#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713879.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_7713879
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                90.52(3)
_cell_angle_beta                 95.69(3)
_cell_angle_gamma                109.04(3)
_cell_formula_units_Z            2
_cell_length_a                   14.210(3)
_cell_length_b                   14.610(3)
_cell_length_c                   24.810(5)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    290
_cell_measurement_theta_max      22.590
_cell_measurement_theta_min      1.287
_cell_volume                     4840(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      290
_diffrn_measured_fraction_theta_full 0.908
_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  0.0165
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.908
_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            65337
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.590
_diffrn_reflns_theta_min         1.287
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.496
_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         1.076
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0026(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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         17497
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0646
_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)+(0.1618P)²+0.3305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14455
_reflns_number_total             17497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_290k
_cod_original_cell_volume        4840.3(19)
_cod_database_code               7713879
_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) 0.42919(3) 0.14933(2) 0.08809(15) Uani 1 1 d . . . . .
Fe0B Fe 0.24321(3) 0.57604(3) 0.37565(2) 0.09015(15) Uani 1 1 d . . . . .
Fe0C Fe 0.09881(3) 0.30595(3) 0.26615(2) 0.09268(15) Uani 1 1 d . . . . .
F2 F 0.1472(3) 0.0543(3) 0.43232(13) 0.1729(11) Uani 1 1 d . . . . .
F4 F 0.1823(3) 0.0299(3) 0.51837(14) 0.1831(12) Uani 1 1 d . . . . .
F9 F 0.7223(3) 0.3117(3) 0.43326(13) 0.1894(14) Uani 1 1 d D . . . .
F1 F 0.3010(3) 0.1111(3) 0.47437(19) 0.2058(15) Uani 1 1 d . . . . .
N8 N 0.3372(2) 0.54394(17) 0.11191(9) 0.0935(6) Uani 1 1 d . . . . .
F3 F 0.1935(5) 0.1786(3) 0.4904(2) 0.251(2) Uani 1 1 d . . . . .
N7 N 0.4567(2) 0.44907(19) 0.11078(10) 0.0990(6) Uani 1 1 d . . . . .
F11A F 0.6016(11) 0.2731(6) 0.3635(5) 0.234(6) Uani 0.6 1 d D . P A 1
F15A F 0.5762(5) 0.1838(6) 0.1317(3) 0.308(4) Uani 1 1 d . . . . .
N1 N 0.2441(2) 0.33201(19) 0.09403(11) 0.0988(6) Uani 1 1 d . . . . .
N2 N 0.34131(19) 0.31360(17) 0.18158(10) 0.0946(6) Uani 1 1 d . . . . .
N14 N 0.1661(2) 0.19621(18) 0.27696(12) 0.1016(7) Uani 1 1 d . . . . .
N4 N 0.47134(18) 0.57026(18) 0.24156(10) 0.0928(6) Uani 1 1 d . . . . .
H4 H 0.464012 0.623820 0.231296 0.111 Uiso 1 1 calc R U . . .
N15 N 0.22343(17) 0.37104(17) 0.32677(10) 0.0903(5) Uani 1 1 d . . . . .
F13A F 0.7252(9) 0.2442(8) 0.1072(6) 0.277(6) Uani 0.7 1 d D . P B 1
N3 N 0.42302(19) 0.48406(17) 0.21652(9) 0.0910(5) Uani 1 1 d . . . . .
N22 N 0.35078(19) 0.68962(17) 0.28124(10) 0.0929(6) Uani 1 1 d . . . . .
H22 H 0.411314 0.692468 0.291530 0.111 Uiso 1 1 calc R U . . .
N11 N -0.02868(18) 0.35081(19) 0.25419(11) 0.0991(6) Uani 1 1 d . . . . .
N5 N 0.55866(18) 0.72165(18) 0.32326(10) 0.0966(6) Uani 1 1 d . . . . .
N16 N 0.27231(17) 0.45632(17) 0.35302(9) 0.0887(5) Uani 1 1 d . . . . .
F14A F 0.6527(8) 0.0851(5) 0.0981(5) 0.231(3) Uani 0.7 1 d D . P B 1
N10 N 0.13327(18) 0.40419(18) 0.20090(9) 0.0911(5) Uani 1 1 d . . . . .
N18 N 0.2627(2) 0.7045(2) 0.41281(11) 0.1032(7) Uani 1 1 d . . . . .
N9 N 0.21069(18) 0.45103(17) 0.17330(9) 0.0895(5) Uani 1 1 d . . . . .
F10A F 0.5990(7) 0.3708(9) 0.4303(3) 0.187(3) Uani 0.6 1 d D . P A 1
N17 N 0.37511(18) 0.60353(18) 0.41268(10) 0.0943(6) Uani 1 1 d . . . . .
N19 N 0.1680(2) 0.4999(2) 0.43280(12) 0.1062(7) Uani 1 1 d . . . . .
N21 N 0.27206(18) 0.64229(18) 0.30719(10) 0.0928(6) Uani 1 1 d . . . . .
F12A F 0.7074(4) 0.4142(7) 0.3710(4) 0.196(3) Uani 0.6 1 d D . P A 1
N23 N 0.4784(2) 0.7564(2) 0.19814(12) 0.1098(7) Uani 1 1 d . . . . .
N20 N 0.11057(19) 0.5588(2) 0.34406(12) 0.1030(7) Uani 1 1 d . . . . .
N12 N -0.0011(2) 0.2388(2) 0.33117(13) 0.1101(7) Uani 1 1 d . . . . .
N13 N 0.0113(2) 0.1793(2) 0.20570(14) 0.1182(8) Uani 1 1 d . . . . .
N26 N -0.1277(4) 0.5043(4) 0.0425(2) 0.1755(18) Uani 1 1 d . . . . .
C11 C 0.4537(2) 0.4192(2) 0.24600(12) 0.0954(7) Uani 1 1 d . . . . .
C6 C 0.2943(3) 0.2280(2) 0.15452(15) 0.1075(9) Uani 1 1 d . . . . .
C10 C 0.4081(2) 0.3204(2) 0.22563(12) 0.0968(7) Uani 1 1 d . . . . .
C29 C 0.4129(3) 0.5862(2) 0.08256(13) 0.1039(8) Uani 1 1 d . . . . .
N6 N 0.4902(3) 0.8738(3) 0.3248(2) 0.1572(16) Uani 1 1 d . . . . .
C18 C 0.6159(2) 0.8014(2) 0.35258(14) 0.1033(8) Uani 1 1 d . . . . .
C28 C 0.4838(3) 0.5325(2) 0.08287(13) 0.1038(8) Uani 1 1 d . . . . .
C34 C 0.1861(2) 0.5214(2) 0.14497(12) 0.0949(7) Uani 1 1 d . . . . .
C24 C 0.5164(3) 0.3929(3) 0.11262(15) 0.1132(9) Uani 1 1 d . . . . .
H24 H 0.498220 0.335763 0.131124 0.136 Uiso 1 1 calc R U . . .
C9 C 0.4307(3) 0.2393(3) 0.24404(16) 0.1156(10) Uani 1 1 d . . . . .
H9 H 0.476812 0.243638 0.274107 0.139 Uiso 1 1 calc R U . . .
C83 C 0.4000(3) 0.7870(2) 0.20261(14) 0.1138(10) Uani 1 1 d . . . . .
C33 C 0.2611(3) 0.5795(2) 0.11310(12) 0.0980(7) Uani 1 1 d . . . . .
C57 C 0.2779(2) 0.3106(2) 0.34014(12) 0.0957(7) Uani 1 1 d . . . . .
C30 C 0.4149(3) 0.6671(3) 0.05394(15) 0.1175(10) Uani 1 1 d . . . . .
H30 H 0.467492 0.695631 0.033475 0.141 Uiso 1 1 calc R U . . .
C19 C 0.5732(3) 0.8826(2) 0.35625(15) 0.1072(8) Uani 1 1 d . . . . .
C14 C 0.5943(2) 0.6470(2) 0.31897(13) 0.0988(7) Uani 1 1 d . . . . .
C56 C 0.2391(3) 0.2108(2) 0.31730(14) 0.1026(8) Uani 1 1 d . . . . .
C12 C 0.5231(2) 0.4664(2) 0.28870(13) 0.0999(7) Uani 1 1 d . . . . .
H12 H 0.556172 0.438783 0.314585 0.120 Uiso 1 1 calc R U . . .
C32 C 0.2613(3) 0.6625(3) 0.08538(15) 0.1136(9) Uani 1 1 d . . . . .
H32 H 0.209656 0.688044 0.087024 0.136 Uiso 1 1 calc R U . . .
C13 C 0.5330(2) 0.5629(2) 0.28495(12) 0.0949(7) Uani 1 1 d . . . . .
C27 C 0.5720(3) 0.5607(3) 0.05872(16) 0.1276(12) Uani 1 1 d . . . . .
H27 H 0.590143 0.618389 0.040687 0.153 Uiso 1 1 calc R U . . .
C96 C -0.1077(4) 0.4348(5) 0.0396(2) 0.1415(14) Uani 1 1 d . . . . .
C41 C -0.1101(2) 0.3076(3) 0.27938(15) 0.1101(9) Uani 1 1 d . . . . .
C51 C 0.0438(3) 0.1024(3) 0.20868(18) 0.1206(11) Uani 1 1 d . . . . .
C31 C 0.3391(4) 0.7053(3) 0.05584(16) 0.1287(12) Uani 1 1 d . . . . .
H31 H 0.340592 0.760380 0.037006 0.154 Uiso 1 1 calc R U . . .
C35 C 0.0908(3) 0.5184(2) 0.15320(13) 0.1032(8) Uani 1 1 d . . . . .
H35 H 0.055691 0.557560 0.138406 0.124 Uiso 1 1 calc R U . . .
C87 C 0.5509(4) 0.8090(3) 0.16927(17) 0.1316(13) Uani 1 1 d . . . . .
C59 C 0.3574(2) 0.4495(2) 0.38094(12) 0.0942(7) Uani 1 1 d . . . . .
C58 C 0.3609(2) 0.3567(2) 0.37397(13) 0.1021(8) Uani 1 1 d . . . . .
H58 H 0.409380 0.331655 0.389135 0.122 Uiso 1 1 calc R U . . .
C20 C 0.6176(3) 0.9627(3) 0.39086(18) 0.1302(12) Uani 1 1 d . . . . .
H20 H 0.673801 0.966237 0.414515 0.156 Uiso 1 1 calc R U . . .
C5 C 0.2310(3) 0.2385(2) 0.10653(15) 0.1074(9) Uani 1 1 d . . . . .
C21 C 0.5792(4) 1.0361(3) 0.3904(2) 0.1387(14) Uani 1 1 d . . . . .
H21 H 0.610721 1.091553 0.412557 0.166 Uiso 1 1 calc R U . . .
C1 C 0.1938(3) 0.3494(3) 0.04912(14) 0.1101(9) Uani 1 1 d . . . . .
H1 H 0.203352 0.413393 0.040512 0.132 Uiso 1 1 calc R U . . .
C36 C 0.0590(2) 0.4451(2) 0.18790(12) 0.0979(7) Uani 1 1 d . . . . .
C7 C 0.3126(4) 0.1444(3) 0.17115(18) 0.1225(11) Uani 1 1 d . . . . .
H7 H 0.279334 0.085082 0.152778 0.147 Uiso 1 1 calc R U . . .
C52 C 0.1220(3) 0.1074(2) 0.25236(17) 0.1149(10) Uani 1 1 d . . . . .
C37 C -0.0345(2) 0.4059(3) 0.21224(13) 0.1022(8) Uani 1 1 d . . . . .
C25 C 0.6043(3) 0.4189(4) 0.08741(18) 0.1316(12) Uani 1 1 d . . . . .
H25 H 0.643447 0.378802 0.088335 0.158 Uiso 1 1 calc R U . . .
C60 C 0.4211(2) 0.5353(2) 0.41188(12) 0.0972(7) Uani 1 1 d . . . . .
F16A F 0.5989(11) 0.1806(10) 0.0490(4) 0.333(6) Uani 0.7 1 d D . P B 1
C80 C 0.1910(2) 0.6549(2) 0.27718(13) 0.1016(8) Uani 1 1 d . . . . .
C61 C 0.5151(3) 0.5531(3) 0.43924(14) 0.1129(9) Uani 1 1 d . . . . .
H61 H 0.546413 0.506244 0.438865 0.135 Uiso 1 1 calc R U . . .
C15 C 0.6857(3) 0.6487(3) 0.34471(16) 0.1164(10) Uani 1 1 d . . . . .
H15 H 0.707927 0.595797 0.341970 0.140 Uiso 1 1 calc R U . . .
C8 C 0.3811(4) 0.1515(3) 0.21540(19) 0.1299(12) Uani 1 1 d . . . . .
H8 H 0.394806 0.096106 0.226590 0.156 Uiso 1 1 calc R U . . .
C55 C 0.2718(3) 0.1368(3) 0.33671(18) 0.1225(11) Uani 1 1 d . . . . .
H55 H 0.323373 0.148283 0.364725 0.147 Uiso 1 1 calc R U . . .
C42 C -0.0923(2) 0.2497(3) 0.32552(16) 0.1108(9) Uani 1 1 d . . . . .
C54 C 0.2246(4) 0.0440(3) 0.3127(2) 0.1380(14) Uani 1 1 d . . . . .
H54 H 0.242478 -0.007980 0.326004 0.166 Uiso 1 1 calc R U . . .
C64 C 0.4195(2) 0.6877(3) 0.44057(13) 0.1042(8) Uani 1 1 d . . . . .
C43 C -0.1607(3) 0.2138(3) 0.36290(17) 0.1205(11) Uani 1 1 d . . . . .
H43 H -0.222834 0.222666 0.358750 0.145 Uiso 1 1 calc R U . . .
C2 C 0.1292(3) 0.2774(4) 0.01546(19) 0.1310(12) Uani 1 1 d . . . . .
H2 H 0.096400 0.292263 -0.015873 0.157 Uiso 1 1 calc R U . . .
C38 C -0.1244(3) 0.4201(3) 0.19279(17) 0.1260(12) Uani 1 1 d . . . . .
H38 H -0.127559 0.459336 0.163840 0.151 Uiso 1 1 calc R U . . .
C79 C 0.0971(3) 0.6065(3) 0.29942(16) 0.1106(10) Uani 1 1 d . . . . .
C63 C 0.5150(3) 0.7091(3) 0.46883(15) 0.1209(11) Uani 1 1 d . . . . .
H63 H 0.545582 0.767883 0.488233 0.145 Uiso 1 1 calc R U . . .
C26 C 0.6324(3) 0.5050(4) 0.06107(18) 0.1354(13) Uani 1 1 d . . . . .
H26 H 0.691902 0.524593 0.045107 0.162 Uiso 1 1 calc R U . . .
C69 C 0.1972(3) 0.7536(3) 0.41019(17) 0.1206(10) Uani 1 1 d . . . . .
H69 H 0.133459 0.724505 0.392211 0.145 Uiso 1 1 calc R U . . .
C81 C 0.2230(3) 0.7120(3) 0.23412(14) 0.1115(9) Uani 1 1 d . . . . .
H81 H 0.183346 0.732644 0.208160 0.134 Uiso 1 1 calc R U . . .
C62 C 0.5622(3) 0.6404(3) 0.46704(15) 0.1195(10) Uani 1 1 d . . . . .
H62 H 0.626303 0.653368 0.484756 0.143 Uiso 1 1 calc R U . . .
C82 C 0.3242(3) 0.7322(2) 0.23727(13) 0.1023(8) Uani 1 1 d . . . . .
C53 C 0.1520(4) 0.0293(3) 0.2697(2) 0.1351(14) Uani 1 1 d . . . . .
H53 H 0.123199 -0.031604 0.252329 0.162 Uiso 1 1 calc R U . . .
C4 C 0.1641(3) 0.1620(3) 0.0743(2) 0.1317(12) Uani 1 1 d . . . . .
H4A H 0.154113 0.098252 0.083544 0.158 Uiso 1 1 calc R U . . .
N25 N 0.3686(8) 0.2055(10) 0.0085(5) 0.289(5) Uani 1 1 d . . . . .
C65 C 0.3549(3) 0.7476(3) 0.43941(13) 0.1077(9) Uani 1 1 d . . . . .
C17 C 0.7084(3) 0.8085(3) 0.37911(18) 0.1215(10) Uani 1 1 d . . . . .
H17 H 0.746104 0.864468 0.399537 0.146 Uiso 1 1 calc R U . . .
C3 C 0.1127(4) 0.1824(4) 0.0283(2) 0.1401(14) Uani 1 1 d . . . . .
H3 H 0.067487 0.132329 0.006164 0.168 Uiso 1 1 calc R U . . .
C44 C -0.1357(3) 0.1655(3) 0.4056(2) 0.1322(13) Uani 1 1 d . . . . .
H44 H -0.180992 0.140249 0.430596 0.159 Uiso 1 1 calc R U . . .
C40 C -0.2012(3) 0.3192(4) 0.2611(2) 0.1346(13) Uani 1 1 d . . . . .
H40 H -0.257735 0.289325 0.278440 0.161 Uiso 1 1 calc R U . . .
C74 C 0.0658(3) 0.4713(3) 0.42119(16) 0.1135(10) Uani 1 1 d . . . . .
C70 C 0.2051(3) 0.4694(3) 0.47763(17) 0.1232(11) Uani 1 1 d . . . . .
H70 H 0.274201 0.489018 0.486169 0.148 Uiso 1 1 calc R U . . .
C50 C 0.0062(4) 0.0244(3) 0.1704(2) 0.1489(16) Uani 1 1 d . . . . .
H50 H 0.029315 -0.028236 0.172496 0.179 Uiso 1 1 calc R U . . .
C75 C 0.0332(2) 0.5120(3) 0.37229(17) 0.1162(11) Uani 1 1 d . . . . .
C16 C 0.7437(3) 0.7330(3) 0.37507(19) 0.1306(12) Uani 1 1 d . . . . .
H16 H 0.806132 0.737273 0.392420 0.157 Uiso 1 1 calc R U . . .
C39 C -0.2072(3) 0.3742(4) 0.2178(2) 0.1372(14) Uani 1 1 d . . . . .
H39 H -0.268495 0.380557 0.205155 0.165 Uiso 1 1 calc R U . . .
C84 C 0.3876(4) 0.8668(3) 0.17664(19) 0.1401(14) Uani 1 1 d . . . . .
H84 H 0.330736 0.884316 0.178890 0.168 Uiso 1 1 calc R U . . .
C49 C -0.0673(5) 0.0278(4) 0.1290(3) 0.166(2) Uani 1 1 d . . . . .
H49 H -0.092394 -0.022639 0.102836 0.199 Uiso 1 1 calc R U . . .
C22 C 0.4945(4) 1.0286(4) 0.3574(2) 0.1530(17) Uani 1 1 d . . . . .
H22A H 0.464826 1.076722 0.357412 0.184 Uiso 1 1 calc R U . . .
C66 C 0.3831(4) 0.8397(3) 0.46446(19) 0.1362(13) Uani 1 1 d . . . . .
H66 H 0.446396 0.866981 0.483240 0.163 Uiso 1 1 calc R U . . .
C95 C -0.0859(5) 0.3465(5) 0.0395(3) 0.178(2) Uani 1 1 d . . . . .
H95A H -0.065182 0.335563 0.005023 0.267 Uiso 1 1 calc R U . . .
H95B H -0.144644 0.293910 0.045790 0.267 Uiso 1 1 calc R U . . .
H95C H -0.033031 0.350376 0.067640 0.267 Uiso 1 1 calc R U . . .
C47 C -0.0604(4) 0.1784(3) 0.1667(2) 0.1368(13) Uani 1 1 d . . . . .
H47 H -0.084149 0.230699 0.165921 0.164 Uiso 1 1 calc R U . . .
C48 C -0.1023(4) 0.1044(4) 0.1267(2) 0.1544(17) Uani 1 1 d . . . . .
H48 H -0.151691 0.107135 0.099859 0.185 Uiso 1 1 calc R U . . .
C46 C 0.0214(3) 0.1938(3) 0.37367(18) 0.1261(11) Uani 1 1 d . . . . .
H46 H 0.084952 0.188018 0.378666 0.151 Uiso 1 1 calc R U . . .
C85 C 0.4642(6) 0.9194(4) 0.1471(2) 0.170(2) Uani 1 1 d . . . . .
H85 H 0.460306 0.974196 0.129607 0.204 Uiso 1 1 calc R U . . .
C67 C 0.3161(5) 0.8893(4) 0.4610(2) 0.1493(16) Uani 1 1 d . . . . .
H67 H 0.334016 0.951224 0.477003 0.179 Uiso 1 1 calc R U . . .
C94 C 0.3638(8) 0.1223(12) 0.0139(4) 0.230(4) Uani 1 1 d . . . . .
C73 C 0.0023(4) 0.4096(3) 0.4547(2) 0.1383(15) Uani 1 1 d . . . . .
H73 H -0.066878 0.390143 0.446765 0.166 Uiso 1 1 calc R U . . .
C77 C -0.0765(3) 0.5611(4) 0.3096(2) 0.1478(17) Uani 1 1 d . . . . .
H77 H -0.140421 0.562210 0.298206 0.177 Uiso 1 1 calc R U . . .
C78 C 0.0024(3) 0.6090(4) 0.28023(19) 0.1340(14) Uani 1 1 d . . . . .
H78 H -0.007574 0.641218 0.249164 0.161 Uiso 1 1 calc R U . . .
C68 C 0.2220(4) 0.8470(3) 0.4337(2) 0.1389(14) Uani 1 1 d . . . . .
H68 H 0.175856 0.879958 0.430927 0.167 Uiso 1 1 calc R U . . .
C86 C 0.5449(6) 0.8898(4) 0.1442(3) 0.166(2) Uani 1 1 d . . . . .
H86 H 0.596582 0.925106 0.124785 0.199 Uiso 1 1 calc R U . . .
C23 C 0.4554(5) 0.9477(4) 0.3247(3) 0.183(3) Uani 1 1 d . . . . .
H23 H 0.399943 0.943571 0.300259 0.220 Uiso 1 1 calc R U . . .
C72 C 0.0466(5) 0.3781(4) 0.5006(2) 0.1519(17) Uani 1 1 d . . . . .
H72 H 0.006877 0.335033 0.523201 0.182 Uiso 1 1 calc R U . . .
C45 C -0.0448(3) 0.1545(3) 0.4114(2) 0.1334(13) Uani 1 1 d . . . . .
H45 H -0.026747 0.121076 0.440152 0.160 Uiso 1 1 calc R U . . .
C76 C -0.0621(3) 0.5128(4) 0.3544(2) 0.1438(16) Uani 1 1 d . . . . .
H76 H -0.116035 0.480396 0.373134 0.173 Uiso 1 1 calc R U . . .
C71 C 0.1448(5) 0.4097(4) 0.5118(2) 0.1468(16) Uani 1 1 d . . . . .
H71 H 0.173677 0.391238 0.543286 0.176 Uiso 1 1 calc R U . . .
B3 B 0.6554(3) 0.3392(3) 0.40153(18) 0.1148(11) Uani 1 1 d D . . . .
C92A C 0.7731(10) 0.7172(14) 0.2023(7) 0.199(5) Uani 0.3 1 d DG U P C 1
H92A H 0.804441 0.693386 0.230890 0.239 Uiso 0.3 1 calc R U P C 1
C91A C 0.8139(9) 0.7330(15) 0.1532(8) 0.198(5) Uani 0.3 1 d DG U P C 1
H91A H 0.872517 0.719758 0.148909 0.237 Uiso 0.3 1 calc R U P C 1
C90A C 0.7670(11) 0.7685(16) 0.1105(6) 0.186(6) Uani 0.3 1 d DG U P C 1
H90A H 0.794323 0.779095 0.077604 0.223 Uiso 0.3 1 calc R U P C 1
C89A C 0.6794(9) 0.7883(12) 0.1169(3) 0.181(7) Uani 0.3 1 d DG U P C 1
H89A H 0.648053 0.812063 0.088280 0.217 Uiso 0.3 1 calc R U P C 1
C88 C 0.6386(3) 0.7725(3) 0.1660(2) 0.1375(13) Uani 1 1 d DG . . . .
N24A N 0.6855(8) 0.7369(11) 0.2087(4) 0.196(6) Uani 0.3 1 d DG U P C 1
B1 B 0.2026(5) 0.0948(4) 0.4796(2) 0.1318(14) Uani 1 1 d . . . . .
C93 C 0.3553(10) 0.0255(8) 0.0239(5) 0.281(6) Uani 1 1 d . . . . .
H93A H 0.321715 -0.015001 -0.007574 0.421 Uiso 1 1 calc R U . . .
H93B H 0.317436 0.004828 0.054189 0.421 Uiso 1 1 calc R U . . .
H93C H 0.420842 0.020449 0.032017 0.421 Uiso 1 1 calc R U . . .
B4 B 0.6394(6) 0.1711(5) 0.1013(4) 0.165(2) Uani 1 1 d D . . . .
N28A N 0.0029(14) 0.8058(12) 0.3334(9) 0.316(7) Uani 0.7 1 d D U P D 1
C100 C -0.0274(15) 0.8683(13) 0.3357(9) 0.287(6) Uani 0.7 1 d D U P D 1
C99A C -0.0402(10) 0.9479(12) 0.3666(8) 0.277(6) Uani 0.7 1 d D U P D 1
H99A H -0.055901 0.992672 0.342174 0.416 Uiso 0.7 1 calc R U P D 1
H99B H 0.020558 0.980610 0.389344 0.416 Uiso 0.7 1 calc R U P D 1
H99C H -0.093879 0.922738 0.388780 0.416 Uiso 0.7 1 calc R U P D 1
N27B N 0.7855(15) 0.9864(14) 0.2664(7) 0.294(8) Uani 0.7 1 d D U P E 1
C98B C 0.7341(14) 1.0300(12) 0.2530(8) 0.227(6) Uani 0.7 1 d D U P E 1
C97B C 0.6565(14) 1.0743(14) 0.2456(9) 0.312(9) Uani 0.7 1 d D U P E 1
N27A N 0.914(3) 0.839(2) 0.2734(18) 0.314(16) Uani 0.3 1 d D U P F 2
C98A C 0.881(4) 0.899(3) 0.282(2) 0.307(18) Uani 0.3 1 d D U P F 2
C97A C 0.859(3) 0.988(2) 0.2916(15) 0.214(11) Uani 0.3 1 d D U P F 2
F13B F 0.6807(13) 0.1392(13) 0.1477(7) 0.226(6) Uani 0.3 1 d D U P B 2
F11B F 0.6439(10) 0.3069(12) 0.3502(3) 0.167(5) Uani 0.4 1 d D U P A 2
F10B F 0.5607(7) 0.2774(11) 0.4113(7) 0.197(4) Uani 0.4 1 d D U P A 2
F12B F 0.6550(15) 0.4255(8) 0.4104(8) 0.225(6) Uani 0.4 1 d D U P A 2
F16B F 0.7017(14) 0.2393(12) 0.0785(8) 0.183(7) Uani 0.3 1 d D U P B 2
F14B F 0.5867(17) 0.1064(17) 0.0681(9) 0.239(7) Uani 0.3 1 d D U P B 2
F5A F 0.1629(9) 0.8975(8) 0.1462(5) 0.254(6) Uani 0.7 1 d . . P G 1
F6A F 0.0277(4) 0.8725(4) 0.08690(19) 0.263(3) Uani 1 1 d D . . . .
F8A F 0.0692(11) 0.7495(9) 0.1210(6) 0.296(6) Uani 0.7 1 d D . P G 1
F7A F 0.1564(9) 0.8306(8) 0.0639(4) 0.281(5) Uani 0.7 1 d D . P G 1
B2A B 0.0987(7) 0.8424(7) 0.1065(4) 0.198(4) Uani 1 1 d . . . . .
C99B C -0.0101(13) 0.7743(15) 0.3828(11) 0.170(6) Uani 0.3 1 d D U P H 2
H99D H -0.071274 0.732548 0.363648 0.256 Uiso 0.3 1 calc R U P H 2
H99E H -0.000148 0.749804 0.417948 0.256 Uiso 0.3 1 calc R U P H 2
H99F H 0.044985 0.776663 0.362790 0.256 Uiso 0.3 1 calc R U P H 2
C1A C -0.0147(17) 0.8505(16) 0.3878(11) 0.173(6) Uani 0.3 1 d D U P H 2
N28B N -0.037(2) 0.872(2) 0.4438(11) 0.268(9) Uani 0.3 1 d D U P H 2
F7B F 0.0598(12) 0.8168(12) 0.1652(7) 0.191(5) Uani 0.3 1 d D U P G 2
F6B F 0.1775(13) 0.9176(14) 0.1148(8) 0.211(8) Uani 0.3 1 d D U P G 2
F8B F 0.0859(15) 0.7613(12) 0.0855(8) 0.184(6) Uani 0.3 1 d D U P G 2
N24B N 0.6362(6) 0.6918(6) 0.1923(4) 0.175(3) Uani 0.7 1 d D U P C 2
C92B C 0.7108(6) 0.6517(8) 0.1899(4) 0.174(3) Uani 0.7 1 d D U P C 2
H92B H 0.705041 0.594970 0.208003 0.209 Uiso 0.7 1 calc R U P C 2
C90B C 0.7888(9) 0.7653(10) 0.1336(5) 0.191(3) Uani 0.7 1 d D U P C 2
H90B H 0.839100 0.790302 0.111258 0.229 Uiso 0.7 1 calc R U P C 2
C89B C 0.7170(9) 0.8079(9) 0.1343(5) 0.195(4) Uani 0.7 1 d D U P C 2
H89B H 0.720336 0.861190 0.113401 0.234 Uiso 0.7 1 calc R U P C 2
C91B C 0.7921(7) 0.6896(8) 0.1630(4) 0.175(3) Uani 0.7 1 d D U P C 2
H91B H 0.845239 0.665377 0.164742 0.210 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 79.79(11) . . ?
N8 Fe0A N1 98.31(11) . . ?
N8 Fe0A N3 101.55(10) . . ?
N8 Fe0A N9 79.88(10) . . ?
N7 Fe0A N9 159.65(10) . . ?
N1 Fe0A N7 94.13(11) . . ?
N1 Fe0A N9 88.11(10) . . ?
N2 Fe0A N8 173.57(10) . . ?
N2 Fe0A N7 93.94(11) . . ?
N2 Fe0A N1 80.65(12) . . ?
N2 Fe0A N3 79.50(11) . . ?
N2 Fe0A N9 106.38(10) . . ?
N3 Fe0A N7 88.44(11) . . ?
N3 Fe0A N1 160.11(11) . . ?
N3 Fe0A N9 96.31(10) . . ?
N18 Fe0B N16 159.41(11) . . ?
N17 Fe0B N16 80.22(11) . . ?
N17 Fe0B N18 79.20(12) . . ?
N17 Fe0B N19 97.39(12) . . ?
N17 Fe0B N21 101.76(10) . . ?
N19 Fe0B N16 87.89(10) . . ?
N19 Fe0B N18 93.99(11) . . ?
N21 Fe0B N16 95.72(10) . . ?
N21 Fe0B N18 89.20(11) . . ?
N21 Fe0B N19 160.84(12) . . ?
N20 Fe0B N16 105.54(11) . . ?
N20 Fe0B N18 95.00(12) . . ?
N20 Fe0B N17 173.90(11) . . ?
N20 Fe0B N19 81.02(13) . . ?
N20 Fe0B N21 79.88(12) . . ?
N14 Fe0C N15 76.99(10) . . ?
N14 Fe0C N10 120.75(10) . . ?
N14 Fe0C N12 88.57(10) . . ?
N14 Fe0C N13 72.63(12) . . ?
N15 Fe0C N10 102.13(9) . . ?
N15 Fe0C N12 91.01(10) . . ?
N15 Fe0C N13 149.48(10) . . ?
N11 Fe0C N14 151.40(11) . . ?
N11 Fe0C N15 123.73(9) . . ?
N11 Fe0C N10 77.16(10) . . ?
N11 Fe0C N12 72.90(11) . . ?
N11 Fe0C N13 85.82(11) . . ?
N10 Fe0C N12 149.74(10) . . ?
N10 Fe0C N13 91.07(11) . . ?
N12 Fe0C N13 91.03(12) . . ?
C29 N8 Fe0A 120.1(2) . . ?
C29 N8 C33 120.1(3) . . ?
C33 N8 Fe0A 119.8(2) . . ?
C28 N7 Fe0A 114.1(2) . . ?
C24 N7 Fe0A 127.2(2) . . ?
C24 N7 C28 118.5(3) . . ?
C5 N1 Fe0A 113.9(2) . . ?
C1 N1 Fe0A 127.2(2) . . ?
C1 N1 C5 118.8(3) . . ?
C6 N2 Fe0A 118.9(2) . . ?
C6 N2 C10 120.8(3) . . ?
C10 N2 Fe0A 119.1(2) . . ?
C56 N14 Fe0C 117.1(2) . . ?
C56 N14 C52 120.7(3) . . ?
C52 N14 Fe0C 120.6(3) . . ?
N3 N4 H4 124.2 . . ?
N3 N4 C13 111.5(2) . . ?
C13 N4 H4 124.2 . . ?
N16 N15 Fe0C 140.27(18) . . ?
N16 N15 C57 106.8(2) . . ?
C57 N15 Fe0C 112.5(2) . . ?
N4 N3 Fe0A 139.18(19) . . ?
N4 N3 C11 105.6(2) . . ?
C11 N3 Fe0A 115.0(2) . . ?
N21 N22 H22 124.0 . . ?
N21 N22 C82 112.1(3) . . ?
C82 N22 H22 124.0 . . ?
C41 N11 Fe0C 120.6(2) . . ?
C37 N11 Fe0C 117.4(2) . . ?
C37 N11 C41 120.2(3) . . ?
C18 N5 C14 118.4(3) . . ?
N15 N16 Fe0B 138.04(18) . . ?
N15 N16 C59 108.0(2) . . ?
C59 N16 Fe0B 112.2(2) . . ?
N9 N10 Fe0C 140.19(18) . . ?
N9 N10 C36 106.8(2) . . ?
C36 N10 Fe0C 112.01(19) . . ?
C69 N18 Fe0B 126.7(3) . . ?
C69 N18 C65 118.2(3) . . ?
C65 N18 Fe0B 114.9(2) . . ?
N10 N9 Fe0A 138.01(18) . . ?
N10 N9 C34 108.1(2) . . ?
C34 N9 Fe0A 112.11(19) . . ?
C60 N17 Fe0B 119.5(2) . . ?
C64 N17 Fe0B 120.0(2) . . ?
C64 N17 C60 120.5(3) . . ?
C74 N19 Fe0B 114.1(3) . . ?
C70 N19 Fe0B 127.5(3) . . ?
C70 N19 C74 118.2(3) . . ?
N22 N21 Fe0B 139.42(19) . . ?
N22 N21 C80 105.0(2) . . ?
C80 N21 Fe0B 115.2(2) . . ?
C83 N23 C87 117.9(3) . . ?
C79 N20 Fe0B 119.1(2) . . ?
C79 N20 C75 121.5(3) . . ?
C75 N20 Fe0B 118.4(3) . . ?
C42 N12 Fe0C 115.1(2) . . ?
C46 N12 Fe0C 127.2(2) . . ?
C46 N12 C42 117.7(3) . . ?
C51 N13 Fe0C 114.4(3) . . ?
C47 N13 Fe0C 126.8(3) . . ?
C47 N13 C51 118.6(4) . . ?
N3 C11 C10 114.0(3) . . ?
N3 C11 C12 110.1(3) . . ?
C12 C11 C10 135.9(3) . . ?
N2 C6 C5 111.5(3) . . ?
N2 C6 C7 120.9(4) . . ?
C7 C6 C5 127.4(3) . . ?
N2 C10 C11 111.4(2) . . ?
N2 C10 C9 121.1(3) . . ?
C9 C10 C11 127.4(3) . . ?
N8 C29 C28 111.9(3) . . ?
N8 C29 C30 120.9(3) . . ?
C30 C29 C28 127.1(3) . . ?
C19 N6 C23 117.7(4) . . ?
N5 C18 C19 116.5(3) . . ?
N5 C18 C17 122.1(3) . . ?
C17 C18 C19 121.4(3) . . ?
N7 C28 C29 113.8(3) . . ?
N7 C28 C27 120.7(3) . . ?
C27 C28 C29 125.5(3) . . ?
N9 C34 C33 115.7(3) . . ?
N9 C34 C35 110.0(3) . . ?
C35 C34 C33 134.3(3) . . ?
N7 C24 H24 119.2 . . ?
N7 C24 C25 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
C10 C9 H9 121.5 . . ?
C8 C9 C10 117.1(4) . . ?
C8 C9 H9 121.5 . . ?
N23 C83 C82 117.3(3) . . ?
N23 C83 C84 123.4(4) . . ?
C84 C83 C82 119.3(4) . . ?
N8 C33 C34 111.2(2) . . ?
N8 C33 C32 120.8(3) . . ?
C32 C33 C34 128.0(3) . . ?
N15 C57 C56 117.9(3) . . ?
C58 C57 N15 111.1(3) . . ?
C58 C57 C56 131.0(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.2 . . ?
N6 C19 C18 116.9(3) . . ?
N6 C19 C20 120.8(4) . . ?
C20 C19 C18 122.3(3) . . ?
N5 C14 C13 117.5(3) . . ?
N5 C14 C15 122.7(3) . . ?
C15 C14 C13 119.9(3) . . ?
N14 C56 C57 113.9(3) . . ?
N14 C56 C55 122.2(4) . . ?
C55 C56 C57 123.8(4) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 C11 105.6(3) . . ?
C13 C12 H12 127.2 . . ?
C33 C32 H32 120.7 . . ?
C31 C32 C33 118.6(4) . . ?
C31 C32 H32 120.7 . . ?
N4 C13 C14 122.0(3) . . ?
N4 C13 C12 107.2(3) . . ?
C12 C13 C14 130.8(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.6 . . ?
N26 C96 C95 175.9(6) . . ?
N11 C41 C42 114.3(3) . . ?
N11 C41 C40 119.8(4) . . ?
C40 C41 C42 125.9(3) . . ?
N13 C51 C52 116.0(3) . . ?
N13 C51 C50 121.2(4) . . ?
C50 C51 C52 122.8(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C34 C35 H35 127.6 . . ?
C36 C35 C34 104.8(3) . . ?
C36 C35 H35 127.6 . . ?
N23 C87 C86 121.6(5) . . ?
N23 C87 C88 116.0(4) . . ?
C86 C87 C88 122.4(5) . . ?
N16 C59 C58 109.7(3) . . ?
N16 C59 C60 116.4(3) . . ?
C58 C59 C60 133.9(3) . . ?
C57 C58 C59 104.3(3) . . ?
C57 C58 H58 127.9 . . ?
C59 C58 H58 127.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
N1 C5 C6 114.2(3) . . ?
N1 C5 C4 121.0(4) . . ?
C4 C5 C6 124.8(4) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 H1 118.6 . . ?
N10 C36 C37 117.8(3) . . ?
C35 C36 N10 110.2(3) . . ?
C35 C36 C37 132.0(3) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.3(4) . . ?
C8 C7 H7 120.9 . . ?
N14 C52 C51 114.6(3) . . ?
N14 C52 C53 120.1(4) . . ?
C53 C52 C51 125.3(4) . . ?
N11 C37 C36 113.9(3) . . ?
N11 C37 C38 121.8(3) . . ?
C38 C37 C36 124.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
N17 C60 C59 110.5(2) . . ?
N17 C60 C61 120.2(3) . . ?
C61 C60 C59 129.3(3) . . ?
N21 C80 C79 112.6(3) . . ?
N21 C80 C81 109.5(3) . . ?
C81 C80 C79 137.9(3) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(4) . . ?
C62 C61 H61 120.2 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 117.6(4) . . ?
C16 C15 H15 121.2 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C56 C55 H55 121.2 . . ?
C56 C55 C54 117.6(4) . . ?
C54 C55 H55 121.2 . . ?
N12 C42 C41 115.0(3) . . ?
N12 C42 C43 121.4(4) . . ?
C43 C42 C41 123.5(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 C55 120.4(4) . . ?
C53 C54 H54 119.8 . . ?
N17 C64 C63 121.3(4) . . ?
N17 C64 C65 111.8(3) . . ?
C63 C64 C65 126.8(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.3(4) . . ?
C44 C43 H43 120.3 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C37 C38 H38 121.2 . . ?
C39 C38 C37 117.6(4) . . ?
C39 C38 H38 121.2 . . ?
N20 C79 C80 112.1(3) . . ?
N20 C79 C78 121.0(4) . . ?
C78 C79 C80 126.9(4) . . ?
C64 C63 H63 121.0 . . ?
C62 C63 C64 118.0(4) . . ?
C62 C63 H63 121.0 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N18 C69 H69 119.0 . . ?
N18 C69 C68 122.0(4) . . ?
C68 C69 H69 119.0 . . ?
C80 C81 H81 126.8 . . ?
C82 C81 C80 106.3(3) . . ?
C82 C81 H81 126.8 . . ?
C61 C62 C63 120.4(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 120.6(3) . . ?
N22 C82 C81 107.1(3) . . ?
C81 C82 C83 132.3(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 H53 120.5 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4A 120.6 . . ?
N18 C65 C64 113.8(3) . . ?
N18 C65 C66 122.3(4) . . ?
C66 C65 C64 123.9(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(4) . . ?
C45 C44 H44 120.2 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
N19 C74 C75 113.6(3) . . ?
N19 C74 C73 121.2(5) . . ?
C73 C74 C75 125.2(4) . . ?
N19 C70 H70 119.0 . . ?
N19 C70 C71 122.1(5) . . ?
C71 C70 H70 119.0 . . ?
C51 C50 H50 120.8 . . ?
C51 C50 C49 118.4(4) . . ?
C49 C50 H50 120.8 . . ?
N20 C75 C74 112.3(3) . . ?
N20 C75 C76 119.2(5) . . ?
C76 C75 C74 128.5(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C83 C84 H84 121.6 . . ?
C83 C84 C85 116.9(5) . . ?
C85 C84 H84 121.6 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C21 C22 H22A 121.6 . . ?
C23 C22 C21 116.7(5) . . ?
C23 C22 H22A 121.6 . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 118.9(5) . . ?
C67 C66 H66 120.5 . . ?
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 117.8 . . ?
N13 C47 C48 124.4(5) . . ?
C48 C47 H47 117.8 . . ?
C49 C48 C47 116.8(5) . . ?
C49 C48 H48 121.6 . . ?
C47 C48 H48 121.6 . . ?
N12 C46 H46 118.4 . . ?
N12 C46 C45 123.3(4) . . ?
C45 C46 H46 118.4 . . ?
C84 C85 H85 120.3 . . ?
C86 C85 C84 119.4(4) . . ?
C86 C85 H85 120.3 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.7(4) . . ?
C68 C67 H67 120.1 . . ?
N25 C94 C93 175.8(14) . . ?
C74 C73 H73 121.2 . . ?
C74 C73 C72 117.6(5) . . ?
C72 C73 H73 121.2 . . ?
C78 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.4(4) . . ?
C79 C78 H78 121.5 . . ?
C77 C78 C79 117.1(5) . . ?
C77 C78 H78 121.5 . . ?
C69 C68 H68 120.6 . . ?
C67 C68 C69 118.8(5) . . ?
C67 C68 H68 120.6 . . ?
C87 C86 H86 119.6 . . ?
C85 C86 C87 120.8(5) . . ?
C85 C86 H86 119.6 . . ?
N6 C23 C22 124.9(5) . . ?
N6 C23 H23 117.6 . . ?
C22 C23 H23 117.6 . . ?
C73 C72 H72 120.1 . . ?
C71 C72 C73 119.7(4) . . ?
C71 C72 H72 120.1 . . ?
C44 C45 C46 118.8(4) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.8(5) . . ?
C77 C76 H76 120.1 . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.1(6) . . ?
C72 C71 H71 119.4 . . ?
F9 B3 F12A 108.0(4) . . ?
F9 B3 F10B 106.5(6) . . ?
F11A B3 F9 114.2(6) . . ?
F11A B3 F12A 102.2(7) . . ?
F10A B3 F9 111.4(5) . . ?
F10A B3 F11A 112.1(8) . . ?
F10A B3 F12A 108.3(6) . . ?
F11B B3 F9 113.5(5) . . ?
F11B B3 F10B 92.9(9) . . ?
F12B B3 F9 116.3(7) . . ?
F12B B3 F11B 117.7(10) . . ?
F12B B3 F10B 106.2(10) . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A N24A 120.0 . . ?
N24A C92A H92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C90A C91A C92A 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 113.9(5) . . ?
C89A C88 N24A 120.0 . . ?
N24A C88 C87 125.6(5) . . ?
N24B C88 C87 117.1(4) . . ?
N24B C88 C89B 115.8(7) . . ?
C89B C88 C87 126.8(7) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 109.1(5) . . ?
F4 B1 F2 109.3(4) . . ?
F4 B1 F1 104.0(5) . . ?
F3 B1 F2 110.7(5) . . ?
F3 B1 F4 116.6(6) . . ?
F3 B1 F1 106.8(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 111.7(10) . . ?
F15A B4 F14A 119.9(7) . . ?
F15A B4 F16A 104.0(9) . . ?
F15A B4 F13B 85.3(11) . . ?
F13A B4 F14A 112.6(10) . . ?
F13A B4 F16A 103.2(9) . . ?
F14A B4 F16A 103.1(10) . . ?
F16B B4 F15A 124.1(12) . . ?
F16B B4 F13B 114.4(13) . . ?
F14B B4 F15A 103.3(14) . . ?
F14B B4 F13B 115.4(14) . . ?
F14B B4 F16B 112.0(14) . . ?
N28A C100 C99A 150(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 167(2) . . ?
N27A C98A C97A 169(5) . . ?
F5A B2A F8A 109.1(11) . . ?
F5A B2A F7A 107.3(11) . . ?
F6A B2A F5A 116.8(6) . . ?
F6A B2A F8A 114.9(11) . . ?
F6A B2A F7A 109.8(9) . . ?
F6A B2A F7B 96.9(9) . . ?
F6A B2A F6B 106.5(14) . . ?
F8A B2A F7A 97.0(8) . . ?
F6B B2A F7B 105.7(11) . . ?
F8B B2A F6A 108.7(10) . . ?
F8B B2A F7B 102.7(15) . . ?
F8B B2A F6B 131.0(16) . . ?
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 112(2) . . ?
C88 N24B C92B 121.0(6) . . ?
N24B C92B H92B 117.9 . . ?
C91B C92B N24B 124.2(8) . . ?
C91B C92B H92B 117.9 . . ?
C89B C90B H90B 117.7 . . ?
C91B C90B H90B 117.7 . . ?
C91B C90B C89B 124.5(9) . . ?
C88 C89B H89B 119.8 . . ?
C90B C89B C88 120.5(9) . . ?
C90B C89B H89B 119.8 . . ?
C92B C91B H91B 123.2 . . ?
C90B C91B C92B 113.6(9) . . ?
C90B C91B H91B 123.2 . . ?
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 1.913(2) . ?
Fe0A N7 2.013(3) . ?
Fe0A N1 1.990(3) . ?
Fe0A N2 1.905(2) . ?
Fe0A N3 1.980(3) . ?
Fe0A N9 2.021(2) . ?
Fe0B N16 2.011(2) . ?
Fe0B N18 2.007(3) . ?
Fe0B N17 1.918(3) . ?
Fe0B N19 1.986(3) . ?
Fe0B N21 1.975(3) . ?
Fe0B N20 1.904(3) . ?
Fe0C N14 2.124(3) . ?
Fe0C N15 2.156(3) . ?
Fe0C N11 2.115(2) . ?
Fe0C N10 2.159(2) . ?
Fe0C N12 2.270(3) . ?
Fe0C N13 2.301(3) . ?
F2 B1 1.359(6) . ?
F4 B1 1.342(6) . ?
F9 B3 1.339(5) . ?
F1 B1 1.360(7) . ?
N8 C29 1.340(4) . ?
N8 C33 1.346(4) . ?
F3 B1 1.301(7) . ?
N7 C28 1.370(4) . ?
N7 C24 1.357(4) . ?
F11A B3 1.328(8) . ?
F15A B4 1.286(10) . ?
N1 C5 1.360(4) . ?
N1 C1 1.335(5) . ?
N2 C6 1.346(4) . ?
N2 C10 1.355(4) . ?
N14 C56 1.330(5) . ?
N14 C52 1.352(5) . ?
N4 H4 0.8600 . ?
N4 N3 1.334(3) . ?
N4 C13 1.348(4) . ?
N15 N16 1.338(3) . ?
N15 C57 1.374(4) . ?
F13A B4 1.327(12) . ?
N3 C11 1.358(4) . ?
N22 H22 0.8600 . ?
N22 N21 1.338(3) . ?
N22 C82 1.343(4) . ?
N11 C41 1.342(4) . ?
N11 C37 1.334(4) . ?
N5 C18 1.341(4) . ?
N5 C14 1.351(4) . ?
N16 C59 1.366(4) . ?
F14A B4 1.333(10) . ?
N10 N9 1.347(3) . ?
N10 C36 1.386(4) . ?
N18 C69 1.345(5) . ?
N18 C65 1.353(5) . ?
N9 C34 1.368(4) . ?
F10A B3 1.309(6) . ?
N17 C60 1.360(4) . ?
N17 C64 1.335(4) . ?
N19 C74 1.373(5) . ?
N19 C70 1.327(5) . ?
N21 C80 1.373(4) . ?
F12A B3 1.385(7) . ?
N23 C83 1.341(5) . ?
N23 C87 1.343(5) . ?
N20 C79 1.345(5) . ?
N20 C75 1.355(5) . ?
N12 C42 1.351(4) . ?
N12 C46 1.316(5) . ?
N13 C51 1.347(5) . ?
N13 C47 1.331(6) . ?
N26 C96 1.145(7) . ?
C11 C10 1.439(5) . ?
C11 C12 1.381(5) . ?
C6 C5 1.461(5) . ?
C6 C7 1.387(5) . ?
C10 C9 1.394(4) . ?
C29 C28 1.465(5) . ?
C29 C30 1.378(5) . ?
N6 C19 1.317(5) . ?
N6 C23 1.326(6) . ?
C18 C19 1.503(5) . ?
C18 C17 1.382(5) . ?
C28 C27 1.384(5) . ?
C34 C33 1.440(5) . ?
C34 C35 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.394(6) . ?
C83 C82 1.474(5) . ?
C83 C84 1.390(5) . ?
C33 C32 1.399(4) . ?
C57 C56 1.466(5) . ?
C57 C58 1.351(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.369(6) . ?
C19 C20 1.378(5) . ?
C14 C13 1.455(5) . ?
C14 C15 1.382(5) . ?
C56 C55 1.382(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.367(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.360(7) . ?
C96 C95 1.421(8) . ?
C41 C42 1.480(5) . ?
C41 C40 1.391(5) . ?
C51 C52 1.456(6) . ?
C51 C50 1.402(6) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.367(5) . ?
C87 C86 1.362(7) . ?
C87 C88 1.517(7) . ?
C59 C58 1.384(4) . ?
C59 C60 1.443(5) . ?
C58 H58 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.352(6) . ?
C5 C4 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.359(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(6) . ?
C36 C37 1.459(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(6) . ?
C52 C53 1.400(6) . ?
C37 C38 1.400(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(7) . ?
C60 C61 1.380(5) . ?
F16A B4 1.393(10) . ?
C80 C79 1.457(5) . ?
C80 C81 1.382(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.374(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(6) . ?
C8 H8 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.398(6) . ?
C42 C43 1.391(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.372(7) . ?
C64 C63 1.399(5) . ?
C64 C65 1.460(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.359(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.362(6) . ?
C79 C78 1.395(5) . ?
C63 H63 0.9300 . ?
C63 C62 1.380(6) . ?
C26 H26 0.9300 . ?
C69 H69 0.9300 . ?
C69 C68 1.399(6) . ?
C81 H81 0.9300 . ?
C81 C82 1.365(5) . ?
C62 H62 0.9300 . ?
C53 H53 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C3 1.381(7) . ?
N25 C94 1.205(15) . ?
C65 C66 1.392(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.360(6) . ?
C3 H3 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.347(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.360(7) . ?
C74 C75 1.456(6) . ?
C74 C73 1.395(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.372(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.405(8) . ?
C75 C76 1.387(6) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C84 H84 0.9300 . ?
C84 C85 1.390(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.363(8) . ?
C22 H22A 0.9300 . ?
C22 C23 1.354(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.368(7) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.397(7) . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.386(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.358(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.380(7) . ?
C94 C93 1.406(15) . ?
C73 H73 0.9300 . ?
C73 C72 1.402(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.391(7) . ?
C77 C76 1.356(8) . ?
C78 H78 0.9300 . ?
C68 H68 0.9300 . ?
C86 H86 0.9300 . ?
C23 H23 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.318(8) . ?
C45 H45 0.9300 . ?
C76 H76 0.9300 . ?
C71 H71 0.9300 . ?
B3 F11B 1.331(9) . ?
B3 F10B 1.401(9) . ?
B3 F12B 1.280(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 1.345(8) . ?
C88 C89B 1.390(10) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
B4 F13B 1.393(13) . ?
B4 F16B 1.276(13) . ?
B4 F14B 1.237(19) . ?
N28A C100 1.132(8) . ?
C100 C99A 1.458(9) . ?
C99A H99A 0.9600 . ?
C99A H99B 0.9600 . ?
C99A H99C 0.9600 . ?
N27B C98B 1.144(8) . ?
C98B C97B 1.447(9) . ?
N27A C98A 1.144(9) . ?
C98A C97A 1.461(10) . ?
F5A B2A 1.334(10) . ?
F6A B2A 1.282(7) . ?
F8A B2A 1.347(14) . ?
F7A B2A 1.443(14) . ?
B2A F7B 1.612(19) . ?
B2A F6B 1.284(18) . ?
B2A F8B 1.241(15) . ?
C99B H99D 0.9600 . ?
C99B H99E 0.9600 . ?
C99B H99F 0.9600 . ?
C99B C1A 1.142(18) . ?
C1A N28B 1.506(19) . ?
N24B C92B 1.373(9) . ?
C92B H92B 0.9300 . ?
C92B C91B 1.352(11) . ?
C90B H90B 0.9300 . ?
C90B C89B 1.359(12) . ?
C90B C91B 1.341(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 1.6(4) . . . . ?
Fe0A N8 C29 C30 177.9(3) . . . . ?
Fe0A N8 C33 C34 0.6(3) . . . . ?
Fe0A N8 C33 C32 -179.1(3) . . . . ?
Fe0A N7 C28 C29 -5.3(4) . . . . ?
Fe0A N7 C28 C27 173.8(3) . . . . ?
Fe0A N7 C24 C25 -174.7(3) . . . . ?
Fe0A N1 C5 C6 -7.0(3) . . . . ?
Fe0A N1 C5 C4 174.7(3) . . . . ?
Fe0A N1 C1 C2 -175.7(3) . . . . ?
Fe0A N2 C6 C5 -8.7(4) . . . . ?
Fe0A N2 C6 C7 167.8(3) . . . . ?
Fe0A N2 C10 C11 8.9(3) . . . . ?
Fe0A N2 C10 C9 -167.0(3) . . . . ?
Fe0A N3 C11 C10 -5.6(3) . . . . ?
Fe0A N3 C11 C12 173.96(19) . . . . ?
Fe0A N9 C34 C33 -12.7(3) . . . . ?
Fe0A N9 C34 C35 166.0(2) . . . . ?
Fe0B N16 C59 C58 165.41(19) . . . . ?
Fe0B N16 C59 C60 -12.6(3) . . . . ?
Fe0B N18 C69 C68 -173.9(3) . . . . ?
Fe0B N18 C65 C64 -5.9(4) . . . . ?
Fe0B N18 C65 C66 175.9(3) . . . . ?
Fe0B N17 C60 C59 0.3(3) . . . . ?
Fe0B N17 C60 C61 -178.7(2) . . . . ?
Fe0B N17 C64 C63 178.8(2) . . . . ?
Fe0B N17 C64 C65 1.7(3) . . . . ?
Fe0B N19 C74 C75 -6.7(3) . . . . ?
Fe0B N19 C74 C73 173.8(3) . . . . ?
Fe0B N19 C70 C71 -174.0(3) . . . . ?
Fe0B N21 C80 C79 -6.5(3) . . . . ?
Fe0B N21 C80 C81 172.7(2) . . . . ?
Fe0B N20 C79 C80 8.6(3) . . . . ?
Fe0B N20 C79 C78 -169.2(3) . . . . ?
Fe0B N20 C75 C74 -7.1(4) . . . . ?
Fe0B N20 C75 C76 169.3(3) . . . . ?
Fe0C N14 C56 C57 -13.7(3) . . . . ?
Fe0C N14 C56 C55 164.0(3) . . . . ?
Fe0C N14 C52 C51 15.5(4) . . . . ?
Fe0C N14 C52 C53 -164.1(3) . . . . ?
Fe0C N15 N16 Fe0B 27.0(4) . . . . ?
Fe0C N15 N16 C59 -170.2(2) . . . . ?
Fe0C N15 C57 C56 -6.8(3) . . . . ?
Fe0C N15 C57 C58 173.81(19) . . . . ?
Fe0C N11 C41 C42 16.3(4) . . . . ?
Fe0C N11 C41 C40 -163.3(3) . . . . ?
Fe0C N11 C37 C36 -13.1(4) . . . . ?
Fe0C N11 C37 C38 164.3(3) . . . . ?
Fe0C N10 N9 Fe0A 32.0(5) . . . . ?
Fe0C N10 N9 C34 -165.3(2) . . . . ?
Fe0C N10 C36 C35 169.8(2) . . . . ?
Fe0C N10 C36 C37 -9.8(3) . . . . ?
Fe0C N12 C42 C41 -2.8(4) . . . . ?
Fe0C N12 C42 C43 -178.9(3) . . . . ?
Fe0C N12 C46 C45 -179.7(3) . . . . ?
Fe0C N13 C51 C52 5.4(4) . . . . ?
Fe0C N13 C51 C50 -172.4(4) . . . . ?
Fe0C N13 C47 C48 171.5(4) . . . . ?
N8 C29 C28 N7 2.6(4) . . . . ?
N8 C29 C28 C27 -176.4(4) . . . . ?
N8 C29 C30 C31 0.5(6) . . . . ?
N8 C33 C32 C31 1.8(5) . . . . ?
N7 C28 C27 C26 1.6(6) . . . . ?
N7 C24 C25 C26 1.6(7) . . . . ?
N1 C5 C4 C3 1.7(6) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
N2 C6 C5 N1 10.0(4) . . . . ?
N2 C6 C5 C4 -171.8(3) . . . . ?
N2 C6 C7 C8 -1.0(6) . . . . ?
N2 C10 C9 C8 -0.4(5) . . . . ?
N14 C56 C55 C54 -0.6(5) . . . . ?
N14 C52 C53 C54 1.7(6) . . . . ?
N4 N3 C11 C10 179.1(2) . . . . ?
N4 N3 C11 C12 -1.3(3) . . . . ?
N15 N16 C59 C58 -2.3(3) . . . . ?
N15 N16 C59 C60 179.7(2) . . . . ?
N15 C57 C56 N14 13.6(4) . . . . ?
N15 C57 C56 C55 -164.1(3) . . . . ?
N15 C57 C58 C59 -0.8(3) . . . . ?
N3 N4 C13 C14 179.9(2) . . . . ?
N3 N4 C13 C12 -0.9(3) . . . . ?
N3 C11 C10 N2 -1.7(3) . . . . ?
N3 C11 C10 C9 173.9(3) . . . . ?
N3 C11 C12 C13 0.8(3) . . . . ?
N22 N21 C80 C79 179.3(2) . . . . ?
N22 N21 C80 C81 -1.5(3) . . . . ?
N11 C41 C42 N12 -8.0(5) . . . . ?
N11 C41 C42 C43 168.0(3) . . . . ?
N11 C41 C40 C39 0.0(7) . . . . ?
N11 C37 C38 C39 -0.9(6) . . . . ?
N5 C18 C19 N6 -8.8(5) . . . . ?
N5 C18 C19 C20 170.9(4) . . . . ?
N5 C18 C17 C16 0.8(6) . . . . ?
N5 C14 C13 N4 29.8(4) . . . . ?
N5 C14 C13 C12 -149.2(3) . . . . ?
N5 C14 C15 C16 -1.7(5) . . . . ?
N16 N15 C57 C56 178.8(2) . . . . ?
N16 N15 C57 C58 -0.6(3) . . . . ?
N16 C59 C58 C57 1.9(3) . . . . ?
N16 C59 C60 N17 8.3(3) . . . . ?
N16 C59 C60 C61 -172.8(3) . . . . ?
N10 N9 C34 C33 179.7(2) . . . . ?
N10 N9 C34 C35 -1.6(3) . . . . ?
N10 C36 C37 N11 15.3(4) . . . . ?
N10 C36 C37 C38 -162.0(3) . . . . ?
N18 C69 C68 C67 -0.9(7) . . . . ?
N18 C65 C66 C67 -1.6(6) . . . . ?
N9 N10 C36 C35 -1.2(3) . . . . ?
N9 N10 C36 C37 179.2(3) . . . . ?
N9 C34 C33 N8 8.3(4) . . . . ?
N9 C34 C33 C32 -172.1(3) . . . . ?
N9 C34 C35 C36 0.8(3) . . . . ?
N17 C60 C61 C62 -0.4(5) . . . . ?
N17 C64 C63 C62 0.0(5) . . . . ?
N17 C64 C65 N18 2.9(4) . . . . ?
N17 C64 C65 C66 -178.9(3) . . . . ?
N19 C74 C75 N20 8.8(4) . . . . ?
N19 C74 C75 C76 -167.2(4) . . . . ?
N19 C74 C73 C72 0.2(6) . . . . ?
N19 C70 C71 C72 1.7(7) . . . . ?
N21 N22 C82 C83 -179.2(3) . . . . ?
N21 N22 C82 C81 0.1(4) . . . . ?
N21 C80 C79 N20 -1.0(4) . . . . ?
N21 C80 C79 C78 176.7(3) . . . . ?
N21 C80 C81 C82 1.6(4) . . . . ?
N23 C83 C82 N22 32.3(5) . . . . ?
N23 C83 C82 C81 -146.8(4) . . . . ?
N23 C83 C84 C85 -3.5(7) . . . . ?
N23 C87 C86 C85 -0.7(9) . . . . ?
N23 C87 C88 C89A 145.8(8) . . . . ?
N23 C87 C88 N24A -42.0(9) . . . . ?
N23 C87 C88 N24B -0.4(8) . . . . ?
N23 C87 C88 C89B 172.8(8) . . . . ?
N20 C79 C78 C77 0.7(6) . . . . ?
N20 C75 C76 C77 -0.8(6) . . . . ?
N12 C42 C43 C44 -1.0(6) . . . . ?
N12 C46 C45 C44 -2.4(8) . . . . ?
N13 C51 C52 N14 -13.2(5) . . . . ?
N13 C51 C52 C53 166.3(4) . . . . ?
N13 C51 C50 C49 -0.6(8) . . . . ?
N13 C47 C48 C49 0.9(9) . . . . ?
C11 C10 C9 C8 -175.6(3) . . . . ?
C11 C12 C13 N4 0.0(3) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C6 N2 C10 C11 176.3(3) . . . . ?
C6 N2 C10 C9 0.4(4) . . . . ?
C6 C5 C4 C3 -176.4(4) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C10 N2 C6 C5 -176.2(3) . . . . ?
C10 N2 C6 C7 0.3(5) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C10 C9 C8 C7 -0.3(6) . . . . ?
C29 N8 C33 C34 177.6(3) . . . . ?
C29 N8 C33 C32 -2.1(5) . . . . ?
C29 C28 C27 C26 -179.5(4) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
N6 C19 C20 C21 -4.0(7) . . . . ?
C18 N5 C14 C13 -177.2(3) . . . . ?
C18 N5 C14 C15 1.8(5) . . . . ?
C18 C19 C20 C21 176.3(4) . . . . ?
C18 C17 C16 C15 -0.7(7) . . . . ?
C28 N7 C24 C25 0.7(5) . . . . ?
C28 C29 C30 C31 176.3(4) . . . . ?
C28 C27 C26 C25 0.7(7) . . . . ?
C34 C33 C32 C31 -177.9(3) . . . . ?
C34 C35 C36 N10 0.2(4) . . . . ?
C34 C35 C36 C37 179.8(3) . . . . ?
C24 N7 C28 C29 178.7(3) . . . . ?
C24 N7 C28 C27 -2.2(5) . . . . ?
C24 C25 C26 C27 -2.2(7) . . . . ?
C83 N23 C87 C86 -1.4(7) . . . . ?
C83 N23 C87 C88 179.2(4) . . . . ?
C83 C84 C85 C86 1.3(9) . . . . ?
C33 N8 C29 C28 -175.3(3) . . . . ?
C33 N8 C29 C30 1.0(5) . . . . ?
C33 C34 C35 C36 179.2(3) . . . . ?
C33 C32 C31 C30 -0.2(6) . . . . ?
C57 N15 N16 Fe0B -161.1(2) . . . . ?
C57 N15 N16 C59 1.8(3) . . . . ?
C57 C56 C55 C54 176.9(3) . . . . ?
C30 C29 C28 N7 -173.5(4) . . . . ?
C30 C29 C28 C27 7.5(6) . . . . ?
C19 N6 C23 C22 -5.2(11) . . . . ?
C19 C18 C17 C16 179.4(4) . . . . ?
C19 C20 C21 C22 2.9(8) . . . . ?
C14 N5 C18 C19 -180.0(3) . . . . ?
C14 N5 C18 C17 -1.3(5) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C56 N14 C52 C51 -179.6(3) . . . . ?
C56 N14 C52 C53 0.8(5) . . . . ?
C56 C57 C58 C59 179.9(3) . . . . ?
C56 C55 C54 C53 3.2(6) . . . . ?
C12 C11 C10 N2 178.9(3) . . . . ?
C12 C11 C10 C9 -5.5(6) . . . . ?
C13 N4 N3 Fe0A -172.1(2) . . . . ?
C13 N4 N3 C11 1.4(3) . . . . ?
C13 C14 C15 C16 177.3(3) . . . . ?
C41 N11 C37 C36 -177.9(3) . . . . ?
C41 N11 C37 C38 -0.6(5) . . . . ?
C41 C42 C43 C44 -176.7(4) . . . . ?
C41 C40 C39 C38 -1.5(8) . . . . ?
C51 N13 C47 C48 -2.6(8) . . . . ?
C51 C52 C53 C54 -177.8(4) . . . . ?
C51 C50 C49 C48 -1.2(9) . . . . ?
C35 C34 C33 N8 -170.1(3) . . . . ?
C35 C34 C33 C32 9.6(6) . . . . ?
C35 C36 C37 N11 -164.2(3) . . . . ?
C35 C36 C37 C38 18.5(6) . . . . ?
C87 N23 C83 C82 -176.2(3) . . . . ?
C87 N23 C83 C84 3.5(6) . . . . ?
C87 C88 N24A C92A -171.8(7) . . . . ?
C87 C88 N24B C92B 177.7(8) . . . . ?
C87 C88 C89B C90B -177.2(10) . . . . ?
C59 C60 C61 C62 -179.1(3) . . . . ?
C58 C57 C56 N14 -167.1(3) . . . . ?
C58 C57 C56 C55 15.2(5) . . . . ?
C58 C59 C60 N17 -169.1(3) . . . . ?
C58 C59 C60 C61 9.8(6) . . . . ?
C20 C21 C22 C23 -2.8(9) . . . . ?
C5 N1 C1 C2 0.6(5) . . . . ?
C5 C6 C7 C8 174.9(4) . . . . ?
C5 C4 C3 C2 0.2(7) . . . . ?
C21 C22 C23 N6 4.1(12) . . . . ?
C1 N1 C5 C6 176.3(3) . . . . ?
C1 N1 C5 C4 -2.1(5) . . . . ?
C1 C2 C3 C4 -1.6(7) . . . . ?
C36 N10 N9 Fe0A -161.1(2) . . . . ?
C36 N10 N9 C34 1.7(3) . . . . ?
C36 C37 C38 C39 176.2(4) . . . . ?
C7 C6 C5 N1 -166.3(4) . . . . ?
C7 C6 C5 C4 11.9(6) . . . . ?
C52 N14 C56 C57 -179.1(3) . . . . ?
C52 N14 C56 C55 -1.4(5) . . . . ?
C52 C51 C50 C49 -178.3(5) . . . . ?
C37 N11 C41 C42 -179.4(3) . . . . ?
C37 N11 C41 C40 1.0(5) . . . . ?
C37 C38 C39 C40 1.9(7) . . . . ?
C60 N17 C64 C63 1.2(4) . . . . ?
C60 N17 C64 C65 -175.8(3) . . . . ?
C60 C59 C58 C57 179.4(3) . . . . ?
C60 C61 C62 C63 1.7(5) . . . . ?
C80 C79 C78 C77 -176.8(4) . . . . ?
C80 C81 C82 N22 -1.0(4) . . . . ?
C80 C81 C82 C83 178.2(4) . . . . ?
C15 C14 C13 N4 -149.3(3) . . . . ?
C15 C14 C13 C12 31.8(5) . . . . ?
C55 C54 C53 C52 -3.7(7) . . . . ?
C42 N12 C46 C45 2.3(7) . . . . ?
C42 C41 C40 C39 -179.6(4) . . . . ?
C42 C43 C44 C45 0.9(7) . . . . ?
C64 N17 C60 C59 177.9(3) . . . . ?
C64 N17 C60 C61 -1.1(4) . . . . ?
C64 C63 C62 C61 -1.5(5) . . . . ?
C64 C65 C66 C67 -179.6(4) . . . . ?
C43 C44 C45 C46 0.6(7) . . . . ?
C79 N20 C75 C74 -175.9(3) . . . . ?
C79 N20 C75 C76 0.5(5) . . . . ?
C79 C80 C81 C82 -179.5(4) . . . . ?
C63 C64 C65 N18 -174.0(3) . . . . ?
C63 C64 C65 C66 4.2(6) . . . . ?
C69 N18 C65 C64 179.1(3) . . . . ?
C69 N18 C65 C66 0.9(5) . . . . ?
C81 C80 C79 N20 -179.9(4) . . . . ?
C81 C80 C79 C78 -2.2(7) . . . . ?
C82 N22 N21 Fe0B -171.1(2) . . . . ?
C82 N22 N21 C80 0.8(3) . . . . ?
C82 C83 C84 C85 176.2(4) . . . . ?
C65 N18 C69 C68 0.4(6) . . . . ?
C65 C64 C63 C62 176.7(3) . . . . ?
C65 C66 C67 C68 1.0(8) . . . . ?
C17 C18 C19 N6 172.5(4) . . . . ?
C17 C18 C19 C20 -7.8(6) . . . . ?
C40 C41 C42 N12 171.6(4) . . . . ?
C40 C41 C42 C43 -12.4(6) . . . . ?
C74 N19 C70 C71 0.9(6) . . . . ?
C74 C75 C76 C77 174.9(4) . . . . ?
C74 C73 C72 C71 2.4(7) . . . . ?
C70 N19 C74 C75 177.7(3) . . . . ?
C70 N19 C74 C73 -1.8(5) . . . . ?
C50 C51 C52 N14 164.6(4) . . . . ?
C50 C51 C52 C53 -15.9(7) . . . . ?
C50 C49 C48 C47 1.0(9) . . . . ?
C75 N20 C79 C80 177.4(3) . . . . ?
C75 N20 C79 C78 -0.5(5) . . . . ?
C75 C74 C73 C72 -179.3(4) . . . . ?
C84 C83 C82 N22 -147.5(4) . . . . ?
C84 C83 C82 C81 33.4(6) . . . . ?
C84 C85 C86 C87 0.6(10) . . . . ?
C66 C67 C68 C69 0.2(8) . . . . ?
C47 N13 C51 C52 -179.7(4) . . . . ?
C47 N13 C51 C50 2.4(6) . . . . ?
C46 N12 C42 C41 175.4(4) . . . . ?
C46 N12 C42 C43 -0.7(6) . . . . ?
C73 C74 C75 N20 -171.8(3) . . . . ?
C73 C74 C75 C76 12.3(6) . . . . ?
C73 C72 C71 C70 -3.3(8) . . . . ?
C78 C77 C76 C75 1.1(7) . . . . ?
C86 C87 C88 C89A -33.7(9) . . . . ?
C86 C87 C88 N24A 138.5(9) . . . . ?
C86 C87 C88 N24B -179.8(7) . . . . ?
C86 C87 C88 C89B -6.6(11) . . . . ?
C23 N6 C19 C18 -175.4(5) . . . . ?
C23 N6 C19 C20 5.0(8) . . . . ?
C76 C77 C78 C79 -1.0(7) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 172.7(6) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 178.7(6) . . . . ?
C88 N24B C92B C91B 1.7(17) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -3.9(16) . . . . ?
N24B C92B C91B C90B -6.6(19) . . . . ?
C89B C88 N24B C92B 3.7(14) . . . . ?
C89B C90B C91B C92B 6(2) . . . . ?
C91B C90B C89B C88 -1(2) . . . . ?
