#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713877.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_7713877
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), 3(C2 H3 N), C2 N1'
_chemical_formula_sum            'C100 H71 B4 F16 Fe3 N28'
_chemical_formula_weight         2179.63
_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             2023-06-14
_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                90.55(3)
_cell_angle_beta                 95.71(3)
_cell_angle_gamma                108.98(3)
_cell_formula_units_Z            2
_cell_length_a                   14.200(3)
_cell_length_b                   14.600(3)
_cell_length_c                   24.790(5)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    280
_cell_measurement_theta_max      22.647
_cell_measurement_theta_min      1.288
_cell_volume                     4831(2)
_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      280
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.906
_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       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65438
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.647
_diffrn_reflns_theta_min         1.288
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2218
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0035(7)
_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   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         17576
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0638
_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)+(0.1575P)²+0.3415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14792
_reflns_number_total             17576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_280k
_cod_original_cell_volume        4831.1(19)
_cod_database_code               7713877
_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 F16B-F13B
 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
 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
 F6A-F7A \\sim F6B-F7B
 with sigma of 0.04
 F6A-F8A \\sim F6B-F8B
 with sigma of 0.04
 N24A-C91A \\sim N24B-C91A
 with sigma of 0.04
 N24A-C92A \\sim N24B-C92B
 with sigma of 0.02
 C91A-C92A \\sim C91A-C92B
 with sigma of 0.02
 C88-C92A \\sim C88-C92B
 with sigma of 0.04
 N24A-C88 \\sim N24B-C88
 with sigma of 0.02
 C91A-C89A \\sim C91B-C89B
 with sigma of 0.04
 C89A-C90A \\sim C89B-C90B
 with sigma of 0.02
 C91A-C92A \\sim C91B-C92A
 with sigma of 0.02
 C90A-C92B \\sim C90B-C92B
 with sigma of 0.04
 C88-C90A \\sim C88-C90B
 with sigma of 0.04
 C92A-C90A \\sim C92A-C90B
 with sigma of 0.04
 C91A-C92B \\sim C91B-C92B
 with sigma of 0.02
 C91A-C90A \\sim C91B-C90B
 with sigma of 0.02
 C88-C89A \\sim C88-C89B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
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
N24A \\sim C92A \\sim C89B \\sim C90B \\sim C91A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
N24B \\sim C92B \\sim C91B \\sim C90B \\sim C89B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C89A \\sim C90A \\sim C91A \\sim C92A \\sim N24A: 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: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7B) \\sim Ueq, Uanis(F6B) \\sim Ueq, Uanis(F8B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N27B) \\sim Ueq, Uanis(C98B) \\sim Ueq, Uanis(C97B) \\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
5. Others
 Fixed Sof: F11A(0.6) F13A(0.7) F14A(0.7) F10A(0.6) F12A(0.6) F16A(0.7)
 C92A(0.3) H92A(0.3) C91A(0.3) H91A(0.3) C90A(0.3) H90A(0.3) C89A(0.3)
 H89A(0.3) N24A(0.3) N28A(0.7) C100(0.7) C99A(0.7) H99A(0.7) H99B(0.7)
 H99C(0.7) N27B(0.7) C98B(0.7) C97B(0.7) N27A(0.3) C98A(0.3) C97A(0.3)
 F13B(0.3) F11B(0.4) F10B(0.4) F12B(0.4) F16B(0.3) F14B(0.3) F5A(0.7) F8A(0.7)
 F7A(0.7) C99B(0.3) H99D(0.3) H99E(0.3) H99F(0.3) C1A(0.3) N28B(0.3) F7B(0.3)
 F6B(0.3) F8B(0.3) N24B(0.7) C92B(0.7) H92B(0.7) C90B(0.7) H90B(0.7) C89B(0.7)
 H89B(0.7) C91B(0.7) H91B(0.7)
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), C76(H76), C71(H71), C92A(H92A), C91A(H91A), C90A(H90A), C89A(H89A),
 C92B(H92B), C90B(H90B), C89B(H89B), C91B(H91B)
6.b Fitted hexagon refined as free rotating group:
 C92A(C91A,C90A,C89A,C88,N24A)
6.c Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), C93(H93A,H93B,H93C), C99A(H99A,H99B,H99C), 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 0.33381(3) 0.42880(3) 0.14938(2) 0.08474(14) Uani 1 1 d . . . . .
Fe0B Fe 0.24308(3) 0.57622(3) 0.37566(2) 0.08733(14) Uani 1 1 d . . . . .
Fe0C Fe 0.09858(3) 0.30587(3) 0.26620(2) 0.08918(15) Uani 1 1 d . . . . .
F2 F 0.1465(3) 0.0542(2) 0.43221(12) 0.1658(10) Uani 1 1 d . . . . .
F4 F 0.1813(3) 0.0300(2) 0.51863(13) 0.1777(12) Uani 1 1 d . . . . .
F9 F 0.7215(3) 0.3102(3) 0.43368(12) 0.1799(13) Uani 1 1 d D . . . .
F1 F 0.3007(3) 0.1113(3) 0.47462(17) 0.1962(14) Uani 1 1 d . . . . .
N8 N 0.33729(19) 0.54342(16) 0.11184(9) 0.0899(5) Uani 1 1 d . . . . .
F3 F 0.1923(4) 0.1790(3) 0.4908(2) 0.244(2) Uani 1 1 d . . . . .
N7 N 0.45656(19) 0.44844(18) 0.11080(10) 0.0944(6) Uani 1 1 d . . . . .
F11A F 0.6018(10) 0.2734(6) 0.3636(4) 0.218(5) Uani 0.6 1 d D . P A 1
F15A F 0.5757(5) 0.1833(5) 0.1317(3) 0.299(3) Uani 1 1 d . . . . .
N1 N 0.24429(19) 0.33153(18) 0.09404(10) 0.0955(6) Uani 1 1 d . . . . .
N2 N 0.34134(18) 0.31305(16) 0.18176(10) 0.0908(5) Uani 1 1 d . . . . .
N14 N 0.1657(2) 0.19595(17) 0.27701(11) 0.0979(6) Uani 1 1 d . . . . .
N4 N 0.47131(17) 0.56969(17) 0.24170(9) 0.0884(5) Uani 1 1 d . . . . .
H4 H 0.464265 0.623380 0.231387 0.106 Uiso 1 1 calc R U . . .
N15 N 0.22312(17) 0.37063(16) 0.32686(9) 0.0875(5) Uani 1 1 d . . . . .
F13A F 0.7257(8) 0.2453(7) 0.1067(5) 0.254(5) Uani 0.7 1 d D . P B 1
N3 N 0.42273(18) 0.48387(16) 0.21663(9) 0.0878(5) Uani 1 1 d . . . . .
N22 N 0.35100(18) 0.68943(17) 0.28124(9) 0.0900(5) Uani 1 1 d . . . . .
H22 H 0.411445 0.691859 0.291555 0.108 Uiso 1 1 calc R U . . .
N11 N -0.02915(17) 0.35063(18) 0.25411(10) 0.0956(6) Uani 1 1 d . . . . .
N5 N 0.55869(18) 0.72125(17) 0.32345(10) 0.0929(6) Uani 1 1 d . . . . .
N16 N 0.27207(16) 0.45627(16) 0.35312(9) 0.0858(5) Uani 1 1 d . . . . .
F14A F 0.6538(7) 0.0845(4) 0.0984(4) 0.221(3) Uani 0.7 1 d D . P B 1
N10 N 0.13293(17) 0.40378(17) 0.20093(9) 0.0873(5) Uani 1 1 d . . . . .
N18 N 0.2627(2) 0.70510(19) 0.41255(11) 0.0999(6) Uani 1 1 d . . . . .
N9 N 0.21069(17) 0.45074(16) 0.17328(9) 0.0866(5) Uani 1 1 d . . . . .
F10A F 0.5985(6) 0.3704(8) 0.4304(3) 0.178(3) Uani 0.6 1 d D . P A 1
N17 N 0.37505(17) 0.60394(18) 0.41271(9) 0.0919(6) Uani 1 1 d . . . . .
N19 N 0.1679(2) 0.50022(19) 0.43274(11) 0.1017(7) Uani 1 1 d . . . . .
N21 N 0.27178(17) 0.64240(17) 0.30708(9) 0.0897(5) Uani 1 1 d . . . . .
F12A F 0.7080(4) 0.4141(7) 0.3716(3) 0.187(3) Uani 0.6 1 d D . P A 1
N23 N 0.4783(2) 0.7561(2) 0.19827(11) 0.1067(7) Uani 1 1 d . . . . .
N20 N 0.11061(18) 0.55874(19) 0.34398(11) 0.0990(6) Uani 1 1 d . . . . .
N12 N -0.0014(2) 0.2388(2) 0.33136(12) 0.1056(7) Uani 1 1 d . . . . .
N13 N 0.0105(2) 0.1788(2) 0.20588(14) 0.1136(8) Uani 1 1 d . . . . .
N26 N -0.1274(4) 0.5042(4) 0.0419(2) 0.1684(16) Uani 1 1 d . . . . .
C11 C 0.4534(2) 0.4187(2) 0.24615(11) 0.0928(7) Uani 1 1 d . . . . .
C6 C 0.2943(3) 0.2280(2) 0.15463(14) 0.1026(8) Uani 1 1 d . . . . .
C10 C 0.4078(2) 0.3201(2) 0.22578(11) 0.0919(7) Uani 1 1 d . . . . .
C29 C 0.4130(3) 0.5856(2) 0.08268(12) 0.0996(7) Uani 1 1 d . . . . .
N6 N 0.4906(3) 0.8741(3) 0.32457(19) 0.1505(15) Uani 1 1 d . . . . .
C18 C 0.6160(2) 0.8015(2) 0.35286(13) 0.0993(7) Uani 1 1 d . . . . .
C28 C 0.4841(2) 0.5321(2) 0.08305(12) 0.1001(7) Uani 1 1 d . . . . .
C34 C 0.1857(2) 0.5210(2) 0.14483(11) 0.0907(6) Uani 1 1 d . . . . .
C24 C 0.5159(3) 0.3922(3) 0.11244(14) 0.1082(9) Uani 1 1 d . . . . .
H24 H 0.497317 0.334572 0.130525 0.130 Uiso 1 1 calc R U . . .
C9 C 0.4307(3) 0.2391(3) 0.24432(15) 0.1115(9) Uani 1 1 d . . . . .
H9 H 0.477176 0.243751 0.274300 0.134 Uiso 1 1 calc R U . . .
C83 C 0.3999(3) 0.7864(2) 0.20255(13) 0.1089(9) Uani 1 1 d . . . . .
C33 C 0.2614(2) 0.5795(2) 0.11310(11) 0.0944(7) Uani 1 1 d . . . . .
C57 C 0.2777(2) 0.3106(2) 0.34040(12) 0.0935(7) Uani 1 1 d . . . . .
C30 C 0.4153(3) 0.6669(3) 0.05382(14) 0.1129(9) Uani 1 1 d . . . . .
H30 H 0.467639 0.695192 0.033196 0.136 Uiso 1 1 calc R U . . .
C19 C 0.5736(2) 0.8830(2) 0.35621(14) 0.1028(8) Uani 1 1 d . . . . .
C14 C 0.5946(2) 0.6474(2) 0.31910(12) 0.0950(7) Uani 1 1 d . . . . .
C56 C 0.2389(2) 0.2107(2) 0.31737(13) 0.0996(8) Uani 1 1 d . . . . .
C12 C 0.5234(2) 0.4661(2) 0.28904(12) 0.0962(7) Uani 1 1 d . . . . .
H12 H 0.556779 0.438617 0.314886 0.115 Uiso 1 1 calc R U . . .
C32 C 0.2609(3) 0.6618(2) 0.08546(14) 0.1082(9) Uani 1 1 d . . . . .
H32 H 0.208675 0.686804 0.086842 0.130 Uiso 1 1 calc R U . . .
C13 C 0.5328(2) 0.5623(2) 0.28516(11) 0.0927(7) Uani 1 1 d . . . . .
C27 C 0.5725(3) 0.5607(3) 0.05889(15) 0.1206(11) Uani 1 1 d . . . . .
H27 H 0.590983 0.618612 0.041044 0.145 Uiso 1 1 calc R U . . .
C96 C -0.1077(3) 0.4346(4) 0.0394(2) 0.1372(14) Uani 1 1 d . . . . .
C41 C -0.1106(2) 0.3076(3) 0.27944(14) 0.1045(8) Uani 1 1 d . . . . .
C51 C 0.0435(3) 0.1022(2) 0.20875(18) 0.1177(10) Uani 1 1 d . . . . .
C31 C 0.3395(4) 0.7053(3) 0.05599(15) 0.1235(11) Uani 1 1 d . . . . .
H31 H 0.341233 0.760804 0.037510 0.148 Uiso 1 1 calc R U . . .
C35 C 0.0903(2) 0.5179(2) 0.15308(12) 0.0987(7) Uani 1 1 d . . . . .
H35 H 0.055019 0.556996 0.138241 0.118 Uiso 1 1 calc R U . . .
C87 C 0.5523(4) 0.8082(3) 0.16925(16) 0.1265(12) Uani 1 1 d . . . . .
C59 C 0.3573(2) 0.4497(2) 0.38118(11) 0.0916(7) Uani 1 1 d . . . . .
C58 C 0.3612(2) 0.3568(2) 0.37423(12) 0.0986(7) Uani 1 1 d . . . . .
H58 H 0.409918 0.331887 0.389310 0.118 Uiso 1 1 calc R U . . .
C20 C 0.6176(3) 0.9625(3) 0.39097(17) 0.1254(11) Uani 1 1 d . . . . .
H20 H 0.673812 0.965963 0.414690 0.150 Uiso 1 1 calc R U . . .
C5 C 0.2308(3) 0.2381(2) 0.10643(14) 0.1028(8) Uani 1 1 d . . . . .
C21 C 0.5788(3) 1.0364(3) 0.39059(19) 0.1334(13) Uani 1 1 d . . . . .
H21 H 0.610045 1.091900 0.412806 0.160 Uiso 1 1 calc R U . . .
C1 C 0.1943(3) 0.3496(3) 0.04897(14) 0.1059(8) Uani 1 1 d . . . . .
H1 H 0.204415 0.413625 0.040263 0.127 Uiso 1 1 calc R U . . .
C36 C 0.0589(2) 0.4450(2) 0.18778(12) 0.0952(7) Uani 1 1 d . . . . .
C7 C 0.3122(3) 0.1437(3) 0.17171(17) 0.1173(10) Uani 1 1 d . . . . .
H7 H 0.278525 0.084187 0.153624 0.141 Uiso 1 1 calc R U . . .
C52 C 0.1223(3) 0.1077(2) 0.25252(16) 0.1107(9) Uani 1 1 d . . . . .
C37 C -0.0347(2) 0.4058(2) 0.21209(13) 0.0983(7) Uani 1 1 d . . . . .
C25 C 0.6049(3) 0.4189(3) 0.08744(16) 0.1255(11) Uani 1 1 d . . . . .
H25 H 0.644594 0.379137 0.088673 0.151 Uiso 1 1 calc R U . . .
C60 C 0.4211(2) 0.5356(2) 0.41202(12) 0.0944(7) Uani 1 1 d . . . . .
F16A F 0.5985(10) 0.1786(10) 0.0483(4) 0.325(6) Uani 0.7 1 d D . P B 1
C80 C 0.1910(2) 0.6544(2) 0.27716(12) 0.0974(7) Uani 1 1 d . . . . .
C61 C 0.5158(2) 0.5536(3) 0.43926(14) 0.1095(9) Uani 1 1 d . . . . .
H61 H 0.547404 0.506974 0.438723 0.131 Uiso 1 1 calc R U . . .
C15 C 0.6863(3) 0.6492(3) 0.34514(16) 0.1127(9) Uani 1 1 d . . . . .
H15 H 0.708619 0.596249 0.342392 0.135 Uiso 1 1 calc R U . . .
C8 C 0.3812(3) 0.1513(3) 0.21610(18) 0.1238(11) Uani 1 1 d . . . . .
H8 H 0.395013 0.096095 0.227491 0.149 Uiso 1 1 calc R U . . .
C55 C 0.2718(3) 0.1363(3) 0.33730(17) 0.1185(10) Uani 1 1 d . . . . .
H55 H 0.322916 0.147657 0.365601 0.142 Uiso 1 1 calc R U . . .
C42 C -0.0922(2) 0.2502(3) 0.32557(15) 0.1073(9) Uani 1 1 d . . . . .
C54 C 0.2246(4) 0.0437(3) 0.3130(2) 0.1311(13) Uani 1 1 d . . . . .
H54 H 0.242736 -0.008382 0.325983 0.157 Uiso 1 1 calc R U . . .
C64 C 0.4195(2) 0.6883(2) 0.44062(12) 0.1013(8) Uani 1 1 d . . . . .
C43 C -0.1611(3) 0.2134(3) 0.36270(16) 0.1167(10) Uani 1 1 d . . . . .
H43 H -0.223899 0.221124 0.357967 0.140 Uiso 1 1 calc R U . . .
C2 C 0.1284(3) 0.2766(3) 0.01506(17) 0.1238(11) Uani 1 1 d . . . . .
H2 H 0.094922 0.291279 -0.016107 0.149 Uiso 1 1 calc R U . . .
C38 C -0.1247(3) 0.4207(3) 0.19256(17) 0.1213(11) Uani 1 1 d . . . . .
H38 H -0.127664 0.460466 0.163819 0.146 Uiso 1 1 calc R U . . .
C79 C 0.0969(3) 0.6067(3) 0.29911(15) 0.1085(9) Uani 1 1 d . . . . .
C63 C 0.5151(3) 0.7094(3) 0.46891(14) 0.1180(11) Uani 1 1 d . . . . .
H63 H 0.545704 0.768155 0.488385 0.142 Uiso 1 1 calc R U . . .
C26 C 0.6324(3) 0.5042(3) 0.06126(17) 0.1279(12) Uani 1 1 d . . . . .
H26 H 0.691828 0.523423 0.045136 0.153 Uiso 1 1 calc R U . . .
C69 C 0.1963(3) 0.7537(3) 0.40990(16) 0.1155(10) Uani 1 1 d . . . . .
H69 H 0.132505 0.724500 0.391968 0.139 Uiso 1 1 calc R U . . .
C81 C 0.2229(3) 0.7121(2) 0.23386(14) 0.1072(9) Uani 1 1 d . . . . .
H81 H 0.183247 0.732640 0.207851 0.129 Uiso 1 1 calc R U . . .
C62 C 0.5625(3) 0.6412(3) 0.46712(15) 0.1158(10) Uani 1 1 d . . . . .
H62 H 0.626632 0.654306 0.484883 0.139 Uiso 1 1 calc R U . . .
C82 C 0.3245(3) 0.7324(2) 0.23720(12) 0.0985(7) Uani 1 1 d . . . . .
C53 C 0.1518(4) 0.0292(3) 0.2701(2) 0.1321(13) Uani 1 1 d . . . . .
H53 H 0.122468 -0.031782 0.252873 0.158 Uiso 1 1 calc R U . . .
C4 C 0.1637(3) 0.1612(3) 0.07423(18) 0.1259(11) Uani 1 1 d . . . . .
H4A H 0.153304 0.097449 0.083664 0.151 Uiso 1 1 calc R U . . .
N25 N 0.3685(7) 0.2058(9) 0.0081(5) 0.284(5) Uani 1 1 d . . . . .
C65 C 0.3543(3) 0.7481(2) 0.43929(13) 0.1048(8) Uani 1 1 d . . . . .
C17 C 0.7085(3) 0.8084(3) 0.37925(17) 0.1167(10) Uani 1 1 d . . . . .
H17 H 0.746413 0.864537 0.399500 0.140 Uiso 1 1 calc R U . . .
C3 C 0.1127(4) 0.1818(3) 0.02790(19) 0.1349(13) Uani 1 1 d . . . . .
H3 H 0.068043 0.131703 0.005549 0.162 Uiso 1 1 calc R U . . .
C44 C -0.1359(3) 0.1660(3) 0.40616(18) 0.1262(11) Uani 1 1 d . . . . .
H44 H -0.180950 0.141412 0.431401 0.151 Uiso 1 1 calc R U . . .
C40 C -0.2016(3) 0.3191(4) 0.26103(19) 0.1291(12) Uani 1 1 d . . . . .
H40 H -0.258173 0.289246 0.278357 0.155 Uiso 1 1 calc R U . . .
C74 C 0.0655(3) 0.4714(3) 0.42107(16) 0.1109(9) Uani 1 1 d . . . . .
C70 C 0.2052(3) 0.4693(3) 0.47783(16) 0.1192(10) Uani 1 1 d . . . . .
H70 H 0.274327 0.488379 0.486360 0.143 Uiso 1 1 calc R U . . .
C50 C 0.0047(4) 0.0233(3) 0.1707(2) 0.1427(15) Uani 1 1 d . . . . .
H50 H 0.026587 -0.030144 0.173250 0.171 Uiso 1 1 calc R U . . .
C75 C 0.0331(2) 0.5116(3) 0.37246(16) 0.1130(10) Uani 1 1 d . . . . .
C16 C 0.7442(3) 0.7331(3) 0.37562(18) 0.1260(11) Uani 1 1 d . . . . .
H16 H 0.806481 0.737335 0.393251 0.151 Uiso 1 1 calc R U . . .
C39 C -0.2079(3) 0.3741(4) 0.21765(18) 0.1324(13) Uani 1 1 d . . . . .
H39 H -0.269342 0.380148 0.204911 0.159 Uiso 1 1 calc R U . . .
C84 C 0.3884(4) 0.8672(3) 0.17658(18) 0.1354(13) Uani 1 1 d . . . . .
H84 H 0.331877 0.885261 0.179103 0.162 Uiso 1 1 calc R U . . .
C49 C -0.0673(5) 0.0273(4) 0.1292(2) 0.1569(18) Uani 1 1 d . . . . .
H49 H -0.091728 -0.022762 0.102752 0.188 Uiso 1 1 calc R U . . .
C22 C 0.4939(4) 1.0284(3) 0.3573(2) 0.1457(16) Uani 1 1 d . . . . .
H22A H 0.464338 1.076674 0.356757 0.175 Uiso 1 1 calc R U . . .
C66 C 0.3836(4) 0.8405(3) 0.46423(17) 0.1310(12) Uani 1 1 d . . . . .
H66 H 0.447231 0.868184 0.482589 0.157 Uiso 1 1 calc R U . . .
C95 C -0.0854(5) 0.3474(5) 0.0394(3) 0.168(2) Uani 1 1 d . . . . .
H95A H -0.062862 0.337398 0.005290 0.253 Uiso 1 1 calc R U . . .
H95B H -0.144511 0.294320 0.044708 0.253 Uiso 1 1 calc R U . . .
H95C H -0.033799 0.350880 0.068243 0.253 Uiso 1 1 calc R U . . .
C47 C -0.0610(3) 0.1778(3) 0.16653(19) 0.1317(12) Uani 1 1 d . . . . .
H47 H -0.084831 0.230037 0.165611 0.158 Uiso 1 1 calc R U . . .
C48 C -0.1023(4) 0.1040(4) 0.1268(2) 0.1477(16) Uani 1 1 d . . . . .
H48 H -0.151663 0.106734 0.099862 0.177 Uiso 1 1 calc R U . . .
C46 C 0.0216(3) 0.1935(3) 0.37415(17) 0.1208(11) Uani 1 1 d . . . . .
H46 H 0.084926 0.187243 0.379051 0.145 Uiso 1 1 calc R U . . .
C85 C 0.4638(5) 0.9188(4) 0.1472(2) 0.163(2) Uani 1 1 d . . . . .
H85 H 0.458881 0.973046 0.129260 0.195 Uiso 1 1 calc R U . . .
C67 C 0.3153(4) 0.8894(3) 0.4608(2) 0.1436(15) Uani 1 1 d . . . . .
H67 H 0.332644 0.951195 0.477009 0.172 Uiso 1 1 calc R U . . .
C94 C 0.3625(8) 0.1231(10) 0.0137(4) 0.223(4) Uani 1 1 d . . . . .
C73 C 0.0027(3) 0.4100(3) 0.4547(2) 0.1342(15) Uani 1 1 d . . . . .
H73 H -0.066563 0.390986 0.446785 0.161 Uiso 1 1 calc R U . . .
C77 C -0.0768(3) 0.5608(4) 0.3091(2) 0.1454(17) Uani 1 1 d . . . . .
H77 H -0.140915 0.561234 0.297302 0.175 Uiso 1 1 calc R U . . .
C78 C 0.0026(3) 0.6093(4) 0.28000(18) 0.1302(13) Uani 1 1 d . . . . .
H78 H -0.007164 0.642146 0.249105 0.156 Uiso 1 1 calc R U . . .
C68 C 0.2212(4) 0.8468(3) 0.43342(19) 0.1346(13) Uani 1 1 d . . . . .
H68 H 0.174923 0.879781 0.430702 0.162 Uiso 1 1 calc R U . . .
C86 C 0.5460(5) 0.8905(4) 0.1443(2) 0.1612(19) Uani 1 1 d . . . . .
H86 H 0.597943 0.926840 0.125355 0.193 Uiso 1 1 calc R U . . .
C23 C 0.4545(4) 0.9465(4) 0.3252(3) 0.176(3) Uani 1 1 d . . . . .
H23 H 0.397444 0.941031 0.301692 0.211 Uiso 1 1 calc R U . . .
C72 C 0.0455(5) 0.3776(4) 0.5004(2) 0.1495(17) Uani 1 1 d . . . . .
H72 H 0.005540 0.333908 0.522584 0.179 Uiso 1 1 calc R U . . .
C45 C -0.0447(3) 0.1552(3) 0.41193(18) 0.1279(12) Uani 1 1 d . . . . .
H45 H -0.026510 0.122334 0.440958 0.153 Uiso 1 1 calc R U . . .
C76 C -0.0626(3) 0.5130(4) 0.3539(2) 0.1393(15) Uani 1 1 d . . . . .
H76 H -0.116750 0.480953 0.372567 0.167 Uiso 1 1 calc R U . . .
C71 C 0.1446(4) 0.4103(3) 0.5118(2) 0.1429(15) Uani 1 1 d . . . . .
H71 H 0.173350 0.392626 0.543624 0.172 Uiso 1 1 calc R U . . .
B3 B 0.6549(3) 0.3387(3) 0.40169(17) 0.1105(11) Uani 1 1 d D . . . .
C92A C 0.7760(9) 0.7210(13) 0.2033(7) 0.198(5) Uani 0.3 1 d DG U P C 1
H92A H 0.808245 0.698684 0.232218 0.238 Uiso 0.3 1 calc R U P C 1
C91A C 0.8165(8) 0.7364(14) 0.1541(8) 0.196(5) Uani 0.3 1 d DG U P C 1
H91A H 0.875917 0.724358 0.150055 0.235 Uiso 0.3 1 calc R U P C 1
C90A C 0.7683(10) 0.7697(15) 0.1109(6) 0.183(6) Uani 0.3 1 d DG U P C 1
H90A H 0.795412 0.779977 0.077999 0.219 Uiso 0.3 1 calc R U P C 1
C89A C 0.6795(8) 0.7876(11) 0.1170(3) 0.177(7) Uani 0.3 1 d DG U P C 1
H89A H 0.647236 0.809923 0.088105 0.212 Uiso 0.3 1 calc R U P C 1
C88 C 0.6390(3) 0.7722(3) 0.16622(19) 0.1319(12) Uani 1 1 d DG . . . .
N24A N 0.6872(8) 0.7389(10) 0.2094(3) 0.194(6) Uani 0.3 1 d DG U P C 1
B1 B 0.2023(4) 0.0945(4) 0.4796(2) 0.1279(13) Uani 1 1 d . . . . .
C93 C 0.3547(9) 0.0265(7) 0.0235(5) 0.270(5) Uani 1 1 d . . . . .
H93A H 0.316560 -0.014592 -0.006949 0.405 Uiso 1 1 calc R U . . .
H93B H 0.321673 0.007195 0.055518 0.405 Uiso 1 1 calc R U . . .
H93C H 0.420445 0.020899 0.028629 0.405 Uiso 1 1 calc R U . . .
B4 B 0.6389(6) 0.1711(5) 0.1011(3) 0.158(2) Uani 1 1 d D . . . .
N28A N 0.0041(12) 0.8041(11) 0.3357(8) 0.287(6) Uani 0.7 1 d D U P D 1
C100 C -0.0266(13) 0.8659(11) 0.3374(8) 0.263(5) Uani 0.7 1 d D U P D 1
C99A C -0.0417(10) 0.9468(10) 0.3658(7) 0.262(6) Uani 0.7 1 d D U P D 1
H99A H -0.070399 0.982216 0.340427 0.393 Uiso 0.7 1 calc R U P D 1
H99B H 0.021527 0.988976 0.382781 0.393 Uiso 0.7 1 calc R U P D 1
H99C H -0.086148 0.922742 0.393025 0.393 Uiso 0.7 1 calc R U P D 1
N27B N 0.7894(14) 0.9831(14) 0.2662(7) 0.299(8) Uani 0.7 1 d D U P E 1
C98B C 0.7387(13) 1.0283(11) 0.2552(8) 0.219(5) Uani 0.7 1 d D U P E 1
C97B C 0.6584(13) 1.0684(12) 0.2450(7) 0.289(8) Uani 0.7 1 d D U P E 1
N27A N 0.918(3) 0.837(2) 0.2739(17) 0.297(14) Uani 0.3 1 d D U P F 2
C98A C 0.884(3) 0.895(3) 0.282(2) 0.293(17) Uani 0.3 1 d D U P F 2
C97A C 0.862(3) 0.985(2) 0.2916(17) 0.237(13) Uani 0.3 1 d D U P F 2
F13B F 0.6831(13) 0.1395(13) 0.1479(7) 0.221(6) Uani 0.3 1 d D U P B 2
F11B F 0.6436(9) 0.3061(11) 0.3503(3) 0.163(5) Uani 0.4 1 d D U P A 2
F10B F 0.5606(6) 0.2768(11) 0.4121(6) 0.195(4) Uani 0.4 1 d D U P A 2
F12B F 0.6528(14) 0.4240(8) 0.4107(7) 0.222(6) Uani 0.4 1 d D U P A 2
F16B F 0.7003(13) 0.2371(11) 0.0773(7) 0.175(6) Uani 0.3 1 d D U P B 2
F14B F 0.5895(15) 0.1045(15) 0.0687(8) 0.225(6) Uani 0.3 1 d D U P B 2
F5A F 0.1631(8) 0.8977(8) 0.1464(4) 0.239(5) Uani 0.7 1 d . . P G 1
F6A F 0.0287(4) 0.8739(4) 0.08659(18) 0.246(2) Uani 1 1 d D . . . .
F8A F 0.0664(9) 0.7514(8) 0.1212(6) 0.281(6) Uani 0.7 1 d D . P G 1
F7A F 0.1588(8) 0.8323(8) 0.0645(4) 0.274(4) Uani 0.7 1 d D . P G 1
B2A B 0.1001(6) 0.8439(6) 0.1062(4) 0.185(4) Uani 1 1 d . . . . .
C99B C -0.0101(14) 0.7747(17) 0.3870(11) 0.179(6) Uani 0.3 1 d D U P H 2
H99D H -0.068907 0.738037 0.363872 0.268 Uiso 0.3 1 calc R U P H 2
H99E H -0.008834 0.744249 0.421140 0.268 Uiso 0.3 1 calc R U P H 2
H99F H 0.048509 0.777111 0.370087 0.268 Uiso 0.3 1 calc R U P H 2
C1A C -0.011(2) 0.8505(19) 0.3941(12) 0.197(7) Uani 0.3 1 d D U P H 2
N28B N -0.046(2) 0.879(2) 0.4453(12) 0.284(10) Uani 0.3 1 d D U P H 2
F7B F 0.0611(12) 0.8176(11) 0.1657(6) 0.186(4) Uani 0.3 1 d D U P G 2
F6B F 0.1781(13) 0.9187(14) 0.1146(8) 0.206(8) Uani 0.3 1 d D U P G 2
F8B F 0.0904(16) 0.7612(12) 0.0858(8) 0.190(7) Uani 0.3 1 d D U P G 2
N24B N 0.6367(5) 0.6908(5) 0.1925(3) 0.167(2) Uani 0.7 1 d D U P C 2
C92B C 0.7110(6) 0.6520(7) 0.1900(4) 0.165(2) Uani 0.7 1 d D U P C 2
H92B H 0.705507 0.595517 0.208349 0.197 Uiso 0.7 1 calc R U P C 2
C90B C 0.7890(9) 0.7647(10) 0.1337(5) 0.186(3) Uani 0.7 1 d D U P C 2
H90B H 0.839047 0.789684 0.111176 0.223 Uiso 0.7 1 calc R U P C 2
C89B C 0.7179(8) 0.8076(8) 0.1348(5) 0.186(4) Uani 0.7 1 d D U P C 2
H89B H 0.721827 0.861396 0.114272 0.223 Uiso 0.7 1 calc R U P C 2
C91B C 0.7927(6) 0.6886(7) 0.1630(4) 0.168(3) Uani 0.7 1 d D U P C 2
H91B H 0.845400 0.663730 0.164476 0.202 Uiso 0.7 1 calc R U P C 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 79.72(10) . . ?
N8 Fe0A N1 98.31(11) . . ?
N8 Fe0A N3 101.51(10) . . ?
N8 Fe0A N9 79.95(10) . . ?
N7 Fe0A N9 159.65(10) . . ?
N1 Fe0A N7 94.00(10) . . ?
N1 Fe0A N9 88.17(10) . . ?
N2 Fe0A N8 173.51(10) . . ?
N2 Fe0A N7 93.95(10) . . ?
N2 Fe0A N1 80.62(11) . . ?
N2 Fe0A N3 79.57(10) . . ?
N2 Fe0A N9 106.36(10) . . ?
N3 Fe0A N7 88.60(10) . . ?
N3 Fe0A N1 160.15(10) . . ?
N3 Fe0A N9 96.19(9) . . ?
N18 Fe0B N16 159.49(11) . . ?
N17 Fe0B N16 80.34(10) . . ?
N17 Fe0B N18 79.16(11) . . ?
N17 Fe0B N19 97.47(11) . . ?
N17 Fe0B N21 101.76(10) . . ?
N19 Fe0B N16 87.78(10) . . ?
N19 Fe0B N18 94.26(11) . . ?
N21 Fe0B N16 95.82(9) . . ?
N21 Fe0B N18 88.96(10) . . ?
N21 Fe0B N19 160.77(11) . . ?
N20 Fe0B N16 105.37(10) . . ?
N20 Fe0B N18 95.10(11) . . ?
N20 Fe0B N17 173.97(10) . . ?
N20 Fe0B N19 81.02(13) . . ?
N20 Fe0B N21 79.81(11) . . ?
N14 Fe0C N15 76.95(10) . . ?
N14 Fe0C N10 120.73(9) . . ?
N14 Fe0C N12 88.53(10) . . ?
N14 Fe0C N13 72.58(11) . . ?
N15 Fe0C N10 102.25(9) . . ?
N15 Fe0C N12 90.95(10) . . ?
N15 Fe0C N13 149.42(10) . . ?
N11 Fe0C N14 151.24(11) . . ?
N11 Fe0C N15 123.91(9) . . ?
N11 Fe0C N10 77.19(10) . . ?
N11 Fe0C N12 72.91(10) . . ?
N11 Fe0C N13 85.62(10) . . ?
N10 Fe0C N12 149.78(9) . . ?
N10 Fe0C N13 91.19(11) . . ?
N12 Fe0C N13 90.81(12) . . ?
C29 N8 Fe0A 120.0(2) . . ?
C29 N8 C33 120.1(2) . . ?
C33 N8 Fe0A 119.86(19) . . ?
C28 N7 Fe0A 114.2(2) . . ?
C24 N7 Fe0A 127.2(2) . . ?
C24 N7 C28 118.4(3) . . ?
C5 N1 Fe0A 114.2(2) . . ?
C1 N1 Fe0A 126.7(2) . . ?
C1 N1 C5 119.0(3) . . ?
C6 N2 Fe0A 118.6(2) . . ?
C6 N2 C10 121.3(3) . . ?
C10 N2 Fe0A 119.02(19) . . ?
C56 N14 Fe0C 117.0(2) . . ?
C56 N14 C52 120.6(3) . . ?
C52 N14 Fe0C 120.9(2) . . ?
N3 N4 H4 124.1 . . ?
N3 N4 C13 111.8(2) . . ?
C13 N4 H4 124.1 . . ?
N16 N15 Fe0C 140.05(17) . . ?
N16 N15 C57 106.7(2) . . ?
C57 N15 Fe0C 112.9(2) . . ?
N4 N3 Fe0A 139.52(18) . . ?
N4 N3 C11 105.4(2) . . ?
C11 N3 Fe0A 114.8(2) . . ?
N21 N22 H22 124.1 . . ?
N21 N22 C82 111.8(2) . . ?
C82 N22 H22 124.1 . . ?
C41 N11 Fe0C 120.6(2) . . ?
C37 N11 Fe0C 117.23(19) . . ?
C37 N11 C41 120.4(3) . . ?
C14 N5 C18 118.3(3) . . ?
N15 N16 Fe0B 138.15(17) . . ?
N15 N16 C59 108.1(2) . . ?
C59 N16 Fe0B 112.02(19) . . ?
N9 N10 Fe0C 140.15(17) . . ?
N9 N10 C36 106.7(2) . . ?
C36 N10 Fe0C 112.17(19) . . ?
C69 N18 Fe0B 126.4(3) . . ?
C65 N18 Fe0B 115.0(2) . . ?
C65 N18 C69 118.4(3) . . ?
N10 N9 Fe0A 138.01(17) . . ?
N10 N9 C34 107.9(2) . . ?
C34 N9 Fe0A 112.23(18) . . ?
C60 N17 Fe0B 119.4(2) . . ?
C64 N17 Fe0B 120.1(2) . . ?
C64 N17 C60 120.5(3) . . ?
C74 N19 Fe0B 114.1(3) . . ?
C70 N19 Fe0B 127.6(2) . . ?
C70 N19 C74 118.1(3) . . ?
N22 N21 Fe0B 139.03(18) . . ?
N22 N21 C80 105.5(2) . . ?
C80 N21 Fe0B 115.2(2) . . ?
C83 N23 C87 118.8(3) . . ?
C79 N20 Fe0B 119.2(2) . . ?
C79 N20 C75 121.7(3) . . ?
C75 N20 Fe0B 118.1(3) . . ?
C42 N12 Fe0C 114.8(2) . . ?
C46 N12 Fe0C 127.0(2) . . ?
C46 N12 C42 118.1(3) . . ?
C51 N13 Fe0C 114.3(3) . . ?
C47 N13 Fe0C 127.0(3) . . ?
C47 N13 C51 118.4(3) . . ?
N3 C11 C10 114.0(3) . . ?
N3 C11 C12 110.0(3) . . ?
C12 C11 C10 135.9(3) . . ?
N2 C6 C5 112.1(3) . . ?
N2 C6 C7 120.5(3) . . ?
C7 C6 C5 127.3(3) . . ?
N2 C10 C11 111.6(2) . . ?
N2 C10 C9 121.1(3) . . ?
C9 C10 C11 127.1(3) . . ?
N8 C29 C28 112.1(3) . . ?
N8 C29 C30 120.9(3) . . ?
C30 C29 C28 126.9(3) . . ?
C19 N6 C23 117.8(4) . . ?
N5 C18 C19 116.6(3) . . ?
N5 C18 C17 121.8(3) . . ?
C17 C18 C19 121.6(3) . . ?
N7 C28 C29 113.6(3) . . ?
N7 C28 C27 121.1(3) . . ?
C27 C28 C29 125.3(3) . . ?
N9 C34 C33 115.5(3) . . ?
N9 C34 C35 110.1(3) . . ?
C35 C34 C33 134.4(3) . . ?
N7 C24 H24 119.3 . . ?
N7 C24 C25 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C10 C9 H9 121.4 . . ?
C8 C9 C10 117.1(4) . . ?
C8 C9 H9 121.4 . . ?
N23 C83 C82 117.5(3) . . ?
N23 C83 C84 123.0(4) . . ?
C84 C83 C82 119.5(4) . . ?
N8 C33 C34 111.1(2) . . ?
N8 C33 C32 121.2(3) . . ?
C32 C33 C34 127.7(3) . . ?
N15 C57 C56 117.6(3) . . ?
C58 C57 N15 111.4(3) . . ?
C58 C57 C56 130.9(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.4 . . ?
N6 C19 C18 116.8(3) . . ?
N6 C19 C20 121.1(4) . . ?
C20 C19 C18 122.1(3) . . ?
N5 C14 C13 117.4(3) . . ?
N5 C14 C15 122.7(3) . . ?
C15 C14 C13 119.9(3) . . ?
N14 C56 C57 114.0(2) . . ?
N14 C56 C55 122.4(3) . . ?
C55 C56 C57 123.5(3) . . ?
C11 C12 H12 127.4 . . ?
C13 C12 C11 105.3(3) . . ?
C13 C12 H12 127.4 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 H32 120.8 . . ?
N4 C13 C14 121.8(3) . . ?
N4 C13 C12 107.4(3) . . ?
C12 C13 C14 130.8(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 119.9 . . ?
N26 C96 C95 176.6(6) . . ?
N11 C41 C42 114.1(3) . . ?
N11 C41 C40 119.7(4) . . ?
C40 C41 C42 126.2(3) . . ?
N13 C51 C52 116.0(3) . . ?
N13 C51 C50 121.0(4) . . ?
C50 C51 C52 123.0(4) . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 127.6 . . ?
C36 C35 C34 104.8(3) . . ?
C36 C35 H35 127.6 . . ?
N23 C87 C86 120.4(5) . . ?
N23 C87 C88 116.8(3) . . ?
C86 C87 C88 122.8(4) . . ?
N16 C59 C58 109.8(3) . . ?
N16 C59 C60 116.5(2) . . ?
C58 C59 C60 133.7(3) . . ?
C57 C58 C59 104.0(3) . . ?
C57 C58 H58 128.0 . . ?
C59 C58 H58 128.0 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
N1 C5 C6 113.7(3) . . ?
N1 C5 C4 121.3(4) . . ?
C4 C5 C6 125.0(3) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(4) . . ?
C2 C1 H1 118.8 . . ?
N10 C36 C37 117.6(3) . . ?
C35 C36 N10 110.5(3) . . ?
C35 C36 C37 131.9(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 H7 121.0 . . ?
N14 C52 C51 114.7(3) . . ?
N14 C52 C53 120.3(4) . . ?
C53 C52 C51 125.0(4) . . ?
N11 C37 C36 114.1(2) . . ?
N11 C37 C38 121.9(3) . . ?
C38 C37 C36 124.0(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
N17 C60 C59 110.5(2) . . ?
N17 C60 C61 120.3(3) . . ?
C61 C60 C59 129.3(3) . . ?
N21 C80 C79 113.2(3) . . ?
N21 C80 C81 109.4(3) . . ?
C81 C80 C79 137.4(3) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.3(4) . . ?
C62 C61 H61 120.4 . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.9(3) . . ?
C16 C15 H15 121.1 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C56 C55 H55 121.4 . . ?
C56 C55 C54 117.1(4) . . ?
C54 C55 H55 121.4 . . ?
N12 C42 C41 115.6(3) . . ?
N12 C42 C43 121.1(4) . . ?
C43 C42 C41 123.2(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 C55 120.5(3) . . ?
C53 C54 H54 119.8 . . ?
N17 C64 C63 121.2(3) . . ?
N17 C64 C65 111.6(3) . . ?
C63 C64 C65 127.2(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.5(4) . . ?
C44 C43 H43 120.2 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C37 C38 H38 121.4 . . ?
C39 C38 C37 117.2(4) . . ?
C39 C38 H38 121.4 . . ?
N20 C79 C80 111.6(3) . . ?
N20 C79 C78 121.1(4) . . ?
C78 C79 C80 127.3(4) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 C64 118.3(4) . . ?
C62 C63 H63 120.9 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
N18 C69 H69 119.3 . . ?
N18 C69 C68 121.5(4) . . ?
C68 C69 H69 119.3 . . ?
C80 C81 H81 126.9 . . ?
C82 C81 C80 106.1(3) . . ?
C82 C81 H81 126.9 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 120.6(3) . . ?
N22 C82 C81 107.1(3) . . ?
C81 C82 C83 132.2(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.0(4) . . ?
C54 C53 H53 120.5 . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4A 120.7 . . ?
N18 C65 C64 113.9(3) . . ?
N18 C65 C66 123.0(4) . . ?
C66 C65 C64 123.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 H44 120.4 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0(4) . . ?
C39 C40 H40 120.0 . . ?
N19 C74 C75 113.6(3) . . ?
N19 C74 C73 120.9(4) . . ?
C73 C74 C75 125.5(4) . . ?
N19 C70 H70 119.1 . . ?
N19 C70 C71 121.8(4) . . ?
C71 C70 H70 119.1 . . ?
C51 C50 H50 120.8 . . ?
C49 C50 C51 118.3(4) . . ?
C49 C50 H50 120.8 . . ?
N20 C75 C74 112.5(3) . . ?
N20 C75 C76 118.3(4) . . ?
C76 C75 C74 129.1(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C83 C84 H84 121.3 . . ?
C85 C84 C83 117.4(5) . . ?
C85 C84 H84 121.3 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.7(4) . . ?
C48 C49 H49 119.7 . . ?
C21 C22 H22A 121.6 . . ?
C23 C22 C21 116.7(4) . . ?
C23 C22 H22A 121.6 . . ?
C65 C66 H66 121.0 . . ?
C67 C66 C65 117.9(4) . . ?
C67 C66 H66 121.0 . . ?
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 124.5(4) . . ?
C48 C47 H47 117.7 . . ?
C49 C48 C47 117.0(5) . . ?
C49 C48 H48 121.5 . . ?
C47 C48 H48 121.5 . . ?
N12 C46 H46 118.6 . . ?
N12 C46 C45 122.8(4) . . ?
C45 C46 H46 118.6 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0(4) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.1(4) . . ?
C68 C67 H67 120.0 . . ?
N25 C94 C93 176.7(14) . . ?
C74 C73 H73 120.7 . . ?
C72 C73 C74 118.7(4) . . ?
C72 C73 H73 120.7 . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.4(4) . . ?
C79 C78 C77 117.3(5) . . ?
C79 C78 H78 121.4 . . ?
C77 C78 H78 121.4 . . ?
C69 C68 H68 120.4 . . ?
C67 C68 C69 119.1(4) . . ?
C67 C68 H68 120.4 . . ?
C87 C86 H86 119.8 . . ?
C85 C86 C87 120.4(5) . . ?
C85 C86 H86 119.8 . . ?
N6 C23 C22 125.2(4) . . ?
N6 C23 H23 117.4 . . ?
C22 C23 H23 117.4 . . ?
C73 C72 H72 120.6 . . ?
C71 C72 C73 118.8(4) . . ?
C71 C72 H72 120.6 . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.3(4) . . ?
C77 C76 H76 119.8 . . ?
C70 C71 H71 119.2 . . ?
C72 C71 C70 121.6(5) . . ?
C72 C71 H71 119.2 . . ?
F9 B3 F12A 107.9(4) . . ?
F9 B3 F10B 105.5(6) . . ?
F11A B3 F9 114.0(6) . . ?
F11A B3 F12A 102.3(6) . . ?
F10A B3 F9 111.3(5) . . ?
F10A B3 F11A 112.4(7) . . ?
F10A B3 F12A 108.3(6) . . ?
F11B B3 F9 113.3(5) . . ?
F11B B3 F10B 93.5(8) . . ?
F12B B3 F9 117.1(7) . . ?
F12B B3 F11B 118.0(9) . . ?
F12B B3 F10B 105.1(10) . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A N24A 120.0 . . ?
N24A C92A H92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C92A C91A C90A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C90A C89A C88 120.0 . . ?
C88 C89A H89A 120.0 . . ?
C89A C88 C87 113.8(5) . . ?
N24A C88 C87 125.6(5) . . ?
N24A C88 C89A 120.0 . . ?
N24B C88 C87 117.3(4) . . ?
N24B C88 C89B 115.3(6) . . ?
C89B C88 C87 127.0(6) . . ?
C88 N24A C92A 120.0 . . ?
F4 B1 F2 109.5(4) . . ?
F4 B1 F1 104.5(4) . . ?
F1 B1 F2 109.7(5) . . ?
F3 B1 F2 110.5(4) . . ?
F3 B1 F4 115.5(5) . . ?
F3 B1 F1 106.9(5) . . ?
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 112.2(9) . . ?
F15A B4 F14A 119.8(6) . . ?
F15A B4 F16A 105.1(9) . . ?
F15A B4 F13B 86.3(10) . . ?
F13A B4 F14A 112.0(9) . . ?
F13A B4 F16A 103.2(8) . . ?
F14A B4 F16A 102.4(9) . . ?
F16B B4 F15A 125.8(11) . . ?
F16B B4 F13B 113.8(12) . . ?
F14B B4 F15A 104.9(12) . . ?
F14B B4 F13B 113.5(13) . . ?
F14B B4 F16B 110.6(13) . . ?
N28A C100 C99A 152(2) . . ?
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 168(2) . . ?
N27A C98A C97A 167(5) . . ?
F5A B2A F8A 108.9(11) . . ?
F5A B2A F7A 107.2(10) . . ?
F6A B2A F5A 116.9(6) . . ?
F6A B2A F8A 112.3(9) . . ?
F6A B2A F7A 110.8(9) . . ?
F6A B2A F7B 97.0(8) . . ?
F8A B2A F7A 99.1(8) . . ?
F6B B2A F6A 106.6(13) . . ?
F6B B2A F7B 105.5(10) . . ?
F8B B2A F6A 111.0(10) . . ?
F8B B2A F7B 102.1(14) . . ?
F8B B2A F6B 129.5(15) . . ?
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 121(3) . . ?
C88 N24B C92B 120.6(5) . . ?
N24B C92B H92B 117.3 . . ?
C91B C92B N24B 125.5(8) . . ?
C91B C92B H92B 117.3 . . ?
C89B C90B H90B 117.6 . . ?
C91B C90B H90B 117.6 . . ?
C91B C90B C89B 124.7(9) . . ?
C88 C89B H89B 119.6 . . ?
C90B C89B C88 120.9(9) . . ?
C90B C89B H89B 119.6 . . ?
C92B C91B H91B 123.7 . . ?
C90B C91B C92B 112.6(8) . . ?
C90B C91B H91B 123.7 . . ?
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 1.912(2) . ?
Fe0A N7 2.012(2) . ?
Fe0A N1 1.989(3) . ?
Fe0A N2 1.907(2) . ?
Fe0A N3 1.979(3) . ?
Fe0A N9 2.019(2) . ?
Fe0B N16 2.011(2) . ?
Fe0B N18 2.007(3) . ?
Fe0B N17 1.917(2) . ?
Fe0B N19 1.983(3) . ?
Fe0B N21 1.976(2) . ?
Fe0B N20 1.900(3) . ?
Fe0C N14 2.123(2) . ?
Fe0C N15 2.154(3) . ?
Fe0C N11 2.115(2) . ?
Fe0C N10 2.156(2) . ?
Fe0C N12 2.273(3) . ?
Fe0C N13 2.304(3) . ?
F2 B1 1.361(6) . ?
F4 B1 1.344(6) . ?
F9 B3 1.345(4) . ?
F1 B1 1.357(7) . ?
N8 C29 1.338(4) . ?
N8 C33 1.348(4) . ?
F3 B1 1.316(6) . ?
N7 C28 1.370(4) . ?
N7 C24 1.352(4) . ?
F11A B3 1.320(8) . ?
F15A B4 1.284(9) . ?
N1 C5 1.357(4) . ?
N1 C1 1.338(4) . ?
N2 C6 1.340(4) . ?
N2 C10 1.349(4) . ?
N14 C56 1.331(4) . ?
N14 C52 1.343(4) . ?
N4 H4 0.8600 . ?
N4 N3 1.330(3) . ?
N4 C13 1.346(4) . ?
N15 N16 1.341(3) . ?
N15 C57 1.370(4) . ?
F13A B4 1.344(11) . ?
N3 C11 1.361(3) . ?
N22 H22 0.8600 . ?
N22 N21 1.340(3) . ?
N22 C82 1.346(4) . ?
N11 C41 1.343(4) . ?
N11 C37 1.335(4) . ?
N5 C18 1.347(4) . ?
N5 C14 1.342(4) . ?
N16 C59 1.366(4) . ?
F14A B4 1.349(9) . ?
N10 N9 1.351(3) . ?
N10 C36 1.386(4) . ?
N18 C69 1.350(5) . ?
N18 C65 1.347(5) . ?
N9 C34 1.369(3) . ?
F10A B3 1.307(6) . ?
N17 C60 1.360(4) . ?
N17 C64 1.336(4) . ?
N19 C74 1.376(5) . ?
N19 C70 1.335(5) . ?
N21 C80 1.364(4) . ?
F12A B3 1.388(6) . ?
N23 C83 1.338(5) . ?
N23 C87 1.357(5) . ?
N20 C79 1.351(5) . ?
N20 C75 1.362(4) . ?
N12 C42 1.346(4) . ?
N12 C46 1.324(5) . ?
N13 C51 1.345(5) . ?
N13 C47 1.332(5) . ?
N26 C96 1.142(6) . ?
C11 C10 1.436(4) . ?
C11 C12 1.388(4) . ?
C6 C5 1.462(5) . ?
C6 C7 1.396(5) . ?
C10 C9 1.395(4) . ?
C29 C28 1.462(5) . ?
C29 C30 1.386(5) . ?
N6 C19 1.317(5) . ?
N6 C23 1.318(6) . ?
C18 C19 1.503(5) . ?
C18 C17 1.381(5) . ?
C28 C27 1.387(5) . ?
C34 C33 1.445(4) . ?
C34 C35 1.377(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.405(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.387(6) . ?
C83 C82 1.467(5) . ?
C83 C84 1.397(5) . ?
C33 C32 1.390(4) . ?
C57 C56 1.469(5) . ?
C57 C58 1.355(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(6) . ?
C19 C20 1.372(5) . ?
C14 C13 1.464(4) . ?
C14 C15 1.387(5) . ?
C56 C55 1.391(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.376(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.363(6) . ?
C96 C95 1.409(8) . ?
C41 C42 1.476(5) . ?
C41 C40 1.390(5) . ?
C51 C52 1.461(6) . ?
C51 C50 1.409(6) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.363(5) . ?
C87 C86 1.381(7) . ?
C87 C88 1.494(7) . ?
C59 C58 1.385(4) . ?
C59 C60 1.443(5) . ?
C58 H58 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.361(6) . ?
C5 C4 1.393(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(5) . ?
C36 C37 1.458(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(6) . ?
C52 C53 1.401(5) . ?
C37 C38 1.405(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(6) . ?
C60 C61 1.385(4) . ?
F16A B4 1.397(10) . ?
C80 C79 1.454(5) . ?
C80 C81 1.390(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.376(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(6) . ?
C8 H8 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.398(6) . ?
C42 C43 1.393(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.371(7) . ?
C64 C63 1.401(5) . ?
C64 C65 1.464(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.367(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(6) . ?
C79 C78 1.388(5) . ?
C63 H63 0.9300 . ?
C63 C62 1.374(6) . ?
C26 H26 0.9300 . ?
C69 H69 0.9300 . ?
C69 C68 1.394(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.369(5) . ?
C62 H62 0.9300 . ?
C53 H53 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C3 1.384(6) . ?
N25 C94 1.192(14) . ?
C65 C66 1.394(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.357(6) . ?
C3 H3 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.348(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.362(6) . ?
C74 C75 1.444(6) . ?
C74 C73 1.392(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.366(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.392(7) . ?
C75 C76 1.398(6) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C84 H84 0.9300 . ?
C84 C85 1.374(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.365(7) . ?
C22 H22A 0.9300 . ?
C22 C23 1.354(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.375(7) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.388(6) . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.385(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.367(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.381(7) . ?
C94 C93 1.404(14) . ?
C73 H73 0.9300 . ?
C73 C72 1.392(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.395(7) . ?
C77 C76 1.351(7) . ?
C78 H78 0.9300 . ?
C68 H68 0.9300 . ?
C86 H86 0.9300 . ?
C23 H23 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.330(8) . ?
C45 H45 0.9300 . ?
C76 H76 0.9300 . ?
C71 H71 0.9300 . ?
B3 F11B 1.332(9) . ?
B3 F10B 1.400(9) . ?
B3 F12B 1.274(8) . ?
C92A H92A 0.9300 . ?
C92A C91A 1.3900 . ?
C92A N24A 1.3900 . ?
C91A H91A 0.9300 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9300 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9300 . ?
C89A C88 1.3900 . ?
C88 N24A 1.3900 . ?
C88 N24B 1.354(7) . ?
C88 C89B 1.391(9) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
B4 F13B 1.415(12) . ?
B4 F16B 1.267(12) . ?
B4 F14B 1.231(17) . ?
N28A C100 1.124(8) . ?
C100 C99A 1.456(9) . ?
C99A H99A 0.9600 . ?
C99A H99B 0.9600 . ?
C99A H99C 0.9600 . ?
N27B C98B 1.141(8) . ?
C98B C97B 1.445(9) . ?
N27A C98A 1.144(9) . ?
C98A C97A 1.462(10) . ?
F5A B2A 1.326(10) . ?
F6A B2A 1.285(7) . ?
F8A B2A 1.348(13) . ?
F7A B2A 1.433(13) . ?
B2A F7B 1.633(18) . ?
B2A F6B 1.275(17) . ?
B2A F8B 1.265(13) . ?
C99B H99D 0.9600 . ?
C99B H99E 0.9600 . ?
C99B H99F 0.9600 . ?
C99B C1A 1.125(18) . ?
C1A N28B 1.51(2) . ?
N24B C92B 1.357(9) . ?
C92B H92B 0.9300 . ?
C92B C91B 1.355(10) . ?
C90B H90B 0.9300 . ?
C90B C89B 1.352(11) . ?
C90B C91B 1.345(12) . ?
C89B H89B 0.9300 . ?
C91B H91B 0.9300 . ?
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 1.7(4) . . . . ?
Fe0A N8 C29 C30 178.0(2) . . . . ?
Fe0A N8 C33 C34 0.0(3) . . . . ?
Fe0A N8 C33 C32 -178.9(2) . . . . ?
Fe0A N7 C28 C29 -5.7(3) . . . . ?
Fe0A N7 C28 C27 173.6(3) . . . . ?
Fe0A N7 C24 C25 -174.1(3) . . . . ?
Fe0A N1 C5 C6 -7.0(3) . . . . ?
Fe0A N1 C5 C4 174.5(3) . . . . ?
Fe0A N1 C1 C2 -175.2(3) . . . . ?
Fe0A N2 C6 C5 -8.6(3) . . . . ?
Fe0A N2 C6 C7 168.3(3) . . . . ?
Fe0A N2 C10 C11 8.7(3) . . . . ?
Fe0A N2 C10 C9 -166.9(2) . . . . ?
Fe0A N3 C11 C10 -5.8(3) . . . . ?
Fe0A N3 C11 C12 173.67(18) . . . . ?
Fe0A N9 C34 C33 -13.2(3) . . . . ?
Fe0A N9 C34 C35 166.0(2) . . . . ?
Fe0B N16 C59 C58 165.64(18) . . . . ?
Fe0B N16 C59 C60 -12.7(3) . . . . ?
Fe0B N18 C69 C68 -174.4(3) . . . . ?
Fe0B N18 C65 C64 -5.4(3) . . . . ?
Fe0B N18 C65 C66 175.7(3) . . . . ?
Fe0B N17 C60 C59 0.3(3) . . . . ?
Fe0B N17 C60 C61 -179.0(2) . . . . ?
Fe0B N17 C64 C63 178.7(2) . . . . ?
Fe0B N17 C64 C65 1.7(3) . . . . ?
Fe0B N19 C74 C75 -6.6(3) . . . . ?
Fe0B N19 C74 C73 173.9(3) . . . . ?
Fe0B N19 C70 C71 -174.4(3) . . . . ?
Fe0B N21 C80 C79 -6.1(3) . . . . ?
Fe0B N21 C80 C81 172.6(2) . . . . ?
Fe0B N20 C79 C80 9.0(3) . . . . ?
Fe0B N20 C79 C78 -168.9(3) . . . . ?
Fe0B N20 C75 C74 -7.0(3) . . . . ?
Fe0B N20 C75 C76 169.2(3) . . . . ?
Fe0C N14 C56 C57 -13.4(3) . . . . ?
Fe0C N14 C56 C55 163.7(3) . . . . ?
Fe0C N14 C52 C51 15.1(4) . . . . ?
Fe0C N14 C52 C53 -163.7(3) . . . . ?
Fe0C N15 N16 Fe0B 27.0(4) . . . . ?
Fe0C N15 N16 C59 -170.1(2) . . . . ?
Fe0C N15 C57 C56 -6.6(3) . . . . ?
Fe0C N15 C57 C58 173.55(19) . . . . ?
Fe0C N11 C41 C42 16.3(4) . . . . ?
Fe0C N11 C41 C40 -163.3(3) . . . . ?
Fe0C N11 C37 C36 -13.0(3) . . . . ?
Fe0C N11 C37 C38 164.8(3) . . . . ?
Fe0C N10 N9 Fe0A 32.2(4) . . . . ?
Fe0C N10 N9 C34 -165.3(2) . . . . ?
Fe0C N10 C36 C35 169.8(2) . . . . ?
Fe0C N10 C36 C37 -9.9(3) . . . . ?
Fe0C N12 C42 C41 -2.4(4) . . . . ?
Fe0C N12 C42 C43 -179.6(3) . . . . ?
Fe0C N12 C46 C45 179.8(3) . . . . ?
Fe0C N13 C51 C52 5.7(4) . . . . ?
Fe0C N13 C51 C50 -173.0(3) . . . . ?
Fe0C N13 C47 C48 171.0(4) . . . . ?
N8 C29 C28 N7 2.8(4) . . . . ?
N8 C29 C28 C27 -176.4(3) . . . . ?
N8 C29 C30 C31 1.0(5) . . . . ?
N8 C33 C32 C31 0.8(5) . . . . ?
N7 C28 C27 C26 1.7(6) . . . . ?
N7 C24 C25 C26 0.5(6) . . . . ?
N1 C5 C4 C3 2.1(6) . . . . ?
N1 C1 C2 C3 0.4(6) . . . . ?
N2 C6 C5 N1 9.9(4) . . . . ?
N2 C6 C5 C4 -171.6(3) . . . . ?
N2 C6 C7 C8 -1.6(5) . . . . ?
N2 C10 C9 C8 -1.0(5) . . . . ?
N14 C56 C55 C54 0.2(5) . . . . ?
N14 C52 C53 C54 0.9(6) . . . . ?
N4 N3 C11 C10 179.2(2) . . . . ?
N4 N3 C11 C12 -1.4(3) . . . . ?
N15 N16 C59 C58 -2.1(3) . . . . ?
N15 N16 C59 C60 179.6(2) . . . . ?
N15 C57 C56 N14 13.3(4) . . . . ?
N15 C57 C56 C55 -163.8(3) . . . . ?
N15 C57 C58 C59 -0.4(3) . . . . ?
N3 N4 C13 C14 179.7(2) . . . . ?
N3 N4 C13 C12 -0.5(3) . . . . ?
N3 C11 C10 N2 -1.5(3) . . . . ?
N3 C11 C10 C9 173.8(3) . . . . ?
N3 C11 C12 C13 1.1(3) . . . . ?
N22 N21 C80 C79 179.3(2) . . . . ?
N22 N21 C80 C81 -1.9(3) . . . . ?
N11 C41 C42 N12 -8.2(4) . . . . ?
N11 C41 C42 C43 168.9(3) . . . . ?
N11 C41 C40 C39 -0.2(6) . . . . ?
N11 C37 C38 C39 -1.6(6) . . . . ?
N5 C18 C19 N6 -8.7(5) . . . . ?
N5 C18 C19 C20 170.4(3) . . . . ?
N5 C18 C17 C16 0.4(6) . . . . ?
N5 C14 C13 N4 30.6(4) . . . . ?
N5 C14 C13 C12 -149.1(3) . . . . ?
N5 C14 C15 C16 -2.0(5) . . . . ?
N16 N15 C57 C56 179.1(2) . . . . ?
N16 N15 C57 C58 -0.8(3) . . . . ?
N16 C59 C58 C57 1.5(3) . . . . ?
N16 C59 C60 N17 8.4(3) . . . . ?
N16 C59 C60 C61 -172.4(3) . . . . ?
N10 N9 C34 C33 179.4(2) . . . . ?
N10 N9 C34 C35 -1.5(3) . . . . ?
N10 C36 C37 N11 15.3(4) . . . . ?
N10 C36 C37 C38 -162.4(3) . . . . ?
N18 C69 C68 C67 -1.1(7) . . . . ?
N18 C65 C66 C67 -0.3(6) . . . . ?
N9 N10 C36 C35 -1.0(3) . . . . ?
N9 N10 C36 C37 179.2(2) . . . . ?
N9 C34 C33 N8 8.9(4) . . . . ?
N9 C34 C33 C32 -172.3(3) . . . . ?
N9 C34 C35 C36 0.8(3) . . . . ?
N17 C60 C61 C62 0.2(5) . . . . ?
N17 C64 C63 C62 0.2(5) . . . . ?
N17 C64 C65 N18 2.5(4) . . . . ?
N17 C64 C65 C66 -178.5(3) . . . . ?
N19 C74 C75 N20 8.6(4) . . . . ?
N19 C74 C75 C76 -167.0(4) . . . . ?
N19 C74 C73 C72 -0.3(5) . . . . ?
N19 C70 C71 C72 2.8(7) . . . . ?
N21 N22 C82 C83 -179.0(3) . . . . ?
N21 N22 C82 C81 -0.3(3) . . . . ?
N21 C80 C79 N20 -1.4(4) . . . . ?
N21 C80 C79 C78 176.3(3) . . . . ?
N21 C80 C81 C82 1.7(3) . . . . ?
N23 C83 C82 N22 31.5(4) . . . . ?
N23 C83 C82 C81 -146.7(4) . . . . ?
N23 C83 C84 C85 -2.5(6) . . . . ?
N23 C87 C86 C85 -1.9(8) . . . . ?
N23 C87 C88 C89A 145.6(7) . . . . ?
N23 C87 C88 N24A -43.5(9) . . . . ?
N23 C87 C88 N24B 0.1(7) . . . . ?
N23 C87 C88 C89B 173.2(8) . . . . ?
N20 C79 C78 C77 0.1(5) . . . . ?
N20 C75 C76 C77 -0.4(6) . . . . ?
N12 C42 C43 C44 0.8(6) . . . . ?
N12 C46 C45 C44 -1.7(7) . . . . ?
N13 C51 C52 N14 -13.2(5) . . . . ?
N13 C51 C52 C53 165.5(4) . . . . ?
N13 C51 C50 C49 1.4(7) . . . . ?
N13 C47 C48 C49 0.7(8) . . . . ?
C11 C10 C9 C8 -175.9(3) . . . . ?
C11 C12 C13 N4 -0.3(3) . . . . ?
C11 C12 C13 C14 179.4(3) . . . . ?
C6 N2 C10 C11 176.3(2) . . . . ?
C6 N2 C10 C9 0.7(4) . . . . ?
C6 C5 C4 C3 -176.2(4) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C10 N2 C6 C5 -176.3(2) . . . . ?
C10 N2 C6 C7 0.6(4) . . . . ?
C10 C11 C12 C13 -179.7(3) . . . . ?
C10 C9 C8 C7 -0.1(6) . . . . ?
C29 N8 C33 C34 177.4(3) . . . . ?
C29 N8 C33 C32 -1.4(4) . . . . ?
C29 C28 C27 C26 -179.1(4) . . . . ?
C29 C30 C31 C32 -1.6(6) . . . . ?
N6 C19 C20 C21 -4.0(7) . . . . ?
C18 N5 C14 C13 -177.6(3) . . . . ?
C18 N5 C14 C15 2.3(4) . . . . ?
C18 C19 C20 C21 176.9(4) . . . . ?
C18 C17 C16 C15 -0.1(6) . . . . ?
C28 N7 C24 C25 1.3(5) . . . . ?
C28 C29 C30 C31 176.7(3) . . . . ?
C28 C27 C26 C25 0.2(7) . . . . ?
C34 C33 C32 C31 -177.9(3) . . . . ?
C34 C35 C36 N10 0.1(3) . . . . ?
C34 C35 C36 C37 179.9(3) . . . . ?
C24 N7 C28 C29 178.3(3) . . . . ?
C24 N7 C28 C27 -2.4(5) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
C83 N23 C87 C86 -0.5(6) . . . . ?
C83 N23 C87 C88 179.2(3) . . . . ?
C83 C84 C85 C86 -0.1(8) . . . . ?
C33 N8 C29 C28 -175.8(3) . . . . ?
C33 N8 C29 C30 0.5(5) . . . . ?
C33 C34 C35 C36 179.8(3) . . . . ?
C33 C32 C31 C30 0.8(6) . . . . ?
C57 N15 N16 Fe0B -161.1(2) . . . . ?
C57 N15 N16 C59 1.8(3) . . . . ?
C57 C56 C55 C54 177.0(3) . . . . ?
C30 C29 C28 N7 -173.2(3) . . . . ?
C30 C29 C28 C27 7.6(6) . . . . ?
C19 N6 C23 C22 -2.5(11) . . . . ?
C19 C18 C17 C16 179.5(4) . . . . ?
C19 C20 C21 C22 3.0(7) . . . . ?
C14 N5 C18 C19 179.4(3) . . . . ?
C14 N5 C18 C17 -1.5(5) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C56 N14 C52 C51 -179.7(3) . . . . ?
C56 N14 C52 C53 1.6(5) . . . . ?
C56 C57 C58 C59 179.7(3) . . . . ?
C56 C55 C54 C53 2.3(6) . . . . ?
C12 C11 C10 N2 179.3(3) . . . . ?
C12 C11 C10 C9 -5.5(5) . . . . ?
C13 N4 N3 Fe0A -171.9(2) . . . . ?
C13 N4 N3 C11 1.2(3) . . . . ?
C13 C14 C15 C16 177.9(3) . . . . ?
C41 N11 C37 C36 -178.1(3) . . . . ?
C41 N11 C37 C38 -0.3(5) . . . . ?
C41 C42 C43 C44 -176.1(4) . . . . ?
C41 C40 C39 C38 -1.7(7) . . . . ?
C51 N13 C47 C48 -2.1(7) . . . . ?
C51 C52 C53 C54 -177.8(4) . . . . ?
C51 C50 C49 C48 -2.8(9) . . . . ?
C35 C34 C33 N8 -170.0(3) . . . . ?
C35 C34 C33 C32 8.8(6) . . . . ?
C35 C36 C37 N11 -164.4(3) . . . . ?
C35 C36 C37 C38 17.9(6) . . . . ?
C87 N23 C83 C82 -176.0(3) . . . . ?
C87 N23 C83 C84 2.8(5) . . . . ?
C87 C88 N24A C92A -170.4(6) . . . . ?
C87 C88 N24B C92B 177.7(8) . . . . ?
C87 C88 C89B C90B -176.4(9) . . . . ?
C59 C60 C61 C62 -178.9(3) . . . . ?
C58 C57 C56 N14 -166.9(3) . . . . ?
C58 C57 C56 C55 16.1(5) . . . . ?
C58 C59 C60 N17 -169.4(3) . . . . ?
C58 C59 C60 C61 9.8(5) . . . . ?
C20 C21 C22 C23 -1.7(9) . . . . ?
C5 N1 C1 C2 1.0(5) . . . . ?
C5 C6 C7 C8 174.8(3) . . . . ?
C5 C4 C3 C2 -0.7(7) . . . . ?
C21 C22 C23 N6 1.6(11) . . . . ?
C1 N1 C5 C6 176.3(3) . . . . ?
C1 N1 C5 C4 -2.2(5) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C36 N10 N9 Fe0A -161.1(2) . . . . ?
C36 N10 N9 C34 1.5(3) . . . . ?
C36 C37 C38 C39 176.0(3) . . . . ?
C7 C6 C5 N1 -166.7(3) . . . . ?
C7 C6 C5 C4 11.7(6) . . . . ?
C52 N14 C56 C57 -179.2(3) . . . . ?
C52 N14 C56 C55 -2.1(5) . . . . ?
C52 C51 C50 C49 -177.3(5) . . . . ?
C37 N11 C41 C42 -179.1(3) . . . . ?
C37 N11 C41 C40 1.2(5) . . . . ?
C37 C38 C39 C40 2.6(7) . . . . ?
C60 N17 C64 C63 1.3(4) . . . . ?
C60 N17 C64 C65 -175.7(2) . . . . ?
C60 C59 C58 C57 179.5(3) . . . . ?
C60 C61 C62 C63 1.3(5) . . . . ?
C80 C79 C78 C77 -177.5(3) . . . . ?
C80 C81 C82 N22 -0.8(3) . . . . ?
C80 C81 C82 C83 177.5(3) . . . . ?
C15 C14 C13 N4 -149.3(3) . . . . ?
C15 C14 C13 C12 31.0(5) . . . . ?
C55 C54 C53 C52 -2.8(7) . . . . ?
C42 N12 C46 C45 2.1(6) . . . . ?
C42 C41 C40 C39 -179.8(4) . . . . ?
C42 C43 C44 C45 -0.5(7) . . . . ?
C64 N17 C60 C59 177.7(2) . . . . ?
C64 N17 C60 C61 -1.5(4) . . . . ?
C64 C63 C62 C61 -1.5(5) . . . . ?
C64 C65 C66 C67 -179.2(4) . . . . ?
C43 C44 C45 C46 0.9(7) . . . . ?
C79 N20 C75 C74 -175.7(3) . . . . ?
C79 N20 C75 C76 0.5(5) . . . . ?
C79 C80 C81 C82 -180.0(4) . . . . ?
C63 C64 C65 N18 -174.3(3) . . . . ?
C63 C64 C65 C66 4.7(5) . . . . ?
C69 N18 C65 C64 178.8(3) . . . . ?
C69 N18 C65 C66 -0.1(5) . . . . ?
C81 C80 C79 N20 -179.7(3) . . . . ?
C81 C80 C79 C78 -1.9(6) . . . . ?
C82 N22 N21 Fe0B -171.0(2) . . . . ?
C82 N22 N21 C80 1.4(3) . . . . ?
C82 C83 C84 C85 176.2(4) . . . . ?
C65 N18 C69 C68 0.9(5) . . . . ?
C65 C64 C63 C62 176.7(3) . . . . ?
C65 C66 C67 C68 0.1(7) . . . . ?
C17 C18 C19 N6 172.2(4) . . . . ?
C17 C18 C19 C20 -8.7(5) . . . . ?
C40 C41 C42 N12 171.4(4) . . . . ?
C40 C41 C42 C43 -11.5(6) . . . . ?
C74 N19 C70 C71 0.3(5) . . . . ?
C74 C75 C76 C77 175.0(4) . . . . ?
C74 C73 C72 C71 3.3(7) . . . . ?
C70 N19 C74 C75 178.0(3) . . . . ?
C70 N19 C74 C73 -1.4(5) . . . . ?
C50 C51 C52 N14 165.6(4) . . . . ?
C50 C51 C52 C53 -15.7(6) . . . . ?
C50 C49 C48 C47 1.7(9) . . . . ?
C75 N20 C79 C80 177.6(3) . . . . ?
C75 N20 C79 C78 -0.3(5) . . . . ?
C75 C74 C73 C72 -179.8(4) . . . . ?
C84 C83 C82 N22 -147.3(3) . . . . ?
C84 C83 C82 C81 34.5(6) . . . . ?
C84 C85 C86 C87 2.2(9) . . . . ?
C66 C67 C68 C69 0.6(7) . . . . ?
C47 N13 C51 C52 179.7(4) . . . . ?
C47 N13 C51 C50 0.9(6) . . . . ?
C46 N12 C42 C41 175.6(3) . . . . ?
C46 N12 C42 C43 -1.6(5) . . . . ?
C73 C74 C75 N20 -171.9(3) . . . . ?
C73 C74 C75 C76 12.4(6) . . . . ?
C73 C72 C71 C70 -4.6(7) . . . . ?
C78 C77 C76 C75 0.2(7) . . . . ?
C86 C87 C88 C89A -34.6(9) . . . . ?
C86 C87 C88 N24A 136.3(8) . . . . ?
C86 C87 C88 N24B 179.8(7) . . . . ?
C86 C87 C88 C89B -7.0(10) . . . . ?
C23 N6 C19 C18 -177.2(5) . . . . ?
C23 N6 C19 C20 3.7(8) . . . . ?
C76 C77 C78 C79 -0.1(7) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 171.5(6) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 178.3(5) . . . . ?
C88 N24B C92B C91B 0.9(16) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -3.2(15) . . . . ?
N24B C92B C91B C90B -5.8(17) . . . . ?
C89B C88 N24B C92B 3.8(13) . . . . ?
C89B C90B C91B C92B 6(2) . . . . ?
C91B C90B C89B C88 -2(2) . . . . ?
