#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713881.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_7713881
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                90.58(3)
_cell_angle_beta                 95.74(3)
_cell_angle_gamma                108.93(3)
_cell_formula_units_Z            2
_cell_length_a                   14.180(3)
_cell_length_b                   14.600(3)
_cell_length_c                   24.760(5)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    270
_cell_measurement_theta_max      22.657
_cell_measurement_theta_min      1.287
_cell_volume                     4820(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      270
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.905
_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            65363
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.657
_diffrn_reflns_theta_min         1.287
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.502
_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         1.195
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         17537
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0630
_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)+(0.1539P)²+0.3662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15060
_reflns_number_total             17537
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_270k
_cod_original_cell_volume        4819.5(19)
_cod_database_code               7713881
_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 0.33383(3) 0.42850(3) 0.14941(2) 0.08134(14) Uani 1 1 d . . . . .
Fe0B Fe 0.24303(3) 0.57644(3) 0.37568(2) 0.08441(14) Uani 1 1 d . . . . .
Fe0C Fe 0.09835(3) 0.30577(3) 0.26623(2) 0.08563(14) Uani 1 1 d . . . . .
F2 F 0.1456(2) 0.0539(2) 0.43215(12) 0.1577(9) Uani 1 1 d . . . . .
F4 F 0.1804(3) 0.0299(2) 0.51905(13) 0.1688(11) Uani 1 1 d . . . . .
F9 F 0.7214(3) 0.3099(3) 0.43419(12) 0.1746(12) Uani 1 1 d D . . . .
F1 F 0.3006(3) 0.1114(3) 0.47448(17) 0.1873(13) Uani 1 1 d . . . . .
N8 N 0.33727(18) 0.54320(16) 0.11190(9) 0.0867(5) Uani 1 1 d . . . . .
F3 F 0.1909(4) 0.1792(3) 0.4910(2) 0.234(2) Uani 1 1 d . . . . .
N7 N 0.45655(18) 0.44790(17) 0.11093(9) 0.0903(5) Uani 1 1 d . . . . .
F11A F 0.6032(9) 0.2731(6) 0.3636(4) 0.212(5) Uani 0.6 1 d D . P A 1
F15A F 0.5754(4) 0.1832(5) 0.1314(3) 0.281(3) Uani 1 1 d . . . . .
N1 N 0.24433(18) 0.33126(18) 0.09411(10) 0.0919(6) Uani 1 1 d . . . . .
N2 N 0.34127(18) 0.31292(16) 0.18191(9) 0.0875(5) Uani 1 1 d . . . . .
N14 N 0.16550(19) 0.19554(16) 0.27714(10) 0.0934(6) Uani 1 1 d . . . . .
N4 N 0.47168(17) 0.56976(16) 0.24176(9) 0.0855(5) Uani 1 1 d . . . . .
H4 H 0.464857 0.623489 0.231353 0.103 Uiso 1 1 calc R U . . .
N15 N 0.22293(16) 0.37082(16) 0.32699(9) 0.0840(5) Uani 1 1 d . . . . .
F13A F 0.7246(8) 0.2441(6) 0.1073(5) 0.256(5) Uani 0.7 1 d D . P B 1
N3 N 0.42301(17) 0.48362(16) 0.21679(9) 0.0847(5) Uani 1 1 d . . . . .
N22 N 0.35112(17) 0.68929(16) 0.28119(9) 0.0871(5) Uani 1 1 d . . . . .
H22 H 0.411554 0.691403 0.291523 0.104 Uiso 1 1 calc R U . . .
N11 N -0.02934(17) 0.35078(18) 0.25411(10) 0.0924(6) Uani 1 1 d . . . . .
N5 N 0.55877(17) 0.72096(17) 0.32363(9) 0.0891(5) Uani 1 1 d . . . . .
N16 N 0.27224(16) 0.45629(16) 0.35316(9) 0.0830(5) Uani 1 1 d . . . . .
F14A F 0.6545(6) 0.0840(4) 0.0993(4) 0.211(3) Uani 0.7 1 d D . P B 1
N10 N 0.13278(16) 0.40381(16) 0.20097(9) 0.0840(5) Uani 1 1 d . . . . .
N18 N 0.2624(2) 0.70534(18) 0.41243(10) 0.0964(6) Uani 1 1 d . . . . .
N9 N 0.21043(17) 0.45058(16) 0.17329(8) 0.0834(5) Uani 1 1 d . . . . .
F10A F 0.5970(6) 0.3684(8) 0.4304(3) 0.172(3) Uani 0.6 1 d D . P A 1
N17 N 0.37505(17) 0.60405(17) 0.41266(9) 0.0891(5) Uani 1 1 d . . . . .
N19 N 0.1682(2) 0.50076(18) 0.43279(11) 0.0982(6) Uani 1 1 d . . . . .
N21 N 0.27163(17) 0.64236(17) 0.30694(9) 0.0863(5) Uani 1 1 d . . . . .
F12A F 0.7078(4) 0.4148(6) 0.3726(3) 0.181(2) Uani 0.6 1 d D . P A 1
N23 N 0.4788(2) 0.75613(19) 0.19838(11) 0.1024(7) Uani 1 1 d . . . . .
N20 N 0.11042(18) 0.55883(19) 0.34385(11) 0.0958(6) Uani 1 1 d . . . . .
N12 N -0.00187(19) 0.2386(2) 0.33134(12) 0.1014(7) Uani 1 1 d . . . . .
N13 N 0.0103(2) 0.1785(2) 0.20592(13) 0.1085(7) Uani 1 1 d . . . . .
N26 N -0.1271(4) 0.5043(4) 0.0418(2) 0.1638(16) Uani 1 1 d . . . . .
C11 C 0.4535(2) 0.4185(2) 0.24627(11) 0.0882(6) Uani 1 1 d . . . . .
C6 C 0.2944(3) 0.2278(2) 0.15480(13) 0.0986(7) Uani 1 1 d . . . . .
C10 C 0.4080(2) 0.3199(2) 0.22582(11) 0.0887(6) Uani 1 1 d . . . . .
C29 C 0.4131(2) 0.5851(2) 0.08285(11) 0.0947(7) Uani 1 1 d . . . . .
N6 N 0.4906(3) 0.8743(3) 0.32448(18) 0.1429(13) Uani 1 1 d . . . . .
C18 C 0.6165(2) 0.8019(2) 0.35302(13) 0.0960(7) Uani 1 1 d . . . . .
C28 C 0.4843(2) 0.5315(2) 0.08316(12) 0.0959(7) Uani 1 1 d . . . . .
C34 C 0.1854(2) 0.5206(2) 0.14489(11) 0.0876(6) Uani 1 1 d . . . . .
C24 C 0.5160(3) 0.3917(3) 0.11245(13) 0.1024(8) Uani 1 1 d . . . . .
H24 H 0.497435 0.334092 0.130536 0.123 Uiso 1 1 calc R U . . .
C9 C 0.4302(3) 0.2382(2) 0.24436(14) 0.1056(8) Uani 1 1 d . . . . .
H9 H 0.476534 0.242860 0.274495 0.127 Uiso 1 1 calc R U . . .
C83 C 0.4003(3) 0.7865(2) 0.20250(13) 0.1039(8) Uani 1 1 d . . . . .
C33 C 0.2611(2) 0.5788(2) 0.11283(11) 0.0910(7) Uani 1 1 d . . . . .
C57 C 0.2777(2) 0.3105(2) 0.34054(12) 0.0899(7) Uani 1 1 d . . . . .
C30 C 0.4157(3) 0.6667(2) 0.05363(13) 0.1082(9) Uani 1 1 d . . . . .
H30 H 0.468057 0.694600 0.032919 0.130 Uiso 1 1 calc R U . . .
C19 C 0.5736(2) 0.8833(2) 0.35642(13) 0.0993(7) Uani 1 1 d . . . . .
C14 C 0.5949(2) 0.6474(2) 0.31940(12) 0.0919(7) Uani 1 1 d . . . . .
C56 C 0.2389(2) 0.2108(2) 0.31763(13) 0.0955(7) Uani 1 1 d . . . . .
C12 C 0.5239(2) 0.4664(2) 0.28928(11) 0.0921(7) Uani 1 1 d . . . . .
H12 H 0.557478 0.439013 0.315153 0.110 Uiso 1 1 calc R U . . .
C32 C 0.2607(3) 0.6615(2) 0.08545(13) 0.1043(8) Uani 1 1 d . . . . .
H32 H 0.208604 0.686704 0.087037 0.125 Uiso 1 1 calc R U . . .
C13 C 0.5330(2) 0.5619(2) 0.28541(11) 0.0895(6) Uani 1 1 d . . . . .
C27 C 0.5728(3) 0.5598(3) 0.05886(15) 0.1156(10) Uani 1 1 d . . . . .
H27 H 0.591215 0.617525 0.040852 0.139 Uiso 1 1 calc R U . . .
C96 C -0.1075(3) 0.4345(4) 0.03950(19) 0.1317(13) Uani 1 1 d . . . . .
C41 C -0.1109(2) 0.3077(2) 0.27925(13) 0.0998(8) Uani 1 1 d . . . . .
C51 C 0.0433(3) 0.1023(2) 0.20854(17) 0.1125(10) Uani 1 1 d . . . . .
C31 C 0.3398(3) 0.7053(3) 0.05582(15) 0.1172(10) Uani 1 1 d . . . . .
H31 H 0.341560 0.760959 0.037394 0.141 Uiso 1 1 calc R U . . .
C35 C 0.0899(2) 0.5178(2) 0.15294(12) 0.0948(7) Uani 1 1 d . . . . .
H35 H 0.054631 0.556934 0.138055 0.114 Uiso 1 1 calc R U . . .
C87 C 0.5525(3) 0.8079(3) 0.16922(16) 0.1224(12) Uani 1 1 d . . . . .
C59 C 0.3574(2) 0.4499(2) 0.38137(11) 0.0888(6) Uani 1 1 d . . . . .
C58 C 0.3611(2) 0.3565(2) 0.37444(12) 0.0952(7) Uani 1 1 d . . . . .
H58 H 0.409804 0.331499 0.389616 0.114 Uiso 1 1 calc R U . . .
C20 C 0.6177(3) 0.9624(3) 0.39122(17) 0.1209(11) Uani 1 1 d . . . . .
H20 H 0.674082 0.965821 0.414933 0.145 Uiso 1 1 calc R U . . .
C5 C 0.2310(2) 0.2379(2) 0.10645(13) 0.1000(8) Uani 1 1 d . . . . .
C21 C 0.5784(3) 1.0363(3) 0.39085(18) 0.1273(12) Uani 1 1 d . . . . .
H21 H 0.609276 1.091380 0.413406 0.153 Uiso 1 1 calc R U . . .
C1 C 0.1942(3) 0.3491(3) 0.04897(13) 0.1017(8) Uani 1 1 d . . . . .
H1 H 0.203976 0.413107 0.040236 0.122 Uiso 1 1 calc R U . . .
C36 C 0.0587(2) 0.4447(2) 0.18774(11) 0.0914(7) Uani 1 1 d . . . . .
C7 C 0.3124(3) 0.1432(2) 0.17198(16) 0.1122(9) Uani 1 1 d . . . . .
H7 H 0.278853 0.083619 0.153832 0.135 Uiso 1 1 calc R U . . .
C52 C 0.1222(3) 0.1078(2) 0.25271(15) 0.1063(9) Uani 1 1 d . . . . .
C37 C -0.0349(2) 0.4058(2) 0.21175(12) 0.0949(7) Uani 1 1 d . . . . .
C25 C 0.6048(3) 0.4180(3) 0.08750(16) 0.1189(10) Uani 1 1 d . . . . .
H25 H 0.644267 0.377983 0.088697 0.143 Uiso 1 1 calc R U . . .
C60 C 0.4212(2) 0.5360(2) 0.41214(11) 0.0916(7) Uani 1 1 d . . . . .
F16A F 0.5970(9) 0.1784(9) 0.0491(4) 0.319(6) Uani 0.7 1 d D . P B 1
C80 C 0.1907(2) 0.6546(2) 0.27710(12) 0.0951(7) Uani 1 1 d . . . . .
C61 C 0.5157(2) 0.5543(3) 0.43958(13) 0.1061(9) Uani 1 1 d . . . . .
H61 H 0.547185 0.507471 0.439287 0.127 Uiso 1 1 calc R U . . .
C15 C 0.6866(3) 0.6492(3) 0.34562(15) 0.1091(9) Uani 1 1 d . . . . .
H15 H 0.708618 0.596038 0.343163 0.131 Uiso 1 1 calc R U . . .
C8 C 0.3814(3) 0.1510(3) 0.21667(17) 0.1187(11) Uani 1 1 d . . . . .
H8 H 0.395280 0.095900 0.228320 0.142 Uiso 1 1 calc R U . . .
C55 C 0.2718(3) 0.1364(3) 0.33776(16) 0.1139(10) Uani 1 1 d . . . . .
H55 H 0.322839 0.147774 0.366190 0.137 Uiso 1 1 calc R U . . .
C42 C -0.0929(2) 0.2502(2) 0.32566(15) 0.1035(8) Uani 1 1 d . . . . .
C54 C 0.2248(4) 0.0438(3) 0.31339(19) 0.1268(12) Uani 1 1 d . . . . .
H54 H 0.243396 -0.008060 0.326453 0.152 Uiso 1 1 calc R U . . .
C64 C 0.4195(2) 0.6889(2) 0.44067(12) 0.0978(7) Uani 1 1 d . . . . .
C43 C -0.1616(3) 0.2133(3) 0.36266(15) 0.1110(9) Uani 1 1 d . . . . .
H43 H -0.224497 0.220812 0.357859 0.133 Uiso 1 1 calc R U . . .
C2 C 0.1284(3) 0.2757(3) 0.01496(17) 0.1189(10) Uani 1 1 d . . . . .
H2 H 0.095202 0.290172 -0.016439 0.143 Uiso 1 1 calc R U . . .
C38 C -0.1252(3) 0.4201(3) 0.19229(16) 0.1156(10) Uani 1 1 d . . . . .
H38 H -0.128291 0.459755 0.163471 0.139 Uiso 1 1 calc R U . . .
C79 C 0.0966(2) 0.6069(3) 0.29892(14) 0.1037(9) Uani 1 1 d . . . . .
C63 C 0.5154(3) 0.7100(3) 0.46874(13) 0.1139(10) Uani 1 1 d . . . . .
H63 H 0.546417 0.768942 0.487986 0.137 Uiso 1 1 calc R U . . .
C26 C 0.6327(3) 0.5031(3) 0.06137(17) 0.1234(11) Uani 1 1 d . . . . .
H26 H 0.692299 0.522165 0.045371 0.148 Uiso 1 1 calc R U . . .
C69 C 0.1964(3) 0.7543(3) 0.40964(15) 0.1115(9) Uani 1 1 d . . . . .
H69 H 0.132769 0.725418 0.391309 0.134 Uiso 1 1 calc R U . . .
C81 C 0.2231(3) 0.7123(2) 0.23356(13) 0.1041(8) Uani 1 1 d . . . . .
H81 H 0.183486 0.732727 0.207374 0.125 Uiso 1 1 calc R U . . .
C62 C 0.5625(3) 0.6411(3) 0.46710(14) 0.1116(9) Uani 1 1 d . . . . .
H62 H 0.626714 0.653969 0.484879 0.134 Uiso 1 1 calc R U . . .
C82 C 0.3248(2) 0.7328(2) 0.23713(12) 0.0948(7) Uani 1 1 d . . . . .
C53 C 0.1511(4) 0.0282(3) 0.2702(2) 0.1263(12) Uani 1 1 d . . . . .
H53 H 0.121336 -0.032893 0.253188 0.152 Uiso 1 1 calc R U . . .
C4 C 0.1637(3) 0.1613(3) 0.07411(18) 0.1218(11) Uani 1 1 d . . . . .
H4A H 0.153479 0.097515 0.083491 0.146 Uiso 1 1 calc R U . . .
N25 N 0.3691(7) 0.2075(8) 0.0088(5) 0.267(5) Uani 1 1 d . . . . .
C65 C 0.3543(3) 0.7485(2) 0.43896(13) 0.1016(8) Uani 1 1 d . . . . .
C17 C 0.7086(3) 0.8087(3) 0.37921(16) 0.1127(9) Uani 1 1 d . . . . .
H17 H 0.746693 0.864917 0.399398 0.135 Uiso 1 1 calc R U . . .
C3 C 0.1126(3) 0.1816(3) 0.02796(18) 0.1294(12) Uani 1 1 d . . . . .
H3 H 0.067464 0.131390 0.005776 0.155 Uiso 1 1 calc R U . . .
C44 C -0.1363(3) 0.1661(3) 0.40612(17) 0.1211(11) Uani 1 1 d . . . . .
H44 H -0.181663 0.141054 0.431186 0.145 Uiso 1 1 calc R U . . .
C40 C -0.2025(3) 0.3190(3) 0.26088(18) 0.1230(11) Uani 1 1 d . . . . .
H40 H -0.259066 0.289496 0.278328 0.148 Uiso 1 1 calc R U . . .
C74 C 0.0659(3) 0.4720(2) 0.42118(15) 0.1071(9) Uani 1 1 d . . . . .
C70 C 0.2058(3) 0.4704(3) 0.47777(15) 0.1140(10) Uani 1 1 d . . . . .
H70 H 0.274992 0.490112 0.486298 0.137 Uiso 1 1 calc R U . . .
C50 C 0.0041(4) 0.0228(3) 0.1707(2) 0.1376(14) Uani 1 1 d . . . . .
H50 H 0.025428 -0.030959 0.173528 0.165 Uiso 1 1 calc R U . . .
C75 C 0.0331(2) 0.5117(3) 0.37230(16) 0.1091(10) Uani 1 1 d . . . . .
C16 C 0.7444(3) 0.7326(3) 0.37557(18) 0.1222(11) Uani 1 1 d . . . . .
H16 H 0.806918 0.736834 0.393051 0.147 Uiso 1 1 calc R U . . .
C39 C -0.2086(3) 0.3736(4) 0.21728(18) 0.1300(13) Uani 1 1 d . . . . .
H39 H -0.270126 0.379379 0.204278 0.156 Uiso 1 1 calc R U . . .
C84 C 0.3882(4) 0.8671(3) 0.17630(17) 0.1295(12) Uani 1 1 d . . . . .
H84 H 0.331173 0.884672 0.178338 0.155 Uiso 1 1 calc R U . . .
C49 C -0.0673(4) 0.0271(3) 0.1290(2) 0.1479(16) Uani 1 1 d . . . . .
H49 H -0.091408 -0.022729 0.102401 0.178 Uiso 1 1 calc R U . . .
C22 C 0.4941(4) 1.0291(3) 0.3575(2) 0.1396(15) Uani 1 1 d . . . . .
H22A H 0.465736 1.078252 0.356311 0.167 Uiso 1 1 calc R U . . .
C66 C 0.3835(4) 0.8409(3) 0.46414(17) 0.1270(12) Uani 1 1 d . . . . .
H66 H 0.447137 0.868411 0.482707 0.152 Uiso 1 1 calc R U . . .
C95 C -0.0853(5) 0.3465(4) 0.0395(2) 0.1619(19) Uani 1 1 d . . . . .
H95A H -0.061642 0.336981 0.005612 0.243 Uiso 1 1 calc R U . . .
H95B H -0.144820 0.293543 0.044182 0.243 Uiso 1 1 calc R U . . .
H95C H -0.034462 0.349518 0.068800 0.243 Uiso 1 1 calc R U . . .
C47 C -0.0610(3) 0.1772(3) 0.16670(19) 0.1273(12) Uani 1 1 d . . . . .
H47 H -0.084940 0.229423 0.165873 0.153 Uiso 1 1 calc R U . . .
C48 C -0.1025(4) 0.1039(3) 0.1268(2) 0.1423(15) Uani 1 1 d . . . . .
H48 H -0.151877 0.106787 0.099865 0.171 Uiso 1 1 calc R U . . .
C46 C 0.0213(3) 0.1939(3) 0.37438(17) 0.1170(10) Uani 1 1 d . . . . .
H46 H 0.084739 0.187590 0.379303 0.140 Uiso 1 1 calc R U . . .
C85 C 0.4647(5) 0.9191(3) 0.1473(2) 0.1566(19) Uani 1 1 d . . . . .
H85 H 0.460875 0.974392 0.130174 0.188 Uiso 1 1 calc R U . . .
C67 C 0.3152(4) 0.8900(3) 0.4606(2) 0.1395(14) Uani 1 1 d . . . . .
H67 H 0.332556 0.952101 0.476519 0.167 Uiso 1 1 calc R U . . .
C94 C 0.3627(7) 0.1258(9) 0.0141(4) 0.208(3) Uani 1 1 d . . . . .
C73 C 0.0025(3) 0.4101(3) 0.4546(2) 0.1294(14) Uani 1 1 d . . . . .
H73 H -0.066819 0.390797 0.446352 0.155 Uiso 1 1 calc R U . . .
C77 C -0.0771(3) 0.5608(4) 0.3085(2) 0.1435(17) Uani 1 1 d . . . . .
H77 H -0.141347 0.560848 0.296375 0.172 Uiso 1 1 calc R U . . .
C78 C 0.0030(3) 0.6103(3) 0.28008(17) 0.1244(12) Uani 1 1 d . . . . .
H78 H -0.006352 0.644216 0.249548 0.149 Uiso 1 1 calc R U . . .
C68 C 0.2207(4) 0.8467(3) 0.43340(18) 0.1311(13) Uani 1 1 d . . . . .
H68 H 0.173938 0.879154 0.431011 0.157 Uiso 1 1 calc R U . . .
C86 C 0.5462(5) 0.8896(4) 0.1438(2) 0.1536(17) Uani 1 1 d . . . . .
H86 H 0.597662 0.924814 0.124243 0.184 Uiso 1 1 calc R U . . .
C23 C 0.4533(4) 0.9458(4) 0.3259(3) 0.171(2) Uani 1 1 d . . . . .
H23 H 0.394508 0.939058 0.303504 0.205 Uiso 1 1 calc R U . . .
C72 C 0.0454(4) 0.3779(3) 0.5006(2) 0.1436(16) Uani 1 1 d . . . . .
H72 H 0.005287 0.334529 0.522856 0.172 Uiso 1 1 calc R U . . .
C45 C -0.0444(3) 0.1561(3) 0.41225(18) 0.1223(11) Uani 1 1 d . . . . .
H45 H -0.025752 0.124126 0.441620 0.147 Uiso 1 1 calc R U . . .
C76 C -0.0630(3) 0.5127(4) 0.3536(2) 0.1350(15) Uani 1 1 d . . . . .
H76 H -0.117292 0.480337 0.372063 0.162 Uiso 1 1 calc R U . . .
C71 C 0.1453(4) 0.4104(3) 0.5122(2) 0.1383(14) Uani 1 1 d . . . . .
H71 H 0.174316 0.392328 0.543891 0.166 Uiso 1 1 calc R U . . .
B3 B 0.6547(3) 0.3387(3) 0.40195(16) 0.1058(10) Uani 1 1 d D . . . .
C92A C 0.7788(9) 0.7253(13) 0.2048(6) 0.196(5) Uani 0.3 1 d DG U P C 1
H92A H 0.811682 0.704452 0.234150 0.235 Uiso 0.3 1 calc R U P C 1
C91A C 0.8202(8) 0.7410(14) 0.1558(8) 0.195(5) Uani 0.3 1 d DG U P C 1
H91A H 0.880692 0.730627 0.152282 0.234 Uiso 0.3 1 calc R U P C 1
C90A C 0.7711(10) 0.7721(15) 0.1120(6) 0.182(6) Uani 0.3 1 d DG U P C 1
H90A H 0.798761 0.782558 0.079145 0.219 Uiso 0.3 1 calc R U P C 1
C89A C 0.6807(8) 0.7875(11) 0.1172(3) 0.175(7) Uani 0.3 1 d DG U P C 1
H89A H 0.647819 0.808314 0.087876 0.210 Uiso 0.3 1 calc R U P C 1
C88 C 0.6393(3) 0.7718(3) 0.16624(18) 0.1268(12) Uani 1 1 d DG . . . .
N24A N 0.6884(7) 0.7407(10) 0.2101(3) 0.191(6) Uani 0.3 1 d DG U P C 1
B1 B 0.2011(4) 0.0946(4) 0.4796(2) 0.1242(13) Uani 1 1 d . . . . .
C93 C 0.3556(8) 0.0288(7) 0.0223(5) 0.258(5) Uani 1 1 d . . . . .
H93A H 0.313282 -0.011768 -0.007266 0.387 Uiso 1 1 calc R U . . .
H93B H 0.327518 0.009287 0.055762 0.387 Uiso 1 1 calc R U . . .
H93C H 0.421248 0.022695 0.024199 0.387 Uiso 1 1 calc R U . . .
B4 B 0.6380(5) 0.1710(5) 0.1015(3) 0.1498(19) Uani 1 1 d D . . . .
N28A N 0.0034(11) 0.8024(10) 0.3379(8) 0.279(5) Uani 0.7 1 d D U P D 1
C100 C -0.0261(12) 0.8652(11) 0.3377(8) 0.252(5) Uani 0.7 1 d D U P D 1
C99A C -0.0404(9) 0.9472(10) 0.3646(7) 0.253(5) Uani 0.7 1 d D U P D 1
H99A H -0.069886 0.981121 0.338602 0.380 Uiso 0.7 1 calc R U P D 1
H99B H 0.023250 0.990156 0.380716 0.380 Uiso 0.7 1 calc R U P D 1
H99C H -0.084000 0.924953 0.392426 0.380 Uiso 0.7 1 calc R U P D 1
N27B N 0.7924(14) 0.9843(13) 0.2657(7) 0.295(8) Uani 0.7 1 d D U P E 1
C98B C 0.7385(13) 1.0265(10) 0.2555(7) 0.207(5) Uani 0.7 1 d D U P E 1
C97B C 0.6596(12) 1.0672(12) 0.2437(7) 0.272(7) Uani 0.7 1 d D U P E 1
N27A N 0.921(3) 0.838(3) 0.2754(18) 0.306(15) Uani 0.3 1 d D U P F 2
C98A C 0.883(3) 0.895(3) 0.283(2) 0.293(17) Uani 0.3 1 d D U P F 2
C97A C 0.860(3) 0.984(3) 0.2908(17) 0.240(14) Uani 0.3 1 d D U P F 2
F13B F 0.6822(12) 0.1395(12) 0.1487(7) 0.215(6) Uani 0.3 1 d D U P B 2
F11B F 0.6426(9) 0.3041(11) 0.3508(3) 0.162(5) Uani 0.4 1 d D U P A 2
F10B F 0.5596(6) 0.2755(10) 0.4117(6) 0.193(4) Uani 0.4 1 d D U P A 2
F12B F 0.6483(13) 0.4212(7) 0.4127(7) 0.215(6) Uani 0.4 1 d D U P A 2
F16B F 0.7015(12) 0.2390(10) 0.0787(7) 0.171(6) Uani 0.3 1 d D U P B 2
F14B F 0.5932(15) 0.1026(13) 0.0683(8) 0.220(6) Uani 0.3 1 d D U P B 2
F5A F 0.1646(7) 0.9002(7) 0.1452(4) 0.228(5) Uani 0.7 1 d . . P G 1
F6A F 0.0299(4) 0.8754(4) 0.08596(17) 0.240(2) Uani 1 1 d D . . . .
F8A F 0.0665(9) 0.7511(8) 0.1207(6) 0.273(6) Uani 0.7 1 d D . P G 1
F7A F 0.1587(8) 0.8307(7) 0.0639(4) 0.259(4) Uani 0.7 1 d D . P G 1
B2A B 0.1007(6) 0.8439(6) 0.1057(4) 0.181(4) Uani 1 1 d . . . . .
C99B C -0.0115(14) 0.7736(16) 0.3892(11) 0.170(6) Uani 0.3 1 d D U P H 2
H99D H -0.056112 0.741885 0.357849 0.255 Uiso 0.3 1 calc R U P H 2
H99E H -0.033247 0.739088 0.420966 0.255 Uiso 0.3 1 calc R U P H 2
H99F H 0.055202 0.774409 0.384753 0.255 Uiso 0.3 1 calc R U P H 2
C1A C -0.012(2) 0.8505(18) 0.3941(12) 0.195(7) Uani 0.3 1 d D U P H 2
N28B N -0.041(2) 0.883(2) 0.4459(12) 0.279(10) Uani 0.3 1 d D U P H 2
F7B F 0.0620(12) 0.8193(11) 0.1657(6) 0.185(5) Uani 0.3 1 d D U P G 2
F6B F 0.1802(12) 0.9168(14) 0.1124(8) 0.216(8) Uani 0.3 1 d D U P G 2
F8B F 0.0887(16) 0.7610(12) 0.0871(8) 0.187(7) Uani 0.3 1 d D U P G 2
N24B N 0.6374(5) 0.6908(5) 0.1928(3) 0.161(2) Uani 0.7 1 d D U P C 2
C92B C 0.7125(6) 0.6520(7) 0.1902(4) 0.159(2) Uani 0.7 1 d D U P C 2
H92B H 0.707909 0.595971 0.208837 0.191 Uiso 0.7 1 calc R U P C 2
C90B C 0.7882(8) 0.7640(10) 0.1333(5) 0.180(3) Uani 0.7 1 d D U P C 2
H90B H 0.837753 0.788051 0.110353 0.216 Uiso 0.7 1 calc R U P C 2
C89B C 0.7177(8) 0.8071(7) 0.1345(4) 0.174(3) Uani 0.7 1 d D U P C 2
H89B H 0.721499 0.860863 0.113922 0.209 Uiso 0.7 1 calc R U P C 2
C91B C 0.7921(6) 0.6887(7) 0.1630(4) 0.159(2) Uani 0.7 1 d D U P C 2
H91B H 0.845282 0.664338 0.164461 0.190 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 79.81(10) . . ?
N8 Fe0A N1 98.43(10) . . ?
N8 Fe0A N3 101.45(10) . . ?
N8 Fe0A N9 79.89(10) . . ?
N7 Fe0A N9 159.68(9) . . ?
N1 Fe0A N7 94.03(10) . . ?
N1 Fe0A N9 88.16(10) . . ?
N2 Fe0A N8 173.67(9) . . ?
N2 Fe0A N7 93.99(10) . . ?
N2 Fe0A N1 80.59(11) . . ?
N2 Fe0A N3 79.54(10) . . ?
N2 Fe0A N9 106.28(9) . . ?
N3 Fe0A N7 88.53(10) . . ?
N3 Fe0A N1 160.10(10) . . ?
N3 Fe0A N9 96.25(9) . . ?
N18 Fe0B N16 159.55(10) . . ?
N17 Fe0B N16 80.24(10) . . ?
N17 Fe0B N18 79.32(11) . . ?
N17 Fe0B N19 97.44(11) . . ?
N17 Fe0B N21 101.74(10) . . ?
N19 Fe0B N16 87.76(10) . . ?
N19 Fe0B N18 94.29(10) . . ?
N21 Fe0B N16 95.80(9) . . ?
N21 Fe0B N18 88.93(10) . . ?
N21 Fe0B N19 160.82(11) . . ?
N20 Fe0B N16 105.33(10) . . ?
N20 Fe0B N18 95.08(11) . . ?
N20 Fe0B N17 174.13(10) . . ?
N20 Fe0B N19 81.12(12) . . ?
N20 Fe0B N21 79.76(11) . . ?
N14 Fe0C N15 77.13(9) . . ?
N14 Fe0C N10 120.86(9) . . ?
N14 Fe0C N12 88.41(9) . . ?
N14 Fe0C N13 72.44(11) . . ?
N15 Fe0C N10 102.11(9) . . ?
N15 Fe0C N12 91.03(10) . . ?
N15 Fe0C N13 149.47(9) . . ?
N11 Fe0C N14 151.25(10) . . ?
N11 Fe0C N15 123.72(9) . . ?
N11 Fe0C N10 77.13(9) . . ?
N11 Fe0C N12 72.95(10) . . ?
N11 Fe0C N13 85.78(10) . . ?
N10 Fe0C N12 149.77(9) . . ?
N10 Fe0C N13 91.38(10) . . ?
N12 Fe0C N13 90.67(11) . . ?
C29 N8 Fe0A 119.9(2) . . ?
C29 N8 C33 120.2(2) . . ?
C33 N8 Fe0A 119.85(19) . . ?
C28 N7 Fe0A 114.26(19) . . ?
C24 N7 Fe0A 127.4(2) . . ?
C24 N7 C28 118.2(3) . . ?
C5 N1 Fe0A 114.3(2) . . ?
C1 N1 Fe0A 126.8(2) . . ?
C1 N1 C5 118.9(3) . . ?
C6 N2 Fe0A 118.7(2) . . ?
C6 N2 C10 121.1(2) . . ?
C10 N2 Fe0A 119.02(19) . . ?
C56 N14 Fe0C 116.63(19) . . ?
C56 N14 C52 121.0(3) . . ?
C52 N14 Fe0C 120.8(2) . . ?
N3 N4 H4 124.3 . . ?
N3 N4 C13 111.3(2) . . ?
C13 N4 H4 124.3 . . ?
N16 N15 Fe0C 140.35(17) . . ?
N16 N15 C57 106.6(2) . . ?
C57 N15 Fe0C 112.65(19) . . ?
N4 N3 Fe0A 139.30(17) . . ?
N4 N3 C11 105.7(2) . . ?
C11 N3 Fe0A 114.70(19) . . ?
N21 N22 H22 124.1 . . ?
N21 N22 C82 111.8(2) . . ?
C82 N22 H22 124.1 . . ?
C41 N11 Fe0C 120.6(2) . . ?
C37 N11 Fe0C 117.14(19) . . ?
C37 N11 C41 120.4(3) . . ?
C14 N5 C18 118.2(2) . . ?
N15 N16 Fe0B 137.85(17) . . ?
N15 N16 C59 108.4(2) . . ?
C59 N16 Fe0B 111.88(19) . . ?
N9 N10 Fe0C 140.20(16) . . ?
N9 N10 C36 106.7(2) . . ?
C36 N10 Fe0C 112.18(18) . . ?
C69 N18 Fe0B 126.7(2) . . ?
C65 N18 Fe0B 114.8(2) . . ?
C65 N18 C69 118.3(3) . . ?
N10 N9 Fe0A 137.98(16) . . ?
N10 N9 C34 107.9(2) . . ?
C34 N9 Fe0A 112.30(18) . . ?
C60 N17 Fe0B 119.6(2) . . ?
C64 N17 Fe0B 119.8(2) . . ?
C64 N17 C60 120.6(3) . . ?
C74 N19 Fe0B 114.1(2) . . ?
C70 N19 Fe0B 127.5(2) . . ?
C70 N19 C74 118.2(3) . . ?
N22 N21 Fe0B 138.84(18) . . ?
N22 N21 C80 105.7(2) . . ?
C80 N21 Fe0B 115.1(2) . . ?
C83 N23 C87 118.7(3) . . ?
C79 N20 Fe0B 119.2(2) . . ?
C79 N20 C75 121.7(3) . . ?
C75 N20 Fe0B 118.1(2) . . ?
C42 N12 Fe0C 115.0(2) . . ?
C46 N12 Fe0C 127.1(2) . . ?
C46 N12 C42 117.9(3) . . ?
C51 N13 Fe0C 114.5(2) . . ?
C47 N13 Fe0C 127.1(2) . . ?
C47 N13 C51 118.1(3) . . ?
N3 C11 C10 114.1(3) . . ?
N3 C11 C12 109.8(2) . . ?
C12 C11 C10 136.0(3) . . ?
N2 C6 C5 112.0(3) . . ?
N2 C6 C7 120.7(3) . . ?
C7 C6 C5 127.2(3) . . ?
N2 C10 C11 111.5(2) . . ?
N2 C10 C9 120.8(3) . . ?
C9 C10 C11 127.6(3) . . ?
N8 C29 C28 112.2(2) . . ?
N8 C29 C30 121.0(3) . . ?
C30 C29 C28 126.6(3) . . ?
C23 N6 C19 117.6(4) . . ?
N5 C18 C19 116.6(3) . . ?
N5 C18 C17 121.6(3) . . ?
C17 C18 C19 121.7(3) . . ?
N7 C28 C29 113.5(2) . . ?
N7 C28 C27 121.1(3) . . ?
C27 C28 C29 125.4(3) . . ?
N9 C34 C33 115.4(2) . . ?
N9 C34 C35 110.4(3) . . ?
C35 C34 C33 134.2(3) . . ?
N7 C24 H24 119.1 . . ?
N7 C24 C25 121.7(3) . . ?
C25 C24 H24 119.1 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 117.5(3) . . ?
N23 C83 C84 123.3(4) . . ?
C84 C83 C82 119.2(4) . . ?
N8 C33 C34 111.2(2) . . ?
N8 C33 C32 121.3(3) . . ?
C32 C33 C34 127.5(3) . . ?
N15 C57 C56 117.7(3) . . ?
C58 C57 N15 111.4(3) . . ?
C58 C57 C56 130.9(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 116.7(3) . . ?
N6 C19 C20 121.4(3) . . ?
C20 C19 C18 121.8(3) . . ?
N5 C14 C13 117.4(3) . . ?
N5 C14 C15 122.8(3) . . ?
C15 C14 C13 119.8(3) . . ?
N14 C56 C57 114.4(2) . . ?
N14 C56 C55 122.1(3) . . ?
C55 C56 C57 123.4(3) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 C11 105.3(2) . . ?
C13 C12 H12 127.3 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.4(3) . . ?
C31 C32 H32 120.8 . . ?
N4 C13 C14 121.3(3) . . ?
N4 C13 C12 107.8(3) . . ?
C12 C13 C14 130.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
N26 C96 C95 176.7(6) . . ?
N11 C41 C42 114.2(3) . . ?
N11 C41 C40 120.0(3) . . ?
C40 C41 C42 125.7(3) . . ?
N13 C51 C52 115.7(3) . . ?
N13 C51 C50 121.3(4) . . ?
C50 C51 C52 123.0(3) . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C34 C35 H35 127.8 . . ?
C36 C35 C34 104.4(2) . . ?
C36 C35 H35 127.8 . . ?
N23 C87 C86 120.7(5) . . ?
N23 C87 C88 116.8(3) . . ?
C86 C87 C88 122.6(4) . . ?
N16 C59 C58 109.5(3) . . ?
N16 C59 C60 116.6(2) . . ?
C58 C59 C60 133.9(3) . . ?
C57 C58 C59 104.1(2) . . ?
C57 C58 H58 128.0 . . ?
C59 C58 H58 128.0 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
N1 C5 C6 113.7(3) . . ?
N1 C5 C4 121.1(3) . . ?
C4 C5 C6 125.1(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
N10 C36 C37 117.8(3) . . ?
C35 C36 N10 110.6(3) . . ?
C35 C36 C37 131.6(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 H7 121.0 . . ?
N14 C52 C51 114.8(3) . . ?
N14 C52 C53 120.7(4) . . ?
C53 C52 C51 124.4(3) . . ?
N11 C37 C36 114.0(2) . . ?
N11 C37 C38 121.5(3) . . ?
C38 C37 C36 124.5(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
N17 C60 C59 110.4(2) . . ?
N17 C60 C61 120.1(3) . . ?
C61 C60 C59 129.4(3) . . ?
N21 C80 C79 113.3(3) . . ?
N21 C80 C81 109.2(3) . . ?
C81 C80 C79 137.5(3) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(3) . . ?
C62 C61 H61 120.1 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 H15 121.0 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C56 C55 H55 121.4 . . ?
C56 C55 C54 117.1(4) . . ?
C54 C55 H55 121.4 . . ?
N12 C42 C41 115.2(3) . . ?
N12 C42 C43 121.1(3) . . ?
C43 C42 C41 123.7(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 C55 120.9(3) . . ?
C53 C54 H54 119.5 . . ?
N17 C64 C63 120.8(3) . . ?
N17 C64 C65 111.6(3) . . ?
C63 C64 C65 127.6(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(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 111.4(3) . . ?
N20 C79 C78 121.2(4) . . ?
C78 C79 C80 127.3(4) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 C64 118.2(3) . . ?
C62 C63 H63 120.9 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N18 C69 H69 119.1 . . ?
N18 C69 C68 121.8(4) . . ?
C68 C69 H69 119.1 . . ?
C80 C81 H81 126.9 . . ?
C82 C81 C80 106.3(3) . . ?
C82 C81 H81 126.9 . . ?
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 132.2(3) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 C52 118.0(4) . . ?
C54 C53 H53 121.0 . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4A 120.6 . . ?
N18 C65 C64 114.1(3) . . ?
N18 C65 C66 122.9(4) . . ?
C66 C65 C64 122.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 H44 120.4 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.6(4) . . ?
C39 C40 H40 120.2 . . ?
N19 C74 C75 113.7(3) . . ?
N19 C74 C73 121.3(4) . . ?
C73 C74 C75 125.0(4) . . ?
N19 C70 H70 119.0 . . ?
N19 C70 C71 122.1(4) . . ?
C71 C70 H70 119.0 . . ?
C51 C50 H50 120.9 . . ?
C49 C50 C51 118.2(4) . . ?
C49 C50 H50 120.9 . . ?
N20 C75 C74 112.4(3) . . ?
N20 C75 C76 118.3(4) . . ?
C76 C75 C74 129.2(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C83 C84 H84 121.5 . . ?
C85 C84 C83 116.9(5) . . ?
C85 C84 H84 121.5 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C21 C22 H22A 121.8 . . ?
C21 C22 C23 116.4(4) . . ?
C23 C22 H22A 121.8 . . ?
C65 C66 H66 121.0 . . ?
C67 C66 C65 118.0(4) . . ?
C67 C66 H66 121.0 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N13 C47 H47 117.5 . . ?
N13 C47 C48 124.9(4) . . ?
C48 C47 H47 117.5 . . ?
C49 C48 C47 116.8(5) . . ?
C49 C48 H48 121.6 . . ?
C47 C48 H48 121.6 . . ?
N12 C46 H46 118.5 . . ?
N12 C46 C45 123.0(3) . . ?
C45 C46 H46 118.5 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0(4) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.7(4) . . ?
C68 C67 H67 120.2 . . ?
N25 C94 C93 178.1(14) . . ?
C74 C73 H73 120.8 . . ?
C74 C73 C72 118.4(4) . . ?
C72 C73 H73 120.8 . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C76 C77 C78 121.1(4) . . ?
C79 C78 C77 117.5(4) . . ?
C79 C78 H78 121.2 . . ?
C77 C78 H78 121.2 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.4(4) . . ?
C67 C68 H68 120.3 . . ?
C87 C86 H86 119.8 . . ?
C85 C86 C87 120.4(5) . . ?
C85 C86 H86 119.8 . . ?
N6 C23 C22 125.1(4) . . ?
N6 C23 H23 117.4 . . ?
C22 C23 H23 117.4 . . ?
C73 C72 H72 120.5 . . ?
C71 C72 C73 119.0(4) . . ?
C71 C72 H72 120.5 . . ?
C44 C45 C46 119.1(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.2(4) . . ?
C77 C76 H76 119.9 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.9(5) . . ?
C72 C71 H71 119.6 . . ?
F9 B3 F12A 108.0(4) . . ?
F9 B3 F10B 105.3(6) . . ?
F11A B3 F9 113.2(6) . . ?
F11A B3 F12A 102.8(6) . . ?
F10A B3 F9 111.3(4) . . ?
F10A B3 F11A 112.4(7) . . ?
F10A B3 F12A 108.6(6) . . ?
F11B B3 F9 112.9(5) . . ?
F11B B3 F10B 91.7(8) . . ?
F12B B3 F9 117.5(6) . . ?
F12B B3 F11B 121.0(9) . . ?
F12B B3 F10B 102.5(9) . . ?
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 114.0(5) . . ?
N24A C88 C87 125.0(5) . . ?
N24A C88 C89A 120.0 . . ?
N24B C88 C87 117.4(4) . . ?
N24B C88 C89B 115.6(6) . . ?
C89B C88 C87 126.7(6) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 109.2(5) . . ?
F4 B1 F2 109.6(4) . . ?
F4 B1 F1 104.3(4) . . ?
F3 B1 F2 111.0(4) . . ?
F3 B1 F4 115.3(5) . . ?
F3 B1 F1 107.1(5) . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
F15A B4 F13A 112.5(9) . . ?
F15A B4 F14A 120.2(6) . . ?
F15A B4 F16A 104.2(8) . . ?
F15A B4 F13B 86.4(10) . . ?
F15A B4 F16B 124.9(10) . . ?
F13A B4 F14A 110.7(8) . . ?
F13A B4 F16A 103.8(8) . . ?
F14A B4 F16A 103.3(9) . . ?
F16B B4 F13B 112.7(11) . . ?
F14B B4 F15A 108.2(12) . . ?
F14B B4 F13B 111.9(12) . . ?
F14B B4 F16B 110.6(13) . . ?
N28A C100 C99A 151(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 172(2) . . ?
N27A C98A C97A 166(5) . . ?
F5A B2A F8A 110.7(10) . . ?
F5A B2A F7A 107.1(9) . . ?
F6A B2A F5A 115.3(5) . . ?
F6A B2A F8A 113.0(9) . . ?
F6A B2A F7A 110.7(8) . . ?
F6A B2A F7B 97.1(8) . . ?
F8A B2A F7A 98.5(7) . . ?
F6B B2A F6A 106.5(13) . . ?
F6B B2A F7B 106.9(10) . . ?
F8B B2A F6A 111.6(11) . . ?
F8B B2A F7B 100.7(14) . . ?
F8B B2A F6B 129.0(15) . . ?
H99D C99B H99E 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C1A C99B H99D 109.5 . . ?
C1A C99B H99E 109.5 . . ?
C1A C99B H99F 109.5 . . ?
C99B C1A N28B 119(3) . . ?
C88 N24B C92B 120.4(5) . . ?
N24B C92B H92B 117.6 . . ?
C91B C92B N24B 124.8(7) . . ?
C91B C92B H92B 117.6 . . ?
C89B C90B H90B 117.7 . . ?
C91B C90B H90B 117.7 . . ?
C91B C90B C89B 124.6(8) . . ?
C88 C89B H89B 119.8 . . ?
C90B C89B C88 120.4(8) . . ?
C90B C89B H89B 119.8 . . ?
C92B C91B C90B 113.7(8) . . ?
C92B C91B H91B 123.2 . . ?
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 1.912(2) . ?
Fe0A N7 2.008(2) . ?
Fe0A N1 1.986(3) . ?
Fe0A N2 1.906(2) . ?
Fe0A N3 1.980(2) . ?
Fe0A N9 2.021(2) . ?
Fe0B N16 2.014(2) . ?
Fe0B N18 2.006(3) . ?
Fe0B N17 1.915(2) . ?
Fe0B N19 1.979(3) . ?
Fe0B N21 1.976(2) . ?
Fe0B N20 1.900(2) . ?
Fe0C N14 2.126(2) . ?
Fe0C N15 2.153(3) . ?
Fe0C N11 2.114(2) . ?
Fe0C N10 2.156(2) . ?
Fe0C N12 2.273(3) . ?
Fe0C N13 2.304(3) . ?
F2 B1 1.361(5) . ?
F4 B1 1.352(6) . ?
F9 B3 1.350(4) . ?
F1 B1 1.371(7) . ?
N8 C29 1.336(4) . ?
N8 C33 1.344(4) . ?
F3 B1 1.320(6) . ?
N7 C28 1.370(4) . ?
N7 C24 1.352(4) . ?
F11A B3 1.320(8) . ?
F15A B4 1.264(8) . ?
N1 C5 1.356(4) . ?
N1 C1 1.338(4) . ?
N2 C6 1.339(4) . ?
N2 C10 1.348(4) . ?
N14 C56 1.332(4) . ?
N14 C52 1.336(4) . ?
N4 H4 0.8600 . ?
N4 N3 1.333(3) . ?
N4 C13 1.348(4) . ?
N15 N16 1.339(3) . ?
N15 C57 1.375(3) . ?
F13A B4 1.333(10) . ?
N3 C11 1.357(3) . ?
N22 H22 0.8600 . ?
N22 N21 1.341(3) . ?
N22 C82 1.349(4) . ?
N11 C41 1.342(4) . ?
N11 C37 1.339(4) . ?
N5 C18 1.354(4) . ?
N5 C14 1.339(4) . ?
N16 C59 1.363(3) . ?
F14A B4 1.365(9) . ?
N10 N9 1.349(3) . ?
N10 C36 1.383(3) . ?
N18 C69 1.348(4) . ?
N18 C65 1.347(4) . ?
N9 C34 1.366(3) . ?
F10A B3 1.302(5) . ?
N17 C60 1.357(4) . ?
N17 C64 1.343(4) . ?
N19 C74 1.371(4) . ?
N19 C70 1.329(5) . ?
N21 C80 1.364(4) . ?
F12A B3 1.384(6) . ?
N23 C83 1.337(5) . ?
N23 C87 1.354(5) . ?
N20 C79 1.353(4) . ?
N20 C75 1.359(4) . ?
N12 C42 1.349(4) . ?
N12 C46 1.324(5) . ?
N13 C51 1.340(4) . ?
N13 C47 1.325(5) . ?
N26 C96 1.142(6) . ?
C11 C10 1.436(4) . ?
C11 C12 1.392(4) . ?
C6 C5 1.462(5) . ?
C6 C7 1.403(4) . ?
C10 C9 1.399(4) . ?
C29 C28 1.463(5) . ?
C29 C30 1.392(4) . ?
N6 C19 1.319(5) . ?
N6 C23 1.316(6) . ?
C18 C19 1.505(5) . ?
C18 C17 1.372(5) . ?
C28 C27 1.388(5) . ?
C34 C33 1.449(4) . ?
C34 C35 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.373(6) . ?
C83 C82 1.466(5) . ?
C83 C84 1.399(5) . ?
C33 C32 1.392(4) . ?
C57 C56 1.464(4) . ?
C57 C58 1.353(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(5) . ?
C19 C20 1.368(5) . ?
C14 C13 1.469(4) . ?
C14 C15 1.386(5) . ?
C56 C55 1.393(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.383(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.364(6) . ?
C96 C95 1.418(7) . ?
C41 C42 1.480(5) . ?
C41 C40 1.394(5) . ?
C51 C52 1.465(6) . ?
C51 C50 1.411(5) . ?
C31 H31 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.366(4) . ?
C87 C86 1.378(6) . ?
C87 C88 1.495(6) . ?
C59 C58 1.392(4) . ?
C59 C60 1.443(4) . ?
C58 H58 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.366(6) . ?
C5 C4 1.393(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.356(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(5) . ?
C36 C37 1.453(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(6) . ?
C52 C53 1.410(5) . ?
C37 C38 1.402(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(6) . ?
C60 C61 1.382(4) . ?
F16A B4 1.390(9) . ?
C80 C79 1.451(5) . ?
C80 C81 1.396(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.363(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(5) . ?
C8 H8 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.398(6) . ?
C42 C43 1.387(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.380(6) . ?
C64 C63 1.400(5) . ?
C64 C65 1.458(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.364(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(6) . ?
C79 C78 1.378(5) . ?
C63 H63 0.9300 . ?
C63 C62 1.379(6) . ?
C26 H26 0.9300 . ?
C69 H69 0.9300 . ?
C69 C68 1.388(5) . ?
C81 H81 0.9300 . ?
C81 C82 1.368(5) . ?
C62 H62 0.9300 . ?
C53 H53 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C3 1.378(6) . ?
N25 C94 1.177(12) . ?
C65 C66 1.396(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.369(6) . ?
C3 H3 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.351(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.360(6) . ?
C74 C75 1.447(6) . ?
C74 C73 1.395(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.379(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.387(7) . ?
C75 C76 1.399(6) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C84 H84 0.9300 . ?
C84 C85 1.378(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.366(7) . ?
C22 H22A 0.9300 . ?
C22 C23 1.364(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.377(7) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.386(6) . ?
C48 H48 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.380(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.369(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(7) . ?
C94 C93 1.405(13) . ?
C73 H73 0.9300 . ?
C73 C72 1.396(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.395(7) . ?
C77 C76 1.357(7) . ?
C78 H78 0.9300 . ?
C68 H68 0.9300 . ?
C86 H86 0.9300 . ?
C23 H23 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.340(7) . ?
C45 H45 0.9300 . ?
C76 H76 0.9300 . ?
C71 H71 0.9300 . ?
B3 F11B 1.332(9) . ?
B3 F10B 1.411(9) . ?
B3 F12B 1.265(8) . ?
C92A H92A 0.9300 . ?
C92A C91A 1.3900 . ?
C92A N24A 1.3900 . ?
C91A H91A 0.9300 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9300 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9300 . ?
C89A C88 1.3900 . ?
C88 N24A 1.3900 . ?
C88 N24B 1.353(7) . ?
C88 C89B 1.389(9) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
B4 F13B 1.420(12) . ?
B4 F16B 1.284(12) . ?
B4 F14B 1.244(16) . ?
N28A C100 1.124(8) . ?
C100 C99A 1.446(9) . ?
C99A H99A 0.9600 . ?
C99A H99B 0.9600 . ?
C99A H99C 0.9600 . ?
N27B C98B 1.139(8) . ?
C98B C97B 1.436(9) . ?
N27A C98A 1.145(9) . ?
C98A C97A 1.462(10) . ?
F5A B2A 1.334(9) . ?
F6A B2A 1.290(6) . ?
F8A B2A 1.352(13) . ?
F7A B2A 1.433(12) . ?
B2A F7B 1.637(18) . ?
B2A F6B 1.270(17) . ?
B2A F8B 1.243(14) . ?
C99B H99D 0.9600 . ?
C99B H99E 0.9600 . ?
C99B H99F 0.9600 . ?
C99B C1A 1.131(18) . ?
C1A N28B 1.50(2) . ?
N24B C92B 1.365(9) . ?
C92B H92B 0.9300 . ?
C92B C91B 1.336(10) . ?
C90B H90B 0.9300 . ?
C90B C89B 1.346(11) . ?
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 1.8(3) . . . . ?
Fe0A N8 C29 C30 177.8(2) . . . . ?
Fe0A N8 C33 C34 0.8(3) . . . . ?
Fe0A N8 C33 C32 -179.3(2) . . . . ?
Fe0A N7 C28 C29 -5.6(3) . . . . ?
Fe0A N7 C28 C27 173.8(3) . . . . ?
Fe0A N7 C24 C25 -174.2(3) . . . . ?
Fe0A N1 C5 C6 -6.8(3) . . . . ?
Fe0A N1 C5 C4 174.4(3) . . . . ?
Fe0A N1 C1 C2 -175.5(3) . . . . ?
Fe0A N2 C6 C5 -8.6(3) . . . . ?
Fe0A N2 C6 C7 168.3(3) . . . . ?
Fe0A N2 C10 C11 9.2(3) . . . . ?
Fe0A N2 C10 C9 -167.2(2) . . . . ?
Fe0A N3 C11 C10 -5.5(3) . . . . ?
Fe0A N3 C11 C12 173.65(17) . . . . ?
Fe0A N9 C34 C33 -12.8(3) . . . . ?
Fe0A N9 C34 C35 165.99(19) . . . . ?
Fe0B N16 C59 C58 165.56(18) . . . . ?
Fe0B N16 C59 C60 -12.9(3) . . . . ?
Fe0B N18 C69 C68 -174.9(3) . . . . ?
Fe0B N18 C65 C64 -5.9(3) . . . . ?
Fe0B N18 C65 C66 176.1(3) . . . . ?
Fe0B N17 C60 C59 0.3(3) . . . . ?
Fe0B N17 C60 C61 -178.7(2) . . . . ?
Fe0B N17 C64 C63 179.0(2) . . . . ?
Fe0B N17 C64 C65 1.4(3) . . . . ?
Fe0B N19 C74 C75 -6.4(3) . . . . ?
Fe0B N19 C74 C73 173.6(2) . . . . ?
Fe0B N19 C70 C71 -173.9(3) . . . . ?
Fe0B N21 C80 C79 -6.5(3) . . . . ?
Fe0B N21 C80 C81 172.59(19) . . . . ?
Fe0B N20 C79 C80 9.1(3) . . . . ?
Fe0B N20 C79 C78 -168.3(3) . . . . ?
Fe0B N20 C75 C74 -6.8(3) . . . . ?
Fe0B N20 C75 C76 169.4(3) . . . . ?
Fe0C N14 C56 C57 -13.4(3) . . . . ?
Fe0C N14 C56 C55 163.7(2) . . . . ?
Fe0C N14 C52 C51 15.3(4) . . . . ?
Fe0C N14 C52 C53 -163.5(3) . . . . ?
Fe0C N15 N16 Fe0B 27.4(4) . . . . ?
Fe0C N15 N16 C59 -170.0(2) . . . . ?
Fe0C N15 C57 C56 -6.7(3) . . . . ?
Fe0C N15 C57 C58 173.63(18) . . . . ?
Fe0C N11 C41 C42 16.5(4) . . . . ?
Fe0C N11 C41 C40 -163.2(3) . . . . ?
Fe0C N11 C37 C36 -13.5(3) . . . . ?
Fe0C N11 C37 C38 164.5(3) . . . . ?
Fe0C N10 N9 Fe0A 31.8(4) . . . . ?
Fe0C N10 N9 C34 -165.5(2) . . . . ?
Fe0C N10 C36 C35 169.94(19) . . . . ?
Fe0C N10 C36 C37 -9.9(3) . . . . ?
Fe0C N12 C42 C41 -2.2(4) . . . . ?
Fe0C N12 C42 C43 -179.6(3) . . . . ?
Fe0C N12 C46 C45 179.3(3) . . . . ?
Fe0C N13 C51 C52 6.2(4) . . . . ?
Fe0C N13 C51 C50 -173.5(3) . . . . ?
Fe0C N13 C47 C48 170.9(4) . . . . ?
N8 C29 C28 N7 2.7(4) . . . . ?
N8 C29 C28 C27 -176.7(3) . . . . ?
N8 C29 C30 C31 1.3(5) . . . . ?
N8 C33 C32 C31 1.7(5) . . . . ?
N7 C28 C27 C26 1.4(6) . . . . ?
N7 C24 C25 C26 0.6(6) . . . . ?
N1 C5 C4 C3 2.0(6) . . . . ?
N1 C1 C2 C3 0.9(6) . . . . ?
N2 C6 C5 N1 9.8(4) . . . . ?
N2 C6 C5 C4 -171.5(3) . . . . ?
N2 C6 C7 C8 -1.6(5) . . . . ?
N2 C10 C9 C8 -0.4(5) . . . . ?
N14 C56 C55 C54 0.4(5) . . . . ?
N14 C52 C53 C54 0.4(6) . . . . ?
N4 N3 C11 C10 179.4(2) . . . . ?
N4 N3 C11 C12 -1.4(3) . . . . ?
N15 N16 C59 C58 -1.9(3) . . . . ?
N15 N16 C59 C60 179.6(2) . . . . ?
N15 C57 C56 N14 13.4(4) . . . . ?
N15 C57 C56 C55 -163.6(3) . . . . ?
N15 C57 C58 C59 -0.6(3) . . . . ?
N3 N4 C13 C14 179.8(2) . . . . ?
N3 N4 C13 C12 -0.2(3) . . . . ?
N3 C11 C10 N2 -1.9(3) . . . . ?
N3 C11 C10 C9 174.1(3) . . . . ?
N3 C11 C12 C13 1.3(3) . . . . ?
N22 N21 C80 C79 179.3(2) . . . . ?
N22 N21 C80 C81 -1.7(3) . . . . ?
N11 C41 C42 N12 -8.5(4) . . . . ?
N11 C41 C42 C43 168.8(3) . . . . ?
N11 C41 C40 C39 0.3(6) . . . . ?
N11 C37 C38 C39 -1.7(5) . . . . ?
N5 C18 C19 N6 -9.4(5) . . . . ?
N5 C18 C19 C20 170.1(3) . . . . ?
N5 C18 C17 C16 0.5(6) . . . . ?
N5 C14 C13 N4 30.9(4) . . . . ?
N5 C14 C13 C12 -149.2(3) . . . . ?
N5 C14 C15 C16 -2.7(5) . . . . ?
N16 Fe0B N20 C79 -103.3(2) . . . . ?
N16 Fe0B N20 C75 87.9(2) . . . . ?
N16 N15 C57 C56 179.1(2) . . . . ?
N16 N15 C57 C58 -0.5(3) . . . . ?
N16 C59 C58 C57 1.5(3) . . . . ?
N16 C59 C60 N17 8.6(3) . . . . ?
N16 C59 C60 C61 -172.5(3) . . . . ?
N10 N9 C34 C33 179.6(2) . . . . ?
N10 N9 C34 C35 -1.6(3) . . . . ?
N10 C36 C37 N11 15.6(4) . . . . ?
N10 C36 C37 C38 -162.3(3) . . . . ?
N18 Fe0B N20 C79 77.9(2) . . . . ?
N18 Fe0B N20 C75 -90.9(2) . . . . ?
N18 C69 C68 C67 0.1(6) . . . . ?
N18 C65 C66 C67 -1.1(6) . . . . ?
N9 N10 C36 C35 -1.2(3) . . . . ?
N9 N10 C36 C37 179.0(2) . . . . ?
N9 C34 C33 N8 8.3(3) . . . . ?
N9 C34 C33 C32 -171.7(3) . . . . ?
N9 C34 C35 C36 0.8(3) . . . . ?
N17 C60 C61 C62 -0.2(4) . . . . ?
N17 C64 C63 C62 -0.4(5) . . . . ?
N17 C64 C65 N18 3.1(4) . . . . ?
N17 C64 C65 C66 -178.9(3) . . . . ?
N19 Fe0B N20 C79 171.5(2) . . . . ?
N19 Fe0B N20 C75 2.7(2) . . . . ?
N19 C74 C75 N20 8.4(4) . . . . ?
N19 C74 C75 C76 -167.3(3) . . . . ?
N19 C74 C73 C72 0.2(5) . . . . ?
N19 C70 C71 C72 2.0(7) . . . . ?
N21 Fe0B N20 C79 -10.0(2) . . . . ?
N21 Fe0B N20 C75 -178.9(2) . . . . ?
N21 N22 C82 C83 -178.8(2) . . . . ?
N21 N22 C82 C81 -0.7(3) . . . . ?
N21 C80 C79 N20 -1.3(4) . . . . ?
N21 C80 C79 C78 176.0(3) . . . . ?
N21 C80 C81 C82 1.3(3) . . . . ?
N23 C83 C82 N22 31.0(4) . . . . ?
N23 C83 C82 C81 -146.4(3) . . . . ?
N23 C83 C84 C85 -3.4(6) . . . . ?
N23 C87 C86 C85 -0.6(8) . . . . ?
N23 C87 C88 C89A 146.2(7) . . . . ?
N23 C87 C88 N24A -44.7(8) . . . . ?
N23 C87 C88 N24B 0.0(7) . . . . ?
N23 C87 C88 C89B 173.0(7) . . . . ?
N20 C79 C78 C77 -1.1(5) . . . . ?
N20 C75 C76 C77 -0.8(6) . . . . ?
N12 C42 C43 C44 1.2(6) . . . . ?
N12 C46 C45 C44 -1.1(7) . . . . ?
N13 C51 C52 N14 -13.7(5) . . . . ?
N13 C51 C52 C53 165.0(4) . . . . ?
N13 C51 C50 C49 2.5(7) . . . . ?
N13 C47 C48 C49 0.8(8) . . . . ?
C11 C10 C9 C8 -176.2(3) . . . . ?
C11 C12 C13 N4 -0.7(3) . . . . ?
C11 C12 C13 C14 179.4(3) . . . . ?
C6 N2 C10 C11 176.3(2) . . . . ?
C6 N2 C10 C9 0.0(4) . . . . ?
C6 C5 C4 C3 -176.6(3) . . . . ?
C6 C7 C8 C9 1.1(6) . . . . ?
C10 N2 C6 C5 -175.8(2) . . . . ?
C10 N2 C6 C7 1.0(4) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C10 C9 C8 C7 -0.1(6) . . . . ?
C29 N8 C33 C34 177.7(3) . . . . ?
C29 N8 C33 C32 -2.3(4) . . . . ?
C29 C28 C27 C26 -179.3(3) . . . . ?
C29 C30 C31 C32 -1.9(5) . . . . ?
N6 C19 C20 C21 -3.7(7) . . . . ?
C18 N5 C14 C13 -177.4(3) . . . . ?
C18 N5 C14 C15 2.8(4) . . . . ?
C18 C19 C20 C21 176.9(4) . . . . ?
C18 C17 C16 C15 -0.4(6) . . . . ?
C28 N7 C24 C25 1.3(5) . . . . ?
C28 C29 C30 C31 176.7(3) . . . . ?
C28 C27 C26 C25 0.5(6) . . . . ?
C34 C33 C32 C31 -178.4(3) . . . . ?
C34 C35 C36 N10 0.3(3) . . . . ?
C34 C35 C36 C37 -180.0(3) . . . . ?
C24 N7 C28 C29 178.3(3) . . . . ?
C24 N7 C28 C27 -2.3(5) . . . . ?
C24 C25 C26 C27 -1.5(6) . . . . ?
C83 N23 C87 C86 -0.7(6) . . . . ?
C83 N23 C87 C88 179.3(3) . . . . ?
C83 C84 C85 C86 1.9(8) . . . . ?
C33 N8 C29 C28 -175.2(2) . . . . ?
C33 N8 C29 C30 0.8(4) . . . . ?
C33 C34 C35 C36 179.3(3) . . . . ?
C33 C32 C31 C30 0.5(5) . . . . ?
C57 N15 N16 Fe0B -161.1(2) . . . . ?
C57 N15 N16 C59 1.5(3) . . . . ?
C57 C56 C55 C54 177.2(3) . . . . ?
C30 C29 C28 N7 -173.1(3) . . . . ?
C30 C29 C28 C27 7.6(5) . . . . ?
C19 N6 C23 C22 0.5(10) . . . . ?
C19 C18 C17 C16 179.2(3) . . . . ?
C19 C20 C21 C22 2.3(7) . . . . ?
C14 N5 C18 C19 179.5(3) . . . . ?
C14 N5 C18 C17 -1.7(4) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C56 N14 C52 C51 -179.4(3) . . . . ?
C56 N14 C52 C53 1.8(5) . . . . ?
C56 C57 C58 C59 179.8(3) . . . . ?
C56 C55 C54 C53 1.9(6) . . . . ?
C12 C11 C10 N2 179.2(3) . . . . ?
C12 C11 C10 C9 -4.8(5) . . . . ?
C13 N4 N3 Fe0A -172.1(2) . . . . ?
C13 N4 N3 C11 1.0(3) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C41 N11 C37 C36 -178.0(3) . . . . ?
C41 N11 C37 C38 -0.1(5) . . . . ?
C41 C42 C43 C44 -176.0(3) . . . . ?
C41 C40 C39 C38 -2.1(7) . . . . ?
C51 N13 C47 C48 -2.0(7) . . . . ?
C51 C52 C53 C54 -178.2(4) . . . . ?
C51 C50 C49 C48 -3.7(8) . . . . ?
C35 C34 C33 N8 -170.2(3) . . . . ?
C35 C34 C33 C32 9.8(5) . . . . ?
C35 C36 C37 N11 -164.2(3) . . . . ?
C35 C36 C37 C38 17.9(5) . . . . ?
C87 N23 C83 C82 -176.2(3) . . . . ?
C87 N23 C83 C84 2.7(5) . . . . ?
C87 C88 N24A C92A -168.4(6) . . . . ?
C87 C88 N24B C92B 177.7(7) . . . . ?
C87 C88 C89B C90B -176.1(9) . . . . ?
C59 C60 C61 C62 -178.9(3) . . . . ?
C58 C57 C56 N14 -167.0(3) . . . . ?
C58 C57 C56 C55 16.0(5) . . . . ?
C58 C59 C60 N17 -169.4(3) . . . . ?
C58 C59 C60 C61 9.5(5) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C5 N1 C1 C2 0.9(5) . . . . ?
C5 C6 C7 C8 174.8(3) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C21 C22 C23 N6 -1.7(10) . . . . ?
C1 N1 C5 C6 176.4(3) . . . . ?
C1 N1 C5 C4 -2.4(5) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C36 N10 N9 Fe0A -161.0(2) . . . . ?
C36 N10 N9 C34 1.7(3) . . . . ?
C36 C37 C38 C39 176.0(3) . . . . ?
C7 C6 C5 N1 -166.8(3) . . . . ?
C7 C6 C5 C4 11.9(6) . . . . ?
C52 N14 C56 C57 -179.3(3) . . . . ?
C52 N14 C56 C55 -2.2(4) . . . . ?
C52 C51 C50 C49 -177.2(4) . . . . ?
C37 N11 C41 C42 -179.4(3) . . . . ?
C37 N11 C41 C40 0.8(5) . . . . ?
C37 C38 C39 C40 2.8(7) . . . . ?
C60 N17 C64 C63 1.7(4) . . . . ?
C60 N17 C64 C65 -175.9(2) . . . . ?
C60 C59 C58 C57 179.6(3) . . . . ?
C60 C61 C62 C63 1.5(5) . . . . ?
C80 C79 C78 C77 -178.1(3) . . . . ?
C80 C81 C82 N22 -0.3(3) . . . . ?
C80 C81 C82 C83 177.4(3) . . . . ?
C15 C14 C13 N4 -149.3(3) . . . . ?
C15 C14 C13 C12 30.6(5) . . . . ?
C55 C54 C53 C52 -2.2(6) . . . . ?
C42 N12 C46 C45 2.2(6) . . . . ?
C42 C41 C40 C39 -179.4(4) . . . . ?
C42 C43 C44 C45 0.0(6) . . . . ?
C64 N17 C60 C59 177.6(2) . . . . ?
C64 N17 C60 C61 -1.4(4) . . . . ?
C64 C63 C62 C61 -1.2(5) . . . . ?
C64 C65 C66 C67 -179.0(4) . . . . ?
C43 C44 C45 C46 -0.1(7) . . . . ?
C79 N20 C75 C74 -175.3(3) . . . . ?
C79 N20 C75 C76 0.9(4) . . . . ?
C79 C80 C81 C82 180.0(3) . . . . ?
C63 C64 C65 N18 -174.3(3) . . . . ?
C63 C64 C65 C66 3.7(5) . . . . ?
C69 N18 C65 C64 178.8(3) . . . . ?
C69 N18 C65 C66 0.8(5) . . . . ?
C81 C80 C79 N20 -180.0(3) . . . . ?
C81 C80 C79 C78 -2.7(6) . . . . ?
C82 N22 N21 Fe0B -170.6(2) . . . . ?
C82 N22 N21 C80 1.5(3) . . . . ?
C82 C83 C84 C85 175.5(4) . . . . ?
C65 N18 C69 C68 -0.3(5) . . . . ?
C65 C64 C63 C62 176.8(3) . . . . ?
C65 C66 C67 C68 0.9(7) . . . . ?
C17 C18 C19 N6 171.8(4) . . . . ?
C17 C18 C19 C20 -8.7(5) . . . . ?
C40 C41 C42 N12 171.2(4) . . . . ?
C40 C41 C42 C43 -11.4(6) . . . . ?
C74 N19 C70 C71 0.8(5) . . . . ?
C74 C75 C76 C77 174.7(4) . . . . ?
C74 C73 C72 C71 2.6(6) . . . . ?
C70 N19 C74 C75 178.1(3) . . . . ?
C70 N19 C74 C73 -1.9(4) . . . . ?
C50 C51 C52 N14 166.0(4) . . . . ?
C50 C51 C52 C53 -15.3(6) . . . . ?
C50 C49 C48 C47 2.1(8) . . . . ?
C75 N20 C79 C80 177.6(2) . . . . ?
C75 N20 C79 C78 0.1(5) . . . . ?
C75 C74 C73 C72 -179.8(3) . . . . ?
C84 C83 C82 N22 -147.9(3) . . . . ?
C84 C83 C82 C81 34.6(5) . . . . ?
C84 C85 C86 C87 -0.1(9) . . . . ?
C66 C67 C68 C69 -0.4(7) . . . . ?
C47 N13 C51 C52 180.0(4) . . . . ?
C47 N13 C51 C50 0.3(6) . . . . ?
C46 N12 C42 C41 175.2(3) . . . . ?
C46 N12 C42 C43 -2.2(5) . . . . ?
C73 C74 C75 N20 -171.6(3) . . . . ?
C73 C74 C75 C76 12.7(6) . . . . ?
C73 C72 C71 C70 -3.7(7) . . . . ?
C78 C77 C76 C75 -0.2(7) . . . . ?
C86 C87 C88 C89A -33.8(8) . . . . ?
C86 C87 C88 N24A 135.3(8) . . . . ?
C86 C87 C88 N24B 180.0(6) . . . . ?
C86 C87 C88 C89B -7.0(9) . . . . ?
C23 N6 C19 C18 -178.3(5) . . . . ?
C23 N6 C19 C20 2.2(7) . . . . ?
C76 C77 C78 C79 1.1(6) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 169.6(6) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 179.4(5) . . . . ?
C88 N24B C92B C91B 0.6(15) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -2.9(14) . . . . ?
N24B C92B C91B C90B -5.9(17) . . . . ?
C89B C88 N24B C92B 3.9(12) . . . . ?
C89B C90B C91B C92B 7.0(19) . . . . ?
C91B C90B C89B C88 -3(2) . . . . ?
