#------------------------------------------------------------------------------
#$Date: 2023-09-02 01:04:55 +0200 (Sat 02 de Sep de 2023) $
#$Revision: 285957 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/38/7713858.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_7713858
loop_
_publ_author_name
'Velazquez-Garcia, Jose de Jesus'
'Basuroy, Krishnayan'
'Storozhuk, Darina'
'Wong, Joanne'
'Demeshko, Serhiy'
'Meyer, Franc'
'Henning, Robert'
'Techert, Simone'
_publ_section_title
;
 Structural dynamics of a thermally silent triiron(II) spin crossover
 defect grid complex.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02067c
_journal_year                    2023
_chemical_formula_moiety         'C92 H62 Fe3 N24, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C100 H74 B4 F16 Fe3 N28'
_chemical_formula_weight         2182.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-14
_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                90.71(3)
_cell_angle_beta                 95.87(3)
_cell_angle_gamma                108.75(3)
_cell_formula_units_Z            2
_cell_length_a                   14.130(3)
_cell_length_b                   14.570(3)
_cell_length_c                   24.670(5)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    230
_cell_measurement_theta_max      22.645
_cell_measurement_theta_min      1.289
_cell_volume                     4778.6(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      230
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64220
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.645
_diffrn_reflns_theta_min         1.289
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0045(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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         17334
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1332P)²+0.7323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15409
_reflns_number_total             17334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_230k
_cod_original_cell_volume        4778.6(18)
_cod_database_code               7713858
_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) H97A(0.7) H97B(0.7) H97C(0.7)
 N27A(0.3) C98A(0.3) C97A(0.3) H97D(0.3) H97E(0.3) H97F(0.3) F13B(0.3)
 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), C97B(H97A,
 H97B,H97C), C97A(H97D,H97E,H97F), C99B(H99D,H99E,H99F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe0A Fe 0.33412(3) 0.42735(3) 0.14964(2) 0.06901(13) Uani 1 1 d . . . . .
Fe0B Fe 0.24302(3) 0.57709(3) 0.37564(2) 0.07374(13) Uani 1 1 d . . . . .
Fe0C Fe 0.09755(3) 0.30541(3) 0.26624(2) 0.07327(13) Uani 1 1 d . . . . .
F2 F 0.1423(2) 0.0524(2) 0.43185(10) 0.1305(7) Uani 1 1 d . . . . .
F4 F 0.1772(2) 0.0284(2) 0.51944(11) 0.1413(9) Uani 1 1 d . . . . .
F9 F 0.7211(2) 0.3080(2) 0.43565(10) 0.1444(10) Uani 1 1 d D . . . .
F1 F 0.2989(2) 0.1120(2) 0.47441(15) 0.1579(10) Uani 1 1 d . . . . .
N8 N 0.33733(17) 0.54174(15) 0.11192(8) 0.0729(5) Uani 1 1 d . . . . .
F3 F 0.1847(4) 0.1776(3) 0.49190(17) 0.2030(18) Uani 1 1 d . . . . .
N7 N 0.45708(17) 0.44584(16) 0.11135(9) 0.0754(5) Uani 1 1 d . . . . .
F11A F 0.6109(6) 0.2741(4) 0.3611(3) 0.148(3) Uani 0.6 1 d D . P A 1
F15A F 0.5736(4) 0.1817(4) 0.1302(2) 0.230(2) Uani 1 1 d . . . . .
N1 N 0.24448(18) 0.32984(17) 0.09422(9) 0.0777(5) Uani 1 1 d . . . . .
N2 N 0.34137(17) 0.31150(15) 0.18236(9) 0.0736(5) Uani 1 1 d . . . . .
N14 N 0.16498(18) 0.19499(16) 0.27738(10) 0.0789(5) Uani 1 1 d . . . . .
N4 N 0.47219(17) 0.56926(16) 0.24232(8) 0.0733(5) Uani 1 1 d . . . . .
H4 H 0.465006 0.623612 0.231748 0.088 Uiso 1 1 calc R U . . .
N15 N 0.22271(16) 0.37068(15) 0.32733(9) 0.0722(5) Uani 1 1 d . . . . .
F13A F 0.7241(7) 0.2424(6) 0.1068(5) 0.211(4) Uani 0.7 1 d D . P B 1
N3 N 0.42319(17) 0.48276(16) 0.21712(9) 0.0726(5) Uani 1 1 d . . . . .
N22 N 0.35171(18) 0.68913(16) 0.28116(9) 0.0765(5) Uani 1 1 d . . . . .
H22 H 0.413002 0.691219 0.291878 0.092 Uiso 1 1 calc R U . . .
N11 N -0.03072(17) 0.35081(17) 0.25382(10) 0.0789(5) Uani 1 1 d . . . . .
N5 N 0.55959(17) 0.72121(16) 0.32423(9) 0.0772(5) Uani 1 1 d . . . . .
N16 N 0.27219(16) 0.45659(16) 0.35333(9) 0.0720(5) Uani 1 1 d . . . . .
F14A F 0.6545(5) 0.0822(3) 0.0994(3) 0.171(2) Uani 0.7 1 d D . P B 1
N10 N 0.13187(16) 0.40289(16) 0.20083(9) 0.0724(5) Uani 1 1 d . . . . .
N18 N 0.2619(2) 0.70641(18) 0.41205(10) 0.0848(6) Uani 1 1 d . . . . .
N9 N 0.21013(16) 0.44977(15) 0.17326(8) 0.0711(5) Uani 1 1 d . . . . .
F10A F 0.5930(5) 0.3625(7) 0.4314(2) 0.154(3) Uani 0.6 1 d D . P A 1
N17 N 0.37525(17) 0.60491(17) 0.41292(9) 0.0786(5) Uani 1 1 d . . . . .
N19 N 0.16792(19) 0.50175(18) 0.43287(11) 0.0861(6) Uani 1 1 d . . . . .
N21 N 0.27189(17) 0.64293(17) 0.30664(9) 0.0760(5) Uani 1 1 d . . . . .
F12A F 0.7096(3) 0.4186(4) 0.3766(3) 0.1419(16) Uani 0.6 1 d D . P A 1
N23 N 0.4799(2) 0.75508(19) 0.19816(10) 0.0888(6) Uani 1 1 d . . . . .
N20 N 0.11015(18) 0.55948(18) 0.34363(11) 0.0844(6) Uani 1 1 d . . . . .
N12 N -0.00299(18) 0.23871(19) 0.33144(11) 0.0872(6) Uani 1 1 d . . . . .
N13 N 0.0091(2) 0.17822(18) 0.20581(12) 0.0914(7) Uani 1 1 d . . . . .
N26 N -0.1246(3) 0.5047(3) 0.04100(18) 0.1344(12) Uani 1 1 d . . . . .
C11 C 0.4545(2) 0.41773(19) 0.24712(10) 0.0743(6) Uani 1 1 d . . . . .
C6 C 0.2938(2) 0.2258(2) 0.15552(13) 0.0843(7) Uani 1 1 d . . . . .
C10 C 0.4085(2) 0.31874(19) 0.22660(11) 0.0756(6) Uani 1 1 d . . . . .
C29 C 0.4137(2) 0.5836(2) 0.08275(11) 0.0807(6) Uani 1 1 d . . . . .
N6 N 0.4913(3) 0.8747(2) 0.32383(16) 0.1210(11) Uani 1 1 d . . . . .
C18 C 0.6177(2) 0.8023(2) 0.35363(12) 0.0824(7) Uani 1 1 d . . . . .
C28 C 0.4856(2) 0.5297(2) 0.08373(11) 0.0795(6) Uani 1 1 d . . . . .
C34 C 0.1851(2) 0.51993(19) 0.14488(11) 0.0749(6) Uani 1 1 d . . . . .
C24 C 0.5163(2) 0.3896(2) 0.11264(12) 0.0843(7) Uani 1 1 d . . . . .
H24 H 0.497015 0.331048 0.130659 0.101 Uiso 1 1 calc R U . . .
C9 C 0.4309(3) 0.2369(2) 0.24531(13) 0.0891(8) Uani 1 1 d . . . . .
H9 H 0.478211 0.241477 0.275791 0.107 Uiso 1 1 calc R U . . .
C83 C 0.4017(3) 0.7856(2) 0.20210(12) 0.0896(8) Uani 1 1 d . . . . .
C33 C 0.2612(2) 0.57817(19) 0.11291(11) 0.0770(6) Uani 1 1 d . . . . .
C57 C 0.2771(2) 0.3100(2) 0.34096(11) 0.0775(6) Uani 1 1 d . . . . .
C30 C 0.4162(3) 0.6654(2) 0.05394(12) 0.0901(8) Uani 1 1 d . . . . .
H30 H 0.469555 0.694121 0.033276 0.108 Uiso 1 1 calc R U . . .
C19 C 0.5746(2) 0.8833(2) 0.35669(13) 0.0853(7) Uani 1 1 d . . . . .
C14 C 0.5964(2) 0.6473(2) 0.32009(11) 0.0795(6) Uani 1 1 d . . . . .
C56 C 0.2383(2) 0.2103(2) 0.31828(12) 0.0824(7) Uani 1 1 d . . . . .
C12 C 0.5250(2) 0.4654(2) 0.28999(11) 0.0787(6) Uani 1 1 d . . . . .
H12 H 0.559340 0.437733 0.316174 0.094 Uiso 1 1 calc R U . . .
C32 C 0.2605(3) 0.6605(2) 0.08508(13) 0.0886(8) Uani 1 1 d . . . . .
H32 H 0.207195 0.685746 0.086143 0.106 Uiso 1 1 calc R U . . .
C13 C 0.5342(2) 0.5619(2) 0.28619(11) 0.0766(6) Uani 1 1 d . . . . .
C27 C 0.5734(3) 0.5581(3) 0.05939(14) 0.0960(8) Uani 1 1 d . . . . .
H27 H 0.591894 0.616465 0.041222 0.115 Uiso 1 1 calc R U . . .
C96 C -0.1067(3) 0.4353(3) 0.03904(17) 0.1086(10) Uani 1 1 d . . . . .
C41 C -0.1126(2) 0.3077(2) 0.27911(13) 0.0844(7) Uani 1 1 d . . . . .
C51 C 0.0418(3) 0.1008(2) 0.20838(16) 0.0957(9) Uani 1 1 d . . . . .
C31 C 0.3396(3) 0.7039(2) 0.05605(13) 0.0989(9) Uani 1 1 d . . . . .
H31 H 0.341460 0.760338 0.037497 0.119 Uiso 1 1 calc R U . . .
C35 C 0.0891(2) 0.5176(2) 0.15236(11) 0.0800(6) Uani 1 1 d . . . . .
H35 H 0.053323 0.557082 0.136989 0.096 Uiso 1 1 calc R U . . .
C87 C 0.5546(3) 0.8065(3) 0.16918(15) 0.1044(10) Uani 1 1 d . . . . .
C59 C 0.3578(2) 0.4500(2) 0.38206(11) 0.0772(6) Uani 1 1 d . . . . .
C58 C 0.3619(2) 0.3566(2) 0.37511(12) 0.0825(7) Uani 1 1 d . . . . .
H58 H 0.411494 0.331414 0.390380 0.099 Uiso 1 1 calc R U . . .
C20 C 0.6190(3) 0.9634(3) 0.39225(15) 0.1017(9) Uani 1 1 d . . . . .
H20 H 0.676039 0.967265 0.416578 0.122 Uiso 1 1 calc R U . . .
C5 C 0.2300(2) 0.2358(2) 0.10656(13) 0.0852(7) Uani 1 1 d . . . . .
C21 C 0.5782(3) 1.0372(3) 0.39124(17) 0.1074(10) Uani 1 1 d . . . . .
H21 H 0.609013 1.093235 0.414060 0.129 Uiso 1 1 calc R U . . .
C1 C 0.1941(2) 0.3476(2) 0.04867(13) 0.0877(7) Uani 1 1 d . . . . .
H1 H 0.204449 0.412334 0.039662 0.105 Uiso 1 1 calc R U . . .
C36 C 0.0578(2) 0.4443(2) 0.18745(11) 0.0776(6) Uani 1 1 d . . . . .
C7 C 0.3114(3) 0.1415(2) 0.17288(15) 0.0952(9) Uani 1 1 d . . . . .
H7 H 0.276646 0.081072 0.154768 0.114 Uiso 1 1 calc R U . . .
C52 C 0.1205(2) 0.1064(2) 0.25299(14) 0.0898(8) Uani 1 1 d . . . . .
C37 C -0.0364(2) 0.4052(2) 0.21131(12) 0.0808(6) Uani 1 1 d . . . . .
C25 C 0.6053(3) 0.4152(3) 0.08809(14) 0.0979(9) Uani 1 1 d . . . . .
H25 H 0.645231 0.374431 0.089559 0.118 Uiso 1 1 calc R U . . .
C60 C 0.4214(2) 0.5366(2) 0.41265(11) 0.0803(6) Uani 1 1 d . . . . .
F16A F 0.5953(7) 0.1760(8) 0.0469(3) 0.254(4) Uani 0.7 1 d D . P B 1
C80 C 0.1912(2) 0.6553(2) 0.27677(12) 0.0849(7) Uani 1 1 d . . . . .
C61 C 0.5167(2) 0.5548(3) 0.44002(13) 0.0936(8) Uani 1 1 d . . . . .
H61 H 0.548698 0.507355 0.439940 0.112 Uiso 1 1 calc R U . . .
C15 C 0.6889(2) 0.6497(3) 0.34661(14) 0.0943(8) Uani 1 1 d . . . . .
H15 H 0.711452 0.595852 0.344330 0.113 Uiso 1 1 calc R U . . .
C8 C 0.3812(3) 0.1496(2) 0.21744(15) 0.1000(9) Uani 1 1 d . . . . .
H8 H 0.395327 0.093753 0.229143 0.120 Uiso 1 1 calc R U . . .
C55 C 0.2703(3) 0.1350(2) 0.33828(15) 0.0966(9) Uani 1 1 d . . . . .
H55 H 0.321870 0.146285 0.367296 0.116 Uiso 1 1 calc R U . . .
C42 C -0.0941(2) 0.2503(2) 0.32566(14) 0.0866(7) Uani 1 1 d . . . . .
C54 C 0.2240(3) 0.0430(3) 0.31424(18) 0.1103(11) Uani 1 1 d . . . . .
H54 H 0.243036 -0.009332 0.327682 0.132 Uiso 1 1 calc R U . . .
C64 C 0.4200(2) 0.6901(2) 0.44064(12) 0.0869(7) Uani 1 1 d . . . . .
C43 C -0.1629(2) 0.2141(3) 0.36266(14) 0.0942(8) Uani 1 1 d . . . . .
H43 H -0.226571 0.222123 0.357634 0.113 Uiso 1 1 calc R U . . .
C2 C 0.1274(3) 0.2739(3) 0.01440(15) 0.1018(9) Uani 1 1 d . . . . .
H2 H 0.093829 0.288379 -0.017555 0.122 Uiso 1 1 calc R U . . .
C38 C -0.1272(3) 0.4194(3) 0.19159(15) 0.0991(9) Uani 1 1 d . . . . .
H38 H -0.130590 0.458309 0.161812 0.119 Uiso 1 1 calc R U . . .
C79 C 0.0961(2) 0.6074(2) 0.29849(14) 0.0924(8) Uani 1 1 d . . . . .
C63 C 0.5160(3) 0.7118(3) 0.46832(13) 0.0997(10) Uani 1 1 d . . . . .
H63 H 0.547503 0.772067 0.487295 0.120 Uiso 1 1 calc R U . . .
C26 C 0.6337(3) 0.5004(3) 0.06185(15) 0.1034(10) Uani 1 1 d . . . . .
H26 H 0.694052 0.519338 0.045649 0.124 Uiso 1 1 calc R U . . .
C69 C 0.1954(3) 0.7551(2) 0.40937(15) 0.0983(9) Uani 1 1 d . . . . .
H69 H 0.130564 0.725119 0.391326 0.118 Uiso 1 1 calc R U . . .
C81 C 0.2236(3) 0.7128(2) 0.23287(13) 0.0909(8) Uani 1 1 d . . . . .
H81 H 0.183537 0.733671 0.206258 0.109 Uiso 1 1 calc R U . . .
C62 C 0.5639(3) 0.6433(3) 0.46736(14) 0.0995(9) Uani 1 1 d . . . . .
H62 H 0.629137 0.657002 0.485433 0.119 Uiso 1 1 calc R U . . .
C82 C 0.3251(2) 0.7322(2) 0.23665(12) 0.0827(7) Uani 1 1 d . . . . .
C53 C 0.1501(3) 0.0273(3) 0.27068(18) 0.1069(10) Uani 1 1 d . . . . .
H53 H 0.120425 -0.034631 0.253313 0.128 Uiso 1 1 calc R U . . .
C4 C 0.1633(3) 0.1597(3) 0.07450(16) 0.1011(9) Uani 1 1 d . . . . .
H4A H 0.153271 0.095355 0.084135 0.121 Uiso 1 1 calc R U . . .
N25 N 0.3691(5) 0.2125(6) 0.0079(3) 0.203(3) Uani 1 1 d . . . . .
C65 C 0.3550(3) 0.7501(2) 0.43882(12) 0.0882(8) Uani 1 1 d . . . . .
C17 C 0.7111(3) 0.8095(3) 0.37960(15) 0.0963(8) Uani 1 1 d . . . . .
H17 H 0.750337 0.866766 0.399566 0.116 Uiso 1 1 calc R U . . .
C3 C 0.1112(3) 0.1794(3) 0.02785(17) 0.1099(11) Uani 1 1 d . . . . .
H3 H 0.065091 0.128442 0.005594 0.132 Uiso 1 1 calc R U . . .
C44 C -0.1381(3) 0.1667(3) 0.40632(16) 0.1012(9) Uani 1 1 d . . . . .
H44 H -0.184324 0.141739 0.431575 0.121 Uiso 1 1 calc R U . . .
C40 C -0.2048(3) 0.3195(3) 0.26080(17) 0.1066(10) Uani 1 1 d . . . . .
H40 H -0.262247 0.289787 0.278352 0.128 Uiso 1 1 calc R U . . .
C74 C 0.0657(3) 0.4727(2) 0.42084(15) 0.0941(9) Uani 1 1 d . . . . .
C70 C 0.2057(3) 0.4715(3) 0.47802(14) 0.0991(9) Uani 1 1 d . . . . .
H70 H 0.275809 0.492838 0.487089 0.119 Uiso 1 1 calc R U . . .
C50 C 0.0028(3) 0.0228(3) 0.1706(2) 0.1164(12) Uani 1 1 d . . . . .
H50 H 0.024670 -0.031576 0.173542 0.140 Uiso 1 1 calc R U . . .
C75 C 0.0329(2) 0.5128(3) 0.37187(16) 0.0968(9) Uani 1 1 d . . . . .
C16 C 0.7464(3) 0.7327(3) 0.37615(16) 0.1036(10) Uani 1 1 d . . . . .
H16 H 0.809799 0.736827 0.393972 0.124 Uiso 1 1 calc R U . . .
C39 C -0.2103(3) 0.3751(3) 0.21688(16) 0.1113(11) Uani 1 1 d . . . . .
H39 H -0.272164 0.382801 0.204057 0.134 Uiso 1 1 calc R U . . .
C84 C 0.3898(3) 0.8668(3) 0.17582(17) 0.1114(11) Uani 1 1 d . . . . .
H84 H 0.332494 0.885380 0.178176 0.134 Uiso 1 1 calc R U . . .
C49 C -0.0683(4) 0.0259(3) 0.1287(2) 0.1279(14) Uani 1 1 d . . . . .
H49 H -0.093086 -0.025384 0.102113 0.153 Uiso 1 1 calc R U . . .
C22 C 0.4942(3) 1.0298(3) 0.35780(19) 0.1158(12) Uani 1 1 d . . . . .
H22A H 0.465358 1.079743 0.356673 0.139 Uiso 1 1 calc R U . . .
C66 C 0.3836(3) 0.8434(3) 0.46317(16) 0.1116(11) Uani 1 1 d . . . . .
H66 H 0.448422 0.871876 0.481569 0.134 Uiso 1 1 calc R U . . .
C95 C -0.0849(4) 0.3459(4) 0.0391(2) 0.1357(15) Uani 1 1 d . . . . .
H95A H -0.068579 0.331981 0.003328 0.203 Uiso 1 1 calc R U . . .
H95B H -0.143267 0.293775 0.047925 0.203 Uiso 1 1 calc R U . . .
H95C H -0.028277 0.351190 0.066126 0.203 Uiso 1 1 calc R U . . .
C47 C -0.0619(3) 0.1773(3) 0.16587(17) 0.1086(10) Uani 1 1 d . . . . .
H47 H -0.086085 0.230308 0.164775 0.130 Uiso 1 1 calc R U . . .
C48 C -0.1029(3) 0.1036(3) 0.1257(2) 0.1229(13) Uani 1 1 d . . . . .
H48 H -0.152001 0.106946 0.097720 0.148 Uiso 1 1 calc R U . . .
C46 C 0.0201(3) 0.1930(3) 0.37432(16) 0.1016(10) Uani 1 1 d . . . . .
H46 H 0.083960 0.185329 0.378735 0.122 Uiso 1 1 calc R U . . .
C85 C 0.4658(5) 0.9178(3) 0.1465(2) 0.1358(17) Uani 1 1 d . . . . .
H85 H 0.461704 0.973166 0.128629 0.163 Uiso 1 1 calc R U . . .
C67 C 0.3152(4) 0.8931(3) 0.45982(18) 0.1218(13) Uani 1 1 d . . . . .
H67 H 0.332930 0.956115 0.475767 0.146 Uiso 1 1 calc R U . . .
C94 C 0.3629(5) 0.1334(6) 0.0138(3) 0.161(2) Uani 1 1 d . . . . .
C73 C 0.0025(3) 0.4106(3) 0.4544(2) 0.1168(14) Uani 1 1 d . . . . .
H73 H -0.067722 0.390912 0.445935 0.140 Uiso 1 1 calc R U . . .
C77 C -0.0780(3) 0.5625(4) 0.3070(2) 0.1292(16) Uani 1 1 d . . . . .
H77 H -0.142839 0.563428 0.294524 0.155 Uiso 1 1 calc R U . . .
C78 C 0.0024(3) 0.6108(3) 0.27903(18) 0.1153(12) Uani 1 1 d . . . . .
H78 H -0.006635 0.644753 0.247822 0.138 Uiso 1 1 calc R U . . .
C68 C 0.2198(4) 0.8490(3) 0.43261(17) 0.1124(11) Uani 1 1 d . . . . .
H68 H 0.172266 0.881859 0.429835 0.135 Uiso 1 1 calc R U . . .
C86 C 0.5484(4) 0.8875(3) 0.1433(2) 0.1314(15) Uani 1 1 d . . . . .
H86 H 0.600538 0.922556 0.123406 0.158 Uiso 1 1 calc R U . . .
C23 C 0.4525(4) 0.9461(3) 0.3254(2) 0.1381(18) Uani 1 1 d . . . . .
H23 H 0.392567 0.939124 0.302856 0.166 Uiso 1 1 calc R U . . .
C72 C 0.0448(4) 0.3786(3) 0.5002(2) 0.1267(15) Uani 1 1 d . . . . .
H72 H 0.003696 0.335476 0.522797 0.152 Uiso 1 1 calc R U . . .
C45 C -0.0449(3) 0.1560(3) 0.41295(17) 0.1054(10) Uani 1 1 d . . . . .
H45 H -0.025544 0.124305 0.442945 0.126 Uiso 1 1 calc R U . . .
C76 C -0.0642(3) 0.5132(4) 0.3528(2) 0.1218(14) Uani 1 1 d . . . . .
H76 H -0.119307 0.479992 0.371281 0.146 Uiso 1 1 calc R U . . .
C71 C 0.1459(4) 0.4099(3) 0.51220(18) 0.1189(13) Uani 1 1 d . . . . .
H71 H 0.175407 0.389789 0.543753 0.143 Uiso 1 1 calc R U . . .
B3 B 0.6547(3) 0.3375(3) 0.40291(15) 0.0905(9) Uani 1 1 d D . . . .
C92A C 0.7771(8) 0.7204(12) 0.2074(6) 0.172(4) Uani 0.3 1 d DG U P C 1
H92A H 0.808077 0.697767 0.237525 0.206 Uiso 0.3 1 calc R U P C 1
C91A C 0.8220(7) 0.7373(13) 0.1594(7) 0.171(5) Uani 0.3 1 d DG U P C 1
H91A H 0.883407 0.726218 0.156920 0.205 Uiso 0.3 1 calc R U P C 1
C90A C 0.7761(9) 0.7707(14) 0.1149(5) 0.160(6) Uani 0.3 1 d DG U P C 1
H90A H 0.806505 0.782202 0.082345 0.192 Uiso 0.3 1 calc R U P C 1
C89A C 0.6853(7) 0.7871(10) 0.1185(3) 0.153(7) Uani 0.3 1 d DG U P C 1
H89A H 0.654271 0.809734 0.088376 0.184 Uiso 0.3 1 calc R U P C 1
C88 C 0.6404(3) 0.7702(3) 0.16655(17) 0.1105(11) Uani 1 1 d DG . . . .
N24A N 0.6862(7) 0.7368(9) 0.2110(3) 0.165(5) Uani 0.3 1 d DG U P C 1
B1 B 0.1976(4) 0.0938(3) 0.47947(19) 0.1047(11) Uani 1 1 d . . . . .
C93 C 0.3562(6) 0.0337(6) 0.0220(4) 0.202(3) Uani 1 1 d . . . . .
H93A H 0.298343 -0.008850 -0.000742 0.303 Uiso 1 1 calc R U . . .
H93B H 0.349020 0.019936 0.060043 0.303 Uiso 1 1 calc R U . . .
H93C H 0.416843 0.023132 0.012338 0.303 Uiso 1 1 calc R U . . .
B4 B 0.6387(5) 0.1690(4) 0.1003(3) 0.1239(15) Uani 1 1 d D . . . .
N28A N 0.0044(10) 0.8034(9) 0.3365(7) 0.254(5) Uani 0.7 1 d D U P D 1
C100 C -0.0250(11) 0.8667(9) 0.3368(8) 0.221(4) Uani 0.7 1 d D U P D 1
C99A C -0.0428(8) 0.9491(8) 0.3607(6) 0.216(4) Uani 0.7 1 d D U P D 1
H99A H -0.080373 0.975642 0.333698 0.325 Uiso 0.7 1 calc R U P D 1
H99B H 0.021049 0.998106 0.373042 0.325 Uiso 0.7 1 calc R U P D 1
H99C H -0.081048 0.929184 0.391426 0.325 Uiso 0.7 1 calc R U P D 1
N27B N 0.7949(13) 0.9869(13) 0.2642(6) 0.264(7) Uani 0.7 1 d D U P E 1
C98B C 0.7373(12) 1.0246(9) 0.2546(6) 0.179(4) Uani 0.7 1 d D U P E 1
C97B C 0.6599(11) 1.0677(10) 0.2448(6) 0.251(7) Uani 0.7 1 d D U P E 1
H97A H 0.632659 1.056652 0.206629 0.376 Uiso 0.7 1 calc R U P E 1
H97B H 0.687660 1.136884 0.253555 0.376 Uiso 0.7 1 calc R U P E 1
H97C H 0.606768 1.038729 0.267386 0.376 Uiso 0.7 1 calc R U P E 1
N27A N 0.922(2) 0.835(2) 0.2760(15) 0.258(12) Uani 0.3 1 d D U P F 2
C98A C 0.877(2) 0.888(2) 0.2787(15) 0.212(11) Uani 0.3 1 d D U P F 2
C97A C 0.855(3) 0.978(3) 0.2870(17) 0.233(15) Uani 0.3 1 d D U P F 2
H97D H 0.820742 0.992107 0.253532 0.350 Uiso 0.3 1 calc R U P F 2
H97E H 0.916944 1.030803 0.296984 0.350 Uiso 0.3 1 calc R U P F 2
H97F H 0.811739 0.970854 0.315940 0.350 Uiso 0.3 1 calc R U P F 2
F13B F 0.6863(12) 0.1338(12) 0.1467(7) 0.206(6) Uani 0.3 1 d D U P B 2
F11B F 0.6527(11) 0.3163(12) 0.3511(4) 0.168(5) Uani 0.4 1 d D U P A 2
F10B F 0.5569(6) 0.2670(7) 0.4085(5) 0.167(3) Uani 0.4 1 d D U P A 2
F12B F 0.6407(11) 0.4159(7) 0.4162(5) 0.179(5) Uani 0.4 1 d D U P A 2
F16B F 0.7043(13) 0.2403(11) 0.0808(7) 0.157(7) Uani 0.3 1 d D U P B 2
F14B F 0.5940(15) 0.1018(13) 0.0667(8) 0.210(6) Uani 0.3 1 d D U P B 2
F5A F 0.1653(6) 0.9008(6) 0.1455(3) 0.191(4) Uani 0.7 1 d . . P G 1
F6A F 0.0320(3) 0.8777(3) 0.08461(15) 0.207(2) Uani 1 1 d D . . . .
F8A F 0.0683(7) 0.7523(7) 0.1176(5) 0.216(4) Uani 0.7 1 d D . P G 1
F7A F 0.1642(7) 0.8347(6) 0.0634(3) 0.218(3) Uani 0.7 1 d D . P G 1
B2A B 0.1028(5) 0.8451(5) 0.1048(3) 0.148(3) Uani 1 1 d . . . . .
C99B C -0.0108(12) 0.7720(14) 0.3877(10) 0.144(5) Uani 0.3 1 d D U P H 2
H99D H -0.059751 0.732956 0.359037 0.216 Uiso 0.3 1 calc R U P H 2
H99E H -0.025773 0.744252 0.422650 0.216 Uiso 0.3 1 calc R U P H 2
H99F H 0.056049 0.773151 0.381025 0.216 Uiso 0.3 1 calc R U P H 2
C1A C -0.0141(19) 0.8488(17) 0.3883(12) 0.175(6) Uani 0.3 1 d D U P H 2
N28B N -0.034(2) 0.884(2) 0.4422(12) 0.280(10) Uani 0.3 1 d D U P H 2
F7B F 0.0658(11) 0.8198(11) 0.1652(6) 0.171(4) Uani 0.3 1 d D U P G 2
F6B F 0.1833(12) 0.9166(14) 0.1110(8) 0.207(8) Uani 0.3 1 d D U P G 2
F8B F 0.0938(15) 0.7622(11) 0.0863(8) 0.169(7) Uani 0.3 1 d D U P G 2
N24B N 0.6376(4) 0.6880(5) 0.1924(3) 0.1320(19) Uani 0.7 1 d D U P C 2
C92B C 0.7125(5) 0.6487(6) 0.1895(3) 0.1352(19) Uani 0.7 1 d D U P C 2
H92B H 0.707169 0.590697 0.207097 0.162 Uiso 0.7 1 calc R U P C 2
C90B C 0.7932(7) 0.7637(9) 0.1342(5) 0.155(3) Uani 0.7 1 d D U P C 2
H90B H 0.845673 0.789402 0.112493 0.186 Uiso 0.7 1 calc R U P C 2
C89B C 0.7207(7) 0.8060(6) 0.1347(4) 0.144(3) Uani 0.7 1 d D U P C 2
H89B H 0.723963 0.859887 0.113460 0.173 Uiso 0.7 1 calc R U P C 2
C91B C 0.7930(5) 0.6874(6) 0.1631(3) 0.132(2) Uani 0.7 1 d D U P C 2
H91B H 0.846626 0.662147 0.165005 0.159 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 80.00(10) . . ?
N8 Fe0A N1 98.45(10) . . ?
N8 Fe0A N3 101.42(9) . . ?
N8 Fe0A N9 79.87(9) . . ?
N7 Fe0A N9 159.86(9) . . ?
N1 Fe0A N7 94.04(10) . . ?
N1 Fe0A N9 88.03(9) . . ?
N2 Fe0A N8 173.75(9) . . ?
N2 Fe0A N7 93.92(9) . . ?
N2 Fe0A N1 80.43(10) . . ?
N2 Fe0A N3 79.72(10) . . ?
N2 Fe0A N9 106.18(9) . . ?
N3 Fe0A N7 88.53(9) . . ?
N3 Fe0A N1 160.12(9) . . ?
N3 Fe0A N9 96.31(9) . . ?
N18 Fe0B N16 159.87(10) . . ?
N17 Fe0B N16 80.38(10) . . ?
N17 Fe0B N18 79.50(11) . . ?
N17 Fe0B N19 97.53(11) . . ?
N17 Fe0B N21 101.58(10) . . ?
N19 Fe0B N16 87.65(9) . . ?
N19 Fe0B N18 94.45(10) . . ?
N21 Fe0B N16 95.94(9) . . ?
N21 Fe0B N18 88.62(10) . . ?
N21 Fe0B N19 160.88(11) . . ?
N20 Fe0B N16 105.29(10) . . ?
N20 Fe0B N18 94.81(11) . . ?
N20 Fe0B N17 174.02(10) . . ?
N20 Fe0B N19 80.99(12) . . ?
N20 Fe0B N21 79.95(11) . . ?
N14 Fe0C N15 77.09(9) . . ?
N14 Fe0C N10 120.84(8) . . ?
N14 Fe0C N12 88.41(9) . . ?
N14 Fe0C N13 72.60(10) . . ?
N15 Fe0C N12 91.15(9) . . ?
N15 Fe0C N13 149.58(9) . . ?
N11 Fe0C N14 151.26(10) . . ?
N11 Fe0C N15 123.76(9) . . ?
N11 Fe0C N10 77.13(9) . . ?
N11 Fe0C N12 72.94(9) . . ?
N11 Fe0C N13 85.63(10) . . ?
N10 Fe0C N15 102.07(9) . . ?
N10 Fe0C N12 149.77(9) . . ?
N10 Fe0C N13 91.35(10) . . ?
N12 Fe0C N13 90.56(11) . . ?
C29 N8 Fe0A 119.89(19) . . ?
C29 N8 C33 120.1(2) . . ?
C33 N8 Fe0A 120.00(18) . . ?
C28 N7 Fe0A 114.30(18) . . ?
C24 N7 Fe0A 127.78(19) . . ?
C24 N7 C28 117.8(2) . . ?
C5 N1 Fe0A 114.8(2) . . ?
C1 N1 Fe0A 126.7(2) . . ?
C1 N1 C5 118.4(3) . . ?
C6 N2 Fe0A 119.1(2) . . ?
C6 N2 C10 120.9(2) . . ?
C10 N2 Fe0A 118.86(18) . . ?
C56 N14 Fe0C 116.60(18) . . ?
C56 N14 C52 121.1(3) . . ?
C52 N14 Fe0C 120.6(2) . . ?
N3 N4 H4 124.2 . . ?
N3 N4 C13 111.6(2) . . ?
C13 N4 H4 124.2 . . ?
N16 N15 Fe0C 140.12(17) . . ?
N16 N15 C57 107.0(2) . . ?
C57 N15 Fe0C 112.41(19) . . ?
N4 N3 Fe0A 139.49(17) . . ?
N4 N3 C11 105.3(2) . . ?
C11 N3 Fe0A 114.93(18) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.4(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.4(2) . . ?
C37 N11 Fe0C 117.07(18) . . ?
C37 N11 C41 120.6(2) . . ?
C14 N5 C18 117.9(2) . . ?
N15 N16 Fe0B 137.93(17) . . ?
N15 N16 C59 108.3(2) . . ?
C59 N16 Fe0B 111.88(18) . . ?
N9 N10 Fe0C 140.10(16) . . ?
N9 N10 C36 106.6(2) . . ?
C36 N10 Fe0C 112.28(17) . . ?
C69 N18 Fe0B 126.9(2) . . ?
C69 N18 C65 118.4(3) . . ?
C65 N18 Fe0B 114.5(2) . . ?
N10 N9 Fe0A 137.96(16) . . ?
N10 N9 C34 107.9(2) . . ?
C34 N9 Fe0A 112.38(17) . . ?
C60 N17 Fe0B 119.4(2) . . ?
C64 N17 Fe0B 119.9(2) . . ?
C64 N17 C60 120.6(3) . . ?
C74 N19 Fe0B 114.1(2) . . ?
C70 N19 Fe0B 127.4(2) . . ?
C70 N19 C74 118.4(3) . . ?
N22 N21 Fe0B 138.59(18) . . ?
N22 N21 C80 106.0(2) . . ?
C80 N21 Fe0B 115.0(2) . . ?
C83 N23 C87 119.0(3) . . ?
C79 N20 Fe0B 119.2(2) . . ?
C75 N20 Fe0B 118.2(2) . . ?
C75 N20 C79 121.6(3) . . ?
C42 N12 Fe0C 115.1(2) . . ?
C46 N12 Fe0C 126.9(2) . . ?
C46 N12 C42 118.0(3) . . ?
C51 N13 Fe0C 114.8(2) . . ?
C47 N13 Fe0C 127.1(2) . . ?
C47 N13 C51 117.7(3) . . ?
N3 C11 C10 113.7(2) . . ?
N3 C11 C12 110.2(2) . . ?
C12 C11 C10 136.0(2) . . ?
N2 C6 C5 111.7(2) . . ?
N2 C6 C7 120.9(3) . . ?
C7 C6 C5 127.2(3) . . ?
N2 C10 C11 111.7(2) . . ?
N2 C10 C9 120.7(3) . . ?
C9 C10 C11 127.4(3) . . ?
N8 C29 C28 112.0(2) . . ?
N8 C29 C30 120.8(3) . . ?
C30 C29 C28 127.1(3) . . ?
C23 N6 C19 117.9(3) . . ?
N5 C18 C19 116.3(3) . . ?
N5 C18 C17 121.7(3) . . ?
C17 C18 C19 122.0(3) . . ?
N7 C28 C29 113.4(2) . . ?
N7 C28 C27 121.8(3) . . ?
C27 C28 C29 124.7(3) . . ?
N9 C34 C33 115.4(2) . . ?
N9 C34 C35 110.7(2) . . ?
C35 C34 C33 133.9(2) . . ?
N7 C24 H24 118.9 . . ?
N7 C24 C25 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
C10 C9 H9 121.2 . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 H9 121.2 . . ?
N23 C83 C82 117.9(3) . . ?
N23 C83 C84 123.2(3) . . ?
C84 C83 C82 118.9(3) . . ?
N8 C33 C34 111.0(2) . . ?
N8 C33 C32 121.4(3) . . ?
C32 C33 C34 127.5(3) . . ?
N15 C57 C56 118.1(3) . . ?
C58 C57 N15 111.1(3) . . ?
C58 C57 C56 130.7(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 116.9(3) . . ?
N6 C19 C20 121.4(3) . . ?
C20 C19 C18 121.6(3) . . ?
N5 C14 C13 117.1(2) . . ?
N5 C14 C15 122.7(3) . . ?
C15 C14 C13 120.3(3) . . ?
N14 C56 C57 114.2(2) . . ?
N14 C56 C55 121.5(3) . . ?
C55 C56 C57 124.3(3) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 C11 105.4(2) . . ?
C13 C12 H12 127.3 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.2(3) . . ?
C31 C32 H32 120.9 . . ?
N4 C13 C14 121.5(2) . . ?
N4 C13 C12 107.4(3) . . ?
C12 C13 C14 131.0(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
N26 C96 C95 177.3(5) . . ?
N11 C41 C42 114.1(2) . . ?
N11 C41 C40 120.1(3) . . ?
C40 C41 C42 125.8(3) . . ?
N13 C51 C52 115.1(3) . . ?
N13 C51 C50 121.2(4) . . ?
C50 C51 C52 123.7(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C34 C35 H35 128.0 . . ?
C36 C35 C34 104.0(2) . . ?
C36 C35 H35 128.0 . . ?
N23 C87 C86 120.6(4) . . ?
N23 C87 C88 116.9(3) . . ?
C86 C87 C88 122.5(4) . . ?
N16 C59 C58 109.6(3) . . ?
N16 C59 C60 116.1(2) . . ?
C58 C59 C60 134.3(3) . . ?
C57 C58 C59 104.0(2) . . ?
C57 C58 H58 128.0 . . ?
C59 C58 H58 128.0 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
N1 C5 C6 113.3(3) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 125.0(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
N10 C36 C37 117.6(2) . . ?
C35 C36 N10 110.8(2) . . ?
C35 C36 C37 131.5(2) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 H7 121.1 . . ?
N14 C52 C51 115.0(3) . . ?
N14 C52 C53 120.4(3) . . ?
C53 C52 C51 124.7(3) . . ?
N11 C37 C36 113.9(2) . . ?
N11 C37 C38 121.4(3) . . ?
C38 C37 C36 124.7(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
N17 C60 C59 110.8(2) . . ?
N17 C60 C61 120.4(3) . . ?
C61 C60 C59 128.8(3) . . ?
N21 C80 C79 113.4(3) . . ?
N21 C80 C81 109.2(3) . . ?
C81 C80 C79 137.3(3) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.1(3) . . ?
C62 C61 H61 120.4 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 H15 120.9 . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C56 C55 H55 121.0 . . ?
C54 C55 C56 118.1(4) . . ?
C54 C55 H55 121.0 . . ?
N12 C42 C41 115.3(3) . . ?
N12 C42 C43 121.4(3) . . ?
C43 C42 C41 123.2(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.7(3) . . ?
C53 C54 H54 119.7 . . ?
N17 C64 C63 121.0(3) . . ?
N17 C64 C65 111.8(3) . . ?
C63 C64 C65 127.2(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.0(3) . . ?
C39 C38 H38 121.0 . . ?
N20 C79 C80 111.3(3) . . ?
N20 C79 C78 121.6(4) . . ?
C78 C79 C80 127.1(4) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 C64 118.6(3) . . ?
C62 C63 H63 120.7 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
N18 C69 H69 119.0 . . ?
N18 C69 C68 122.0(4) . . ?
C68 C69 H69 119.0 . . ?
C80 C81 H81 127.1 . . ?
C82 C81 C80 105.9(3) . . ?
C82 C81 H81 127.1 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.9 . . ?
N22 C82 C83 120.1(3) . . ?
N22 C82 C81 107.5(3) . . ?
C81 C82 C83 132.4(3) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 C52 118.2(3) . . ?
C54 C53 H53 120.9 . . ?
C5 C4 H4A 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C3 C4 H4A 120.5 . . ?
N18 C65 C64 114.0(3) . . ?
N18 C65 C66 122.2(4) . . ?
C66 C65 C64 123.8(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.1(3) . . ?
C45 C44 H44 120.4 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(3) . . ?
C39 C40 H40 120.5 . . ?
N19 C74 C75 113.6(3) . . ?
N19 C74 C73 120.9(4) . . ?
C73 C74 C75 125.5(4) . . ?
N19 C70 H70 118.7 . . ?
N19 C70 C71 122.5(4) . . ?
C71 C70 H70 118.7 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.4(4) . . ?
C49 C50 H50 120.3 . . ?
N20 C75 C74 112.4(3) . . ?
N20 C75 C76 118.6(4) . . ?
C76 C75 C74 128.9(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C83 C84 H84 121.5 . . ?
C85 C84 C83 117.0(4) . . ?
C85 C84 H84 121.5 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 119.9 . . ?
C21 C22 H22A 121.5 . . ?
C21 C22 C23 117.0(4) . . ?
C23 C22 H22A 121.5 . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 119.0(4) . . ?
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 117.6 . . ?
N13 C47 C48 124.8(4) . . ?
C48 C47 H47 117.6 . . ?
C49 C48 C47 116.8(4) . . ?
C49 C48 H48 121.6 . . ?
C47 C48 H48 121.6 . . ?
N12 C46 H46 118.3 . . ?
N12 C46 C45 123.4(3) . . ?
C45 C46 H46 118.3 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 119.9(4) . . ?
C86 C85 H85 120.0 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.2(4) . . ?
C68 C67 H67 120.4 . . ?
N25 C94 C93 179.1(11) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 C74 118.9(4) . . ?
C72 C73 H73 120.5 . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.8(4) . . ?
C79 C78 C77 117.8(4) . . ?
C79 C78 H78 121.1 . . ?
C77 C78 H78 121.1 . . ?
C69 C68 H68 120.4 . . ?
C67 C68 C69 119.1(4) . . ?
C67 C68 H68 120.4 . . ?
C87 C86 C85 120.2(4) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
N6 C23 C22 124.3(4) . . ?
N6 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
C73 C72 H72 120.3 . . ?
C71 C72 C73 119.4(4) . . ?
C71 C72 H72 120.3 . . ?
C44 C45 C46 118.3(3) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.6(4) . . ?
C77 C76 H76 120.2 . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.8(5) . . ?
C72 C71 H71 120.1 . . ?
F9 B3 F12A 107.5(4) . . ?
F9 B3 F10B 105.1(5) . . ?
F11A B3 F9 111.8(5) . . ?
F11A B3 F12A 102.0(5) . . ?
F10A B3 F9 111.0(4) . . ?
F10A B3 F11A 115.2(6) . . ?
F10A B3 F12A 108.6(5) . . ?
F11B B3 F9 113.8(5) . . ?
F11B B3 F10B 94.9(8) . . ?
F12B B3 F9 118.2(6) . . ?
F12B B3 F11B 118.2(8) . . ?
F12B B3 F10B 101.3(8) . . ?
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 . . ?
C91A C90A C89A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C88 C89A C90A 120.0 . . ?
C88 C89A H89A 120.0 . . ?
C89A C88 C87 115.1(5) . . ?
C89A C88 N24A 120.0 . . ?
N24A C88 C87 124.0(5) . . ?
N24B C88 C87 117.7(4) . . ?
N24B C88 C89B 115.4(5) . . ?
C89B C88 C87 126.5(5) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F4 109.4(3) . . ?
F2 B1 F1 109.3(4) . . ?
F4 B1 F1 104.6(4) . . ?
F3 B1 F2 111.5(4) . . ?
F3 B1 F4 113.9(4) . . ?
F3 B1 F1 108.0(4) . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
F15A B4 F13A 111.8(8) . . ?
F15A B4 F14A 119.1(5) . . ?
F15A B4 F16A 102.5(6) . . ?
F15A B4 F13B 90.2(9) . . ?
F13A B4 F14A 112.1(7) . . ?
F13A B4 F16A 104.9(7) . . ?
F14A B4 F16A 104.7(7) . . ?
F16B B4 F15A 122.2(10) . . ?
F16B B4 F13B 109.6(11) . . ?
F14B B4 F15A 107.7(11) . . ?
F14B B4 F13B 110.5(12) . . ?
F14B B4 F16B 114.1(12) . . ?
N28A C100 C99A 155(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 176.0(18) . . ?
C98B C97B H97A 109.5 . . ?
C98B C97B H97B 109.5 . . ?
C98B C97B H97C 109.5 . . ?
H97A C97B H97B 109.5 . . ?
H97A C97B H97C 109.5 . . ?
H97B C97B H97C 109.5 . . ?
N27A C98A C97A 160(4) . . ?
C98A C97A H97D 109.5 . . ?
C98A C97A H97E 109.5 . . ?
C98A C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
F5A B2A F7A 106.6(8) . . ?
F6A B2A F5A 114.7(5) . . ?
F6A B2A F8A 112.9(7) . . ?
F6A B2A F7A 110.9(7) . . ?
F6A B2A F7B 98.6(7) . . ?
F8A B2A F5A 111.9(9) . . ?
F8A B2A F7A 98.5(6) . . ?
F6B B2A F6A 107.0(12) . . ?
F6B B2A F7B 107.5(10) . . ?
F8B B2A F6A 113.5(10) . . ?
F8B B2A F7B 100.5(13) . . ?
F8B B2A F6B 125.9(14) . . ?
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 114(3) . . ?
C88 N24B C92B 120.3(5) . . ?
N24B C92B H92B 117.9 . . ?
C91B C92B N24B 124.1(6) . . ?
C91B C92B H92B 117.9 . . ?
C89B C90B H90B 118.7 . . ?
C91B C90B H90B 118.7 . . ?
C91B C90B C89B 122.6(8) . . ?
C88 C89B H89B 119.6 . . ?
C90B C89B C88 120.9(7) . . ?
C90B C89B H89B 119.6 . . ?
C92B C91B H91B 121.9 . . ?
C90B C91B C92B 116.2(7) . . ?
C90B C91B H91B 121.9 . . ?
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 1.909(2) . ?
Fe0A N7 2.006(2) . ?
Fe0A N1 1.983(3) . ?
Fe0A N2 1.908(2) . ?
Fe0A N3 1.973(2) . ?
Fe0A N9 2.022(2) . ?
Fe0B N16 2.011(2) . ?
Fe0B N18 2.004(2) . ?
Fe0B N17 1.912(2) . ?
Fe0B N19 1.980(3) . ?
Fe0B N21 1.979(2) . ?
Fe0B N20 1.896(2) . ?
Fe0C N14 2.125(2) . ?
Fe0C N15 2.154(2) . ?
Fe0C N11 2.116(2) . ?
Fe0C N10 2.152(2) . ?
Fe0C N12 2.273(3) . ?
Fe0C N13 2.298(3) . ?
F2 B1 1.359(5) . ?
F4 B1 1.367(5) . ?
F9 B3 1.353(4) . ?
F1 B1 1.389(6) . ?
N8 C29 1.342(4) . ?
N8 C33 1.346(3) . ?
F3 B1 1.327(5) . ?
N7 C28 1.371(4) . ?
N7 C24 1.345(4) . ?
F11A B3 1.334(6) . ?
F15A B4 1.292(7) . ?
N1 C5 1.361(4) . ?
N1 C1 1.341(4) . ?
N2 C6 1.342(4) . ?
N2 C10 1.350(4) . ?
N14 C56 1.332(4) . ?
N14 C52 1.344(4) . ?
N4 H4 0.8700 . ?
N4 N3 1.336(3) . ?
N4 C13 1.349(3) . ?
N15 N16 1.339(3) . ?
N15 C57 1.370(3) . ?
F13A B4 1.323(9) . ?
N3 C11 1.365(3) . ?
N22 H22 0.8700 . ?
N22 N21 1.337(3) . ?
N22 C82 1.351(4) . ?
N11 C41 1.346(4) . ?
N11 C37 1.334(4) . ?
N5 C18 1.353(4) . ?
N5 C14 1.345(4) . ?
N16 C59 1.370(3) . ?
F14A B4 1.351(7) . ?
N10 N9 1.353(3) . ?
N10 C36 1.381(3) . ?
N18 C69 1.343(4) . ?
N18 C65 1.359(4) . ?
N9 C34 1.364(3) . ?
F10A B3 1.307(5) . ?
N17 C60 1.354(4) . ?
N17 C64 1.340(4) . ?
N19 C74 1.367(4) . ?
N19 C70 1.327(5) . ?
N21 C80 1.356(4) . ?
F12A B3 1.397(5) . ?
N23 C83 1.330(4) . ?
N23 C87 1.358(5) . ?
N20 C79 1.353(4) . ?
N20 C75 1.352(4) . ?
N12 C42 1.344(4) . ?
N12 C46 1.325(4) . ?
N13 C51 1.350(4) . ?
N13 C47 1.329(5) . ?
N26 C96 1.120(5) . ?
C11 C10 1.439(4) . ?
C11 C12 1.384(4) . ?
C6 C5 1.470(5) . ?
C6 C7 1.392(4) . ?
C10 C9 1.401(4) . ?
C29 C28 1.469(4) . ?
C29 C30 1.388(4) . ?
N6 C19 1.328(4) . ?
N6 C23 1.324(5) . ?
C18 C19 1.497(4) . ?
C18 C17 1.378(5) . ?
C28 C27 1.378(4) . ?
C34 C33 1.450(4) . ?
C34 C35 1.377(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.396(4) . ?
C9 H9 0.9400 . ?
C9 C8 1.374(5) . ?
C83 C82 1.473(5) . ?
C83 C84 1.404(4) . ?
C33 C32 1.392(4) . ?
C57 C56 1.459(4) . ?
C57 C58 1.365(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.375(5) . ?
C19 C20 1.385(5) . ?
C14 C13 1.464(4) . ?
C14 C15 1.391(4) . ?
C56 C55 1.392(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.374(4) . ?
C32 H32 0.9400 . ?
C32 C31 1.373(5) . ?
C27 H27 0.9400 . ?
C27 C26 1.373(5) . ?
C96 C95 1.431(6) . ?
C41 C42 1.481(5) . ?
C41 C40 1.399(4) . ?
C51 C52 1.464(5) . ?
C51 C50 1.389(5) . ?
C31 H31 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.373(4) . ?
C87 C86 1.371(6) . ?
C87 C88 1.477(6) . ?
C59 C58 1.389(4) . ?
C59 C60 1.442(4) . ?
C58 H58 0.9400 . ?
C20 H20 0.9400 . ?
C20 C21 1.373(5) . ?
C5 C4 1.378(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.348(5) . ?
C1 H1 0.9400 . ?
C1 C2 1.386(5) . ?
C36 C37 1.458(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.377(5) . ?
C52 C53 1.406(5) . ?
C37 C38 1.404(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.370(5) . ?
C60 C61 1.386(4) . ?
F16A B4 1.415(8) . ?
C80 C79 1.460(5) . ?
C80 C81 1.400(5) . ?
C61 H61 0.9400 . ?
C61 C62 1.377(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.370(5) . ?
C8 H8 0.9400 . ?
C55 H55 0.9400 . ?
C55 C54 1.383(5) . ?
C42 C43 1.386(4) . ?
C54 H54 0.9400 . ?
C54 C53 1.382(6) . ?
C64 C63 1.392(5) . ?
C64 C65 1.454(5) . ?
C43 H43 0.9400 . ?
C43 C44 1.362(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.371(6) . ?
C38 H38 0.9400 . ?
C38 C39 1.363(5) . ?
C79 C78 1.377(5) . ?
C63 H63 0.9400 . ?
C63 C62 1.375(6) . ?
C26 H26 0.9400 . ?
C69 H69 0.9400 . ?
C69 C68 1.399(5) . ?
C81 H81 0.9400 . ?
C81 C82 1.362(5) . ?
C62 H62 0.9400 . ?
C53 H53 0.9400 . ?
C4 H4A 0.9400 . ?
C4 C3 1.385(6) . ?
N25 C94 1.140(9) . ?
C65 C66 1.396(5) . ?
C17 H17 0.9400 . ?
C17 C16 1.368(5) . ?
C3 H3 0.9400 . ?
C44 H44 0.9400 . ?
C44 C45 1.369(5) . ?
C40 H40 0.9400 . ?
C40 C39 1.372(5) . ?
C74 C75 1.447(6) . ?
C74 C73 1.398(5) . ?
C70 H70 0.9400 . ?
C70 C71 1.381(5) . ?
C50 H50 0.9400 . ?
C50 C49 1.377(6) . ?
C75 C76 1.406(5) . ?
C16 H16 0.9400 . ?
C39 H39 0.9400 . ?
C84 H84 0.9400 . ?
C84 C85 1.374(7) . ?
C49 H49 0.9400 . ?
C49 C48 1.370(6) . ?
C22 H22A 0.9400 . ?
C22 C23 1.375(6) . ?
C66 H66 0.9400 . ?
C66 C67 1.378(6) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C47 H47 0.9400 . ?
C47 C48 1.388(6) . ?
C48 H48 0.9400 . ?
C46 H46 0.9400 . ?
C46 C45 1.384(5) . ?
C85 H85 0.9400 . ?
C85 C86 1.382(7) . ?
C67 H67 0.9400 . ?
C67 C68 1.388(6) . ?
C94 C93 1.443(10) . ?
C73 H73 0.9400 . ?
C73 C72 1.380(7) . ?
C77 H77 0.9400 . ?
C77 C78 1.386(7) . ?
C77 C76 1.379(7) . ?
C78 H78 0.9400 . ?
C68 H68 0.9400 . ?
C86 H86 0.9400 . ?
C23 H23 0.9400 . ?
C72 H72 0.9400 . ?
C72 C71 1.352(7) . ?
C45 H45 0.9400 . ?
C76 H76 0.9400 . ?
C71 H71 0.9400 . ?
B3 F11B 1.306(9) . ?
B3 F10B 1.453(8) . ?
B3 F12B 1.265(8) . ?
C92A H92A 0.9400 . ?
C92A C91A 1.3900 . ?
C92A N24A 1.3900 . ?
C91A H91A 0.9400 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9400 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9400 . ?
C89A C88 1.3900 . ?
C88 N24A 1.3900 . ?
C88 N24B 1.355(6) . ?
C88 C89B 1.412(8) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 H93C 0.9700 . ?
B4 F13B 1.449(12) . ?
B4 F16B 1.286(12) . ?
B4 F14B 1.233(15) . ?
N28A C100 1.127(7) . ?
C100 C99A 1.435(8) . ?
C99A H99A 0.9700 . ?
C99A H99B 0.9700 . ?
C99A H99C 0.9700 . ?
N27B C98B 1.128(8) . ?
C98B C97B 1.429(8) . ?
C97B H97A 0.9700 . ?
C97B H97B 0.9700 . ?
C97B H97C 0.9700 . ?
N27A C98A 1.144(9) . ?
C98A C97A 1.463(10) . ?
C97A H97D 0.9700 . ?
C97A H97E 0.9700 . ?
C97A H97F 0.9700 . ?
F5A B2A 1.336(8) . ?
F6A B2A 1.297(6) . ?
F8A B2A 1.335(11) . ?
F7A B2A 1.442(10) . ?
B2A F7B 1.637(16) . ?
B2A F6B 1.266(16) . ?
B2A F8B 1.247(13) . ?
C99B H99D 0.9700 . ?
C99B H99E 0.9700 . ?
C99B H99F 0.9700 . ?
C99B C1A 1.135(18) . ?
C1A N28B 1.50(2) . ?
N24B C92B 1.363(8) . ?
C92B H92B 0.9400 . ?
C92B C91B 1.335(9) . ?
C90B H90B 0.9400 . ?
C90B C89B 1.355(10) . ?
C90B C91B 1.328(11) . ?
C89B H89B 0.9400 . ?
C91B H91B 0.9400 . ?
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 1.4(3) . . . . ?
Fe0A N8 C29 C30 178.4(2) . . . . ?
Fe0A N8 C33 C34 0.2(3) . . . . ?
Fe0A N8 C33 C32 -178.9(2) . . . . ?
Fe0A N7 C28 C29 -6.5(3) . . . . ?
Fe0A N7 C28 C27 174.0(2) . . . . ?
Fe0A N7 C24 C25 -174.0(2) . . . . ?
Fe0A N1 C5 C6 -7.0(3) . . . . ?
Fe0A N1 C5 C4 174.5(2) . . . . ?
Fe0A N1 C1 C2 -175.2(2) . . . . ?
Fe0A N2 C6 C5 -8.2(3) . . . . ?
Fe0A N2 C6 C7 168.4(2) . . . . ?
Fe0A N2 C10 C11 9.1(3) . . . . ?
Fe0A N2 C10 C9 -167.1(2) . . . . ?
Fe0A N3 C11 C10 -5.9(3) . . . . ?
Fe0A N3 C11 C12 173.34(17) . . . . ?
Fe0A N9 C34 C33 -12.7(3) . . . . ?
Fe0A N9 C34 C35 165.78(19) . . . . ?
Fe0B N16 C59 C58 165.82(17) . . . . ?
Fe0B N16 C59 C60 -13.2(3) . . . . ?
Fe0B N18 C69 C68 -174.3(3) . . . . ?
Fe0B N18 C65 C64 -6.0(3) . . . . ?
Fe0B N18 C65 C66 175.4(3) . . . . ?
Fe0B N17 C60 C59 0.2(3) . . . . ?
Fe0B N17 C60 C61 -179.1(2) . . . . ?
Fe0B N17 C64 C63 179.7(2) . . . . ?
Fe0B N17 C64 C65 1.7(3) . . . . ?
Fe0B N19 C74 C75 -7.1(3) . . . . ?
Fe0B N19 C74 C73 173.4(2) . . . . ?
Fe0B N19 C70 C71 -172.4(3) . . . . ?
Fe0B N21 C80 C79 -6.7(3) . . . . ?
Fe0B N21 C80 C81 172.78(19) . . . . ?
Fe0B N20 C79 C80 9.0(3) . . . . ?
Fe0B N20 C79 C78 -168.6(3) . . . . ?
Fe0B N20 C75 C74 -7.1(3) . . . . ?
Fe0B N20 C75 C76 169.8(2) . . . . ?
Fe0C N14 C56 C57 -13.8(3) . . . . ?
Fe0C N14 C56 C55 163.5(2) . . . . ?
Fe0C N14 C52 C51 16.1(4) . . . . ?
Fe0C N14 C52 C53 -163.8(2) . . . . ?
Fe0C N15 N16 Fe0B 27.8(4) . . . . ?
Fe0C N15 N16 C59 -170.13(19) . . . . ?
Fe0C N15 C57 C56 -6.7(3) . . . . ?
Fe0C N15 C57 C58 173.32(17) . . . . ?
Fe0C N11 C41 C42 16.5(3) . . . . ?
Fe0C N11 C41 C40 -163.6(3) . . . . ?
Fe0C N11 C37 C36 -13.9(3) . . . . ?
Fe0C N11 C37 C38 164.4(3) . . . . ?
Fe0C N10 N9 Fe0A 32.3(4) . . . . ?
Fe0C N10 N9 C34 -165.0(2) . . . . ?
Fe0C N10 C36 C35 169.89(19) . . . . ?
Fe0C N10 C36 C37 -10.3(3) . . . . ?
Fe0C N12 C42 C41 -2.3(4) . . . . ?
Fe0C N12 C42 C43 -179.5(2) . . . . ?
Fe0C N12 C46 C45 178.6(3) . . . . ?
Fe0C N13 C51 C52 6.4(4) . . . . ?
Fe0C N13 C51 C50 -173.1(3) . . . . ?
Fe0C N13 C47 C48 170.3(3) . . . . ?
N8 C29 C28 N7 3.4(3) . . . . ?
N8 C29 C28 C27 -177.0(3) . . . . ?
N8 C29 C30 C31 0.6(5) . . . . ?
N8 C33 C32 C31 0.4(5) . . . . ?
N7 C28 C27 C26 1.1(5) . . . . ?
N7 C24 C25 C26 0.1(5) . . . . ?
N1 C5 C4 C3 1.4(5) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
N2 C6 C5 N1 9.6(3) . . . . ?
N2 C6 C5 C4 -172.0(3) . . . . ?
N2 C6 C7 C8 -1.9(5) . . . . ?
N2 C10 C9 C8 -0.8(4) . . . . ?
N14 C56 C55 C54 0.4(5) . . . . ?
N14 C52 C53 C54 1.4(5) . . . . ?
N4 N3 C11 C10 179.2(2) . . . . ?
N4 N3 C11 C12 -1.6(3) . . . . ?
N15 N16 C59 C58 -1.3(3) . . . . ?
N15 N16 C59 C60 179.7(2) . . . . ?
N15 C57 C56 N14 13.7(3) . . . . ?
N15 C57 C56 C55 -163.4(3) . . . . ?
N15 C57 C58 C59 -0.1(3) . . . . ?
N3 N4 C13 C14 179.5(2) . . . . ?
N3 N4 C13 C12 -0.2(3) . . . . ?
N3 C11 C10 N2 -1.7(3) . . . . ?
N3 C11 C10 C9 174.1(3) . . . . ?
N3 C11 C12 C13 1.5(3) . . . . ?
N22 N21 C80 C79 179.0(2) . . . . ?
N22 N21 C80 C81 -1.6(3) . . . . ?
N11 C41 C42 N12 -8.4(4) . . . . ?
N11 C41 C42 C43 168.7(3) . . . . ?
N11 C41 C40 C39 0.2(6) . . . . ?
N11 C37 C38 C39 -0.6(5) . . . . ?
N5 C18 C19 N6 -10.2(4) . . . . ?
N5 C18 C19 C20 169.6(3) . . . . ?
N5 C18 C17 C16 -0.5(5) . . . . ?
N5 C14 C13 N4 31.1(4) . . . . ?
N5 C14 C13 C12 -149.3(3) . . . . ?
N5 C14 C15 C16 -2.9(5) . . . . ?
N16 Fe0B N20 C79 -103.5(2) . . . . ?
N16 Fe0B N20 C75 87.7(2) . . . . ?
N16 N15 C57 C56 179.3(2) . . . . ?
N16 N15 C57 C58 -0.7(3) . . . . ?
N16 C59 C58 C57 0.9(3) . . . . ?
N16 C59 C60 N17 8.9(3) . . . . ?
N16 C59 C60 C61 -171.9(3) . . . . ?
N10 N9 C34 C33 179.7(2) . . . . ?
N10 N9 C34 C35 -1.8(3) . . . . ?
N10 C36 C37 N11 16.2(4) . . . . ?
N10 C36 C37 C38 -162.0(3) . . . . ?
N18 Fe0B N20 C79 77.7(2) . . . . ?
N18 Fe0B N20 C75 -91.1(2) . . . . ?
N18 C69 C68 C67 -0.7(6) . . . . ?
N18 C65 C66 C67 -0.2(5) . . . . ?
N9 N10 C36 C35 -0.8(3) . . . . ?
N9 N10 C36 C37 178.9(2) . . . . ?
N9 C34 C33 N8 8.5(3) . . . . ?
N9 C34 C33 C32 -172.4(3) . . . . ?
N9 C34 C35 C36 1.2(3) . . . . ?
N17 C60 C61 C62 -0.2(4) . . . . ?
N17 C64 C63 C62 -0.9(5) . . . . ?
N17 C64 C65 N18 3.0(4) . . . . ?
N17 C64 C65 C66 -178.4(3) . . . . ?
N19 Fe0B N20 C79 171.5(2) . . . . ?
N19 Fe0B N20 C75 2.6(2) . . . . ?
N19 C74 C75 N20 9.1(4) . . . . ?
N19 C74 C75 C76 -167.4(3) . . . . ?
N19 C74 C73 C72 0.0(5) . . . . ?
N19 C70 C71 C72 -0.3(6) . . . . ?
N21 Fe0B N20 C79 -10.0(2) . . . . ?
N21 Fe0B N20 C75 -178.9(2) . . . . ?
N21 N22 C82 C83 -178.9(2) . . . . ?
N21 N22 C82 C81 -0.3(3) . . . . ?
N21 C80 C79 N20 -1.1(4) . . . . ?
N21 C80 C79 C78 176.4(3) . . . . ?
N21 C80 C81 C82 1.5(3) . . . . ?
N23 C83 C82 N22 31.4(4) . . . . ?
N23 C83 C82 C81 -146.8(3) . . . . ?
N23 C83 C84 C85 -2.4(6) . . . . ?
N23 C87 C86 C85 0.0(7) . . . . ?
N23 C87 C88 C89A 147.9(6) . . . . ?
N23 C87 C88 N24A -43.1(7) . . . . ?
N23 C87 C88 N24B 0.9(6) . . . . ?
N23 C87 C88 C89B 173.3(6) . . . . ?
N20 C79 C78 C77 -0.6(5) . . . . ?
N20 C75 C76 C77 -1.5(5) . . . . ?
N12 C42 C43 C44 0.9(5) . . . . ?
N12 C46 C45 C44 0.4(6) . . . . ?
N13 C51 C52 N14 -14.3(4) . . . . ?
N13 C51 C52 C53 165.6(3) . . . . ?
N13 C51 C50 C49 2.1(6) . . . . ?
N13 C47 C48 C49 1.5(7) . . . . ?
C11 C10 C9 C8 -176.3(3) . . . . ?
C11 C12 C13 N4 -0.8(3) . . . . ?
C11 C12 C13 C14 179.5(3) . . . . ?
C6 N2 C10 C11 176.7(2) . . . . ?
C6 N2 C10 C9 0.6(4) . . . . ?
C6 C5 C4 C3 -176.9(3) . . . . ?
C6 C7 C8 C9 1.7(5) . . . . ?
C10 N2 C6 C5 -175.8(2) . . . . ?
C10 N2 C6 C7 0.8(4) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C10 C9 C8 C7 -0.3(5) . . . . ?
C29 N8 C33 C34 177.7(2) . . . . ?
C29 N8 C33 C32 -1.4(4) . . . . ?
C29 C28 C27 C26 -178.4(3) . . . . ?
C29 C30 C31 C32 -1.7(5) . . . . ?
N6 C19 C20 C21 -3.2(6) . . . . ?
C18 N5 C14 C13 -177.5(2) . . . . ?
C18 N5 C14 C15 2.9(4) . . . . ?
C18 C19 C20 C21 177.1(3) . . . . ?
C18 C17 C16 C15 0.5(6) . . . . ?
C28 N7 C24 C25 1.5(4) . . . . ?
C28 C29 C30 C31 177.2(3) . . . . ?
C28 C27 C26 C25 0.5(6) . . . . ?
C34 C33 C32 C31 -178.6(3) . . . . ?
C34 C35 C36 N10 -0.2(3) . . . . ?
C34 C35 C36 C37 -180.0(3) . . . . ?
C24 N7 C28 C29 177.5(2) . . . . ?
C24 N7 C28 C27 -2.1(4) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C83 N23 C87 C86 -1.4(6) . . . . ?
C83 N23 C87 C88 179.4(3) . . . . ?
C83 C84 C85 C86 0.9(7) . . . . ?
C33 N8 C29 C28 -176.1(2) . . . . ?
C33 N8 C29 C30 0.9(4) . . . . ?
C33 C34 C35 C36 179.3(3) . . . . ?
C33 C32 C31 C30 1.2(5) . . . . ?
C57 N15 N16 Fe0B -160.8(2) . . . . ?
C57 N15 N16 C59 1.2(3) . . . . ?
C57 C56 C55 C54 177.3(3) . . . . ?
C30 C29 C28 N7 -173.3(3) . . . . ?
C30 C29 C28 C27 6.2(5) . . . . ?
C19 N6 C23 C22 1.7(8) . . . . ?
C19 C18 C17 C16 179.0(3) . . . . ?
C19 C20 C21 C22 2.6(6) . . . . ?
C14 N5 C18 C19 179.3(2) . . . . ?
C14 N5 C18 C17 -1.2(4) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C56 N14 C52 C51 -179.5(3) . . . . ?
C56 N14 C52 C53 0.6(4) . . . . ?
C56 C57 C58 C59 180.0(3) . . . . ?
C56 C55 C54 C53 1.7(5) . . . . ?
C12 C11 C10 N2 179.4(3) . . . . ?
C12 C11 C10 C9 -4.8(5) . . . . ?
C13 N4 N3 Fe0A -171.8(2) . . . . ?
C13 N4 N3 C11 1.1(3) . . . . ?
C13 C14 C15 C16 177.5(3) . . . . ?
C41 N11 C37 C36 -178.2(3) . . . . ?
C41 N11 C37 C38 0.0(4) . . . . ?
C41 C42 C43 C44 -176.1(3) . . . . ?
C41 C40 C39 C38 -0.7(7) . . . . ?
C51 N13 C47 C48 -1.9(6) . . . . ?
C51 C52 C53 C54 -178.5(3) . . . . ?
C51 C50 C49 C48 -2.5(8) . . . . ?
C35 C34 C33 N8 -169.5(3) . . . . ?
C35 C34 C33 C32 9.5(5) . . . . ?
C35 C36 C37 N11 -164.1(3) . . . . ?
C35 C36 C37 C38 17.7(5) . . . . ?
C87 N23 C83 C82 -176.1(3) . . . . ?
C87 N23 C83 C84 2.7(5) . . . . ?
C87 C88 N24A C92A -168.4(6) . . . . ?
C87 C88 N24B C92B 177.2(6) . . . . ?
C87 C88 C89B C90B -177.4(8) . . . . ?
C59 C60 C61 C62 -179.4(3) . . . . ?
C58 C57 C56 N14 -166.4(3) . . . . ?
C58 C57 C56 C55 16.5(5) . . . . ?
C58 C59 C60 N17 -169.8(3) . . . . ?
C58 C59 C60 C61 9.4(5) . . . . ?
C20 C21 C22 C23 0.0(7) . . . . ?
C5 N1 C1 C2 0.8(4) . . . . ?
C5 C6 C7 C8 174.1(3) . . . . ?
C5 C4 C3 C2 0.4(6) . . . . ?
C21 C22 C23 N6 -2.3(9) . . . . ?
C1 N1 C5 C6 176.5(2) . . . . ?
C1 N1 C5 C4 -2.0(4) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C36 N10 N9 Fe0A -161.1(2) . . . . ?
C36 N10 N9 C34 1.6(3) . . . . ?
C36 C37 C38 C39 177.5(3) . . . . ?
C7 C6 C5 N1 -166.7(3) . . . . ?
C7 C6 C5 C4 11.7(5) . . . . ?
C52 N14 C56 C57 -178.8(2) . . . . ?
C52 N14 C56 C55 -1.5(4) . . . . ?
C52 C51 C50 C49 -177.4(4) . . . . ?
C37 N11 C41 C42 -179.7(3) . . . . ?
C37 N11 C41 C40 0.2(5) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C60 N17 C64 C63 2.1(4) . . . . ?
C60 N17 C64 C65 -175.9(2) . . . . ?
C60 C59 C58 C57 179.6(3) . . . . ?
C60 C61 C62 C63 1.3(5) . . . . ?
C80 C79 C78 C77 -177.8(3) . . . . ?
C80 C81 C82 N22 -0.7(3) . . . . ?
C80 C81 C82 C83 177.7(3) . . . . ?
C15 C14 C13 N4 -149.3(3) . . . . ?
C15 C14 C13 C12 30.4(5) . . . . ?
C55 C54 C53 C52 -2.6(6) . . . . ?
C42 N12 C46 C45 0.6(6) . . . . ?
C42 C41 C40 C39 -179.9(4) . . . . ?
C42 C43 C44 C45 0.2(6) . . . . ?
C64 N17 C60 C59 177.8(2) . . . . ?
C64 N17 C60 C61 -1.5(4) . . . . ?
C64 C63 C62 C61 -0.8(5) . . . . ?
C64 C65 C66 C67 -178.8(3) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C79 N20 C75 C74 -175.7(3) . . . . ?
C79 N20 C75 C76 1.2(4) . . . . ?
C79 C80 C81 C82 -179.3(3) . . . . ?
C63 C64 C65 N18 -174.9(3) . . . . ?
C63 C64 C65 C66 3.7(5) . . . . ?
C69 N18 C65 C64 178.3(3) . . . . ?
C69 N18 C65 C66 -0.3(5) . . . . ?
C81 C80 C79 N20 179.7(3) . . . . ?
C81 C80 C79 C78 -2.8(6) . . . . ?
C82 N22 N21 Fe0B -171.1(2) . . . . ?
C82 N22 N21 C80 1.2(3) . . . . ?
C82 C83 C84 C85 176.4(4) . . . . ?
C65 N18 C69 C68 0.8(5) . . . . ?
C65 C64 C63 C62 176.8(3) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C17 C18 C19 N6 170.3(4) . . . . ?
C17 C18 C19 C20 -10.0(5) . . . . ?
C40 C41 C42 N12 171.6(3) . . . . ?
C40 C41 C42 C43 -11.2(5) . . . . ?
C74 N19 C70 C71 1.9(5) . . . . ?
C74 C75 C76 C77 174.8(4) . . . . ?
C74 C73 C72 C71 1.6(6) . . . . ?
C70 N19 C74 C75 177.8(3) . . . . ?
C70 N19 C74 C73 -1.7(4) . . . . ?
C50 C51 C52 N14 165.2(3) . . . . ?
C50 C51 C52 C53 -14.9(6) . . . . ?
C50 C49 C48 C47 0.8(8) . . . . ?
C75 N20 C79 C80 177.5(2) . . . . ?
C75 N20 C79 C78 -0.2(5) . . . . ?
C75 C74 C73 C72 -179.5(3) . . . . ?
C84 C83 C82 N22 -147.5(3) . . . . ?
C84 C83 C82 C81 34.3(5) . . . . ?
C84 C85 C86 C87 0.3(8) . . . . ?
C66 C67 C68 C69 0.1(6) . . . . ?
C47 N13 C51 C52 179.6(3) . . . . ?
C47 N13 C51 C50 0.1(5) . . . . ?
C46 N12 C42 C41 175.9(3) . . . . ?
C46 N12 C42 C43 -1.3(5) . . . . ?
C73 C74 C75 N20 -171.4(3) . . . . ?
C73 C74 C75 C76 12.1(5) . . . . ?
C73 C72 C71 C70 -1.5(6) . . . . ?
C78 C77 C76 C75 0.8(6) . . . . ?
C86 C87 C88 C89A -31.3(8) . . . . ?
C86 C87 C88 N24A 137.7(7) . . . . ?
C86 C87 C88 N24B -178.3(6) . . . . ?
C86 C87 C88 C89B -5.9(8) . . . . ?
C23 N6 C19 C18 -179.2(4) . . . . ?
C23 N6 C19 C20 1.1(7) . . . . ?
C76 C77 C78 C79 0.2(6) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 169.4(5) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 179.1(4) . . . . ?
C88 N24B C92B C91B 1.7(13) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -4.9(12) . . . . ?
N24B C92B C91B C90B -6.6(15) . . . . ?
C89B C88 N24B C92B 4.0(11) . . . . ?
C89B C90B C91B C92B 5.6(17) . . . . ?
C91B C90B C89B C88 0.0(17) . . . . ?
