#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713880.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_7713880
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             2023-06-16
_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                90.48(3)
_cell_angle_beta                 95.68(3)
_cell_angle_gamma                109.09(3)
_cell_formula_units_Z            2
_cell_length_a                   14.230(3)
_cell_length_b                   14.620(3)
_cell_length_c                   24.840(5)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    300
_cell_measurement_theta_max      22.612
_cell_measurement_theta_min      1.328
_cell_volume                     4855(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      300
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_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  0.0156
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.908
_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            65718
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.612
_diffrn_reflns_theta_min         1.328
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.491
_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         0.996
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0015(6)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         17611
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0669
_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)+(0.1697P)²+0.2523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14150
_reflns_number_total             17611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_300k
_cod_original_cell_volume        4855.0(19)
_cod_database_code               7713880
_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) 0.42962(3) 0.14930(2) 0.09214(15) Uani 1 1 d . . . . .
Fe0B Fe 0.24328(3) 0.57589(3) 0.37559(2) 0.09390(16) Uani 1 1 d . . . . .
Fe0C Fe 0.09910(3) 0.30610(3) 0.26608(2) 0.09701(16) Uani 1 1 d . . . . .
F2 F 0.1478(3) 0.0546(3) 0.43240(13) 0.1818(11) Uani 1 1 d . . . . .
F4 F 0.1830(3) 0.0306(3) 0.51839(15) 0.1936(13) Uani 1 1 d . . . . .
F9 F 0.7224(3) 0.3119(3) 0.43267(14) 0.1981(15) Uani 1 1 d D . . . .
F1 F 0.3023(3) 0.1117(3) 0.4744(2) 0.2186(17) Uani 1 1 d . . . . .
N8 N 0.3373(2) 0.54443(18) 0.11171(9) 0.0984(6) Uani 1 1 d . . . . .
F3 F 0.1945(5) 0.1787(3) 0.4898(2) 0.254(2) Uani 1 1 d . . . . .
N7 N 0.4562(2) 0.4496(2) 0.11068(10) 0.1035(7) Uani 1 1 d . . . . .
F11A F 0.6019(11) 0.2727(7) 0.3635(5) 0.238(6) Uani 0.6 1 d D . P A 1
F15A F 0.5758(6) 0.1837(6) 0.1315(4) 0.324(4) Uani 1 1 d . . . . .
N1 N 0.2443(2) 0.3326(2) 0.09408(11) 0.1040(7) Uani 1 1 d . . . . .
N2 N 0.3411(2) 0.31391(17) 0.18128(10) 0.0993(6) Uani 1 1 d . . . . .
N14 N 0.1665(2) 0.19661(18) 0.27676(12) 0.1066(7) Uani 1 1 d . . . . .
N4 N 0.47149(19) 0.57067(18) 0.24146(10) 0.0962(6) Uani 1 1 d . . . . .
H4 H 0.464187 0.624158 0.231109 0.115 Uiso 1 1 calc R U . . .
N15 N 0.22355(18) 0.37092(18) 0.32657(10) 0.0949(6) Uani 1 1 d . . . . .
F13A F 0.7237(9) 0.2459(8) 0.1069(6) 0.274(6) Uani 0.7 1 d D . P B 1
N3 N 0.42311(19) 0.48429(18) 0.21642(9) 0.0946(6) Uani 1 1 d . . . . .
N22 N 0.35103(19) 0.68989(18) 0.28152(10) 0.0970(6) Uani 1 1 d . . . . .
H22 H 0.411515 0.693092 0.291962 0.116 Uiso 1 1 calc R U . . .
N11 N -0.02826(19) 0.3508(2) 0.25427(11) 0.1039(7) Uani 1 1 d . . . . .
N5 N 0.55883(19) 0.72199(19) 0.32334(10) 0.1004(6) Uani 1 1 d . . . . .
N16 N 0.27230(17) 0.45617(18) 0.35283(10) 0.0927(5) Uani 1 1 d . . . . .
F14A F 0.6523(8) 0.0851(5) 0.0962(5) 0.246(3) Uani 0.7 1 d D . P B 1
N10 N 0.13375(18) 0.40476(18) 0.20101(10) 0.0950(6) Uani 1 1 d . . . . .
N18 N 0.2630(2) 0.7042(2) 0.41266(11) 0.1073(7) Uani 1 1 d . . . . .
N9 N 0.21071(19) 0.45141(18) 0.17323(9) 0.0937(5) Uani 1 1 d . . . . .
F10A F 0.5988(7) 0.3706(10) 0.4300(3) 0.197(3) Uani 0.6 1 d D . P A 1
N17 N 0.37506(18) 0.60325(19) 0.41279(10) 0.0975(6) Uani 1 1 d . . . . .
N19 N 0.1679(2) 0.4995(2) 0.43235(12) 0.1089(7) Uani 1 1 d . . . . .
N21 N 0.27189(18) 0.64215(18) 0.30717(10) 0.0968(6) Uani 1 1 d . . . . .
F12A F 0.7073(4) 0.4133(8) 0.3702(4) 0.204(3) Uani 0.6 1 d D . P A 1
N23 N 0.4777(2) 0.7567(2) 0.19817(12) 0.1150(8) Uani 1 1 d . . . . .
N20 N 0.11074(19) 0.5588(2) 0.34413(12) 0.1069(7) Uani 1 1 d . . . . .
N12 N -0.0006(2) 0.2390(2) 0.33104(13) 0.1144(8) Uani 1 1 d . . . . .
N13 N 0.0122(3) 0.1799(2) 0.20568(15) 0.1244(9) Uani 1 1 d . . . . .
N26 N -0.1291(4) 0.5029(5) 0.0424(2) 0.1817(18) Uani 1 1 d . . . . .
C11 C 0.4539(2) 0.4196(2) 0.24586(12) 0.0997(7) Uani 1 1 d . . . . .
C6 C 0.2949(3) 0.2286(2) 0.15436(15) 0.1133(9) Uani 1 1 d . . . . .
C10 C 0.4083(3) 0.3209(2) 0.22561(12) 0.1003(7) Uani 1 1 d . . . . .
C29 C 0.4122(3) 0.5866(3) 0.08254(13) 0.1082(8) Uani 1 1 d . . . . .
N6 N 0.4901(3) 0.8735(3) 0.3250(2) 0.1652(17) Uani 1 1 d . . . . .
C18 C 0.6155(3) 0.8015(3) 0.35264(14) 0.1073(8) Uani 1 1 d . . . . .
C28 C 0.4837(3) 0.5334(3) 0.08272(14) 0.1100(9) Uani 1 1 d . . . . .
C34 C 0.1861(3) 0.5217(2) 0.14501(12) 0.0989(7) Uani 1 1 d . . . . .
C24 C 0.5164(3) 0.3937(3) 0.11228(15) 0.1202(10) Uani 1 1 d . . . . .
H24 H 0.498036 0.336155 0.130445 0.144 Uiso 1 1 calc R U . . .
C9 C 0.4312(3) 0.2403(3) 0.24353(17) 0.1216(10) Uani 1 1 d . . . . .
H9 H 0.477734 0.244959 0.273337 0.146 Uiso 1 1 calc R U . . .
C83 C 0.3997(3) 0.7869(2) 0.20258(14) 0.1168(10) Uani 1 1 d . . . . .
C33 C 0.2615(3) 0.5799(2) 0.11325(12) 0.1033(8) Uani 1 1 d . . . . .
C57 C 0.2787(2) 0.3111(2) 0.34001(13) 0.1002(7) Uani 1 1 d . . . . .
C30 C 0.4155(3) 0.6680(3) 0.05404(15) 0.1239(11) Uani 1 1 d . . . . .
H30 H 0.468363 0.697063 0.033958 0.149 Uiso 1 1 calc R U . . .
C19 C 0.5732(3) 0.8827(3) 0.35594(15) 0.1120(9) Uani 1 1 d . . . . .
C14 C 0.5939(2) 0.6470(3) 0.31874(13) 0.1036(8) Uani 1 1 d . . . . .
C56 C 0.2389(3) 0.2106(2) 0.31680(14) 0.1075(8) Uani 1 1 d . . . . .
C12 C 0.5230(3) 0.4663(2) 0.28825(13) 0.1044(8) Uani 1 1 d . . . . .
H12 H 0.556097 0.438430 0.313885 0.125 Uiso 1 1 calc R U . . .
C32 C 0.2612(3) 0.6633(3) 0.08536(15) 0.1203(10) Uani 1 1 d . . . . .
H32 H 0.209643 0.688860 0.087005 0.144 Uiso 1 1 calc R U . . .
C13 C 0.5332(2) 0.5636(2) 0.28499(12) 0.0992(7) Uani 1 1 d . . . . .
C27 C 0.5714(4) 0.5612(4) 0.05838(17) 0.1334(13) Uani 1 1 d . . . . .
H27 H 0.589269 0.618742 0.040218 0.160 Uiso 1 1 calc R U . . .
C96 C -0.1082(4) 0.4342(5) 0.0395(2) 0.1482(15) Uani 1 1 d . . . . .
C41 C -0.1099(3) 0.3074(3) 0.27940(16) 0.1158(9) Uani 1 1 d . . . . .
C51 C 0.0439(3) 0.1027(3) 0.20874(19) 0.1273(11) Uani 1 1 d . . . . .
C31 C 0.3384(4) 0.7052(3) 0.05605(17) 0.1355(13) Uani 1 1 d . . . . .
H31 H 0.339351 0.759968 0.036993 0.163 Uiso 1 1 calc R U . . .
C35 C 0.0912(3) 0.5190(3) 0.15320(13) 0.1078(8) Uani 1 1 d . . . . .
H35 H 0.056254 0.558236 0.138383 0.129 Uiso 1 1 calc R U . . .
C87 C 0.5500(4) 0.8101(3) 0.16934(18) 0.1384(14) Uani 1 1 d . . . . .
C59 C 0.3574(2) 0.4494(2) 0.38078(12) 0.0988(7) Uani 1 1 d . . . . .
C58 C 0.3609(3) 0.3564(3) 0.37394(13) 0.1066(8) Uani 1 1 d . . . . .
H58 H 0.409037 0.331266 0.389276 0.128 Uiso 1 1 calc R U . . .
C20 C 0.6180(4) 0.9624(3) 0.39048(19) 0.1365(13) Uani 1 1 d . . . . .
H20 H 0.674178 0.965823 0.414032 0.164 Uiso 1 1 calc R U . . .
C5 C 0.2317(3) 0.2390(3) 0.10647(15) 0.1141(9) Uani 1 1 d . . . . .
C21 C 0.5793(4) 1.0366(3) 0.3900(2) 0.1476(15) Uani 1 1 d . . . . .
H21 H 0.611005 1.092496 0.411699 0.177 Uiso 1 1 calc R U . . .
C1 C 0.1941(3) 0.3504(3) 0.04931(15) 0.1151(9) Uani 1 1 d . . . . .
H1 H 0.203669 0.414389 0.040849 0.138 Uiso 1 1 calc R U . . .
C36 C 0.0591(2) 0.4454(2) 0.18818(13) 0.1027(8) Uani 1 1 d . . . . .
C7 C 0.3125(4) 0.1445(3) 0.17113(19) 0.1297(12) Uani 1 1 d . . . . .
H7 H 0.278604 0.085022 0.153159 0.156 Uiso 1 1 calc R U . . .
C52 C 0.1222(3) 0.1081(3) 0.25229(17) 0.1203(10) Uani 1 1 d . . . . .
C37 C -0.0337(3) 0.4065(3) 0.21233(14) 0.1075(8) Uani 1 1 d . . . . .
C25 C 0.6049(3) 0.4201(4) 0.08744(19) 0.1419(14) Uani 1 1 d . . . . .
H25 H 0.644790 0.380745 0.088961 0.170 Uiso 1 1 calc R U . . .
C60 C 0.4208(2) 0.5350(3) 0.41174(12) 0.1007(7) Uani 1 1 d . . . . .
F16A F 0.5966(11) 0.1789(11) 0.0486(5) 0.343(7) Uani 0.7 1 d D . P B 1
C80 C 0.1909(2) 0.6548(3) 0.27726(13) 0.1056(8) Uani 1 1 d . . . . .
C61 C 0.5154(3) 0.5527(3) 0.43921(15) 0.1176(10) Uani 1 1 d . . . . .
H61 H 0.546904 0.506160 0.438935 0.141 Uiso 1 1 calc R U . . .
C15 C 0.6854(3) 0.6491(3) 0.34464(17) 0.1223(10) Uani 1 1 d . . . . .
H15 H 0.707913 0.596374 0.341947 0.147 Uiso 1 1 calc R U . . .
C8 C 0.3820(4) 0.1525(3) 0.2153(2) 0.1355(13) Uani 1 1 d . . . . .
H8 H 0.396228 0.097490 0.226583 0.163 Uiso 1 1 calc R U . . .
C55 C 0.2720(3) 0.1372(3) 0.33632(18) 0.1276(11) Uani 1 1 d . . . . .
H55 H 0.323506 0.148971 0.364317 0.153 Uiso 1 1 calc R U . . .
C42 C -0.0919(3) 0.2500(3) 0.32558(17) 0.1165(10) Uani 1 1 d . . . . .
C54 C 0.2250(4) 0.0442(3) 0.3123(2) 0.1440(15) Uani 1 1 d . . . . .
H54 H 0.242751 -0.007819 0.325571 0.173 Uiso 1 1 calc R U . . .
C64 C 0.4197(3) 0.6875(3) 0.44048(13) 0.1088(8) Uani 1 1 d . . . . .
C43 C -0.1597(3) 0.2143(3) 0.36305(18) 0.1292(12) Uani 1 1 d . . . . .
H43 H -0.221554 0.223734 0.359202 0.155 Uiso 1 1 calc R U . . .
C2 C 0.1290(3) 0.2778(4) 0.01532(19) 0.1361(13) Uani 1 1 d . . . . .
H2 H 0.096143 0.292643 -0.015934 0.163 Uiso 1 1 calc R U . . .
C38 C -0.1240(3) 0.4195(4) 0.19299(18) 0.1310(12) Uani 1 1 d . . . . .
H38 H -0.127391 0.457906 0.163694 0.157 Uiso 1 1 calc R U . . .
C79 C 0.0975(3) 0.6064(3) 0.29956(16) 0.1151(10) Uani 1 1 d . . . . .
C63 C 0.5148(3) 0.7089(3) 0.46865(15) 0.1247(11) Uani 1 1 d . . . . .
H63 H 0.545434 0.767638 0.488011 0.150 Uiso 1 1 calc R U . . .
C26 C 0.6320(3) 0.5057(4) 0.06058(19) 0.1401(14) Uani 1 1 d . . . . .
H26 H 0.690997 0.525221 0.044196 0.168 Uiso 1 1 calc R U . . .
C69 C 0.1981(3) 0.7534(3) 0.41046(17) 0.1253(11) Uani 1 1 d . . . . .
H69 H 0.134346 0.724284 0.392619 0.150 Uiso 1 1 calc R U . . .
C81 C 0.2231(3) 0.7121(3) 0.23438(15) 0.1159(10) Uani 1 1 d . . . . .
H81 H 0.183521 0.732948 0.208538 0.139 Uiso 1 1 calc R U . . .
C62 C 0.5614(3) 0.6404(3) 0.46681(16) 0.1241(11) Uani 1 1 d . . . . .
H62 H 0.625406 0.653598 0.484567 0.149 Uiso 1 1 calc R U . . .
C82 C 0.3241(3) 0.7323(2) 0.23731(14) 0.1061(8) Uani 1 1 d . . . . .
C53 C 0.1527(4) 0.0299(3) 0.2693(2) 0.1419(14) Uani 1 1 d . . . . .
H53 H 0.124334 -0.030756 0.251615 0.170 Uiso 1 1 calc R U . . .
C4 C 0.1648(4) 0.1624(3) 0.0741(2) 0.1388(13) Uani 1 1 d . . . . .
H4A H 0.155186 0.098588 0.083101 0.167 Uiso 1 1 calc R U . . .
N25 N 0.3676(10) 0.1996(12) 0.0063(7) 0.337(8) Uani 1 1 d . . . . .
C65 C 0.3551(3) 0.7473(3) 0.43952(14) 0.1124(9) Uani 1 1 d . . . . .
C17 C 0.7074(3) 0.8081(3) 0.37873(18) 0.1268(11) Uani 1 1 d . . . . .
H17 H 0.745190 0.864198 0.398949 0.152 Uiso 1 1 calc R U . . .
C3 C 0.1130(4) 0.1829(4) 0.0281(2) 0.1451(14) Uani 1 1 d . . . . .
H3 H 0.067626 0.132907 0.006093 0.174 Uiso 1 1 calc R U . . .
C44 C -0.1349(3) 0.1653(4) 0.4056(2) 0.1397(14) Uani 1 1 d . . . . .
H44 H -0.180418 0.139429 0.430348 0.168 Uiso 1 1 calc R U . . .
C40 C -0.2003(3) 0.3200(4) 0.2613(2) 0.1393(14) Uani 1 1 d . . . . .
H40 H -0.256693 0.290914 0.278856 0.167 Uiso 1 1 calc R U . . .
C74 C 0.0664(3) 0.4710(3) 0.42143(17) 0.1178(10) Uani 1 1 d . . . . .
C70 C 0.2054(4) 0.4690(3) 0.47762(17) 0.1297(12) Uani 1 1 d . . . . .
H70 H 0.274387 0.488871 0.486400 0.156 Uiso 1 1 calc R U . . .
C50 C 0.0076(5) 0.0250(4) 0.1701(3) 0.1583(18) Uani 1 1 d . . . . .
H50 H 0.032327 -0.026545 0.171245 0.190 Uiso 1 1 calc R U . . .
C75 C 0.0333(3) 0.5113(3) 0.37263(18) 0.1217(12) Uani 1 1 d . . . . .
C16 C 0.7431(3) 0.7338(4) 0.3752(2) 0.1371(13) Uani 1 1 d . . . . .
H16 H 0.805413 0.738504 0.392756 0.164 Uiso 1 1 calc R U . . .
C39 C -0.2064(3) 0.3748(4) 0.2180(2) 0.1462(15) Uani 1 1 d . . . . .
H39 H -0.267434 0.381611 0.205529 0.175 Uiso 1 1 calc R U . . .
C84 C 0.3867(5) 0.8670(3) 0.1768(2) 0.1487(15) Uani 1 1 d . . . . .
H84 H 0.329959 0.884511 0.179057 0.178 Uiso 1 1 calc R U . . .
C49 C -0.0673(5) 0.0283(4) 0.1298(3) 0.172(2) Uani 1 1 d . . . . .
H49 H -0.094063 -0.023349 0.104610 0.206 Uiso 1 1 calc R U . . .
C22 C 0.4942(4) 1.0279(4) 0.3575(2) 0.1577(18) Uani 1 1 d . . . . .
H22A H 0.464184 1.075621 0.357696 0.189 Uiso 1 1 calc R U . . .
C66 C 0.3830(4) 0.8383(3) 0.46460(19) 0.1422(14) Uani 1 1 d . . . . .
H66 H 0.446097 0.865108 0.483554 0.171 Uiso 1 1 calc R U . . .
C95 C -0.0853(5) 0.3475(5) 0.0396(3) 0.188(2) Uani 1 1 d . . . . .
H95A H -0.053272 0.342625 0.007958 0.282 Uiso 1 1 calc R U . . .
H95B H -0.145832 0.293315 0.039425 0.282 Uiso 1 1 calc R U . . .
H95C H -0.041239 0.347330 0.071439 0.282 Uiso 1 1 calc R U . . .
C47 C -0.0603(4) 0.1787(4) 0.1665(2) 0.1419(14) Uani 1 1 d . . . . .
H47 H -0.084437 0.230644 0.166031 0.170 Uiso 1 1 calc R U . . .
C48 C -0.1023(5) 0.1047(4) 0.1264(2) 0.1617(18) Uani 1 1 d . . . . .
H48 H -0.150855 0.107563 0.099137 0.194 Uiso 1 1 calc R U . . .
C46 C 0.0215(3) 0.1940(4) 0.37325(19) 0.1323(12) Uani 1 1 d . . . . .
H46 H 0.084838 0.187904 0.378035 0.159 Uiso 1 1 calc R U . . .
C85 C 0.4642(6) 0.9192(4) 0.1474(3) 0.178(2) Uani 1 1 d . . . . .
H85 H 0.460850 0.974332 0.130014 0.213 Uiso 1 1 calc R U . . .
C67 C 0.3166(5) 0.8888(4) 0.4613(2) 0.1566(17) Uani 1 1 d . . . . .
H67 H 0.334683 0.950702 0.477236 0.188 Uiso 1 1 calc R U . . .
C94 C 0.3650(10) 0.1204(15) 0.0159(5) 0.260(7) Uani 1 1 d . . . . .
C73 C 0.0031(4) 0.4099(3) 0.4549(2) 0.1438(16) Uani 1 1 d . . . . .
H73 H -0.065990 0.391242 0.447117 0.173 Uiso 1 1 calc R U . . .
C77 C -0.0760(3) 0.5615(5) 0.3101(3) 0.1541(18) Uani 1 1 d . . . . .
H77 H -0.139789 0.562977 0.298998 0.185 Uiso 1 1 calc R U . . .
C78 C 0.0033(3) 0.6098(4) 0.2801(2) 0.1393(14) Uani 1 1 d . . . . .
H78 H -0.006484 0.642103 0.249065 0.167 Uiso 1 1 calc R U . . .
C68 C 0.2221(4) 0.8460(3) 0.4337(2) 0.1466(15) Uani 1 1 d . . . . .
H68 H 0.175835 0.878739 0.430916 0.176 Uiso 1 1 calc R U . . .
C86 C 0.5445(6) 0.8895(4) 0.1441(3) 0.172(2) Uani 1 1 d . . . . .
H86 H 0.595848 0.924109 0.124316 0.206 Uiso 1 1 calc R U . . .
C23 C 0.4545(5) 0.9472(4) 0.3248(3) 0.194(3) Uani 1 1 d . . . . .
H23 H 0.398759 0.942908 0.300676 0.233 Uiso 1 1 calc R U . . .
C72 C 0.0461(5) 0.3773(4) 0.5003(2) 0.1568(18) Uani 1 1 d . . . . .
H72 H 0.006259 0.333918 0.522679 0.188 Uiso 1 1 calc R U . . .
C45 C -0.0445(4) 0.1546(4) 0.4115(2) 0.1410(14) Uani 1 1 d . . . . .
H45 H -0.026163 0.121636 0.440341 0.169 Uiso 1 1 calc R U . . .
C76 C -0.0616(3) 0.5127(4) 0.3547(2) 0.1491(17) Uani 1 1 d . . . . .
H76 H -0.115557 0.480105 0.373355 0.179 Uiso 1 1 calc R U . . .
C71 C 0.1445(5) 0.4092(4) 0.5113(2) 0.1533(16) Uani 1 1 d . . . . .
H71 H 0.173227 0.390394 0.542670 0.184 Uiso 1 1 calc R U . . .
B3 B 0.6551(3) 0.3391(3) 0.40130(18) 0.1203(12) Uani 1 1 d D . . . .
C92A C 0.7744(10) 0.7213(15) 0.2017(7) 0.206(5) Uani 0.3 1 d DG U P C 1
H92A H 0.806925 0.698568 0.230221 0.247 Uiso 0.3 1 calc R U P C 1
C91A C 0.8137(9) 0.7368(15) 0.1523(8) 0.201(5) Uani 0.3 1 d DG U P C 1
H91A H 0.872599 0.724504 0.147671 0.242 Uiso 0.3 1 calc R U P C 1
C90A C 0.7651(11) 0.7708(16) 0.1097(6) 0.182(6) Uani 0.3 1 d DG U P C 1
H90A H 0.791425 0.781220 0.076643 0.219 Uiso 0.3 1 calc R U P C 1
C89A C 0.6771(9) 0.7893(12) 0.1166(3) 0.175(7) Uani 0.3 1 d DG U P C 1
H89A H 0.644577 0.812001 0.088163 0.210 Uiso 0.3 1 calc R U P C 1
C88 C 0.6378(4) 0.7737(4) 0.1661(2) 0.1446(14) Uani 1 1 d DG . . . .
N24A N 0.6864(9) 0.7397(11) 0.2087(4) 0.209(7) Uani 0.3 1 d DG U P C 1
B1 B 0.2035(5) 0.0952(4) 0.4798(2) 0.1385(15) Uani 1 1 d . . . . .
C93 C 0.3545(11) 0.0224(9) 0.0253(6) 0.320(8) Uani 1 1 d . . . . .
H93A H 0.345025 -0.012742 -0.008727 0.479 Uiso 1 1 calc R U . . .
H93B H 0.297706 -0.005482 0.044850 0.479 Uiso 1 1 calc R U . . .
H93C H 0.413735 0.019082 0.046134 0.479 Uiso 1 1 calc R U . . .
B4 B 0.6397(7) 0.1721(5) 0.1014(4) 0.174(3) Uani 1 1 d D . . . .
N28A N 0.0056(14) 0.8062(12) 0.3327(9) 0.312(6) Uani 0.7 1 d D U P D 1
C100 C -0.0290(15) 0.8642(14) 0.3390(11) 0.290(6) Uani 0.7 1 d D U P D 1
C99A C -0.0405(12) 0.9481(12) 0.3655(8) 0.298(7) Uani 0.7 1 d D U P D 1
H99A H -0.042241 0.995407 0.339272 0.447 Uiso 0.7 1 calc R U P D 1
H99B H 0.014910 0.975519 0.392745 0.447 Uiso 0.7 1 calc R U P D 1
H99C H -0.101679 0.928770 0.382184 0.447 Uiso 0.7 1 calc R U P D 1
N27B N 0.7825(17) 0.9804(16) 0.2670(8) 0.330(10) Uani 0.7 1 d D U P E 1
C98B C 0.7360(15) 1.0286(13) 0.2539(8) 0.235(6) Uani 0.7 1 d D U P E 1
C97B C 0.6598(15) 1.0741(15) 0.2436(9) 0.330(10) Uani 0.7 1 d D U P E 1
N27A N 0.923(3) 0.843(3) 0.2774(18) 0.305(15) Uani 0.3 1 d D U P F 2
C98A C 0.882(3) 0.898(3) 0.2822(19) 0.268(15) Uani 0.3 1 d D U P F 2
C97A C 0.859(3) 0.987(2) 0.2892(16) 0.225(12) Uani 0.3 1 d D U P F 2
F13B F 0.6824(14) 0.1387(14) 0.1467(8) 0.236(6) Uani 0.3 1 d D U P B 2
F11B F 0.6454(11) 0.3094(12) 0.3498(4) 0.170(5) Uani 0.4 1 d D U P A 2
F10B F 0.5608(7) 0.2783(11) 0.4109(7) 0.202(4) Uani 0.4 1 d D U P A 2
F12B F 0.6586(16) 0.4260(9) 0.4107(8) 0.231(6) Uani 0.4 1 d D U P A 2
F16B F 0.6990(16) 0.2364(13) 0.0758(8) 0.199(7) Uani 0.3 1 d D U P B 2
F14B F 0.5790(17) 0.1077(18) 0.0700(9) 0.247(8) Uani 0.3 1 d D U P B 2
F5A F 0.1629(9) 0.8973(9) 0.1458(5) 0.262(6) Uani 0.7 1 d . . P G 1
F6A F 0.0272(4) 0.8720(5) 0.0873(2) 0.272(3) Uani 1 1 d D . . . .
F8A F 0.0694(11) 0.7509(9) 0.1222(6) 0.302(6) Uani 0.7 1 d D . P G 1
F7A F 0.1576(10) 0.8319(9) 0.0656(5) 0.296(5) Uani 0.7 1 d D . P G 1
B2A B 0.0982(8) 0.8424(8) 0.1066(5) 0.209(5) Uani 1 1 d . . . . .
C99B C -0.0095(14) 0.7741(17) 0.3851(11) 0.177(6) Uani 0.3 1 d D U P H 2
H99D H -0.058380 0.739569 0.356161 0.266 Uiso 0.3 1 calc R U P H 2
H99E H -0.022990 0.740497 0.418030 0.266 Uiso 0.3 1 calc R U P H 2
H99F H 0.056021 0.778104 0.376636 0.266 Uiso 0.3 1 calc R U P H 2
C1A C -0.0134(19) 0.8502(18) 0.3906(12) 0.193(7) Uani 0.3 1 d D U P H 2
N28B N -0.041(2) 0.874(2) 0.4439(11) 0.273(10) Uani 0.3 1 d D U P H 2
F7B F 0.0594(12) 0.8152(12) 0.1652(8) 0.202(5) Uani 0.3 1 d D U P G 2
F6B F 0.1786(14) 0.9183(14) 0.1145(9) 0.214(8) Uani 0.3 1 d D U P G 2
F8B F 0.0853(15) 0.7602(13) 0.0855(8) 0.193(6) Uani 0.3 1 d D U P G 2
N24B N 0.6359(6) 0.6932(6) 0.1922(4) 0.186(3) Uani 0.7 1 d D U P C 2
C92B C 0.7109(7) 0.6535(8) 0.1904(4) 0.184(3) Uani 0.7 1 d D U P C 2
H92B H 0.705948 0.597901 0.209520 0.221 Uiso 0.7 1 calc R U P C 2
C90B C 0.7881(9) 0.7662(11) 0.1339(6) 0.201(3) Uani 0.7 1 d D U P C 2
H90B H 0.838474 0.791816 0.111698 0.241 Uiso 0.7 1 calc R U P C 2
C89B C 0.7165(9) 0.8087(9) 0.1347(5) 0.205(4) Uani 0.7 1 d D U P C 2
H89B H 0.720291 0.862213 0.113978 0.246 Uiso 0.7 1 calc R U P C 2
C91B C 0.7914(7) 0.6901(9) 0.1627(4) 0.185(3) Uani 0.7 1 d D U P C 2
H91B H 0.843676 0.664885 0.163586 0.222 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 79.62(11) . . ?
N8 Fe0A N1 98.22(12) . . ?
N8 Fe0A N3 101.71(11) . . ?
N8 Fe0A N9 79.92(11) . . ?
N7 Fe0A N9 159.53(11) . . ?
N1 Fe0A N7 94.02(11) . . ?
N1 Fe0A N9 88.12(11) . . ?
N2 Fe0A N8 173.39(10) . . ?
N2 Fe0A N7 93.98(11) . . ?
N2 Fe0A N1 80.48(12) . . ?
N2 Fe0A N3 79.60(11) . . ?
N2 Fe0A N9 106.45(11) . . ?
N3 Fe0A N7 88.47(11) . . ?
N3 Fe0A N1 160.04(11) . . ?
N3 Fe0A N9 96.43(10) . . ?
N18 Fe0B N16 159.39(11) . . ?
N17 Fe0B N16 80.28(11) . . ?
N17 Fe0B N18 79.13(12) . . ?
N17 Fe0B N19 97.38(12) . . ?
N17 Fe0B N21 102.03(10) . . ?
N19 Fe0B N16 87.85(10) . . ?
N19 Fe0B N18 94.24(11) . . ?
N21 Fe0B N16 95.66(10) . . ?
N21 Fe0B N18 89.16(11) . . ?
N21 Fe0B N19 160.59(12) . . ?
N20 Fe0B N16 105.60(11) . . ?
N20 Fe0B N18 94.97(12) . . ?
N20 Fe0B N17 173.74(11) . . ?
N20 Fe0B N19 80.87(14) . . ?
N20 Fe0B N21 79.80(12) . . ?
N14 Fe0C N15 76.88(11) . . ?
N14 Fe0C N10 120.70(10) . . ?
N14 Fe0C N12 88.69(11) . . ?
N14 Fe0C N13 72.62(12) . . ?
N15 Fe0C N10 102.05(10) . . ?
N15 Fe0C N12 90.96(11) . . ?
N15 Fe0C N13 149.36(11) . . ?
N11 Fe0C N14 151.45(12) . . ?
N11 Fe0C N15 123.77(10) . . ?
N11 Fe0C N10 77.23(10) . . ?
N11 Fe0C N12 72.84(11) . . ?
N11 Fe0C N13 85.91(11) . . ?
N10 Fe0C N12 149.73(10) . . ?
N10 Fe0C N13 91.12(12) . . ?
N12 Fe0C N13 91.20(13) . . ?
C29 N8 Fe0A 120.3(2) . . ?
C29 N8 C33 120.2(3) . . ?
C33 N8 Fe0A 119.5(2) . . ?
C28 N7 Fe0A 114.4(2) . . ?
C24 N7 Fe0A 127.4(2) . . ?
C24 N7 C28 118.0(3) . . ?
C5 N1 Fe0A 113.9(2) . . ?
C1 N1 Fe0A 126.9(2) . . ?
C1 N1 C5 119.1(3) . . ?
C6 N2 Fe0A 119.2(2) . . ?
C6 N2 C10 120.7(3) . . ?
C10 N2 Fe0A 118.9(2) . . ?
C56 N14 Fe0C 117.3(2) . . ?
C56 N14 C52 120.5(3) . . ?
C52 N14 Fe0C 120.4(3) . . ?
N3 N4 H4 124.1 . . ?
N3 N4 C13 111.7(2) . . ?
C13 N4 H4 124.1 . . ?
N16 N15 Fe0C 140.16(19) . . ?
N16 N15 C57 106.4(3) . . ?
C57 N15 Fe0C 113.0(2) . . ?
N4 N3 Fe0A 139.07(19) . . ?
N4 N3 C11 105.5(3) . . ?
C11 N3 Fe0A 115.1(2) . . ?
N21 N22 H22 124.1 . . ?
N21 N22 C82 111.7(3) . . ?
C82 N22 H22 124.1 . . ?
C41 N11 Fe0C 120.7(3) . . ?
C37 N11 Fe0C 117.2(2) . . ?
C37 N11 C41 120.3(3) . . ?
C18 N5 C14 118.9(3) . . ?
N15 N16 Fe0B 138.13(19) . . ?
N15 N16 C59 108.0(2) . . ?
C59 N16 Fe0B 112.1(2) . . ?
N9 N10 Fe0C 140.39(18) . . ?
N9 N10 C36 107.0(2) . . ?
C36 N10 Fe0C 111.7(2) . . ?
C69 N18 Fe0B 127.0(3) . . ?
C69 N18 C65 117.8(3) . . ?
C65 N18 Fe0B 115.0(2) . . ?
N10 N9 Fe0A 137.94(18) . . ?
N10 N9 C34 108.2(2) . . ?
C34 N9 Fe0A 112.2(2) . . ?
C60 N17 Fe0B 119.3(2) . . ?
C64 N17 Fe0B 120.1(2) . . ?
C64 N17 C60 120.6(3) . . ?
C74 N19 Fe0B 114.8(3) . . ?
C70 N19 Fe0B 127.4(3) . . ?
C70 N19 C74 117.7(3) . . ?
N22 N21 Fe0B 139.01(19) . . ?
N22 N21 C80 105.3(3) . . ?
C80 N21 Fe0B 115.3(2) . . ?
C83 N23 C87 117.4(4) . . ?
C79 N20 Fe0B 119.0(2) . . ?
C79 N20 C75 122.0(3) . . ?
C75 N20 Fe0B 118.1(3) . . ?
C42 N12 Fe0C 115.2(3) . . ?
C46 N12 Fe0C 127.3(2) . . ?
C46 N12 C42 117.4(3) . . ?
C51 N13 Fe0C 114.6(3) . . ?
C47 N13 Fe0C 126.9(3) . . ?
C47 N13 C51 118.3(4) . . ?
N3 C11 C10 114.0(3) . . ?
N3 C11 C12 110.3(3) . . ?
C12 C11 C10 135.7(3) . . ?
N2 C6 C5 111.4(3) . . ?
N2 C6 C7 121.3(4) . . ?
C7 C6 C5 127.2(4) . . ?
N2 C10 C11 111.5(3) . . ?
N2 C10 C9 120.9(3) . . ?
C9 C10 C11 127.5(3) . . ?
N8 C29 C28 112.1(3) . . ?
N8 C29 C30 121.5(4) . . ?
C30 C29 C28 126.3(3) . . ?
C19 N6 C23 118.0(4) . . ?
N5 C18 C19 116.6(3) . . ?
N5 C18 C17 121.6(4) . . ?
C17 C18 C19 121.8(3) . . ?
N7 C28 C29 113.3(3) . . ?
N7 C28 C27 120.8(4) . . ?
C27 C28 C29 125.8(4) . . ?
N9 C34 C33 115.4(3) . . ?
N9 C34 C35 110.3(3) . . ?
C35 C34 C33 134.3(3) . . ?
N7 C24 H24 119.0 . . ?
N7 C24 C25 122.0(4) . . ?
C25 C24 H24 119.0 . . ?
C10 C9 H9 121.2 . . ?
C10 C9 C8 117.6(4) . . ?
C8 C9 H9 121.2 . . ?
N23 C83 C82 117.3(3) . . ?
N23 C83 C84 123.9(4) . . ?
C84 C83 C82 118.8(4) . . ?
N8 C33 C34 111.6(3) . . ?
N8 C33 C32 120.8(3) . . ?
C32 C33 C34 127.6(3) . . ?
N15 C57 C56 117.1(3) . . ?
C58 C57 N15 111.7(3) . . ?
C58 C57 C56 131.2(3) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118.4(4) . . ?
C31 C30 H30 120.8 . . ?
N6 C19 C18 117.0(3) . . ?
N6 C19 C20 121.1(4) . . ?
C20 C19 C18 121.9(4) . . ?
N5 C14 C13 117.9(3) . . ?
N5 C14 C15 122.1(3) . . ?
C15 C14 C13 120.0(3) . . ?
N14 C56 C57 114.1(3) . . ?
N14 C56 C55 122.8(4) . . ?
C55 C56 C57 123.1(4) . . ?
C11 C12 H12 127.0 . . ?
C11 C12 C13 105.9(3) . . ?
C13 C12 H12 127.0 . . ?
C33 C32 H32 121.0 . . ?
C31 C32 C33 118.0(4) . . ?
C31 C32 H32 121.0 . . ?
N4 C13 C14 122.3(3) . . ?
N4 C13 C12 106.5(3) . . ?
C12 C13 C14 131.2(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
N26 C96 C95 175.9(7) . . ?
N11 C41 C42 114.1(3) . . ?
N11 C41 C40 119.6(4) . . ?
C40 C41 C42 126.2(4) . . ?
N13 C51 C52 115.7(3) . . ?
N13 C51 C50 121.6(5) . . ?
C50 C51 C52 122.7(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C34 C35 H35 127.6 . . ?
C34 C35 C36 104.8(3) . . ?
C36 C35 H35 127.6 . . ?
N23 C87 C88 115.6(4) . . ?
C86 C87 N23 122.6(6) . . ?
C86 C87 C88 121.8(5) . . ?
N16 C59 C58 109.8(3) . . ?
N16 C59 C60 116.4(3) . . ?
C58 C59 C60 133.8(3) . . ?
C57 C58 C59 104.0(3) . . ?
C57 C58 H58 128.0 . . ?
C59 C58 H58 128.0 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
N1 C5 C6 114.2(3) . . ?
N1 C5 C4 120.7(4) . . ?
C4 C5 C6 125.1(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.4 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(4) . . ?
C2 C1 H1 118.7 . . ?
N10 C36 C37 118.1(3) . . ?
C35 C36 N10 109.8(3) . . ?
C35 C36 C37 132.1(3) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.7(4) . . ?
C8 C7 H7 121.2 . . ?
N14 C52 C51 115.0(3) . . ?
N14 C52 C53 120.1(4) . . ?
C53 C52 C51 125.0(4) . . ?
N11 C37 C36 114.0(3) . . ?
N11 C37 C38 121.2(4) . . ?
C38 C37 C36 124.7(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
N17 C60 C59 110.7(3) . . ?
N17 C60 C61 120.2(3) . . ?
C61 C60 C59 129.1(3) . . ?
N21 C80 C79 112.5(3) . . ?
N21 C80 C81 109.3(3) . . ?
C81 C80 C79 138.2(3) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.7(4) . . ?
C62 C61 H61 120.7 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.5(4) . . ?
C16 C15 H15 121.2 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
C56 C55 H55 121.3 . . ?
C56 C55 C54 117.4(4) . . ?
C54 C55 H55 121.3 . . ?
N12 C42 C41 114.9(3) . . ?
N12 C42 C43 121.3(4) . . ?
C43 C42 C41 123.7(4) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.1(4) . . ?
C53 C54 H54 120.0 . . ?
N17 C64 C63 121.5(4) . . ?
N17 C64 C65 111.8(3) . . ?
C63 C64 C65 126.6(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(4) . . ?
C44 C43 H43 120.3 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.3(4) . . ?
C39 C38 H38 120.8 . . ?
N20 C79 C80 112.4(3) . . ?
N20 C79 C78 121.4(4) . . ?
C78 C79 C80 126.2(4) . . ?
C64 C63 H63 121.1 . . ?
C62 C63 C64 117.7(4) . . ?
C62 C63 H63 121.1 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N18 C69 H69 118.7 . . ?
N18 C69 C68 122.7(4) . . ?
C68 C69 H69 118.7 . . ?
C80 C81 H81 126.7 . . ?
C82 C81 C80 106.6(3) . . ?
C82 C81 H81 126.7 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.3(4) . . ?
C63 C62 H62 119.4 . . ?
N22 C82 C83 120.5(3) . . ?
N22 C82 C81 107.1(3) . . ?
C81 C82 C83 132.4(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.0(4) . . ?
C54 C53 H53 120.5 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4A 120.6 . . ?
N18 C65 C64 113.7(3) . . ?
N18 C65 C66 122.4(4) . . ?
C66 C65 C64 123.9(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.2 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
N19 C74 C75 113.4(3) . . ?
N19 C74 C73 121.7(5) . . ?
C73 C74 C75 124.9(4) . . ?
N19 C70 H70 119.3 . . ?
N19 C70 C71 121.5(5) . . ?
C71 C70 H70 119.3 . . ?
C51 C50 H50 121.3 . . ?
C49 C50 C51 117.4(5) . . ?
C49 C50 H50 121.3 . . ?
N20 C75 C74 112.3(3) . . ?
N20 C75 C76 118.6(5) . . ?
C76 C75 C74 129.0(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C38 C39 C40 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C83 C84 H84 122.1 . . ?
C83 C84 C85 115.8(5) . . ?
C85 C84 H84 122.1 . . ?
C50 C49 H49 118.9 . . ?
C48 C49 C50 122.2(5) . . ?
C48 C49 H49 118.9 . . ?
C21 C22 H22A 121.2 . . ?
C23 C22 C21 117.6(5) . . ?
C23 C22 H22A 121.2 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.3(5) . . ?
C67 C66 H66 120.3 . . ?
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 124.7(5) . . ?
C48 C47 H47 117.7 . . ?
C49 C48 C47 115.7(5) . . ?
C49 C48 H48 122.1 . . ?
C47 C48 H48 122.1 . . ?
N12 C46 H46 118.1 . . ?
N12 C46 C45 123.7(4) . . ?
C45 C46 H46 118.1 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0(5) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.1(4) . . ?
C68 C67 H67 120.5 . . ?
N25 C94 C93 175.7(19) . . ?
C74 C73 H73 120.9 . . ?
C74 C73 C72 118.2(5) . . ?
C72 C73 H73 120.9 . . ?
C78 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C76 C77 C78 121.7(4) . . ?
C79 C78 C77 116.2(5) . . ?
C79 C78 H78 121.9 . . ?
C77 C78 H78 121.9 . . ?
C69 C68 H68 120.7 . . ?
C67 C68 C69 118.7(5) . . ?
C67 C68 H68 120.7 . . ?
C87 C86 C85 120.2(6) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
N6 C23 C22 124.1(5) . . ?
N6 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C73 C72 H72 120.5 . . ?
C71 C72 C73 118.9(5) . . ?
C71 C72 H72 120.5 . . ?
C44 C45 C46 118.4(5) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.1(5) . . ?
C77 C76 H76 119.9 . . ?
C70 C71 H71 119.1 . . ?
C72 C71 C70 121.9(6) . . ?
C72 C71 H71 119.1 . . ?
F9 B3 F12A 107.6(4) . . ?
F9 B3 F10B 107.3(6) . . ?
F11A B3 F9 113.7(7) . . ?
F11A B3 F12A 101.7(7) . . ?
F10A B3 F9 111.8(5) . . ?
F10A B3 F11A 112.4(8) . . ?
F10A B3 F12A 109.0(7) . . ?
F11B B3 F9 113.5(6) . . ?
F11B B3 F10B 94.4(9) . . ?
F12B B3 F9 114.3(7) . . ?
F12B B3 F11B 117.0(10) . . ?
F12B B3 F10B 107.7(11) . . ?
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 113.3(5) . . ?
C89A C88 N24A 120.0 . . ?
N24A C88 C87 126.2(6) . . ?
N24B C88 C87 117.4(4) . . ?
N24B C88 C89B 114.9(7) . . ?
C89B C88 C87 127.4(7) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 109.1(5) . . ?
F4 B1 F2 109.2(5) . . ?
F4 B1 F1 104.3(5) . . ?
F3 B1 F2 110.1(5) . . ?
F3 B1 F4 117.1(6) . . ?
F3 B1 F1 106.6(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 111.8(11) . . ?
F15A B4 F14A 120.5(8) . . ?
F15A B4 F16A 103.2(10) . . ?
F15A B4 F13B 87.2(11) . . ?
F13A B4 F14A 114.2(11) . . ?
F13A B4 F16A 104.1(9) . . ?
F14A B4 F16A 100.0(10) . . ?
F16B B4 F15A 126.9(13) . . ?
F16B B4 F13B 116.4(14) . . ?
F14B B4 F15A 96.8(15) . . ?
F14B B4 F13B 115.3(14) . . ?
F14B B4 F16B 111.7(15) . . ?
N28A C100 C99A 156(3) . . ?
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 167(2) . . ?
N27A C98A C97A 164(4) . . ?
F5A B2A F8A 108.1(12) . . ?
F5A B2A F7A 105.1(12) . . ?
F6A B2A F5A 117.1(7) . . ?
F6A B2A F8A 115.0(12) . . ?
F6A B2A F7A 111.2(10) . . ?
F6A B2A F7B 97.1(10) . . ?
F6A B2A F6B 107.0(15) . . ?
F8A B2A F7A 98.1(8) . . ?
F6B B2A F7B 106.8(11) . . ?
F8B B2A F6A 108.8(11) . . ?
F8B B2A F7B 101.8(16) . . ?
F8B B2A F6B 130.3(17) . . ?
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 116(3) . . ?
C88 N24B C92B 121.6(6) . . ?
N24B C92B H92B 117.9 . . ?
C91B C92B N24B 124.2(8) . . ?
C91B C92B H92B 117.9 . . ?
C89B C90B H90B 117.6 . . ?
C91B C90B H90B 117.6 . . ?
C91B C90B C89B 124.8(10) . . ?
C88 C89B H89B 119.5 . . ?
C90B C89B C88 121.1(10) . . ?
C90B C89B H89B 119.5 . . ?
C92B C91B H91B 123.4 . . ?
C90B C91B C92B 113.1(9) . . ?
C90B C91B H91B 123.4 . . ?
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 1.916(2) . ?
Fe0A N7 2.011(3) . ?
Fe0A N1 1.989(3) . ?
Fe0A N2 1.904(2) . ?
Fe0A N3 1.982(3) . ?
Fe0A N9 2.023(2) . ?
Fe0B N16 2.014(2) . ?
Fe0B N18 2.006(3) . ?
Fe0B N17 1.921(3) . ?
Fe0B N19 1.981(3) . ?
Fe0B N21 1.975(3) . ?
Fe0B N20 1.905(3) . ?
Fe0C N14 2.125(3) . ?
Fe0C N15 2.155(3) . ?
Fe0C N11 2.114(3) . ?
Fe0C N10 2.160(3) . ?
Fe0C N12 2.269(3) . ?
Fe0C N13 2.298(3) . ?
F2 B1 1.365(6) . ?
F4 B1 1.337(7) . ?
F9 B3 1.337(5) . ?
F1 B1 1.366(8) . ?
N8 C29 1.331(4) . ?
N8 C33 1.345(4) . ?
F3 B1 1.294(7) . ?
N7 C28 1.374(4) . ?
N7 C24 1.362(5) . ?
F11A B3 1.327(9) . ?
F15A B4 1.285(11) . ?
N1 C5 1.363(5) . ?
N1 C1 1.335(5) . ?
N2 C6 1.341(4) . ?
N2 C10 1.365(4) . ?
N14 C56 1.322(5) . ?
N14 C52 1.349(5) . ?
N4 H4 0.8600 . ?
N4 N3 1.337(4) . ?
N4 C13 1.351(4) . ?
N15 N16 1.338(4) . ?
N15 C57 1.376(4) . ?
F13A B4 1.316(12) . ?
N3 C11 1.357(4) . ?
N22 H22 0.8600 . ?
N22 N21 1.340(4) . ?
N22 C82 1.349(4) . ?
N11 C41 1.345(4) . ?
N11 C37 1.339(5) . ?
N5 C18 1.337(4) . ?
N5 C14 1.352(4) . ?
N16 C59 1.368(4) . ?
F14A B4 1.348(11) . ?
N10 N9 1.345(3) . ?
N10 C36 1.390(4) . ?
N18 C69 1.341(5) . ?
N18 C65 1.356(5) . ?
N9 C34 1.368(4) . ?
F10A B3 1.307(6) . ?
N17 C60 1.359(4) . ?
N17 C64 1.334(4) . ?
N19 C74 1.365(5) . ?
N19 C70 1.339(5) . ?
N21 C80 1.373(4) . ?
F12A B3 1.387(7) . ?
N23 C83 1.336(5) . ?
N23 C87 1.345(5) . ?
N20 C79 1.343(5) . ?
N20 C75 1.363(5) . ?
N12 C42 1.355(5) . ?
N12 C46 1.309(5) . ?
N13 C51 1.347(5) . ?
N13 C47 1.341(6) . ?
N26 C96 1.139(7) . ?
C11 C10 1.437(5) . ?
C11 C12 1.373(5) . ?
C6 C5 1.458(6) . ?
C6 C7 1.391(5) . ?
C10 C9 1.386(5) . ?
C29 C28 1.469(5) . ?
C29 C30 1.380(5) . ?
N6 C19 1.313(5) . ?
N6 C23 1.332(6) . ?
C18 C19 1.500(5) . ?
C18 C17 1.374(5) . ?
C28 C27 1.381(5) . ?
C34 C33 1.442(5) . ?
C34 C35 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.398(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(6) . ?
C83 C82 1.474(5) . ?
C83 C84 1.395(6) . ?
C33 C32 1.409(5) . ?
C57 C56 1.479(5) . ?
C57 C58 1.344(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(6) . ?
C19 C20 1.375(6) . ?
C14 C13 1.445(5) . ?
C14 C15 1.386(5) . ?
C56 C55 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.355(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.362(7) . ?
C96 C95 1.409(9) . ?
C41 C42 1.478(6) . ?
C41 C40 1.391(6) . ?
C51 C52 1.456(6) . ?
C51 C50 1.406(6) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.376(5) . ?
C87 C86 1.345(8) . ?
C87 C88 1.517(7) . ?
C59 C58 1.386(5) . ?
C59 C60 1.442(5) . ?
C58 H58 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.368(7) . ?
C5 C4 1.394(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.356(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(6) . ?
C36 C37 1.448(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(6) . ?
C52 C53 1.404(6) . ?
C37 C38 1.399(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(7) . ?
C60 C61 1.390(5) . ?
F16A B4 1.409(11) . ?
C80 C79 1.453(5) . ?
C80 C81 1.381(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.375(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.407(6) . ?
C8 H8 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.402(7) . ?
C42 C43 1.388(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.372(7) . ?
C64 C63 1.396(5) . ?
C64 C65 1.461(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.363(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.357(7) . ?
C79 C78 1.396(5) . ?
C63 H63 0.9300 . ?
C63 C62 1.374(6) . ?
C26 H26 0.9300 . ?
C69 H69 0.9300 . ?
C69 C68 1.389(6) . ?
C81 H81 0.9300 . ?
C81 C82 1.365(5) . ?
C62 H62 0.9300 . ?
C53 H53 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C3 1.386(7) . ?
N25 C94 1.17(2) . ?
C65 C66 1.380(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.347(6) . ?
C3 H3 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.340(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.358(7) . ?
C74 C75 1.456(6) . ?
C74 C73 1.391(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.369(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.400(8) . ?
C75 C76 1.386(6) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C84 H84 0.9300 . ?
C84 C85 1.398(9) . ?
C49 H49 0.9300 . ?
C49 C48 1.364(8) . ?
C22 H22A 0.9300 . ?
C22 C23 1.351(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.373(8) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.401(7) . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.395(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.357(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.388(8) . ?
C94 C93 1.415(18) . ?
C73 H73 0.9300 . ?
C73 C72 1.392(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.407(8) . ?
C77 C76 1.359(8) . ?
C78 H78 0.9300 . ?
C68 H68 0.9300 . ?
C86 H86 0.9300 . ?
C23 H23 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.322(8) . ?
C45 H45 0.9300 . ?
C76 H76 0.9300 . ?
C71 H71 0.9300 . ?
B3 F11B 1.327(9) . ?
B3 F10B 1.391(10) . ?
B3 F12B 1.274(9) . ?
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 1.343(8) . ?
C88 C89B 1.389(10) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
B4 F13B 1.395(13) . ?
B4 F16B 1.264(14) . ?
B4 F14B 1.25(2) . ?
N28A C100 1.126(8) . ?
C100 C99A 1.450(9) . ?
C99A H99A 0.9600 . ?
C99A H99B 0.9600 . ?
C99A H99C 0.9600 . ?
N27B C98B 1.143(8) . ?
C98B C97B 1.449(9) . ?
N27A C98A 1.145(9) . ?
C98A C97A 1.462(10) . ?
F5A B2A 1.328(11) . ?
F6A B2A 1.278(7) . ?
F8A B2A 1.338(15) . ?
F7A B2A 1.424(15) . ?
B2A F7B 1.61(2) . ?
B2A F6B 1.304(19) . ?
B2A F8B 1.257(15) . ?
C99B H99D 0.9600 . ?
C99B H99E 0.9600 . ?
C99B H99F 0.9600 . ?
C99B C1A 1.139(18) . ?
C1A N28B 1.48(2) . ?
N24B C92B 1.375(10) . ?
C92B H92B 0.9300 . ?
C92B C91B 1.355(11) . ?
C90B H90B 0.9300 . ?
C90B C89B 1.357(12) . ?
C90B C91B 1.340(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 1.5(4) . . . . ?
Fe0A N8 C29 C30 178.5(3) . . . . ?
Fe0A N8 C33 C34 0.1(4) . . . . ?
Fe0A N8 C33 C32 -179.0(3) . . . . ?
Fe0A N7 C28 C29 -5.5(4) . . . . ?
Fe0A N7 C28 C27 174.0(3) . . . . ?
Fe0A N7 C24 C25 -174.1(3) . . . . ?
Fe0A N1 C5 C6 -6.6(4) . . . . ?
Fe0A N1 C5 C4 174.7(3) . . . . ?
Fe0A N1 C1 C2 -175.7(3) . . . . ?
Fe0A N2 C6 C5 -8.9(4) . . . . ?
Fe0A N2 C6 C7 168.3(3) . . . . ?
Fe0A N2 C10 C11 8.6(3) . . . . ?
Fe0A N2 C10 C9 -166.6(3) . . . . ?
Fe0A N3 C11 C10 -5.7(3) . . . . ?
Fe0A N3 C11 C12 173.89(19) . . . . ?
Fe0A N9 C34 C33 -12.7(3) . . . . ?
Fe0A N9 C34 C35 166.2(2) . . . . ?
Fe0B N16 C59 C58 165.23(19) . . . . ?
Fe0B N16 C59 C60 -12.6(3) . . . . ?
Fe0B N18 C69 C68 -174.1(3) . . . . ?
Fe0B N18 C65 C64 -5.4(4) . . . . ?
Fe0B N18 C65 C66 176.3(3) . . . . ?
Fe0B N17 C60 C59 0.0(3) . . . . ?
Fe0B N17 C60 C61 -178.8(2) . . . . ?
Fe0B N17 C64 C63 179.0(2) . . . . ?
Fe0B N17 C64 C65 2.3(4) . . . . ?
Fe0B N19 C74 C75 -6.2(4) . . . . ?
Fe0B N19 C74 C73 174.3(3) . . . . ?
Fe0B N19 C70 C71 -174.1(3) . . . . ?
Fe0B N21 C80 C79 -6.6(3) . . . . ?
Fe0B N21 C80 C81 172.6(2) . . . . ?
Fe0B N20 C79 C80 8.5(4) . . . . ?
Fe0B N20 C79 C78 -169.0(3) . . . . ?
Fe0B N20 C75 C74 -6.7(4) . . . . ?
Fe0B N20 C75 C76 169.2(3) . . . . ?
Fe0C N14 C56 C57 -14.0(3) . . . . ?
Fe0C N14 C56 C55 163.9(3) . . . . ?
Fe0C N14 C52 C51 15.6(4) . . . . ?
Fe0C N14 C52 C53 -164.5(3) . . . . ?
Fe0C N15 N16 Fe0B 26.9(4) . . . . ?
Fe0C N15 N16 C59 -170.3(2) . . . . ?
Fe0C N15 C57 C56 -7.0(3) . . . . ?
Fe0C N15 C57 C58 174.2(2) . . . . ?
Fe0C N11 C41 C42 16.7(4) . . . . ?
Fe0C N11 C41 C40 -163.9(3) . . . . ?
Fe0C N11 C37 C36 -12.9(4) . . . . ?
Fe0C N11 C37 C38 163.8(3) . . . . ?
Fe0C N10 N9 Fe0A 31.1(5) . . . . ?
Fe0C N10 N9 C34 -165.6(2) . . . . ?
Fe0C N10 C36 C35 170.1(2) . . . . ?
Fe0C N10 C36 C37 -9.6(4) . . . . ?
Fe0C N12 C42 C41 -2.4(4) . . . . ?
Fe0C N12 C42 C43 -178.7(3) . . . . ?
Fe0C N12 C46 C45 -180.0(4) . . . . ?
Fe0C N13 C51 C52 4.7(5) . . . . ?
Fe0C N13 C51 C50 -171.5(4) . . . . ?
Fe0C N13 C47 C48 171.5(4) . . . . ?
N8 C29 C28 N7 2.7(4) . . . . ?
N8 C29 C28 C27 -176.8(4) . . . . ?
N8 C29 C30 C31 -0.4(6) . . . . ?
N8 C33 C32 C31 1.5(6) . . . . ?
N7 C28 C27 C26 1.2(7) . . . . ?
N7 C24 C25 C26 0.1(7) . . . . ?
N1 C5 C4 C3 1.6(6) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
N2 C6 C5 N1 9.8(4) . . . . ?
N2 C6 C5 C4 -171.6(3) . . . . ?
N2 C6 C7 C8 -2.3(6) . . . . ?
N2 C10 C9 C8 -1.1(5) . . . . ?
N14 C56 C55 C54 -0.6(6) . . . . ?
N14 C52 C53 C54 2.6(7) . . . . ?
N4 N3 C11 C10 179.0(2) . . . . ?
N4 N3 C11 C12 -1.4(3) . . . . ?
N15 N16 C59 C58 -2.5(3) . . . . ?
N15 N16 C59 C60 179.7(2) . . . . ?
N15 C57 C56 N14 13.9(4) . . . . ?
N15 C57 C56 C55 -164.0(3) . . . . ?
N15 C57 C58 C59 -1.3(3) . . . . ?
N3 N4 C13 C14 179.9(3) . . . . ?
N3 N4 C13 C12 -0.5(3) . . . . ?
N3 C11 C10 N2 -1.5(4) . . . . ?
N3 C11 C10 C9 173.3(3) . . . . ?
N3 C11 C12 C13 1.1(3) . . . . ?
N22 N21 C80 C79 179.6(2) . . . . ?
N22 N21 C80 C81 -1.3(3) . . . . ?
N11 C41 C42 N12 -8.5(5) . . . . ?
N11 C41 C42 C43 167.7(4) . . . . ?
N11 C41 C40 C39 0.9(7) . . . . ?
N11 C37 C38 C39 0.4(6) . . . . ?
N5 C18 C19 N6 -7.6(5) . . . . ?
N5 C18 C19 C20 171.1(4) . . . . ?
N5 C18 C17 C16 0.2(6) . . . . ?
N5 C14 C13 N4 30.0(4) . . . . ?
N5 C14 C13 C12 -149.4(3) . . . . ?
N5 C14 C15 C16 -1.7(6) . . . . ?
N16 N15 C57 C56 178.7(2) . . . . ?
N16 N15 C57 C58 -0.1(3) . . . . ?
N16 C59 C58 C57 2.3(3) . . . . ?
N16 C59 C60 N17 8.5(4) . . . . ?
N16 C59 C60 C61 -172.8(3) . . . . ?
N10 N9 C34 C33 179.3(3) . . . . ?
N10 N9 C34 C35 -1.8(3) . . . . ?
N10 C36 C37 N11 15.0(4) . . . . ?
N10 C36 C37 C38 -161.5(4) . . . . ?
N18 C69 C68 C67 -1.2(7) . . . . ?
N18 C65 C66 C67 -1.8(7) . . . . ?
N9 N10 C36 C35 -1.4(4) . . . . ?
N9 N10 C36 C37 178.9(3) . . . . ?
N9 C34 C33 N8 8.6(4) . . . . ?
N9 C34 C33 C32 -172.3(3) . . . . ?
N9 C34 C35 C36 0.9(4) . . . . ?
N17 C60 C61 C62 -0.6(5) . . . . ?
N17 C64 C63 C62 0.3(5) . . . . ?
N17 C64 C65 N18 2.1(4) . . . . ?
N17 C64 C65 C66 -179.5(4) . . . . ?
N19 C74 C75 N20 8.2(4) . . . . ?
N19 C74 C75 C76 -167.2(4) . . . . ?
N19 C74 C73 C72 -0.4(6) . . . . ?
N19 C70 C71 C72 1.1(8) . . . . ?
N21 N22 C82 C83 -178.8(3) . . . . ?
N21 N22 C82 C81 0.7(4) . . . . ?
N21 C80 C79 N20 -0.9(4) . . . . ?
N21 C80 C79 C78 176.5(3) . . . . ?
N21 C80 C81 C82 1.7(4) . . . . ?
N23 C83 C82 N22 32.3(5) . . . . ?
N23 C83 C82 C81 -147.0(4) . . . . ?
N23 C83 C84 C85 -3.4(7) . . . . ?
N23 C87 C86 C85 0.5(10) . . . . ?
N23 C87 C88 C89A 145.0(8) . . . . ?
N23 C87 C88 N24A -43.4(10) . . . . ?
N23 C87 C88 N24B -0.5(8) . . . . ?
N23 C87 C88 C89B 172.8(9) . . . . ?
N20 C79 C78 C77 0.6(6) . . . . ?
N20 C75 C76 C77 -0.8(6) . . . . ?
N12 C42 C43 C44 -1.5(6) . . . . ?
N12 C46 C45 C44 -1.7(8) . . . . ?
N13 C51 C52 N14 -12.8(5) . . . . ?
N13 C51 C52 C53 167.3(4) . . . . ?
N13 C51 C50 C49 -3.5(8) . . . . ?
N13 C47 C48 C49 2.3(9) . . . . ?
C11 C10 C9 C8 -175.6(3) . . . . ?
C11 C12 C13 N4 -0.4(3) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C6 N2 C10 C11 175.9(3) . . . . ?
C6 N2 C10 C9 0.7(5) . . . . ?
C6 C5 C4 C3 -176.9(4) . . . . ?
C6 C7 C8 C9 1.8(7) . . . . ?
C10 N2 C6 C5 -176.2(3) . . . . ?
C10 N2 C6 C7 1.1(5) . . . . ?
C10 C11 C12 C13 -179.4(3) . . . . ?
C10 C9 C8 C7 -0.2(6) . . . . ?
C29 N8 C33 C34 177.5(3) . . . . ?
C29 N8 C33 C32 -1.7(5) . . . . ?
C29 C28 C27 C26 -179.3(4) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
N6 C19 C20 C21 -4.6(8) . . . . ?
C18 N5 C14 C13 -177.4(3) . . . . ?
C18 N5 C14 C15 1.8(5) . . . . ?
C18 C19 C20 C21 176.7(4) . . . . ?
C18 C17 C16 C15 -0.2(7) . . . . ?
C28 N7 C24 C25 1.3(6) . . . . ?
C28 C29 C30 C31 176.1(4) . . . . ?
C28 C27 C26 C25 0.3(7) . . . . ?
C34 C33 C32 C31 -177.5(4) . . . . ?
C34 C35 C36 N10 0.3(4) . . . . ?
C34 C35 C36 C37 179.9(3) . . . . ?
C24 N7 C28 C29 178.5(3) . . . . ?
C24 N7 C28 C27 -1.9(5) . . . . ?
C24 C25 C26 C27 -0.9(7) . . . . ?
C83 N23 C87 C86 -2.0(7) . . . . ?
C83 N23 C87 C88 179.2(4) . . . . ?
C83 C84 C85 C86 1.7(9) . . . . ?
C33 N8 C29 C28 -175.8(3) . . . . ?
C33 N8 C29 C30 1.1(5) . . . . ?
C33 C34 C35 C36 179.5(4) . . . . ?
C33 C32 C31 C30 -0.7(6) . . . . ?
C57 N15 N16 Fe0B -161.2(2) . . . . ?
C57 N15 N16 C59 1.6(3) . . . . ?
C57 C56 C55 C54 177.2(3) . . . . ?
C30 C29 C28 N7 -174.0(4) . . . . ?
C30 C29 C28 C27 6.5(6) . . . . ?
C19 N6 C23 C22 -5.3(12) . . . . ?
C19 C18 C17 C16 179.7(4) . . . . ?
C19 C20 C21 C22 3.6(8) . . . . ?
C14 N5 C18 C19 179.5(3) . . . . ?
C14 N5 C18 C17 -1.0(5) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C56 N14 C52 C51 -179.8(3) . . . . ?
C56 N14 C52 C53 0.1(5) . . . . ?
C56 C57 C58 C59 -179.9(3) . . . . ?
C56 C55 C54 C53 3.3(7) . . . . ?
C12 C11 C10 N2 179.0(3) . . . . ?
C12 C11 C10 C9 -6.1(6) . . . . ?
C13 N4 N3 Fe0A -172.3(2) . . . . ?
C13 N4 N3 C11 1.2(3) . . . . ?
C13 C14 C15 C16 177.4(4) . . . . ?
C41 N11 C37 C36 -177.9(3) . . . . ?
C41 N11 C37 C38 -1.2(5) . . . . ?
C41 C42 C43 C44 -177.4(4) . . . . ?
C41 C40 C39 C38 -1.6(8) . . . . ?
C51 N13 C47 C48 -3.6(8) . . . . ?
C51 C52 C53 C54 -177.5(4) . . . . ?
C51 C50 C49 C48 2.2(10) . . . . ?
C35 C34 C33 N8 -169.9(3) . . . . ?
C35 C34 C33 C32 9.1(6) . . . . ?
C35 C36 C37 N11 -164.6(3) . . . . ?
C35 C36 C37 C38 18.8(6) . . . . ?
C87 N23 C83 C82 -175.8(3) . . . . ?
C87 N23 C83 C84 3.6(6) . . . . ?
C87 C88 N24A C92A -171.1(7) . . . . ?
C87 C88 N24B C92B 178.3(9) . . . . ?
C87 C88 C89B C90B -176.9(10) . . . . ?
C59 C60 C61 C62 -179.2(3) . . . . ?
C58 C57 C56 N14 -167.6(3) . . . . ?
C58 C57 C56 C55 14.5(6) . . . . ?
C58 C59 C60 N17 -168.6(3) . . . . ?
C58 C59 C60 C61 10.1(6) . . . . ?
C20 C21 C22 C23 -3.4(10) . . . . ?
C5 N1 C1 C2 0.8(5) . . . . ?
C5 C6 C7 C8 174.5(4) . . . . ?
C5 C4 C3 C2 0.5(7) . . . . ?
C21 C22 C23 N6 4.4(12) . . . . ?
C1 N1 C5 C6 176.4(3) . . . . ?
C1 N1 C5 C4 -2.2(5) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C36 N10 N9 Fe0A -161.3(2) . . . . ?
C36 N10 N9 C34 1.9(3) . . . . ?
C36 C37 C38 C39 176.7(4) . . . . ?
C7 C6 C5 N1 -167.2(4) . . . . ?
C7 C6 C5 C4 11.4(6) . . . . ?
C52 N14 C56 C57 -179.0(3) . . . . ?
C52 N14 C56 C55 -1.1(5) . . . . ?
C52 C51 C50 C49 -179.4(5) . . . . ?
C37 N11 C41 C42 -178.8(3) . . . . ?
C37 N11 C41 C40 0.5(5) . . . . ?
C37 C38 C39 C40 1.0(8) . . . . ?
C60 N17 C64 C63 0.7(5) . . . . ?
C60 N17 C64 C65 -175.9(3) . . . . ?
C60 C59 C58 C57 179.6(3) . . . . ?
C60 C61 C62 C63 1.6(6) . . . . ?
C80 C79 C78 C77 -176.6(4) . . . . ?
C80 C81 C82 N22 -1.4(4) . . . . ?
C80 C81 C82 C83 177.9(4) . . . . ?
C15 C14 C13 N4 -149.2(3) . . . . ?
C15 C14 C13 C12 31.4(5) . . . . ?
C55 C54 C53 C52 -4.3(7) . . . . ?
C42 N12 C46 C45 2.1(7) . . . . ?
C42 C41 C40 C39 -179.8(4) . . . . ?
C42 C43 C44 C45 1.8(7) . . . . ?
C64 N17 C60 C59 178.3(3) . . . . ?
C64 N17 C60 C61 -0.6(4) . . . . ?
C64 C63 C62 C61 -1.4(6) . . . . ?
C64 C65 C66 C67 180.0(4) . . . . ?
C43 C44 C45 C46 -0.4(8) . . . . ?
C79 N20 C75 C74 -175.9(3) . . . . ?
C79 N20 C75 C76 0.0(5) . . . . ?
C79 C80 C81 C82 -179.5(4) . . . . ?
C63 C64 C65 N18 -174.3(3) . . . . ?
C63 C64 C65 C66 4.1(6) . . . . ?
C69 N18 C65 C64 179.0(3) . . . . ?
C69 N18 C65 C66 0.6(5) . . . . ?
C81 C80 C79 N20 -179.6(4) . . . . ?
C81 C80 C79 C78 -2.2(7) . . . . ?
C82 N22 N21 Fe0B -171.1(2) . . . . ?
C82 N22 N21 C80 0.4(3) . . . . ?
C82 C83 C84 C85 176.0(4) . . . . ?
C65 N18 C69 C68 0.9(6) . . . . ?
C65 C64 C63 C62 176.4(3) . . . . ?
C65 C66 C67 C68 1.4(8) . . . . ?
C17 C18 C19 N6 172.9(4) . . . . ?
C17 C18 C19 C20 -8.4(6) . . . . ?
C40 C41 C42 N12 172.2(4) . . . . ?
C40 C41 C42 C43 -11.6(7) . . . . ?
C74 N19 C70 C71 1.7(6) . . . . ?
C74 C75 C76 C77 174.3(4) . . . . ?
C74 C73 C72 C71 3.1(7) . . . . ?
C70 N19 C74 C75 177.5(3) . . . . ?
C70 N19 C74 C73 -2.0(5) . . . . ?
C50 C51 C52 N14 163.4(4) . . . . ?
C50 C51 C52 C53 -16.5(7) . . . . ?
C50 C49 C48 C47 -1.6(10) . . . . ?
C75 N20 C79 C80 177.6(3) . . . . ?
C75 N20 C79 C78 0.1(5) . . . . ?
C75 C74 C73 C72 -179.8(4) . . . . ?
C84 C83 C82 N22 -147.2(4) . . . . ?
C84 C83 C82 C81 33.6(6) . . . . ?
C84 C85 C86 C87 -0.3(11) . . . . ?
C66 C67 C68 C69 0.0(8) . . . . ?
C47 N13 C51 C52 -179.6(4) . . . . ?
C47 N13 C51 C50 4.2(7) . . . . ?
C46 N12 C42 C41 175.8(4) . . . . ?
C46 N12 C42 C43 -0.5(6) . . . . ?
C73 C74 C75 N20 -172.3(3) . . . . ?
C73 C74 C75 C76 12.3(6) . . . . ?
C73 C72 C71 C70 -3.6(8) . . . . ?
C78 C77 C76 C75 1.5(8) . . . . ?
C86 C87 C88 C89A -33.8(9) . . . . ?
C86 C87 C88 N24A 137.7(9) . . . . ?
C86 C87 C88 N24B -179.3(7) . . . . ?
C86 C87 C88 C89B -6.1(11) . . . . ?
C23 N6 C19 C18 -176.0(6) . . . . ?
C23 N6 C19 C20 5.3(9) . . . . ?
C76 C77 C78 C79 -1.3(7) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 172.2(6) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 179.2(6) . . . . ?
C88 N24B C92B C91B -0.5(18) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -3.6(17) . . . . ?
N24B C92B C91B C90B -4(2) . . . . ?
C89B C88 N24B C92B 4.3(15) . . . . ?
C89B C90B C91B C92B 5(2) . . . . ?
C91B C90B C89B C88 -1(2) . . . . ?
