0.13037(16) 0.40083(15) 0.20049(9) 0.0486(4) Uani 1 1 d . . . . .
N18 N 0.2617(2) 0.70906(17) 0.41135(10) 0.0602(6) Uani 1 1 d . . . . .
N9 N 0.20930(16) 0.44705(15) 0.17295(8) 0.0481(4) Uani 1 1 d . . . . .
F10A F 0.5935(3) 0.3649(4) 0.43239(14) 0.1403(15) Uani 0.9 1 d D . P A 1
N17 N 0.37589(18) 0.60580(17) 0.41281(9) 0.0562(5) Uani 1 1 d . . . . .
N19 N 0.16723(19) 0.50440(17) 0.43243(10) 0.0610(6) Uani 1 1 d . . . . .
N21 N 0.27321(17) 0.64334(16) 0.30600(9) 0.0531(5) Uani 1 1 d . . . . .
F12A F 0.7134(2) 0.4187(3) 0.38092(16) 0.1259(11) Uani 0.9 1 d D . P A 1
N23 N 0.48310(19) 0.75159(17) 0.19749(10) 0.0584(5) Uani 1 1 d . . . . .
N20 N 0.11126(18) 0.56235(18) 0.34223(11) 0.0605(6) Uani 1 1 d . . . . .
N12 N -0.00318(18) 0.23957(18) 0.33197(11) 0.0611(6) Uani 1 1 d . . . . .
N13 N 0.00751(19) 0.17735(17) 0.20550(11) 0.0625(6) Uani 1 1 d . . . . .
N26 N -0.1195(2) 0.5088(3) 0.04038(14) 0.0849(8) Uani 1 1 d . . . . .
C11 C 0.4547(2) 0.41400(18) 0.24776(10) 0.0500(5) Uani 1 1 d . . . . .
C6 C 0.2926(2) 0.22189(19) 0.15527(11) 0.0546(6) Uani 1 1 d . . . . .
C10 C 0.4085(2) 0.31448(19) 0.22718(11) 0.0508(5) Uani 1 1 d . . . . .
C29 C 0.4146(2) 0.58020(19) 0.08296(11) 0.0524(5) Uani 1 1 d . . . . .
N6 N 0.4926(2) 0.8743(2) 0.32306(13) 0.0777(8) Uani 1 1 d . . . . .
C18 C 0.6196(2) 0.8009(2) 0.35365(12) 0.0563(6) Uani 1 1 d . . . . .
C28 C 0.4863(2) 0.52527(19) 0.08426(11) 0.0518(5) Uani 1 1 d . . . . .
C34 C 0.1843(2) 0.51753(18) 0.14449(10) 0.0506(5) Uani 1 1 d . . . . .
C24 C 0.5172(2) 0.3843(2) 0.11277(11) 0.0540(6) Uani 1 1 d . . . . .
H24 H 0.497538 0.325244 0.130950 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4302(2) 0.2326(2) 0.24634(12) 0.0586(6) Uani 1 1 d . . . . .
H9 H 0.478071 0.237347 0.277524 0.070 Uiso 1 1 calc R U . . .
C83 C 0.4059(2) 0.7838(2) 0.20098(11) 0.0576(6) Uani 1 1 d . . . . .
C33 C 0.2603(2) 0.57528(18) 0.11255(10) 0.0508(5) Uani 1 1 d . . . . .
C57 C 0.2767(2) 0.3088(2) 0.34194(11) 0.0534(6) Uani 1 1 d . . . . .
C30 C 0.4177(2) 0.6618(2) 0.05449(12) 0.0590(6) Uani 1 1 d . . . . .
H30 H 0.472183 0.690555 0.033931 0.071 Uiso 1 1 calc R U . . .
C19 C 0.5767(2) 0.8829(2) 0.35656(12) 0.0569(6) Uani 1 1 d . . . . .
C14 C 0.5984(2) 0.6450(2) 0.32058(11) 0.0545(6) Uani 1 1 d . . . . .
C56 C 0.2378(2) 0.2086(2) 0.31927(12) 0.0552(6) Uani 1 1 d . . . . .
C12 C 0.5261(2) 0.4617(2) 0.29092(11) 0.0534(6) Uani 1 1 d . . . . .
H12 H 0.561040 0.433642 0.317646 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2601(2) 0.6580(2) 0.08505(12) 0.0584(6) Uani 1 1 d . . . . .
H32 H 0.206105 0.684054 0.086061 0.070 Uiso 1 1 calc R U . . .
C13 C 0.5357(2) 0.5587(2) 0.28671(10) 0.0519(5) Uani 1 1 d . . . . .
C27 C 0.5754(2) 0.5535(2) 0.06001(12) 0.0622(7) Uani 1 1 d . . . . .
H27 H 0.594192 0.612566 0.041772 0.075 Uiso 1 1 calc R U . . .
C96 C -0.1041(2) 0.4372(3) 0.03874(14) 0.0703(8) Uani 1 1 d . . . . .
C41 C -0.1141(2) 0.3087(2) 0.27917(12) 0.0572(6) Uani 1 1 d . . . . .
C51 C 0.0408(2) 0.0993(2) 0.20815(14) 0.0656(7) Uani 1 1 d . . . . .
C31 C 0.3399(3) 0.7014(2) 0.05636(12) 0.0632(7) Uani 1 1 d . . . . .
H31 H 0.341850 0.758590 0.037731 0.076 Uiso 1 1 calc R U . . .
C35 C 0.0872(2) 0.51603(19) 0.15162(11) 0.0531(6) Uani 1 1 d . . . . .
H35 H 0.050817 0.556115 0.135891 0.064 Uiso 1 1 calc R U . . .
C87 C 0.5586(3) 0.8014(2) 0.16889(13) 0.0661(7) Uani 1 1 d . . . . .
C59 C 0.3585(2) 0.4496(2) 0.38247(11) 0.0541(6) Uani 1 1 d . . . . .
C58 C 0.3621(2) 0.3558(2) 0.37634(12) 0.0573(6) Uani 1 1 d . . . . .
H58 H 0.412192 0.329974 0.392308 0.069 Uiso 1 1 calc R U . . .
C20 C 0.6216(2) 0.9639(2) 0.39242(13) 0.0652(7) Uani 1 1 d . . . . .
H20 H 0.679867 0.967963 0.416956 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2297(2) 0.2324(2) 0.10594(12) 0.0566(6) Uani 1 1 d . . . . .
C21 C 0.5799(2) 1.0383(2) 0.39173(14) 0.0681(7) Uani 1 1 d . . . . .
H21 H 0.610846 1.095210 0.414969 0.082 Uiso 1 1 calc R U . . .
C1 C 0.1937(2) 0.3439(2) 0.04749(12) 0.0586(6) Uani 1 1 d . . . . .
H1 H 0.204336 0.409296 0.038175 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0562(2) 0.4426(2) 0.18692(11) 0.0525(6) Uani 1 1 d . . . . .
C7 C 0.3101(2) 0.1370(2) 0.17299(13) 0.0629(7) Uani 1 1 d . . . . .
H7 H 0.275050 0.076010 0.154258 0.075 Uiso 1 1 calc R U . . .
C52 C 0.1199(2) 0.1044(2) 0.25335(13) 0.0602(7) Uani 1 1 d . . . . .
C37 C -0.0380(2) 0.4054(2) 0.21097(11) 0.0544(6) Uani 1 1 d . . . . .
C25 C 0.6060(2) 0.4084(2) 0.08867(13) 0.0620(7) Uani 1 1 d . . . . .
H25 H 0.645926 0.366222 0.089906 0.074 Uiso 1 1 calc R U . . .
C60 C 0.4224(2) 0.5369(2) 0.41285(11) 0.0575(6) Uani 1 1 d . . . . .
F16A F 0.5950(4) 0.1682(5) 0.04367(19) 0.165(2) Uani 0.8 1 d D . P B 1
C80 C 0.1934(2) 0.6567(2) 0.27558(12) 0.0596(6) Uani 1 1 d . . . . .
C61 C 0.5186(2) 0.5549(3) 0.44005(13) 0.0677(8) Uani 1 1 d . . . . .
H61 H 0.551141 0.506494 0.440139 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6921(2) 0.6475(2) 0.34649(13) 0.0635(7) Uani 1 1 d . . . . .
H15 H 0.715095 0.592809 0.343929 0.076 Uiso 1 1 calc R U . . .
C8 C 0.3798(3) 0.1440(2) 0.21850(13) 0.0660(7) Uani 1 1 d . . . . .
H8 H 0.393184 0.087147 0.230832 0.079 Uiso 1 1 calc R U . . .
C55 C 0.2697(3) 0.1327(2) 0.34015(13) 0.0652(7) Uani 1 1 d . . . . .
H55 H 0.321231 0.143973 0.370165 0.078 Uiso 1 1 calc R U . . .
C42 C -0.0952(2) 0.2514(2) 0.32602(13) 0.0583(6) Uani 1 1 d . . . . .
N24 N 0.6421(3) 0.6829(3) 0.19290(18) 0.1122(14) Uani 1 1 d . . . . .
C54 C 0.2238(3) 0.0411(2) 0.31563(15) 0.0745(9) Uani 1 1 d . . . . .
H54 H 0.243238 -0.012058 0.329189 0.089 Uiso 1 1 calc R U . . .
C64 C 0.4216(2) 0.6929(2) 0.44017(12) 0.0625(7) Uani 1 1 d . . . . .
C43 C -0.1652(2) 0.2145(2) 0.36282(13) 0.0618(7) Uani 1 1 d . . . . .
H43 H -0.230292 0.221895 0.357179 0.074 Uiso 1 1 calc R U . . .
C2 C 0.1263(2) 0.2702(2) 0.01293(14) 0.0683(7) Uani 1 1 d . . . . .
H2 H 0.092427 0.284867 -0.019785 0.082 Uiso 1 1 calc R U . . .
C38 C -0.1292(2) 0.4199(2) 0.19065(13) 0.0658(7) Uani 1 1 d . . . . .
H38 H -0.132869 0.458457 0.160054 0.079 Uiso 1 1 calc R U . . .
C79 C 0.0982(2) 0.6107(2) 0.29659(13) 0.0656(7) Uani 1 1 d . . . . .
C63 C 0.5177(3) 0.7142(3) 0.46771(13) 0.0725(8) Uani 1 1 d . . . . .
H63 H 0.549529 0.775620 0.486683 0.087 Uiso 1 1 calc R U . . .
C26 C 0.6358(2) 0.4951(2) 0.06272(13) 0.0669(7) Uani 1 1 d . . . . .
H26 H 0.697496 0.513952 0.046940 0.080 Uiso 1 1 calc R U . . .
C69 C 0.1948(3) 0.7582(2) 0.40880(14) 0.0685(8) Uani 1 1 d . . . . .
H69 H 0.129100 0.728064 0.390427 0.082 Uiso 1 1 calc R U . . .
C81 C 0.2261(2) 0.7134(2) 0.23093(12) 0.0623(7) Uani 1 1 d . . . . .
H81 H 0.185856 0.734816 0.203613 0.075 Uiso 1 1 calc R U . . .
C62 C 0.5664(3) 0.6454(3) 0.46725(13) 0.0737(9) Uani 1 1 d . . . . .
H62 H 0.632770 0.659550 0.485491 0.088 Uiso 1 1 calc R U . . .
C82 C 0.3276(2) 0.7311(2) 0.23526(12) 0.0573(6) Uani 1 1 d . . . . .
C53 C 0.1495(3) 0.0256(2) 0.27139(15) 0.0706(8) Uani 1 1 d . . . . .
H53 H 0.119316 -0.037150 0.253744 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1615(2) 0.1555(2) 0.07343(14) 0.0682(7) Uani 1 1 d . . . . .
H4A H 0.151291 0.090411 0.083224 0.082 Uiso 1 1 calc R U . . .
C88 C 0.6455(3) 0.7625(2) 0.16648(14) 0.0699(8) Uani 1 1 d . . . . .
N25 N 0.3685(3) 0.2178(4) 0.0042(2) 0.1241(16) Uani 1 1 d . . . . .
C65 C 0.3558(3) 0.7533(2) 0.43817(12) 0.0645(7) Uani 1 1 d . . . . .
C17 C 0.7143(2) 0.8090(2) 0.37927(14) 0.0659(7) Uani 1 1 d . . . . .
H17 H 0.754311 0.867580 0.399033 0.079 Uiso 1 1 calc R U . . .
C3 C 0.1092(3) 0.1753(3) 0.02695(15) 0.0741(8) Uani 1 1 d . . . . .
H3 H 0.061550 0.123963 0.004570 0.089 Uiso 1 1 calc R U . . .
C44 C -0.1395(2) 0.1675(2) 0.40724(14) 0.0673(7) Uani 1 1 d . . . . .
H44 H -0.186185 0.142756 0.432960 0.081 Uiso 1 1 calc R U . . .
C40 C -0.2066(2) 0.3212(3) 0.26102(15) 0.0705(8) Uani 1 1 d . . . . .
H40 H -0.264382 0.291966 0.279116 0.085 Uiso 1 1 calc R U . . .
C74 C 0.0652(2) 0.4754(2) 0.41969(14) 0.0682(8) Uani 1 1 d . . . . .
C70 C 0.2054(3) 0.4737(2) 0.47829(13) 0.0691(8) Uani 1 1 d . . . . .
H70 H 0.276255 0.495436 0.488207 0.083 Uiso 1 1 calc R U . . .
C50 C 0.0021(3) 0.0206(2) 0.16970(17) 0.0771(9) Uani 1 1 d . . . . .
H50 H 0.025222 -0.034241 0.172588 0.092 Uiso 1 1 calc R U . . .
C75 C 0.0332(2) 0.5162(3) 0.37015(15) 0.0722(9) Uani 1 1 d . . . . .
C16 C 0.7503(2) 0.7307(2) 0.37575(15) 0.0701(8) Uani 1 1 d . . . . .
H16 H 0.814916 0.734738 0.393529 0.084 Uiso 1 1 calc R U . . .
C39 C -0.2128(2) 0.3766(3) 0.21643(15) 0.0739(8) Uani 1 1 d . . . . .
H39 H -0.275583 0.384798 0.203427 0.089 Uiso 1 1 calc R U . . .
C84 C 0.3947(3) 0.8655(2) 0.17453(15) 0.0739(8) Uani 1 1 d . . . . .
H84 H 0.337168 0.885852 0.176964 0.089 Uiso 1 1 calc R U . . .
C49 C -0.0701(3) 0.0233(3) 0.12741(18) 0.0841(10) Uani 1 1 d . . . . .
H49 H -0.095625 -0.029047 0.100437 0.101 Uiso 1 1 calc R U . . .
C22 C 0.4940(3) 1.0299(2) 0.35752(16) 0.0754(9) Uani 1 1 d . . . . .
H22A H 0.464272 1.080432 0.356346 0.090 Uiso 1 1 calc R U . . .
C66 C 0.3831(3) 0.8473(3) 0.46156(15) 0.0809(10) Uani 1 1 d . . . . .
H66 H 0.449083 0.876816 0.479748 0.097 Uiso 1 1 calc R U . . .
C95 C -0.0834(3) 0.3453(3) 0.03786(19) 0.0915(11) Uani 1 1 d . . . . .
H95A H -0.062487 0.333516 0.002081 0.137 Uiso 1 1 calc R U . . .
H95B H -0.144404 0.292874 0.043812 0.137 Uiso 1 1 calc R U . . .
H95C H -0.029429 0.347491 0.067084 0.137 Uiso 1 1 calc R U . . .
C47 C -0.0633(3) 0.1767(2) 0.16499(16) 0.0732(8) Uani 1 1 d . . . . .
H47 H -0.087418 0.230961 0.163463 0.088 Uiso 1 1 calc R U . . .
C48 C -0.1048(3) 0.1019(3) 0.12456(18) 0.0826(10) Uani 1 1 d . . . . .
H48 H -0.154964 0.105082 0.096180 0.099 Uiso 1 1 calc R U . . .
C46 C 0.0202(2) 0.1939(3) 0.37529(15) 0.0732(9) Uani 1 1 d . . . . .
H46 H 0.085304 0.186467 0.380043 0.088 Uiso 1 1 calc R U . . .
C85 C 0.4712(3) 0.9144(3) 0.14493(17) 0.0864(11) Uani 1 1 d . . . . .
H85 H 0.466963 0.969780 0.126058 0.104 Uiso 1 1 calc R U . . .
C67 C 0.3149(4) 0.8971(3) 0.45834(16) 0.0890(12) Uani 1 1 d . . . . .
H67 H 0.333044 0.961635 0.473748 0.107 Uiso 1 1 calc R U . . .
C94 C 0.3649(3) 0.1398(4) 0.0127(2) 0.0981(12) Uani 1 1 d . . . . .
C73 C 0.0019(3) 0.4132(3) 0.45223(18) 0.0845(11) Uani 1 1 d . . . . .
H73 H -0.069082 0.393861 0.442902 0.101 Uiso 1 1 calc R U . . .
C77 C -0.0767(3) 0.5681(4) 0.30475(19) 0.0959(13) Uani 1 1 d . . . . .
H77 H -0.142029 0.570533 0.292058 0.115 Uiso 1 1 calc R U . . .
C78 C 0.0037(3) 0.6149(3) 0.27681(16) 0.0838(10) Uani 1 1 d . . . . .
H78 H -0.005544 0.648911 0.244955 0.101 Uiso 1 1 calc R U . . .
C68 C 0.2189(3) 0.8519(2) 0.43223(15) 0.0804(10) Uani 1 1 d . . . . .
H68 H 0.169740 0.884553 0.430323 0.096 Uiso 1 1 calc R U . . .
C86 C 0.5546(3) 0.8831(3) 0.14251(17) 0.0840(10) Uani 1 1 d . . . . .
H86 H 0.608233 0.917808 0.122854 0.101 Uiso 1 1 calc R U . . .
C23 C 0.4519(3) 0.9458(3) 0.32488(18) 0.0894(12) Uani 1 1 d . . . . .
H23 H 0.390487 0.938254 0.302356 0.107 Uiso 1 1 calc R U . . .
C72 C 0.0426(4) 0.3795(3) 0.49824(19) 0.0934(13) Uani 1 1 d . . . . .
H72 H 0.000303 0.334927 0.520191 0.112 Uiso 1 1 calc R U . . .
C45 C -0.0452(3) 0.1564(3) 0.41414(16) 0.0743(9) Uani 1 1 d . . . . .
H45 H -0.025459 0.124144 0.444549 0.089 Uiso 1 1 calc R U . . .
C91 C 0.7984(3) 0.6835(4) 0.1635(2) 0.1002(13) Uani 1 1 d . . . . .
H91 H 0.852780 0.657520 0.165654 0.120 Uiso 1 1 calc R U . . .
C76 C -0.0639(3) 0.5178(3) 0.35082(18) 0.0872(12) Uani 1 1 d . . . . .
H76 H -0.120026 0.484731 0.369217 0.105 Uiso 1 1 calc R U . . .
C71 C 0.1442(3) 0.4109(3) 0.51188(17) 0.0853(11) Uani 1 1 d . . . . .
H71 H 0.173234 0.389988 0.544180 0.102 Uiso 1 1 calc R U . . .
B3 B 0.6559(3) 0.3357(3) 0.40485(14) 0.0625(8) Uani 1 1 d D . . . .
C92 C 0.7161(4) 0.6439(4) 0.1902(2) 0.1151(17) Uani 1 1 d . . . . .
H92 H 0.710938 0.585133 0.207890 0.138 Uiso 1 1 calc R U . . .
B1 B 0.1941(3) 0.0932(3) 0.48069(17) 0.0708(9) Uani 1 1 d . . . . .
C89 C 0.7221(4) 0.7994(3) 0.1340(2) 0.1170(18) Uani 1 1 d . . . . .
H89 H 0.721127 0.851753 0.111439 0.140 Uiso 1 1 calc R U . . .
C90 C 0.7995(4) 0.7604(4) 0.1343(3) 0.126(2) Uani 1 1 d . . . . .
H90 H 0.854006 0.788284 0.113612 0.151 Uiso 1 1 calc R U . . .
C93 C 0.3592(5) 0.0412(4) 0.0236(3) 0.137(2) Uani 1 1 d . . . . .
H93A H 0.299432 -0.003441 0.002051 0.205 Uiso 1 1 calc R U . . .
H93B H 0.354637 0.031349 0.062908 0.205 Uiso 1 1 calc R U . . .
H93C H 0.419690 0.028481 0.013310 0.205 Uiso 1 1 calc R U . . .
B4 B 0.6399(4) 0.1642(3) 0.0986(2) 0.0858(12) Uani 1 1 d D . . . .
N28A N 0.0045(8) 0.8014(7) 0.3386(6) 0.217(4) Uani 0.78 1 d D U P C 1
C100 C -0.0231(7) 0.8647(6) 0.3463(6) 0.164(3) Uani 0.78 1 d D U P C 1
C99A C -0.0508(6) 0.9485(6) 0.3560(5) 0.153(3) Uani 0.78 1 d D U P C 1
H99A H -0.099873 0.953756 0.325735 0.230 Uiso 0.78 1 calc R U P C 1
H99B H 0.009121 1.005945 0.358370 0.230 Uiso 0.78 1 calc R U P C 1
H99C H -0.080782 0.943887 0.390682 0.230 Uiso 0.78 1 calc R U P C 1
N27B N 0.7914(12) 0.9894(13) 0.2580(6) 0.218(7) Uani 0.7 1 d D U P D 1
C98B C 0.7339(10) 1.0293(8) 0.2514(5) 0.154(4) Uani 0.7 1 d D U P D 1
C97B C 0.6541(9) 1.0719(8) 0.2444(4) 0.166(5) Uani 0.7 1 d D U P D 1
H97A H 0.638041 1.079806 0.205222 0.249 Uiso 0.7 1 calc R U P D 1
H97B H 0.675667 1.135390 0.264470 0.249 Uiso 0.7 1 calc R U P D 1
H97C H 0.594271 1.029403 0.258866 0.249 Uiso 0.7 1 calc R U P D 1
N27A N 0.9163(17) 0.8435(17) 0.2748(11) 0.173(7) Uani 0.3 1 d D U P E 2
C98A C 0.8734(18) 0.8987(17) 0.2746(10) 0.140(7) Uani 0.3 1 d D U P E 2
C97A C 0.831(3) 0.978(2) 0.2787(14) 0.160(10) Uani 0.3 1 d D U P E 2
H97D H 0.844932 1.017708 0.246929 0.240 Uiso 0.3 1 calc R U P E 2
H97E H 0.860735 1.017295 0.312651 0.240 Uiso 0.3 1 calc R U P E 2
H97F H 0.757673 0.950598 0.279109 0.240 Uiso 0.3 1 calc R U P E 2
F13B F 0.6933(11) 0.1300(12) 0.1487(7) 0.137(5) Uani 0.2 1 d D U P B 2
F11B F 0.6718(14) 0.3388(15) 0.3528(5) 0.056(4) Uani 0.1 1 d D U P A 2
F10B F 0.5576(8) 0.2635(9) 0.4090(7) 0.054(3) Uani 0.1 1 d D U P A 2
F12B F 0.6465(14) 0.4200(9) 0.4120(7) 0.057(4) Uani 0.1 1 d D U P A 2
F15B F 0.5742(13) 0.1854(16) 0.1319(7) 0.075(4) Uani 0.2 1 d D U P B 2
F16B F 0.7118(16) 0.2369(15) 0.0838(8) 0.103(7) Uani 0.2 1 d D U P B 2
F14B F 0.6050(17) 0.0976(14) 0.0678(8) 0.149(7) Uani 0.2 1 d D U P B 2
F5A F 0.1665(4) 0.8981(3) 0.1488(2) 0.1278(19) Uani 0.8 1 d D . P F 1
F6A F 0.0453(7) 0.8843(7) 0.0812(3) 0.179(4) Uani 0.8 1 d D . P F 1
F8A F 0.0684(4) 0.7519(4) 0.1122(3) 0.134(2) Uani 0.8 1 d D . P F 1
F7A F 0.1807(4) 0.8433(4) 0.0649(2) 0.1524(18) Uani 0.8 1 d D . P F 1
B2A B 0.1147(6) 0.8466(5) 0.1011(4) 0.0807(19) Uani 0.8 1 d D . P F 1
C99B C -0.010(2) 0.768(2) 0.3951(14) 0.137(8) Uani 0.22 1 d D U P G 2
H99D H -0.066746 0.731763 0.368439 0.206 Uiso 0.22 1 calc R U P G 2
H99E H -0.005641 0.729710 0.427106 0.206 Uiso 0.22 1 calc R U P G 2
H99F H 0.052684 0.782702 0.377909 0.206 Uiso 0.22 1 calc R U P G 2
C1A C -0.021(4) 0.839(3) 0.4087(19) 0.203(11) Uani 0.22 1 d D U P G 2
N28B N -0.039(4) 0.887(3) 0.4569(17) 0.262(13) Uani 0.22 1 d D U P G 2
F7B F 0.0642(11) 0.8184(11) 0.1662(6) 0.113(4) Uani 0.2 1 d D U P H 2
F5B F 0.0340(14) 0.8870(13) 0.0835(7) 0.068(4) Uani 0.2 1 d D U P H 2
B2B B 0.0914(17) 0.8433(14) 0.1160(9) 0.074(9) Uani 0.2 1 d D U P H 2
F6B F 0.1840(12) 0.9103(15) 0.1174(8) 0.141(8) Uani 0.2 1 d D U P H 2
F8B F 0.0957(18) 0.7634(12) 0.0865(10) 0.133(8) 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 80.01(9) . . ?
N8 Fe0A N1 98.50(9) . . ?
N8 Fe0A N3 101.21(9) . . ?
N8 Fe0A N9 79.80(9) . . ?
N7 Fe0A N9 159.80(9) . . ?
N1 Fe0A N7 94.46(9) . . ?
N1 Fe0A N9 87.74(9) . . ?
N2 Fe0A N8 174.05(9) . . ?
N2 Fe0A N7 94.16(9) . . ?
N2 Fe0A N1 80.63(10) . . ?
N2 Fe0A N3 79.68(9) . . ?
N2 Fe0A N9 106.00(9) . . ?
N3 Fe0A N7 88.08(9) . . ?
N3 Fe0A N1 160.27(9) . . ?
N3 Fe0A N9 96.60(9) . . ?
N16 Fe0B N18 160.21(10) . . ?
N17 Fe0B N16 80.29(10) . . ?
N17 Fe0B N18 79.93(11) . . ?
N17 Fe0B N19 98.31(11) . . ?
N17 Fe0B N21 101.08(10) . . ?
N19 Fe0B N16 87.29(9) . . ?
N19 Fe0B N18 94.90(10) . . ?
N21 Fe0B N16 96.27(9) . . ?
N21 Fe0B N18 88.19(10) . . ?
N21 Fe0B N19 160.61(11) . . ?
N20 Fe0B N16 105.30(10) . . ?
N20 Fe0B N18 94.47(11) . . ?
N20 Fe0B N17 174.29(10) . . ?
N20 Fe0B N19 80.95(12) . . ?
N20 Fe0B N21 79.73(11) . . ?
N14 Fe0C N15 77.14(9) . . ?
N14 Fe0C N10 120.94(8) . . ?
N14 Fe0C N12 88.14(9) . . ?
N14 Fe0C N13 72.79(9) . . ?
N15 Fe0C N10 101.85(9) . . ?
N15 Fe0C N12 91.37(9) . . ?
N15 Fe0C N13 149.80(8) . . ?
N11 Fe0C N14 151.05(9) . . ?
N11 Fe0C N15 123.94(8) . . ?
N11 Fe0C N10 77.20(9) . . ?
N11 Fe0C N12 73.03(9) . . ?
N11 Fe0C N13 85.27(9) . . ?
N10 Fe0C N12 149.93(8) . . ?
N10 Fe0C N13 91.32(9) . . ?
N12 Fe0C N13 90.39(10) . . ?
C29 N8 Fe0A 119.80(17) . . ?
C33 N8 Fe0A 120.06(17) . . ?
C33 N8 C29 120.1(2) . . ?
C28 N7 Fe0A 114.40(17) . . ?
C24 N7 Fe0A 127.76(18) . . ?
C24 N7 C28 117.7(2) . . ?
C5 N1 Fe0A 114.45(19) . . ?
C1 N1 Fe0A 127.16(19) . . ?
C1 N1 C5 118.3(2) . . ?
C6 N2 Fe0A 118.83(19) . . ?
C6 N2 C10 121.1(2) . . ?
C10 N2 Fe0A 119.05(17) . . ?
C56 N14 Fe0C 116.66(18) . . ?
C56 N14 C52 120.6(2) . . ?
C52 N14 Fe0C 121.0(2) . . ?
N3 N4 H4 124.4 . . ?
N3 N4 C13 111.2(2) . . ?
C13 N4 H4 124.4 . . ?
N16 N15 Fe0C 140.10(16) . . ?
N16 N15 C57 106.8(2) . . ?
C57 N15 Fe0C 112.72(18) . . ?
N4 N3 Fe0A 138.88(16) . . ?
N4 N3 C11 105.8(2) . . ?
C11 N3 Fe0A 115.02(17) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.4(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.49(18) . . ?
C37 N11 Fe0C 117.02(17) . . ?
C37 N11 C41 120.7(2) . . ?
C14 N5 C18 118.1(2) . . ?
N15 N16 Fe0B 137.75(17) . . ?
N15 N16 C59 107.9(2) . . ?
C59 N16 Fe0B 112.43(18) . . ?
N9 N10 Fe0C 139.79(16) . . ?
N9 N10 C36 106.8(2) . . ?
C36 N10 Fe0C 112.29(17) . . ?
C69 N18 Fe0B 127.3(2) . . ?
C69 N18 C65 118.2(3) . . ?
C65 N18 Fe0B 114.3(2) . . ?
N10 N9 Fe0A 138.14(16) . . ?
N10 N9 C34 107.7(2) . . ?
C34 N9 Fe0A 112.36(17) . . ?
C60 N17 Fe0B 119.7(2) . . ?
C64 N17 Fe0B 119.8(2) . . ?
C64 N17 C60 120.6(3) . . ?
C74 N19 Fe0B 114.4(2) . . ?
C70 N19 Fe0B 126.8(2) . . ?
C70 N19 C74 118.5(3) . . ?
N22 N21 Fe0B 138.54(18) . . ?
N22 N21 C80 105.8(2) . . ?
C80 N21 Fe0B 115.2(2) . . ?
C83 N23 C87 119.0(3) . . ?
C79 N20 Fe0B 119.1(2) . . ?
C75 N20 Fe0B 118.2(2) . . ?
C75 N20 C79 121.8(3) . . ?
C42 N12 Fe0C 115.12(19) . . ?
C46 N12 Fe0C 127.1(2) . . ?
C46 N12 C42 117.8(3) . . ?
C51 N13 Fe0C 114.5(2) . . ?
C47 N13 Fe0C 127.3(2) . . ?
C47 N13 C51 117.7(3) . . ?
N3 C11 C10 113.9(2) . . ?
N3 C11 C12 110.3(2) . . ?
C12 C11 C10 135.7(2) . . ?
N2 C6 C5 111.9(2) . . ?
N2 C6 C7 120.6(3) . . ?
C7 C6 C5 127.4(3) . . ?
N2 C10 C11 111.2(2) . . ?
N2 C10 C9 121.0(3) . . ?
C9 C10 C11 127.7(3) . . ?
N8 C29 C28 111.6(2) . . ?
N8 C29 C30 121.0(3) . . ?
C30 C29 C28 127.3(2) . . ?
C23 N6 C19 118.2(3) . . ?
N5 C18 C19 116.8(2) . . ?
N5 C18 C17 121.9(3) . . ?
C17 C18 C19 121.3(3) . . ?
N7 C28 C29 113.7(2) . . ?
N7 C28 C27 122.0(3) . . ?
C27 C28 C29 124.3(2) . . ?
N9 C34 C33 115.6(2) . . ?
N9 C34 C35 110.8(2) . . ?
C35 C34 C33 133.5(2) . . ?
N7 C24 H24 118.7 . . ?
N7 C24 C25 122.6(3) . . ?
C25 C24 H24 118.7 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 117.7(2) . . ?
N23 C83 C84 123.6(3) . . ?
C84 C83 C82 118.7(3) . . ?
N8 C33 C34 110.9(2) . . ?
N8 C33 C32 121.3(2) . . ?
C32 C33 C34 127.9(2) . . ?
N15 C57 C56 117.8(3) . . ?
C58 C57 N15 111.2(2) . . ?
C58 C57 C56 130.9(2) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.9(3) . . ?
C31 C30 H30 120.6 . . ?
N6 C19 C18 116.6(3) . . ?
N6 C19 C20 121.5(3) . . ?
C20 C19 C18 121.9(3) . . ?
N5 C14 C13 117.1(2) . . ?
N5 C14 C15 122.8(3) . . ?
C15 C14 C13 120.1(2) . . ?
N14 C56 C57 114.0(2) . . ?
N14 C56 C55 121.8(3) . . ?
C55 C56 C57 124.1(3) . . ?
C11 C12 H12 127.4 . . ?
C13 C12 C11 105.2(2) . . ?
C13 C12 H12 127.4 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 H32 120.8 . . ?
N4 C13 C14 121.2(2) . . ?
N4 C13 C12 107.6(2) . . ?
C12 C13 C14 131.3(2) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 H27 120.4 . . ?
N26 C96 C95 178.8(4) . . ?
N11 C41 C42 114.1(2) . . ?
N11 C41 C40 120.4(3) . . ?
C40 C41 C42 125.5(3) . . ?
N13 C51 C52 115.4(3) . . ?
N13 C51 C50 121.4(3) . . ?
C50 C51 C52 123.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 128.2 . . ?
C36 C35 C34 103.6(2) . . ?
C36 C35 H35 128.2 . . ?
N23 C87 C88 117.1(3) . . ?
N23 C87 C86 121.1(3) . . ?
C86 C87 C88 121.8(3) . . ?
N16 C59 C58 110.1(3) . . ?
N16 C59 C60 115.4(2) . . ?
C58 C59 C60 134.4(3) . . ?
C57 C58 C59 104.0(2) . . ?
C57 C58 H58 128.0 . . ?
C59 C58 H58 128.0 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
N1 C5 C6 113.6(2) . . ?
N1 C5 C4 121.7(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 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
N10 C36 C35 111.0(2) . . ?
N10 C36 C37 118.0(2) . . ?
C35 C36 C37 131.0(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(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 113.8(2) . . ?
N11 C37 C38 121.4(3) . . ?
C38 C37 C36 124.7(3) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
N17 C60 C59 110.8(2) . . ?
N17 C60 C61 120.7(3) . . ?
C61 C60 C59 128.5(3) . . ?
N21 C80 C79 113.6(3) . . ?
N21 C80 C81 109.7(3) . . ?
C81 C80 C79 136.7(3) . . ?
C60 C61 H61 120.7 . . ?
C60 C61 C62 118.6(3) . . ?
C62 C61 H61 120.7 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 121.2 . . ?
C54 C55 C56 117.7(3) . . ?
C54 C55 H55 121.2 . . ?
N12 C42 C41 115.2(2) . . ?
N12 C42 C43 121.7(3) . . ?
C43 C42 C41 123.0(3) . . ?
C88 N24 C92 119.2(4) . . ?
C55 C54 H54 119.6 . . ?
C55 C54 C53 120.7(3) . . ?
C53 C54 H54 119.6 . . ?
N17 C64 C63 120.8(3) . . ?
N17 C64 C65 111.6(3) . . ?
C63 C64 C65 127.5(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43 120.3 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.9(3) . . ?
C39 C38 H38 121.1 . . ?
N20 C79 C80 111.1(3) . . ?
N20 C79 C78 120.9(3) . . ?
C78 C79 C80 127.9(3) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 C64 119.1(3) . . ?
C62 C63 H63 120.4 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N18 C69 H69 119.0 . . ?
N18 C69 C68 122.0(4) . . ?
C68 C69 H69 119.0 . . ?
C80 C81 H81 127.3 . . ?
C82 C81 C80 105.4(2) . . ?
C82 C81 H81 127.3 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
N22 C82 C83 119.8(3) . . ?
N22 C82 C81 107.6(3) . . ?
C81 C82 C83 132.6(3) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.5(3) . . ?
C54 C53 H53 120.7 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4A 120.6 . . ?
N24 C88 C87 117.2(3) . . ?
N24 C88 C89 119.1(4) . . ?
C89 C88 C87 123.4(3) . . ?
N18 C65 C64 114.0(3) . . ?
N18 C65 C66 121.5(3) . . ?
C66 C65 C64 124.5(3) . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(3) . . ?
C39 C40 H40 120.5 . . ?
N19 C74 C75 113.2(3) . . ?
N19 C74 C73 121.2(4) . . ?
C73 C74 C75 125.6(3) . . ?
N19 C70 H70 119.1 . . ?
N19 C70 C71 121.8(4) . . ?
C71 C70 H70 119.1 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.4(3) . . ?
C49 C50 H50 120.3 . . ?
N20 C75 C74 112.5(3) . . ?
N20 C75 C76 118.9(4) . . ?
C76 C75 C74 128.5(3) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C83 C84 H84 121.7 . . ?
C85 C84 C83 116.6(3) . . ?
C85 C84 H84 121.7 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.7(3) . . ?
C48 C49 H49 120.1 . . ?
C21 C22 H22A 121.1 . . ?
C21 C22 C23 117.8(3) . . ?
C23 C22 H22A 121.1 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 119.9(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 117.7 . . ?
N13 C47 C48 124.6(3) . . ?
C48 C47 H47 117.7 . . ?
C49 C48 C47 117.3(4) . . ?
C49 C48 H48 121.4 . . ?
C47 C48 H48 121.4 . . ?
N12 C46 H46 118.2 . . ?
N12 C46 C45 123.7(3) . . ?
C45 C46 H46 118.2 . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.3(3) . . ?
C86 C85 H85 119.9 . . ?
C66 C67 H67 120.6 . . ?
C66 C67 C68 118.8(3) . . ?
C68 C67 H67 120.6 . . ?
N25 C94 C93 179.3(6) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 C74 119.4(4) . . ?
C72 C73 H73 120.3 . . ?
C78 C77 H77 119.4 . . ?
C78 C77 C76 121.2(3) . . ?
C76 C77 H77 119.4 . . ?
C79 C78 H78 121.0 . . ?
C77 C78 C79 118.1(4) . . ?
C77 C78 H78 121.0 . . ?
C69 C68 H68 120.2 . . ?
C67 C68 C69 119.5(4) . . ?
C67 C68 H68 120.2 . . ?
C87 C86 C85 119.3(3) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
N6 C23 C22 123.7(3) . . ?
N6 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
C73 C72 H72 120.4 . . ?
C71 C72 C73 119.2(3) . . ?
C71 C72 H72 120.4 . . ?
C44 C45 C46 118.1(3) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C92 C91 H91 121.4 . . ?
C90 C91 H91 121.4 . . ?
C90 C91 C92 117.3(4) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.2(4) . . ?
C77 C76 H76 120.4 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(4) . . ?
C72 C71 H71 120.2 . . ?
F9 B3 F11A 111.9(3) . . ?
F9 B3 F12A 107.7(3) . . ?
F9 B3 F10B 103.2(6) . . ?
F11A B3 F12A 101.2(3) . . ?
F10A B3 F9 111.6(3) . . ?
F10A B3 F11A 117.9(4) . . ?
F10A B3 F12A 105.3(4) . . ?
F11B B3 F9 115.7(7) . . ?
F11B B3 F10B 108.3(12) . . ?
F12B B3 F9 122.1(8) . . ?
F12B B3 F11B 99.3(12) . . ?
F12B B3 F10B 107.7(10) . . ?
N24 C92 C91 123.7(5) . . ?
N24 C92 H92 118.2 . . ?
C91 C92 H92 118.2 . . ?
F2 B1 F4 108.9(3) . . ?
F2 B1 F1 109.2(3) . . ?
F4 B1 F1 106.4(3) . . ?
F3 B1 F2 110.7(3) . . ?
F3 B1 F4 112.1(4) . . ?
F3 B1 F1 109.3(3) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0(4) . . ?
C90 C89 H89 120.0 . . ?
C91 C90 C89 120.2(4) . . ?
C91 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
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 114.4(7) . . ?
F15A B4 F14A 114.5(6) . . ?
F15A B4 F16A 103.3(6) . . ?
F13A B4 F16A 105.4(5) . . ?
F14A B4 F13A 112.8(5) . . ?
F14A B4 F16A 105.1(5) . . ?
F15B B4 F13B 90.2(9) . . ?
F16B B4 F13B 102.3(12) . . ?
F16B B4 F15B 117.4(14) . . ?
F14B B4 F13B 107.1(13) . . ?
F14B B4 F15B 115.8(14) . . ?
F14B B4 F16B 118.0(14) . . ?
N28A C100 C99A 175.9(11) . . ?
C100 C99A H99A 109.5 . . ?
C100 C99A H99B 109.5 . . ?
C100 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
N27B C98B C97B 174.7(16) . . ?
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 172(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 109.9(6) . . ?
F6A B2A F8A 108.6(8) . . ?
F6A B2A F7A 113.3(8) . . ?
F8A B2A F5A 109.6(8) . . ?
F7A B2A F5A 109.6(6) . . ?
F7A B2A F8A 105.6(6) . . ?
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 117.8(16) . . ?
F7B B2B F6B 113.6(19) . . ?
F7B B2B F8B 110.0(17) . . ?
F6B B2B F5B 100.8(17) . . ?
F6B B2B F8B 105.9(18) . . ?
F8B B2B F5B 107.9(18) . . ?
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 1.910(2) . ?
Fe0A N7 2.002(2) . ?
Fe0A N1 1.979(2) . ?
Fe0A N2 1.905(2) . ?
Fe0A N3 1.972(2) . ?
Fe0A N9 2.023(2) . ?
Fe0B N16 2.003(2) . ?
Fe0B N18 2.004(2) . ?
Fe0B N17 1.906(2) . ?
Fe0B N19 1.979(3) . ?
Fe0B N21 1.974(2) . ?
Fe0B N20 1.893(2) . ?
Fe0C N14 2.120(2) . ?
Fe0C N15 2.146(2) . ?
Fe0C N11 2.116(2) . ?
Fe0C N10 2.146(2) . ?
Fe0C N12 2.267(2) . ?
Fe0C N13 2.295(3) . ?
F2 B1 1.381(4) . ?
F4 B1 1.384(4) . ?
F9 B3 1.356(4) . ?
F1 B1 1.392(5) . ?
N8 C29 1.349(3) . ?
N8 C33 1.348(3) . ?
F3 B1 1.351(5) . ?
N7 C28 1.369(3) . ?
N7 C24 1.349(3) . ?
F11A B3 1.365(4) . ?
F15A B4 1.310(9) . ?
N1 C5 1.364(4) . ?
N1 C1 1.336(4) . ?
N2 C6 1.344(4) . ?
N2 C10 1.352(3) . ?
N14 C56 1.336(4) . ?
N14 C52 1.347(4) . ?
N4 H4 0.8800 . ?
N4 N3 1.339(3) . ?
N4 C13 1.351(3) . ?
N15 N16 1.353(3) . ?
N15 C57 1.372(3) . ?
F13A B4 1.346(7) . ?
N3 C11 1.358(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.342(3) . ?
N22 C82 1.353(3) . ?
N11 C41 1.346(3) . ?
N11 C37 1.335(4) . ?
N5 C18 1.350(4) . ?
N5 C14 1.340(3) . ?
N16 C59 1.370(3) . ?
F14A B4 1.325(6) . ?
N10 N9 1.358(3) . ?
N10 C36 1.377(3) . ?
N18 C69 1.343(4) . ?
N18 C65 1.366(4) . ?
N9 C34 1.363(3) . ?
F10A B3 1.322(4) . ?
N17 C60 1.354(4) . ?
N17 C64 1.353(4) . ?
N19 C74 1.364(4) . ?
N19 C70 1.337(4) . ?
N21 C80 1.349(4) . ?
F12A B3 1.403(4) . ?
N23 C83 1.319(4) . ?
N23 C87 1.355(4) . ?
N20 C79 1.357(4) . ?
N20 C75 1.355(4) . ?
N12 C42 1.351(4) . ?
N12 C46 1.327(4) . ?
N13 C51 1.354(4) . ?
N13 C47 1.328(4) . ?
N26 C96 1.126(4) . ?
C11 C10 1.443(4) . ?
C11 C12 1.387(4) . ?
C6 C5 1.460(4) . ?
C6 C7 1.399(4) . ?
C10 C9 1.395(4) . ?
C29 C28 1.466(4) . ?
C29 C30 1.378(4) . ?
N6 C19 1.338(4) . ?
N6 C23 1.335(4) . ?
C18 C19 1.496(4) . ?
C18 C17 1.381(4) . ?
C28 C27 1.390(4) . ?
C34 C33 1.448(4) . ?
C34 C35 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(5) . ?
C83 C82 1.480(4) . ?
C83 C84 1.405(4) . ?
C33 C32 1.389(4) . ?
C57 C56 1.460(4) . ?
C57 C58 1.369(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C19 C20 1.391(4) . ?
C14 C13 1.468(4) . ?
C14 C15 1.390(4) . ?
C56 C55 1.400(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.374(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.372(4) . ?
C96 C95 1.451(5) . ?
C41 C42 1.480(4) . ?
C41 C40 1.397(4) . ?
C51 C52 1.469(5) . ?
C51 C50 1.397(5) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C87 C88 1.502(5) . ?
C87 C86 1.376(5) . ?
C59 C58 1.384(4) . ?
C59 C60 1.444(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.379(4) . ?
C5 C4 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(4) . ?
C36 C37 1.456(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(5) . ?
C52 C53 1.398(4) . ?
C37 C38 1.406(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(5) . ?
C60 C61 1.388(4) . ?
F16A B4 1.434(7) . ?
C80 C79 1.450(5) . ?
C80 C81 1.410(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(5) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.379(5) . ?
C42 C43 1.393(4) . ?
N24 C88 1.325(5) . ?
N24 C92 1.337(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.387(5) . ?
C64 C63 1.384(5) . ?
C64 C65 1.458(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(5) . ?
C79 C78 1.387(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.378(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.391(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.362(4) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.374(5) . ?
C88 C89 1.384(5) . ?
N25 C94 1.142(6) . ?
C65 C66 1.391(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(5) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.378(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(5) . ?
C74 C75 1.450(5) . ?
C74 C73 1.385(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.383(5) . ?
C75 C76 1.405(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.376(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.374(5) . ?
C22 H22A 0.9500 . ?
C22 C23 1.375(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.366(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.394(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.391(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.388(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(6) . ?
C94 C93 1.442(7) . ?
C73 H73 0.9500 . ?
C73 C72 1.377(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.381(6) . ?
C77 C76 1.381(7) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.360(6) . ?
C45 H45 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.361(6) . ?
C91 C90 1.335(7) . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.315(11) . ?
B3 F10B 1.468(11) . ?
B3 F12B 1.283(10) . ?
C92 H92 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.374(7) . ?
C90 H90 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.542(14) . ?
B4 F15B 1.391(15) . ?
B4 F16B 1.303(14) . ?
B4 F14B 1.160(17) . ?
N28A C100 1.122(7) . ?
C100 C99A 1.410(7) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.133(8) . ?
C98B C97B 1.437(8) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.143(8) . ?
C98A C97A 1.453(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5A B2A 1.380(9) . ?
F6A B2A 1.316(9) . ?
F8A B2A 1.372(8) . ?
F7A B2A 1.356(10) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.13(2) . ?
C1A N28B 1.44(2) . ?
F7B B2B 1.348(18) . ?
F5B B2B 1.38(2) . ?
B2B F6B 1.36(2) . ?
B2B F8B 1.374(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 1.8(3) . . . . ?
Fe0A N8 C29 C30 178.7(2) . . . . ?
Fe0A N8 C33 C34 0.5(3) . . . . ?
Fe0A N8 C33 C32 -179.3(2) . . . . ?
Fe0A N7 C28 C29 -6.7(3) . . . . ?
Fe0A N7 C28 C27 173.9(2) . . . . ?
Fe0A N7 C24 C25 -174.2(2) . . . . ?
Fe0A N1 C5 C6 -6.9(3) . . . . ?
Fe0A N1 C5 C4 173.9(2) . . . . ?
Fe0A N1 C1 C2 -174.7(2) . . . . ?
Fe0A N2 C6 C5 -7.3(3) . . . . ?
Fe0A N2 C6 C7 168.6(2) . . . . ?
Fe0A N2 C10 C11 9.0(3) . . . . ?
Fe0A N2 C10 C9 -167.7(2) . . . . ?
Fe0A N3 C11 C10 -6.0(3) . . . . ?
Fe0A N3 C11 C12 172.83(16) . . . . ?
Fe0A N9 C34 C33 -12.6(3) . . . . ?
Fe0A N9 C34 C35 165.68(18) . . . . ?
Fe0B N16 C59 C58 165.28(17) . . . . ?
Fe0B N16 C59 C60 -13.3(3) . . . . ?
Fe0B N18 C69 C68 -175.0(2) . . . . ?
Fe0B N18 C65 C64 -5.9(3) . . . . ?
Fe0B N18 C65 C66 174.8(2) . . . . ?
Fe0B N17 C60 C59 -0.2(3) . . . . ?
Fe0B N17 C60 C61 -179.7(2) . . . . ?
Fe0B N17 C64 C63 180.0(2) . . . . ?
Fe0B N17 C64 C65 2.7(3) . . . . ?
Fe0B N19 C74 C75 -7.8(3) . . . . ?
Fe0B N19 C74 C73 172.2(2) . . . . ?
Fe0B N19 C70 C71 -171.1(2) . . . . ?
Fe0B N21 C80 C79 -6.8(3) . . . . ?
Fe0B N21 C80 C81 172.99(18) . . . . ?
Fe0B N20 C79 C80 9.3(3) . . . . ?
Fe0B N20 C79 C78 -168.4(2) . . . . ?
Fe0B N20 C75 C74 -7.1(3) . . . . ?
Fe0B N20 C75 C76 169.3(2) . . . . ?
Fe0C N14 C56 C57 -14.1(3) . . . . ?
Fe0C N14 C56 C55 162.9(2) . . . . ?
Fe0C N14 C52 C51 16.1(3) . . . . ?
Fe0C N14 C52 C53 -163.5(2) . . . . ?
Fe0C N15 N16 Fe0B 28.0(4) . . . . ?
Fe0C N15 N16 C59 -169.97(19) . . . . ?
Fe0C N15 C57 C56 -6.2(3) . . . . ?
Fe0C N15 C57 C58 173.36(17) . . . . ?
Fe0C N11 C41 C42 16.2(3) . . . . ?
Fe0C N11 C41 C40 -164.0(2) . . . . ?
Fe0C N11 C37 C36 -13.0(3) . . . . ?
Fe0C N11 C37 C38 164.0(2) . . . . ?
Fe0C N10 N9 Fe0A 32.7(4) . . . . ?
Fe0C N10 N9 C34 -164.4(2) . . . . ?
Fe0C N10 C36 C35 169.52(18) . . . . ?
Fe0C N10 C36 C37 -10.0(3) . . . . ?
Fe0C N12 C42 C41 -2.7(3) . . . . ?
Fe0C N12 C42 C43 179.4(2) . . . . ?
Fe0C N12 C46 C45 179.5(3) . . . . ?
Fe0C N13 C51 C52 6.8(3) . . . . ?
Fe0C N13 C51 C50 -172.6(3) . . . . ?
Fe0C N13 C47 C48 170.5(3) . . . . ?
N8 C29 C28 N7 3.4(3) . . . . ?
N8 C29 C28 C27 -177.3(3) . . . . ?
N8 C29 C30 C31 0.7(4) . . . . ?
N8 C33 C32 C31 0.6(4) . . . . ?
N7 C28 C27 C26 0.8(4) . . . . ?
N7 C24 C25 C26 0.9(5) . . . . ?
N1 C5 C4 C3 1.2(5) . . . . ?
N1 C1 C2 C3 1.3(5) . . . . ?
N2 C6 C5 N1 9.0(3) . . . . ?
N2 C6 C5 C4 -171.8(3) . . . . ?
N2 C6 C7 C8 -1.0(4) . . . . ?
N2 C10 C9 C8 -0.7(4) . . . . ?
N14 C56 C55 C54 1.3(4) . . . . ?
N14 C52 C53 C54 1.3(5) . . . . ?
N4 N3 C11 C10 179.5(2) . . . . ?
N4 N3 C11 C12 -1.7(3) . . . . ?
N15 N16 C59 C58 -1.7(3) . . . . ?
N15 N16 C59 C60 179.7(2) . . . . ?
N15 C57 C56 N14 13.5(3) . . . . ?
N15 C57 C56 C55 -163.3(3) . . . . ?
N15 C57 C58 C59 -0.3(3) . . . . ?
N3 N4 C13 C14 179.6(2) . . . . ?
N3 N4 C13 C12 -0.7(3) . . . . ?
N3 C11 C10 N2 -1.6(3) . . . . ?
N3 C11 C10 C9 174.8(3) . . . . ?
N3 C11 C12 C13 1.3(3) . . . . ?
N22 N21 C80 C79 178.9(2) . . . . ?
N22 N21 C80 C81 -1.4(3) . . . . ?
N11 C41 C42 N12 -8.0(4) . . . . ?
N11 C41 C42 C43 169.9(3) . . . . ?
N11 C41 C40 C39 0.5(5) . . . . ?
N11 C37 C38 C39 0.4(5) . . . . ?
N5 C18 C19 N6 -10.5(4) . . . . ?
N5 C18 C19 C20 169.2(3) . . . . ?
N5 C18 C17 C16 -1.1(5) . . . . ?
N5 C14 C13 N4 30.6(4) . . . . ?
N5 C14 C13 C12 -149.0(3) . . . . ?
N5 C14 C15 C16 -2.1(5) . . . . ?
N16 Fe0B N20 C79 -104.0(2) . . . . ?
N16 Fe0B N20 C75 87.0(2) . . . . ?
N16 N15 C57 C56 179.7(2) . . . . ?
N16 N15 C57 C58 -0.7(3) . . . . ?
N16 C59 C58 C57 1.3(3) . . . . ?
N16 C59 C60 N17 9.0(3) . . . . ?
N16 C59 C60 C61 -171.4(3) . . . . ?
N10 N9 C34 C33 179.7(2) . . . . ?
N10 N9 C34 C35 -2.0(3) . . . . ?
N10 C36 C37 N11 15.4(4) . . . . ?
N10 C36 C37 C38 -161.6(3) . . . . ?
N18 Fe0B N20 C79 77.1(2) . . . . ?
N18 Fe0B N20 C75 -91.9(2) . . . . ?
N18 C69 C68 C67 1.0(5) . . . . ?
N18 C65 C66 C67 0.5(5) . . . . ?
N9 N10 C36 C35 -0.9(3) . . . . ?
N9 N10 C36 C37 179.6(2) . . . . ?
N9 C34 C33 N8 8.2(3) . . . . ?
N9 C34 C33 C32 -172.0(3) . . . . ?
N9 C34 C35 C36 1.4(3) . . . . ?
N17 C60 C61 C62 -0.1(4) . . . . ?
N17 C64 C63 C62 -0.3(4) . . . . ?
N17 C64 C65 N18 2.3(3) . . . . ?
N17 C64 C65 C66 -178.5(3) . . . . ?
N19 Fe0B N20 C79 171.3(2) . . . . ?
N19 Fe0B N20 C75 2.3(2) . . . . ?
N19 C74 C75 N20 9.5(4) . . . . ?
N19 C74 C75 C76 -166.5(3) . . . . ?
N19 C74 C73 C72 -0.3(5) . . . . ?
N19 C70 C71 C72 -0.2(5) . . . . ?
N21 Fe0B N20 C79 -10.3(2) . . . . ?
N21 Fe0B N20 C75 -179.3(2) . . . . ?
N21 N22 C82 C83 -179.3(2) . . . . ?
N21 N22 C82 C81 0.2(3) . . . . ?
N21 C80 C79 N20 -1.2(3) . . . . ?
N21 C80 C79 C78 176.3(3) . . . . ?
N21 C80 C81 C82 1.5(3) . . . . ?
N23 C83 C82 N22 32.5(4) . . . . ?
N23 C83 C82 C81 -146.8(3) . . . . ?
N23 C83 C84 C85 -1.8(5) . . . . ?
N23 C87 C88 N24 -0.6(5) . . . . ?
N23 C87 C88 C89 172.7(4) . . . . ?
N23 C87 C86 C85 -0.6(6) . . . . ?
N20 C79 C78 C77 -0.3(5) . . . . ?
N20 C75 C76 C77 -1.4(5) . . . . ?
N12 C42 C43 C44 2.0(5) . . . . ?
N12 C46 C45 C44 -0.1(6) . . . . ?
N13 C51 C52 N14 -14.5(4) . . . . ?
N13 C51 C52 C53 165.2(3) . . . . ?
N13 C51 C50 C49 1.3(5) . . . . ?
N13 C47 C48 C49 0.6(6) . . . . ?
C11 C10 C9 C8 -176.8(3) . . . . ?
C11 C12 C13 N4 -0.4(3) . . . . ?
C11 C12 C13 C14 179.3(3) . . . . ?
C6 N2 C10 C11 177.2(2) . . . . ?
C6 N2 C10 C9 0.5(4) . . . . ?
C6 C5 C4 C3 -177.9(3) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C10 N2 C6 C5 -175.5(2) . . . . ?
C10 N2 C6 C7 0.4(4) . . . . ?
C10 C11 C12 C13 179.8(3) . . . . ?
C10 C9 C8 C7 0.1(4) . . . . ?
C29 N8 C33 C34 178.3(2) . . . . ?
C29 N8 C33 C32 -1.6(4) . . . . ?
C29 C28 C27 C26 -178.5(3) . . . . ?
C29 C30 C31 C32 -1.6(4) . . . . ?
N6 C19 C20 C21 -2.4(5) . . . . ?
C18 N5 C14 C13 -177.5(2) . . . . ?
C18 N5 C14 C15 1.9(4) . . . . ?
C18 C19 C20 C21 177.9(3) . . . . ?
C18 C17 C16 C15 0.8(5) . . . . ?
C28 N7 C24 C25 1.1(4) . . . . ?
C28 C29 C30 C31 177.1(3) . . . . ?
C28 C27 C26 C25 1.2(5) . . . . ?
C34 C33 C32 C31 -179.2(3) . . . . ?
C34 C35 C36 N10 -0.3(3) . . . . ?
C34 C35 C36 C37 179.1(3) . . . . ?
C24 N7 C28 C29 177.5(2) . . . . ?
C24 N7 C28 C27 -1.9(4) . . . . ?
C24 C25 C26 C27 -2.0(5) . . . . ?
C83 N23 C87 C88 179.5(3) . . . . ?
C83 N23 C87 C86 -1.6(5) . . . . ?
C83 C84 C85 C86 -0.5(6) . . . . ?
C33 N8 C29 C28 -176.0(2) . . . . ?
C33 N8 C29 C30 0.9(4) . . . . ?
C33 C34 C35 C36 179.3(3) . . . . ?
C33 C32 C31 C30 1.0(4) . . . . ?
C57 N15 N16 Fe0B -160.5(2) . . . . ?
C57 N15 N16 C59 1.4(3) . . . . ?
C57 C56 C55 C54 177.9(3) . . . . ?
C30 C29 C28 N7 -173.3(3) . . . . ?
C30 C29 C28 C27 6.1(5) . . . . ?
C19 N6 C23 C22 3.0(7) . . . . ?
C19 C18 C17 C16 179.5(3) . . . . ?
C19 C20 C21 C22 2.3(5) . . . . ?
C14 N5 C18 C19 179.2(2) . . . . ?
C14 N5 C18 C17 -0.2(4) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C56 N14 C52 C51 -179.6(2) . . . . ?
C56 N14 C52 C53 0.8(4) . . . . ?
C56 C57 C58 C59 179.2(3) . . . . ?
C56 C55 C54 C53 0.8(5) . . . . ?
C12 C11 C10 N2 -180.0(3) . . . . ?
C12 C11 C10 C9 -3.6(5) . . . . ?
C13 N4 N3 Fe0A -171.00(19) . . . . ?
C13 N4 N3 C11 1.5(3) . . . . ?
C13 C14 C15 C16 177.2(3) . . . . ?
C41 N11 C37 C36 -177.8(2) . . . . ?
C41 N11 C37 C38 -0.8(4) . . . . ?
C41 C42 C43 C44 -175.8(3) . . . . ?
C41 C40 C39 C38 -0.8(6) . . . . ?
C51 N13 C47 C48 -1.0(5) . . . . ?
C51 C52 C53 C54 -178.4(3) . . . . ?
C51 C50 C49 C48 -1.7(6) . . . . ?
C35 C34 C33 N8 -169.5(3) . . . . ?
C35 C34 C33 C32 10.3(5) . . . . ?
C35 C36 C37 N11 -164.0(3) . . . . ?
C35 C36 C37 C38 19.0(5) . . . . ?
C87 N23 C83 C82 -176.4(3) . . . . ?
C87 N23 C83 C84 2.9(4) . . . . ?
C87 C88 C89 C90 179.5(5) . . . . ?
C59 C60 C61 C62 -179.6(3) . . . . ?
C58 C57 C56 N14 -166.0(3) . . . . ?
C58 C57 C56 C55 17.2(5) . . . . ?
C58 C59 C60 N17 -169.1(3) . . . . ?
C58 C59 C60 C61 10.5(5) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C5 N1 C1 C2 0.9(4) . . . . ?
C5 C6 C7 C8 174.2(3) . . . . ?
C5 C4 C3 C2 1.1(5) . . . . ?
C21 C22 C23 N6 -3.0(7) . . . . ?
C1 N1 C5 C6 177.0(2) . . . . ?
C1 N1 C5 C4 -2.2(4) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C36 N10 N9 Fe0A -161.1(2) . . . . ?
C36 N10 N9 C34 1.7(3) . . . . ?
C36 C37 C38 C39 177.2(3) . . . . ?
C7 C6 C5 N1 -166.6(3) . . . . ?
C7 C6 C5 C4 12.6(5) . . . . ?
C52 N14 C56 C57 -179.0(2) . . . . ?
C52 N14 C56 C55 -2.1(4) . . . . ?
C52 C51 C50 C49 -177.9(3) . . . . ?
C37 N11 C41 C42 -179.5(2) . . . . ?
C37 N11 C41 C40 0.3(4) . . . . ?
C37 C38 C39 C40 0.4(5) . . . . ?
C60 N17 C64 C63 1.5(4) . . . . ?
C60 N17 C64 C65 -175.8(2) . . . . ?
C60 C59 C58 C57 179.4(3) . . . . ?
C60 C61 C62 C63 1.2(5) . . . . ?
C80 C79 C78 C77 -177.5(3) . . . . ?
C80 C81 C82 N22 -1.0(3) . . . . ?
C80 C81 C82 C83 178.4(3) . . . . ?
C15 C14 C13 N4 -148.7(3) . . . . ?
C15 C14 C13 C12 31.7(4) . . . . ?
C55 C54 C53 C52 -2.0(5) . . . . ?
C42 N12 C46 C45 1.1(6) . . . . ?
C42 C41 C40 C39 -179.7(3) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
N24 C88 C89 C90 -7.4(8) . . . . ?
C64 N17 C60 C59 178.3(2) . . . . ?
C64 N17 C60 C61 -1.2(4) . . . . ?
C64 C63 C62 C61 -1.0(5) . . . . ?
C64 C65 C66 C67 -178.6(3) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C79 N20 C75 C74 -175.8(3) . . . . ?
C79 N20 C75 C76 0.6(4) . . . . ?
C79 C80 C81 C82 -178.9(3) . . . . ?
C63 C64 C65 N18 -174.8(3) . . . . ?
C63 C64 C65 C66 4.5(5) . . . . ?
C69 N18 C65 C64 178.1(3) . . . . ?
C69 N18 C65 C66 -1.1(4) . . . . ?
C81 C80 C79 N20 179.1(3) . . . . ?
C81 C80 C79 C78 -3.4(6) . . . . ?
C82 N22 N21 Fe0B -171.5(2) . . . . ?
C82 N22 N21 C80 0.7(3) . . . . ?
C82 C83 C84 C85 177.5(3) . . . . ?
C88 C87 C86 C85 178.3(4) . . . . ?
C88 N24 C92 C91 3.0(9) . . . . ?
C88 C89 C90 C91 3.7(10) . . . . ?
C65 N18 C69 C68 0.3(4) . . . . ?
C65 C64 C63 C62 176.5(3) . . . . ?
C65 C66 C67 C68 0.8(5) . . . . ?
C17 C18 C19 N6 169.0(3) . . . . ?
C17 C18 C19 C20 -11.3(4) . . . . ?
C40 C41 C42 N12 172.2(3) . . . . ?
C40 C41 C42 C43 -9.9(5) . . . . ?
C74 N19 C70 C71 2.3(4) . . . . ?
C74 C75 C76 C77 174.4(3) . . . . ?
C74 C73 C72 C71 2.3(5) . . . . ?
C70 N19 C74 C75 178.0(3) . . . . ?
C70 N19 C74 C73 -2.0(4) . . . . ?
C50 C51 C52 N14 164.8(3) . . . . ?
C50 C51 C52 C53 -15.5(5) . . . . ?
C50 C49 C48 C47 0.8(6) . . . . ?
C75 N20 C79 C80 177.9(2) . . . . ?
C75 N20 C79 C78 0.2(4) . . . . ?
C75 C74 C73 C72 179.7(3) . . . . ?
C84 C83 C82 N22 -146.9(3) . . . . ?
C84 C83 C82 C81 33.8(5) . . . . ?
C84 C85 C86 C87 1.6(6) . . . . ?
C66 C67 C68 C69 -1.6(6) . . . . ?
C47 N13 C51 C52 179.3(3) . . . . ?
C47 N13 C51 C50 0.0(5) . . . . ?
C46 N12 C42 C41 175.9(3) . . . . ?
C46 N12 C42 C43 -2.0(5) . . . . ?
C73 C74 C75 N20 -170.5(3) . . . . ?
C73 C74 C75 C76 13.5(5) . . . . ?
C73 C72 C71 C70 -2.1(6) . . . . ?
C78 C77 C76 C75 1.4(6) . . . . ?
C86 C87 C88 N24 -179.5(4) . . . . ?
C86 C87 C88 C89 -6.2(6) . . . . ?
C23 N6 C19 C18 179.5(3) . . . . ?
C23 N6 C19 C20 -0.2(5) . . . . ?
C76 C77 C78 C79 -0.5(6) . . . . ?
C92 N24 C88 C87 177.6(5) . . . . ?
C92 N24 C88 C89 4.1(8) . . . . ?
C92 C91 C90 C89 3.1(9) . . . . ?
C90 C91 C92 N24 -6.6(10) . . . . ?
