#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713869.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_7713869
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                90.91(3)
_cell_angle_beta                 95.93(3)
_cell_angle_gamma                108.43(3)
_cell_formula_units_Z            2
_cell_length_a                   14.080(3)
_cell_length_b                   14.550(3)
_cell_length_c                   24.560(5)
_cell_measurement_reflns_used    9494
_cell_measurement_temperature    190
_cell_measurement_theta_max      22.663
_cell_measurement_theta_min      1.338
_cell_volume                     4741.6(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      190
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.903
_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  0.0141
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.903
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63621
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.663
_diffrn_reflns_theta_min         1.338
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.529
_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         1.673
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0054(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   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         17213
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0573
_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)+(0.1187P)²+1.2435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15695
_reflns_number_total             17213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_190k
_cod_original_cell_volume        4741.6(18)
_cod_database_code               7713869
_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
N27B \\sim C98B \\sim C97B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
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
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
 N27B, C98B, C97B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N27A, C98A, C97A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F11A(0.8) F13A(0.7) F14A(0.7) F10A(0.8) F12A(0.8) F16A(0.7)
 C92A(0.25) H92A(0.25) C91A(0.25) H91A(0.25) C90A(0.25) H90A(0.25) C89A(0.25)
 H89A(0.25) N24A(0.25) N28A(0.78) C100(0.78) C99A(0.78) H99A(0.78) H99B(0.78)
 H99C(0.78) 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(0.2) F10B(0.2) F12B(0.2) F16B(0.3) F14B(0.3) F5A(0.7) F8A(0.7) F7A(0.7)
 C99B(0.22) H99D(0.22) H99E(0.22) H99F(0.22) C1A(0.22) N28B(0.22) F7B(0.3)
 F6B(0.3) F8B(0.3) N24B(0.75) C92B(0.75) H92B(0.75) C90B(0.75) H90B(0.75)
 C89B(0.75) H89B(0.75) C91B(0.75) H91B(0.75)
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 0.33404(3) 0.42537(2) 0.14962(2) 0.05707(12) Uani 1 1 d . . . . .
Fe0B Fe 0.24314(3) 0.57787(3) 0.37550(2) 0.06262(12) Uani 1 1 d . . . . .
Fe0C Fe 0.09691(3) 0.30500(3) 0.26634(2) 0.06139(12) Uani 1 1 d . . . . .
F2 F 0.13956(18) 0.05152(17) 0.43159(9) 0.1028(6) Uani 1 1 d . . . . .
F4 F 0.17520(19) 0.02681(17) 0.52009(10) 0.1111(7) Uani 1 1 d . . . . .
F9 F 0.7207(2) 0.3061(2) 0.43748(9) 0.1201(8) Uani 1 1 d D . . . .
F1 F 0.2975(2) 0.1136(2) 0.47483(12) 0.1276(8) Uani 1 1 d . . . . .
N8 N 0.33711(16) 0.53969(15) 0.11197(8) 0.0605(5) Uani 1 1 d . . . . .
F3 F 0.1785(3) 0.1762(2) 0.49358(14) 0.1584(13) Uani 1 1 d . . . . .
N7 N 0.45726(16) 0.44342(15) 0.11145(9) 0.0618(5) Uani 1 1 d . . . . .
F11A F 0.6138(4) 0.2739(3) 0.3601(2) 0.1358(18) Uani 0.8 1 d D . P A 1
F15A F 0.5721(3) 0.1790(3) 0.12985(18) 0.1792(16) Uani 1 1 d . . . . .
N1 N 0.24434(17) 0.32805(16) 0.09378(9) 0.0643(5) Uani 1 1 d . . . . .
N2 N 0.34125(16) 0.30951(15) 0.18249(9) 0.0607(5) Uani 1 1 d . . . . .
N14 N 0.16439(17) 0.19429(16) 0.27750(10) 0.0668(5) Uani 1 1 d . . . . .
N4 N 0.47242(16) 0.56757(15) 0.24252(8) 0.0617(5) Uani 1 1 d . . . . .
H4 H 0.464906 0.622442 0.231643 0.074 Uiso 1 1 calc R U . . .
N15 N 0.22194(16) 0.37004(15) 0.32746(9) 0.0609(5) Uani 1 1 d . . . . .
F13A F 0.7255(6) 0.2403(6) 0.1067(4) 0.164(3) Uani 0.7 1 d D . P B 1
N3 N 0.42359(16) 0.48092(15) 0.21752(8) 0.0598(4) Uani 1 1 d . . . . .
N22 N 0.35265(17) 0.68876(16) 0.28103(9) 0.0641(5) Uani 1 1 d . . . . .
H22 H 0.414714 0.690742 0.292242 0.077 Uiso 1 1 calc R U . . .
N11 N -0.03191(16) 0.35080(16) 0.25383(9) 0.0654(5) Uani 1 1 d . . . . .
N5 N 0.56079(17) 0.72038(16) 0.32465(9) 0.0645(5) Uani 1 1 d . . . . .
N16 N 0.27218(16) 0.45701(16) 0.35358(9) 0.0609(5) Uani 1 1 d . . . . .
F14A F 0.6535(4) 0.0795(3) 0.0994(3) 0.1328(15) Uani 0.7 1 d D . P B 1
N10 N 0.13083(16) 0.40185(15) 0.20058(8) 0.0604(5) Uani 1 1 d . . . . .
N18 N 0.2615(2) 0.70794(17) 0.41172(10) 0.0730(6) Uani 1 1 d . . . . .
N9 N 0.20971(16) 0.44827(15) 0.17312(8) 0.0595(4) Uani 1 1 d . . . . .
F10A F 0.5930(4) 0.3635(5) 0.43174(17) 0.166(2) Uani 0.8 1 d D . P A 1
N17 N 0.37513(17) 0.60543(17) 0.41292(9) 0.0674(5) Uani 1 1 d . . . . .
N19 N 0.16726(19) 0.50315(17) 0.43260(10) 0.0737(6) Uani 1 1 d . . . . .
N21 N 0.27232(17) 0.64315(16) 0.30624(9) 0.0644(5) Uani 1 1 d . . . . .
F12A F 0.7111(3) 0.4187(3) 0.3794(2) 0.1462(14) Uani 0.8 1 d D . P A 1
N23 N 0.4816(2) 0.75285(17) 0.19778(10) 0.0733(6) Uani 1 1 d . . . . .
N20 N 0.11028(18) 0.56068(18) 0.34289(10) 0.0730(6) Uani 1 1 d . . . . .
N12 N -0.00325(18) 0.23894(18) 0.33167(11) 0.0735(6) Uani 1 1 d . . . . .
N13 N 0.00811(19) 0.17760(18) 0.20557(11) 0.0759(6) Uani 1 1 d . . . . .
N26 N -0.1216(3) 0.5070(3) 0.04061(15) 0.1054(10) Uani 1 1 d . . . . .
C11 C 0.4549(2) 0.41619(19) 0.24764(10) 0.0619(5) Uani 1 1 d . . . . .
C6 C 0.2929(2) 0.2238(2) 0.15548(12) 0.0686(6) Uani 1 1 d . . . . .
C10 C 0.4087(2) 0.31645(19) 0.22705(11) 0.0635(6) Uani 1 1 d . . . . .
C29 C 0.4148(2) 0.5821(2) 0.08287(11) 0.0660(6) Uani 1 1 d . . . . .
N6 N 0.4918(2) 0.8743(2) 0.32317(14) 0.0967(9) Uani 1 1 d . . . . .
C18 C 0.6186(2) 0.8013(2) 0.35391(12) 0.0691(6) Uani 1 1 d . . . . .
C28 C 0.4862(2) 0.5271(2) 0.08411(11) 0.0653(6) Uani 1 1 d . . . . .
C34 C 0.1843(2) 0.51848(19) 0.14465(10) 0.0622(5) Uani 1 1 d . . . . .
C24 C 0.5167(2) 0.3866(2) 0.11283(11) 0.0685(6) Uani 1 1 d . . . . .
H24 H 0.497021 0.327444 0.130986 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4306(2) 0.2350(2) 0.24594(12) 0.0723(7) Uani 1 1 d . . . . .
H9 H 0.478670 0.239869 0.276906 0.087 Uiso 1 1 calc R U . . .
C83 C 0.4036(2) 0.7846(2) 0.20162(12) 0.0732(7) Uani 1 1 d . . . . .
C33 C 0.2609(2) 0.57679(19) 0.11272(10) 0.0637(6) Uani 1 1 d . . . . .
C57 C 0.2766(2) 0.3094(2) 0.34150(11) 0.0654(6) Uani 1 1 d . . . . .
C30 C 0.4175(2) 0.6636(2) 0.05434(12) 0.0740(7) Uani 1 1 d . . . . .
H30 H 0.471781 0.692522 0.033665 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5759(2) 0.8832(2) 0.35675(12) 0.0704(6) Uani 1 1 d . . . . .
C14 C 0.5973(2) 0.6461(2) 0.32055(11) 0.0666(6) Uani 1 1 d . . . . .
C56 C 0.2381(2) 0.2095(2) 0.31886(12) 0.0680(6) Uani 1 1 d . . . . .
C12 C 0.5256(2) 0.4636(2) 0.29062(11) 0.0660(6) Uani 1 1 d . . . . .
H12 H 0.560358 0.435560 0.317231 0.079 Uiso 1 1 calc R U . . .
C32 C 0.2602(2) 0.6594(2) 0.08494(12) 0.0738(7) Uani 1 1 d . . . . .
H32 H 0.206169 0.685111 0.085851 0.089 Uiso 1 1 calc R U . . .
C13 C 0.5349(2) 0.5603(2) 0.28672(11) 0.0645(6) Uani 1 1 d . . . . .
C27 C 0.5746(2) 0.5559(2) 0.05982(13) 0.0786(7) Uani 1 1 d . . . . .
H27 H 0.593472 0.615140 0.041718 0.094 Uiso 1 1 calc R U . . .
C96 C -0.1053(3) 0.4365(3) 0.03900(15) 0.0878(9) Uani 1 1 d . . . . .
C41 C -0.1137(2) 0.3080(2) 0.27898(12) 0.0709(6) Uani 1 1 d . . . . .
C51 C 0.0408(2) 0.0998(2) 0.20824(15) 0.0794(8) Uani 1 1 d . . . . .
C31 C 0.3400(3) 0.7027(2) 0.05623(13) 0.0797(8) Uani 1 1 d . . . . .
H31 H 0.341987 0.759785 0.037519 0.096 Uiso 1 1 calc R U . . .
C35 C 0.0880(2) 0.5167(2) 0.15180(11) 0.0666(6) Uani 1 1 d . . . . .
H35 H 0.051634 0.556689 0.136121 0.080 Uiso 1 1 calc R U . . .
C87 C 0.5566(3) 0.8040(2) 0.16895(14) 0.0839(8) Uani 1 1 d . . . . .
C59 C 0.3580(2) 0.4499(2) 0.38245(11) 0.0661(6) Uani 1 1 d . . . . .
C58 C 0.3622(2) 0.3565(2) 0.37597(12) 0.0698(6) Uani 1 1 d . . . . .
H58 H 0.412473 0.330949 0.391702 0.084 Uiso 1 1 calc R U . . .
C20 C 0.6203(3) 0.9639(2) 0.39250(14) 0.0825(8) Uani 1 1 d . . . . .
H20 H 0.678281 0.967905 0.417146 0.099 Uiso 1 1 calc R U . . .
C5 C 0.2302(2) 0.2340(2) 0.10649(12) 0.0701(6) Uani 1 1 d . . . . .
C21 C 0.5790(3) 1.0378(2) 0.39163(15) 0.0853(8) Uani 1 1 d . . . . .
H21 H 0.609983 1.094555 0.414816 0.102 Uiso 1 1 calc R U . . .
C1 C 0.1934(2) 0.3457(2) 0.04803(12) 0.0715(6) Uani 1 1 d . . . . .
H1 H 0.203612 0.411006 0.038849 0.086 Uiso 1 1 calc R U . . .
C36 C 0.0569(2) 0.4433(2) 0.18706(11) 0.0643(6) Uani 1 1 d . . . . .
C7 C 0.3109(3) 0.1395(2) 0.17316(13) 0.0782(7) Uani 1 1 d . . . . .
H7 H 0.275984 0.078509 0.154555 0.094 Uiso 1 1 calc R U . . .
C52 C 0.1203(2) 0.1054(2) 0.25314(13) 0.0746(7) Uani 1 1 d . . . . .
C37 C -0.0375(2) 0.4050(2) 0.21105(11) 0.0670(6) Uani 1 1 d . . . . .
C25 C 0.6057(2) 0.4114(2) 0.08869(13) 0.0773(7) Uani 1 1 d . . . . .
H25 H 0.646017 0.369874 0.090229 0.093 Uiso 1 1 calc R U . . .
C60 C 0.4217(2) 0.5365(2) 0.41277(11) 0.0687(6) Uani 1 1 d . . . . .
F16A F 0.5970(5) 0.1742(6) 0.0449(2) 0.187(3) Uani 0.7 1 d D . P B 1
C80 C 0.1923(2) 0.6560(2) 0.27632(12) 0.0727(7) Uani 1 1 d . . . . .
C61 C 0.5178(2) 0.5552(3) 0.44032(13) 0.0811(8) Uani 1 1 d . . . . .
H61 H 0.550546 0.507245 0.440394 0.097 Uiso 1 1 calc R U . . .
C15 C 0.6909(2) 0.6484(2) 0.34691(13) 0.0778(7) Uani 1 1 d . . . . .
H15 H 0.713947 0.593938 0.344625 0.093 Uiso 1 1 calc R U . . .
C8 C 0.3804(3) 0.1466(2) 0.21824(14) 0.0821(8) Uani 1 1 d . . . . .
H8 H 0.393972 0.089895 0.230456 0.098 Uiso 1 1 calc R U . . .
C55 C 0.2698(3) 0.1339(2) 0.33930(14) 0.0805(8) Uani 1 1 d . . . . .
H55 H 0.321459 0.145236 0.369099 0.097 Uiso 1 1 calc R U . . .
C42 C -0.0949(2) 0.2506(2) 0.32577(13) 0.0725(7) Uani 1 1 d . . . . .
C54 C 0.2241(3) 0.0424(2) 0.31509(16) 0.0908(10) Uani 1 1 d . . . . .
H54 H 0.243734 -0.010437 0.328710 0.109 Uiso 1 1 calc R U . . .
C64 C 0.4209(2) 0.6917(2) 0.44041(12) 0.0746(7) Uani 1 1 d . . . . .
C43 C -0.1648(2) 0.2142(2) 0.36260(13) 0.0765(7) Uani 1 1 d . . . . .
H43 H -0.229512 0.221948 0.357241 0.092 Uiso 1 1 calc R U . . .
C2 C 0.1266(3) 0.2720(3) 0.01379(14) 0.0838(8) Uani 1 1 d . . . . .
H2 H 0.092767 0.286540 -0.018787 0.101 Uiso 1 1 calc R U . . .
C38 C -0.1287(2) 0.4194(3) 0.19091(14) 0.0820(8) Uani 1 1 d . . . . .
H38 H -0.132340 0.458447 0.160621 0.098 Uiso 1 1 calc R U . . .
C79 C 0.0971(2) 0.6093(2) 0.29729(14) 0.0785(8) Uani 1 1 d . . . . .
C63 C 0.5162(3) 0.7130(3) 0.46811(13) 0.0863(9) Uani 1 1 d . . . . .
H63 H 0.547935 0.774076 0.487267 0.104 Uiso 1 1 calc R U . . .
C26 C 0.6347(3) 0.4977(3) 0.06227(14) 0.0849(8) Uani 1 1 d . . . . .
H26 H 0.695891 0.516410 0.045966 0.102 Uiso 1 1 calc R U . . .
C69 C 0.1951(3) 0.7567(2) 0.40895(14) 0.0821(8) Uani 1 1 d . . . . .
H69 H 0.129381 0.726592 0.390605 0.098 Uiso 1 1 calc R U . . .
C81 C 0.2247(3) 0.7129(2) 0.23172(13) 0.0770(7) Uani 1 1 d . . . . .
H81 H 0.184151 0.733809 0.204491 0.092 Uiso 1 1 calc R U . . .
C62 C 0.5648(3) 0.6443(3) 0.46757(13) 0.0857(9) Uani 1 1 d . . . . .
H62 H 0.630836 0.658356 0.486020 0.103 Uiso 1 1 calc R U . . .
C82 C 0.3261(2) 0.7316(2) 0.23588(12) 0.0706(6) Uani 1 1 d . . . . .
C53 C 0.1496(3) 0.0263(2) 0.27107(16) 0.0883(9) Uani 1 1 d . . . . .
H53 H 0.119434 -0.036463 0.253590 0.106 Uiso 1 1 calc R U . . .
C4 C 0.1623(3) 0.1575(2) 0.07403(15) 0.0843(8) Uani 1 1 d . . . . .
H4A H 0.152229 0.092367 0.083695 0.101 Uiso 1 1 calc R U . . .
N25 N 0.3681(4) 0.2157(4) 0.0052(3) 0.157(2) Uani 1 1 d . . . . .
C65 C 0.3549(2) 0.7517(2) 0.43828(12) 0.0765(7) Uani 1 1 d . . . . .
C17 C 0.7127(2) 0.8092(2) 0.37954(14) 0.0801(8) Uani 1 1 d . . . . .
H17 H 0.752648 0.867553 0.399348 0.096 Uiso 1 1 calc R U . . .
C3 C 0.1098(3) 0.1773(3) 0.02750(16) 0.0899(9) Uani 1 1 d . . . . .
H3 H 0.062288 0.125944 0.005135 0.108 Uiso 1 1 calc R U . . .
C44 C -0.1390(2) 0.1668(3) 0.40678(15) 0.0830(8) Uani 1 1 d . . . . .
H44 H -0.185662 0.141877 0.432425 0.100 Uiso 1 1 calc R U . . .
C40 C -0.2060(2) 0.3197(3) 0.26089(15) 0.0874(9) Uani 1 1 d . . . . .
H40 H -0.263893 0.290008 0.278844 0.105 Uiso 1 1 calc R U . . .
C74 C 0.0649(2) 0.4738(2) 0.42033(14) 0.0818(8) Uani 1 1 d . . . . .
C70 C 0.2056(3) 0.4726(2) 0.47842(14) 0.0827(8) Uani 1 1 d . . . . .
H70 H 0.276550 0.494113 0.487911 0.099 Uiso 1 1 calc R U . . .
C50 C 0.0024(3) 0.0216(3) 0.17024(18) 0.0956(10) Uani 1 1 d . . . . .
H50 H 0.025426 -0.033044 0.173012 0.115 Uiso 1 1 calc R U . . .
C75 C 0.0331(2) 0.5144(3) 0.37107(15) 0.0847(9) Uani 1 1 d . . . . .
C16 C 0.7484(2) 0.7322(3) 0.37628(15) 0.0858(8) Uani 1 1 d . . . . .
H16 H 0.812870 0.736626 0.394303 0.103 Uiso 1 1 calc R U . . .
C39 C -0.2120(3) 0.3752(3) 0.21643(15) 0.0923(10) Uani 1 1 d . . . . .
H39 H -0.274844 0.382865 0.203376 0.111 Uiso 1 1 calc R U . . .
C84 C 0.3925(3) 0.8662(3) 0.17500(15) 0.0932(10) Uani 1 1 d . . . . .
H84 H 0.334708 0.885848 0.177231 0.112 Uiso 1 1 calc R U . . .
C49 C -0.0698(3) 0.0246(3) 0.12842(19) 0.1052(12) Uani 1 1 d . . . . .
H49 H -0.096123 -0.027857 0.101803 0.126 Uiso 1 1 calc R U . . .
C22 C 0.4937(3) 1.0300(3) 0.35765(17) 0.0944(10) Uani 1 1 d . . . . .
H22A H 0.463795 1.080115 0.356764 0.113 Uiso 1 1 calc R U . . .
C66 C 0.3828(3) 0.8457(3) 0.46199(15) 0.0953(10) Uani 1 1 d . . . . .
H66 H 0.448671 0.874999 0.480293 0.114 Uiso 1 1 calc R U . . .
C95 C -0.0843(4) 0.3456(3) 0.0389(2) 0.1113(13) Uani 1 1 d . . . . .
H95A H -0.074908 0.327842 0.001602 0.167 Uiso 1 1 calc R U . . .
H95B H -0.140794 0.294870 0.051444 0.167 Uiso 1 1 calc R U . . .
H95C H -0.022753 0.352382 0.063457 0.167 Uiso 1 1 calc R U . . .
C47 C -0.0633(3) 0.1767(3) 0.16529(16) 0.0895(9) Uani 1 1 d . . . . .
H47 H -0.088073 0.230308 0.164034 0.107 Uiso 1 1 calc R U . . .
C48 C -0.1035(3) 0.1029(3) 0.12525(19) 0.1021(11) Uani 1 1 d . . . . .
H48 H -0.152776 0.106533 0.096580 0.122 Uiso 1 1 calc R U . . .
C46 C 0.0200(2) 0.1933(3) 0.37481(15) 0.0868(9) Uani 1 1 d . . . . .
H46 H 0.084974 0.185856 0.379426 0.104 Uiso 1 1 calc R U . . .
C85 C 0.4688(4) 0.9159(3) 0.14568(18) 0.1091(13) Uani 1 1 d . . . . .
H85 H 0.464527 0.971420 0.127063 0.131 Uiso 1 1 calc R U . . .
C67 C 0.3148(4) 0.8952(3) 0.45872(17) 0.1048(12) Uani 1 1 d . . . . .
H67 H 0.332803 0.959262 0.474465 0.126 Uiso 1 1 calc R U . . .
C94 C 0.3640(4) 0.1384(5) 0.0133(2) 0.1240(15) Uani 1 1 d . . . . .
C73 C 0.0018(3) 0.4120(3) 0.45324(19) 0.0992(12) Uani 1 1 d . . . . .
H73 H -0.069251 0.392372 0.444228 0.119 Uiso 1 1 calc R U . . .
C77 C -0.0777(3) 0.5657(4) 0.3058(2) 0.1143(15) Uani 1 1 d . . . . .
H77 H -0.143198 0.567669 0.293432 0.137 Uiso 1 1 calc R U . . .
C78 C 0.0025(3) 0.6128(3) 0.27764(16) 0.0985(11) Uani 1 1 d . . . . .
H78 H -0.006982 0.646543 0.245789 0.118 Uiso 1 1 calc R U . . .
C68 C 0.2196(3) 0.8506(3) 0.43221(16) 0.0959(10) Uani 1 1 d . . . . .
H68 H 0.170918 0.883587 0.429785 0.115 Uiso 1 1 calc R U . . .
C86 C 0.5526(4) 0.8852(3) 0.14312(18) 0.1062(12) Uani 1 1 d . . . . .
H86 H 0.606348 0.920404 0.123596 0.127 Uiso 1 1 calc R U . . .
C23 C 0.4527(3) 0.9468(3) 0.3247(2) 0.1135(15) Uani 1 1 d . . . . .
H23 H 0.392473 0.940222 0.301475 0.136 Uiso 1 1 calc R U . . .
C72 C 0.0434(4) 0.3795(3) 0.4992(2) 0.1098(14) Uani 1 1 d . . . . .
H72 H 0.001293 0.335455 0.521648 0.132 Uiso 1 1 calc R U . . .
C45 C -0.0453(3) 0.1556(3) 0.41370(16) 0.0890(9) Uani 1 1 d . . . . .
H45 H -0.025706 0.123303 0.444016 0.107 Uiso 1 1 calc R U . . .
C76 C -0.0640(3) 0.5158(3) 0.35177(19) 0.1048(13) Uani 1 1 d . . . . .
H76 H -0.120039 0.482447 0.370269 0.126 Uiso 1 1 calc R U . . .
C71 C 0.1451(4) 0.4108(3) 0.51232(18) 0.1013(11) Uani 1 1 d . . . . .
H71 H 0.174489 0.390304 0.544519 0.122 Uiso 1 1 calc R U . . .
B3 B 0.6548(3) 0.3359(3) 0.40393(14) 0.0762(8) Uani 1 1 d D . . . .
C92A C 0.7830(8) 0.7263(13) 0.2129(6) 0.149(4) Uani 0.25 1 d DG U P C 1
H92A H 0.814527 0.707675 0.244956 0.179 Uiso 0.25 1 calc R U P C 1
C91A C 0.8306(7) 0.7409(14) 0.1654(8) 0.148(4) Uani 0.25 1 d DG U P C 1
H91A H 0.894615 0.732294 0.165049 0.178 Uiso 0.25 1 calc R U P C 1
C90A C 0.7844(10) 0.7682(16) 0.1184(6) 0.140(6) Uani 0.25 1 d DG U P C 1
H90A H 0.816910 0.778152 0.085996 0.168 Uiso 0.25 1 calc R U P C 1
C89A C 0.6907(8) 0.7808(12) 0.1189(3) 0.141(8) Uani 0.25 1 d DG U P C 1
H89A H 0.659117 0.799392 0.086851 0.169 Uiso 0.25 1 calc R U P C 1
C88 C 0.6431(3) 0.7662(3) 0.16641(15) 0.0895(9) Uani 1 1 d DG . . . .
N24A N 0.6892(7) 0.7389(10) 0.2134(3) 0.146(5) Uani 0.25 1 d DG U P C 1
B1 B 0.1956(3) 0.0933(3) 0.48046(18) 0.0874(10) Uani 1 1 d . . . . .
C93 C 0.3576(6) 0.0389(5) 0.0225(3) 0.170(3) Uani 1 1 d . . . . .
H93A H 0.303651 -0.004397 -0.003327 0.255 Uiso 1 1 calc R U . . .
H93B H 0.342855 0.024171 0.060103 0.255 Uiso 1 1 calc R U . . .
H93C H 0.421825 0.029434 0.016892 0.255 Uiso 1 1 calc R U . . .
B4 B 0.6391(4) 0.1668(4) 0.0992(2) 0.1042(13) Uani 1 1 d D . . . .
N28A N 0.0035(9) 0.8029(7) 0.3340(6) 0.246(4) Uani 0.78 1 d D U P D 1
C100 C -0.0238(8) 0.8633(7) 0.3471(6) 0.193(4) Uani 0.78 1 d D U P D 1
C99A C -0.0468(7) 0.9493(7) 0.3578(5) 0.191(4) Uani 0.78 1 d D U P D 1
H99A H -0.098316 0.955085 0.329226 0.286 Uiso 0.78 1 calc R U P D 1
H99B H 0.014170 1.005468 0.357911 0.286 Uiso 0.78 1 calc R U P D 1
H99C H -0.072209 0.946936 0.393584 0.286 Uiso 0.78 1 calc R U P D 1
N27B N 0.7887(13) 0.9874(14) 0.2616(6) 0.255(8) Uani 0.7 1 d D U P E 1
C98B C 0.7343(12) 1.0290(9) 0.2522(5) 0.193(6) Uani 0.7 1 d D U P E 1
C97B C 0.6544(10) 1.0710(9) 0.2446(5) 0.218(7) Uani 0.7 1 d D U P E 1
H97A H 0.595657 1.030373 0.260837 0.327 Uiso 0.7 1 calc R U P E 1
H97B H 0.636073 1.074990 0.205294 0.327 Uiso 0.7 1 calc R U P E 1
H97C H 0.677138 1.136210 0.262387 0.327 Uiso 0.7 1 calc R U P E 1
N27A N 0.9183(18) 0.8439(18) 0.2789(12) 0.201(8) Uani 0.3 1 d D U P F 2
C98A C 0.873(2) 0.8966(19) 0.2770(12) 0.173(8) Uani 0.3 1 d D U P F 2
C97A C 0.839(3) 0.981(2) 0.2845(15) 0.191(11) Uani 0.3 1 d D U P F 2
H97D H 0.825101 1.005690 0.248729 0.286 Uiso 0.3 1 calc R U P F 2
H97E H 0.892754 1.032014 0.306825 0.286 Uiso 0.3 1 calc R U P F 2
H97F H 0.778378 0.962550 0.303158 0.286 Uiso 0.3 1 calc R U P F 2
F13B F 0.6882(11) 0.1291(12) 0.1464(7) 0.191(6) Uani 0.3 1 d D U P B 2
F11B F 0.6585(12) 0.3231(14) 0.3514(4) 0.102(4) Uani 0.2 1 d D U P A 2
F10B F 0.5567(7) 0.2630(7) 0.4084(6) 0.096(3) Uani 0.2 1 d D U P A 2
F12B F 0.6410(11) 0.4158(7) 0.4147(6) 0.099(3) Uani 0.2 1 d D U P A 2
F16B F 0.7102(14) 0.2387(12) 0.0827(7) 0.139(7) Uani 0.3 1 d D U P B 2
F14B F 0.5983(15) 0.0984(13) 0.0658(8) 0.204(6) Uani 0.3 1 d D U P B 2
F5A F 0.1650(5) 0.8985(5) 0.1478(3) 0.150(3) Uani 0.7 1 d . . P G 1
F6A F 0.0363(3) 0.8814(3) 0.08329(14) 0.1760(17) Uani 1 1 d D . . . .
F8A F 0.0684(6) 0.7529(5) 0.1156(4) 0.165(3) Uani 0.7 1 d D . P G 1
F7A F 0.1733(5) 0.8395(5) 0.0640(3) 0.180(2) Uani 0.7 1 d D . P G 1
B2A B 0.1068(5) 0.8459(4) 0.1040(3) 0.120(2) Uani 1 1 d . . . . .
C99B C -0.0107(16) 0.7676(19) 0.3915(12) 0.127(6) Uani 0.22 1 d D U P H 2
H99D H 0.008567 0.764872 0.354469 0.191 Uiso 0.22 1 calc R U P H 2
H99E H -0.076836 0.719175 0.393523 0.191 Uiso 0.22 1 calc R U P H 2
H99F H 0.039442 0.753865 0.418000 0.191 Uiso 0.22 1 calc R U P H 2
C1A C -0.015(3) 0.842(2) 0.4014(16) 0.181(9) Uani 0.22 1 d D U P H 2
N28B N -0.030(3) 0.884(3) 0.4526(15) 0.240(11) Uani 0.22 1 d D U P H 2
F7B F 0.0647(11) 0.8194(11) 0.1660(6) 0.160(4) Uani 0.3 1 d D U P G 2
F6B F 0.1831(11) 0.9140(13) 0.1163(7) 0.175(7) Uani 0.3 1 d D U P G 2
F8B F 0.0929(15) 0.7608(11) 0.0870(8) 0.164(7) Uani 0.3 1 d D U P G 2
N24B N 0.6394(4) 0.6841(4) 0.1921(2) 0.1068(14) Uani 0.75 1 d D U P C 2
C92B C 0.7151(4) 0.6463(5) 0.1899(3) 0.1094(15) Uani 0.75 1 d D U P C 2
H92B H 0.710737 0.588722 0.208581 0.131 Uiso 0.75 1 calc R U P C 2
C90B C 0.7955(6) 0.7608(7) 0.1352(4) 0.130(2) Uani 0.75 1 d D U P C 2
H90B H 0.849921 0.787543 0.114256 0.156 Uiso 0.75 1 calc R U P C 2
C89B C 0.7218(5) 0.8041(5) 0.1347(3) 0.122(2) Uani 0.75 1 d D U P C 2
H89B H 0.724316 0.858413 0.113283 0.147 Uiso 0.75 1 calc R U P C 2
C91B C 0.7949(4) 0.6835(5) 0.1636(3) 0.1046(15) Uani 0.75 1 d D U P C 2
H91B H 0.848403 0.656721 0.164816 0.125 Uiso 0.75 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 80.03(9) . . ?
N8 Fe0A N1 98.48(9) . . ?
N8 Fe0A N2 173.94(9) . . ?
N8 Fe0A N3 101.27(9) . . ?
N8 Fe0A N9 79.82(9) . . ?
N7 Fe0A N9 159.83(9) . . ?
N1 Fe0A N7 94.16(9) . . ?
N1 Fe0A N9 87.93(9) . . ?
N2 Fe0A N7 94.06(9) . . ?
N2 Fe0A N1 80.48(10) . . ?
N2 Fe0A N3 79.76(9) . . ?
N2 Fe0A N9 106.06(9) . . ?
N3 Fe0A N7 88.31(9) . . ?
N3 Fe0A N1 160.22(9) . . ?
N3 Fe0A N9 96.48(9) . . ?
N16 Fe0B N18 160.12(10) . . ?
N17 Fe0B N16 80.42(10) . . ?
N17 Fe0B N18 79.70(11) . . ?
N17 Fe0B N19 97.93(11) . . ?
N17 Fe0B N21 101.40(10) . . ?
N19 Fe0B N16 87.43(9) . . ?
N19 Fe0B N18 94.68(10) . . ?
N21 Fe0B N16 96.16(9) . . ?
N21 Fe0B N18 88.38(10) . . ?
N21 Fe0B N19 160.67(11) . . ?
N20 Fe0B N16 105.20(10) . . ?
N20 Fe0B N18 94.65(11) . . ?
N20 Fe0B N17 174.14(10) . . ?
N20 Fe0B N19 80.88(12) . . ?
N20 Fe0B N21 79.84(11) . . ?
N14 Fe0C N15 77.19(9) . . ?
N14 Fe0C N10 120.86(8) . . ?
N14 Fe0C N12 88.26(9) . . ?
N14 Fe0C N13 72.57(9) . . ?
N15 Fe0C N10 102.09(9) . . ?
N15 Fe0C N12 91.19(9) . . ?
N15 Fe0C N13 149.65(8) . . ?
N11 Fe0C N14 151.13(9) . . ?
N11 Fe0C N15 123.78(9) . . ?
N11 Fe0C N10 77.15(9) . . ?
N11 Fe0C N12 73.00(9) . . ?
N11 Fe0C N13 85.54(9) . . ?
N10 Fe0C N12 149.87(8) . . ?
N10 Fe0C N13 91.28(9) . . ?
N12 Fe0C N13 90.46(10) . . ?
C29 N8 Fe0A 119.87(18) . . ?
C33 N8 Fe0A 120.32(17) . . ?
C33 N8 C29 119.8(2) . . ?
C28 N7 Fe0A 114.51(17) . . ?
C24 N7 Fe0A 127.64(18) . . ?
C24 N7 C28 117.7(2) . . ?
C5 N1 Fe0A 114.35(19) . . ?
C1 N1 Fe0A 126.89(19) . . ?
C1 N1 C5 118.6(3) . . ?
C6 N2 Fe0A 118.89(19) . . ?
C6 N2 C10 121.1(2) . . ?
C10 N2 Fe0A 118.96(18) . . ?
C56 N14 Fe0C 116.50(18) . . ?
C56 N14 C52 120.7(2) . . ?
C52 N14 Fe0C 121.0(2) . . ?
N3 N4 H4 124.3 . . ?
N3 N4 C13 111.4(2) . . ?
C13 N4 H4 124.3 . . ?
N16 N15 Fe0C 140.05(16) . . ?
N16 N15 C57 106.8(2) . . ?
C57 N15 Fe0C 112.69(18) . . ?
N4 N3 Fe0A 139.10(16) . . ?
N4 N3 C11 105.6(2) . . ?
C11 N3 Fe0A 115.00(17) . . ?
N21 N22 H22 124.4 . . ?
N21 N22 C82 111.2(2) . . ?
C82 N22 H22 124.4 . . ?
C41 N11 Fe0C 120.42(19) . . ?
C37 N11 Fe0C 116.82(17) . . ?
C37 N11 C41 120.8(2) . . ?
C14 N5 C18 118.3(2) . . ?
N15 N16 Fe0B 137.89(16) . . ?
N15 N16 C59 108.0(2) . . ?
C59 N16 Fe0B 112.16(18) . . ?
N9 N10 Fe0C 139.71(16) . . ?
N9 N10 C36 106.8(2) . . ?
C36 N10 Fe0C 112.40(17) . . ?
C69 N18 Fe0B 127.2(2) . . ?
C69 N18 C65 118.4(3) . . ?
C65 N18 Fe0B 114.3(2) . . ?
N10 N9 Fe0A 138.21(16) . . ?
N10 N9 C34 107.5(2) . . ?
C34 N9 Fe0A 112.52(17) . . ?
C60 N17 Fe0B 119.42(19) . . ?
C64 N17 Fe0B 120.2(2) . . ?
C64 N17 C60 120.4(3) . . ?
C74 N19 Fe0B 114.5(2) . . ?
C70 N19 Fe0B 127.0(2) . . ?
C70 N19 C74 118.3(3) . . ?
N22 N21 Fe0B 138.33(18) . . ?
N22 N21 C80 106.2(2) . . ?
C80 N21 Fe0B 115.1(2) . . ?
C83 N23 C87 118.6(3) . . ?
C79 N20 Fe0B 118.8(2) . . ?
C75 N20 Fe0B 118.0(2) . . ?
C75 N20 C79 122.2(3) . . ?
C42 N12 Fe0C 115.05(19) . . ?
C46 N12 Fe0C 127.1(2) . . ?
C46 N12 C42 117.9(3) . . ?
C51 N13 Fe0C 114.8(2) . . ?
C47 N13 Fe0C 127.2(2) . . ?
C47 N13 C51 117.6(3) . . ?
N3 C11 C10 113.9(2) . . ?
N3 C11 C12 110.4(2) . . ?
C12 C11 C10 135.8(2) . . ?
N2 C6 C5 111.9(2) . . ?
N2 C6 C7 120.4(3) . . ?
C7 C6 C5 127.5(3) . . ?
N2 C10 C11 111.3(2) . . ?
N2 C10 C9 120.9(3) . . ?
C9 C10 C11 127.6(3) . . ?
N8 C29 C28 111.4(2) . . ?
N8 C29 C30 120.9(3) . . ?
C30 C29 C28 127.6(3) . . ?
C23 N6 C19 117.5(3) . . ?
N5 C18 C19 116.7(2) . . ?
N5 C18 C17 121.9(3) . . ?
C17 C18 C19 121.5(3) . . ?
N7 C28 C29 113.8(2) . . ?
N7 C28 C27 122.4(3) . . ?
C27 C28 C29 123.8(3) . . ?
N9 C34 C33 115.3(2) . . ?
N9 C34 C35 111.1(2) . . ?
C35 C34 C33 133.6(2) . . ?
N7 C24 H24 118.8 . . ?
N7 C24 C25 122.3(3) . . ?
C25 C24 H24 118.8 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 117.8(2) . . ?
N23 C83 C84 123.2(3) . . ?
C84 C83 C82 119.0(3) . . ?
N8 C33 C34 110.7(2) . . ?
N8 C33 C32 121.7(3) . . ?
C32 C33 C34 127.6(3) . . ?
N15 C57 C56 118.0(3) . . ?
N15 C57 C58 111.3(2) . . ?
C58 C57 C56 130.6(2) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.1(3) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 116.4(3) . . ?
N6 C19 C20 121.5(3) . . ?
C20 C19 C18 122.0(3) . . ?
N5 C14 C13 117.4(2) . . ?
N5 C14 C15 122.6(3) . . ?
C15 C14 C13 120.0(3) . . ?
N14 C56 C57 114.0(2) . . ?
N14 C56 C55 121.5(3) . . ?
C55 C56 C57 124.4(3) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 C11 105.3(2) . . ?
C13 C12 H12 127.3 . . ?
C33 C32 H32 121.0 . . ?
C31 C32 C33 118.1(3) . . ?
C31 C32 H32 121.0 . . ?
N4 C13 C14 121.4(2) . . ?
N4 C13 C12 107.3(2) . . ?
C12 C13 C14 131.3(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
N26 C96 C95 178.1(4) . . ?
N11 C41 C42 114.1(2) . . ?
N11 C41 C40 120.4(3) . . ?
C40 C41 C42 125.4(3) . . ?
N13 C51 C52 115.1(3) . . ?
N13 C51 C50 121.6(3) . . ?
C50 C51 C52 123.3(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C34 C35 H35 128.2 . . ?
C36 C35 C34 103.5(2) . . ?
C36 C35 H35 128.2 . . ?
N23 C87 C86 121.7(4) . . ?
N23 C87 C88 116.6(3) . . ?
C86 C87 C88 121.6(3) . . ?
N16 C59 C58 110.0(3) . . ?
N16 C59 C60 115.8(2) . . ?
C58 C59 C60 134.2(3) . . ?
C57 C58 C59 103.8(2) . . ?
C57 C58 H58 128.1 . . ?
C59 C58 H58 128.1 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
N1 C5 C6 113.7(3) . . ?
N1 C5 C4 121.3(3) . . ?
C4 C5 C6 125.0(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.9 . . ?
N10 C36 C35 111.1(2) . . ?
N10 C36 C37 117.7(2) . . ?
C35 C36 C37 131.2(2) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
N14 C52 C51 114.7(2) . . ?
N14 C52 C53 120.7(3) . . ?
C53 C52 C51 124.6(3) . . ?
N11 C37 C36 114.0(2) . . ?
N11 C37 C38 121.3(3) . . ?
C38 C37 C36 124.6(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
N17 C60 C59 110.8(2) . . ?
N17 C60 C61 120.2(3) . . ?
C61 C60 C59 129.0(3) . . ?
N21 C80 C79 113.9(3) . . ?
N21 C80 C81 109.6(3) . . ?
C81 C80 C79 136.6(3) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(3) . . ?
C62 C61 H61 120.5 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 H15 121.1 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C56 C55 H55 120.9 . . ?
C54 C55 C56 118.1(3) . . ?
C54 C55 H55 120.9 . . ?
N12 C42 C41 115.3(2) . . ?
N12 C42 C43 121.8(3) . . ?
C43 C42 C41 122.9(3) . . ?
C55 C54 H54 119.6 . . ?
C55 C54 C53 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
N17 C64 C63 121.2(3) . . ?
N17 C64 C65 111.2(3) . . ?
C63 C64 C65 127.6(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(3) . . ?
C44 C43 H43 120.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.7(3) . . ?
C39 C38 H38 121.1 . . ?
N20 C79 C80 111.2(3) . . ?
N20 C79 C78 120.8(3) . . ?
C78 C79 C80 128.0(4) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 C64 118.9(3) . . ?
C62 C63 H63 120.5 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N18 C69 H69 119.0 . . ?
N18 C69 C68 121.9(4) . . ?
C68 C69 H69 119.0 . . ?
C80 C81 H81 127.3 . . ?
C82 C81 C80 105.5(3) . . ?
C82 C81 H81 127.3 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.9 . . ?
N22 C82 C83 119.9(3) . . ?
N22 C82 C81 107.5(3) . . ?
C81 C82 C83 132.6(3) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 C52 118.0(3) . . ?
C54 C53 H53 121.0 . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4A 120.5 . . ?
N18 C65 C64 114.3(3) . . ?
N18 C65 C66 121.6(3) . . ?
C66 C65 C64 124.1(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C41 C40 H40 120.6 . . ?
C39 C40 C41 118.8(3) . . ?
C39 C40 H40 120.6 . . ?
N19 C74 C75 112.9(3) . . ?
N19 C74 C73 121.4(4) . . ?
C73 C74 C75 125.8(4) . . ?
N19 C70 H70 118.9 . . ?
N19 C70 C71 122.1(4) . . ?
C71 C70 H70 118.9 . . ?
C51 C50 H50 120.5 . . ?
C49 C50 C51 118.9(3) . . ?
C49 C50 H50 120.5 . . ?
N20 C75 C74 113.0(3) . . ?
N20 C75 C76 118.3(4) . . ?
C76 C75 C74 128.6(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C83 C84 H84 121.5 . . ?
C85 C84 C83 116.9(4) . . ?
C85 C84 H84 121.5 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 120.0 . . ?
C21 C22 H22A 121.4 . . ?
C21 C22 C23 117.3(3) . . ?
C23 C22 H22A 121.4 . . ?
C65 C66 H66 120.2 . . ?
C67 C66 C65 119.6(4) . . ?
C67 C66 H66 120.2 . . ?
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 117.9 . . ?
N13 C47 C48 124.3(3) . . ?
C48 C47 H47 117.9 . . ?
C49 C48 C47 117.5(4) . . ?
C49 C48 H48 121.3 . . ?
C47 C48 H48 121.3 . . ?
N12 C46 H46 118.1 . . ?
N12 C46 C45 123.8(3) . . ?
C45 C46 H46 118.1 . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.2(3) . . ?
C86 C85 H85 119.9 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 118.9(3) . . ?
C68 C67 H67 120.5 . . ?
N25 C94 C93 178.8(8) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 C74 119.1(4) . . ?
C72 C73 H73 120.4 . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 121.0(4) . . ?
C79 C78 H78 121.0 . . ?
C77 C78 C79 117.9(4) . . ?
C77 C78 H78 121.0 . . ?
C69 C68 H68 120.3 . . ?
C67 C68 C69 119.5(4) . . ?
C67 C68 H68 120.3 . . ?
C87 C86 C85 119.2(4) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
N6 C23 C22 124.5(4) . . ?
N6 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
C73 C72 H72 120.2 . . ?
C71 C72 C73 119.5(4) . . ?
C71 C72 H72 120.2 . . ?
C44 C45 C46 117.8(3) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.8(4) . . ?
C77 C76 H76 120.1 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(4) . . ?
C72 C71 H71 120.2 . . ?
F9 B3 F12A 107.1(3) . . ?
F9 B3 F10B 104.1(5) . . ?
F11A B3 F9 112.2(3) . . ?
F11A B3 F12A 101.8(4) . . ?
F10A B3 F9 111.4(3) . . ?
F10A B3 F11A 117.2(4) . . ?
F10A B3 F12A 106.0(4) . . ?
F11B B3 F9 115.3(5) . . ?
F11B B3 F10B 98.6(10) . . ?
F12B B3 F9 120.0(6) . . ?
F12B B3 F11B 111.2(9) . . ?
F12B B3 F10B 104.1(8) . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A N24A 120.0 . . ?
N24A C92A H92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C90A C91A C92A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C91A C90A C89A 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 117.2(5) . . ?
N24A C88 C87 121.1(5) . . ?
N24A C88 C89A 120.0 . . ?
N24B C88 C87 117.5(3) . . ?
N24B C88 C89B 117.8(4) . . ?
C89B C88 C87 124.3(4) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 109.0(3) . . ?
F4 B1 F2 108.9(3) . . ?
F4 B1 F1 105.9(3) . . ?
F3 B1 F2 110.6(3) . . ?
F3 B1 F4 113.3(4) . . ?
F3 B1 F1 109.0(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 112.0(6) . . ?
F15A B4 F14A 117.0(4) . . ?
F15A B4 F16A 103.6(5) . . ?
F15A B4 F13B 90.6(8) . . ?
F13A B4 F14A 112.6(6) . . ?
F13A B4 F16A 104.9(6) . . ?
F14A B4 F16A 105.3(6) . . ?
F16B B4 F15A 123.1(10) . . ?
F16B B4 F13B 105.6(11) . . ?
F14B B4 F15A 109.4(10) . . ?
F14B B4 F13B 107.3(12) . . ?
F14B B4 F16B 116.4(12) . . ?
N28A C100 C99A 170.2(16) . . ?
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 171.2(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 164(3) . . ?
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 107.0(6) . . ?
F6A B2A F5A 113.5(4) . . ?
F6A B2A F8A 111.9(6) . . ?
F6A B2A F7A 111.6(6) . . ?
F6A B2A F7B 97.7(6) . . ?
F8A B2A F5A 110.7(7) . . ?
F8A B2A F7A 101.3(5) . . ?
F6B B2A F6A 107.4(11) . . ?
F6B B2A F7B 101.6(9) . . ?
F6B B2A F8B 132.1(14) . . ?
F8B B2A F6A 113.2(10) . . ?
F8B B2A F7B 97.3(11) . . ?
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 130(4) . . ?
C88 N24B C92B 119.4(4) . . ?
N24B C92B H92B 117.6 . . ?
C91B C92B N24B 124.8(5) . . ?
C91B C92B H92B 117.6 . . ?
C89B C90B H90B 118.3 . . ?
C91B C90B H90B 118.3 . . ?
C91B C90B C89B 123.5(7) . . ?
C88 C89B H89B 120.9 . . ?
C90B C89B C88 118.3(6) . . ?
C90B C89B H89B 120.9 . . ?
C92B C91B C90B 115.9(6) . . ?
C92B C91B H91B 122.1 . . ?
C90B C91B H91B 122.1 . . ?
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 1.907(2) . ?
Fe0A N7 2.003(2) . ?
Fe0A N1 1.982(2) . ?
Fe0A N2 1.908(2) . ?
Fe0A N3 1.976(2) . ?
Fe0A N9 2.020(2) . ?
Fe0B N16 2.005(2) . ?
Fe0B N18 2.007(2) . ?
Fe0B N17 1.903(2) . ?
Fe0B N19 1.978(3) . ?
Fe0B N21 1.978(2) . ?
Fe0B N20 1.895(2) . ?
Fe0C N14 2.121(2) . ?
Fe0C N15 2.146(2) . ?
Fe0C N11 2.118(2) . ?
Fe0C N10 2.151(2) . ?
Fe0C N12 2.269(3) . ?
Fe0C N13 2.300(3) . ?
F2 B1 1.383(5) . ?
F4 B1 1.371(5) . ?
F9 B3 1.355(4) . ?
F1 B1 1.393(5) . ?
N8 C29 1.355(3) . ?
N8 C33 1.347(3) . ?
F3 B1 1.343(5) . ?
N7 C28 1.367(3) . ?
N7 C24 1.349(3) . ?
F11A B3 1.349(5) . ?
F15A B4 1.318(6) . ?
N1 C5 1.365(4) . ?
N1 C1 1.342(4) . ?
N2 C6 1.343(4) . ?
N2 C10 1.353(4) . ?
N14 C56 1.337(4) . ?
N14 C52 1.344(4) . ?
N4 H4 0.8800 . ?
N4 N3 1.334(3) . ?
N4 C13 1.353(3) . ?
N15 N16 1.352(3) . ?
N15 C57 1.369(3) . ?
F13A B4 1.336(9) . ?
N3 C11 1.359(3) . ?
N22 H22 0.8800 . ?
N22 N21 1.337(3) . ?
N22 C82 1.357(3) . ?
N11 C41 1.342(4) . ?
N11 C37 1.334(4) . ?
N5 C18 1.346(4) . ?
N5 C14 1.342(3) . ?
N16 C59 1.371(3) . ?
F14A B4 1.347(6) . ?
N10 N9 1.356(3) . ?
N10 C36 1.374(3) . ?
N18 C69 1.338(4) . ?
N18 C65 1.357(4) . ?
N9 C34 1.365(3) . ?
F10A B3 1.312(4) . ?
N17 C60 1.360(4) . ?
N17 C64 1.349(4) . ?
N19 C74 1.367(4) . ?
N19 C70 1.341(4) . ?
N21 C80 1.345(4) . ?
F12A B3 1.400(5) . ?
N23 C83 1.330(4) . ?
N23 C87 1.358(4) . ?
N20 C79 1.361(4) . ?
N20 C75 1.350(4) . ?
N12 C42 1.348(4) . ?
N12 C46 1.326(4) . ?
N13 C51 1.350(4) . ?
N13 C47 1.332(4) . ?
N26 C96 1.121(5) . ?
C11 C10 1.448(4) . ?
C11 C12 1.381(4) . ?
C6 C5 1.456(4) . ?
C6 C7 1.395(4) . ?
C10 C9 1.391(4) . ?
C29 C28 1.468(4) . ?
C29 C30 1.379(4) . ?
N6 C19 1.341(4) . ?
N6 C23 1.337(5) . ?
C18 C19 1.498(4) . ?
C18 C17 1.377(4) . ?
C28 C27 1.383(4) . ?
C34 C33 1.454(4) . ?
C34 C35 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(5) . ?
C83 C82 1.474(4) . ?
C83 C84 1.408(4) . ?
C33 C32 1.394(4) . ?
C57 C56 1.459(4) . ?
C57 C58 1.373(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(5) . ?
C19 C20 1.389(4) . ?
C14 C13 1.463(4) . ?
C14 C15 1.397(4) . ?
C56 C55 1.394(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.372(5) . ?
C96 C95 1.444(5) . ?
C41 C42 1.482(4) . ?
C41 C40 1.393(4) . ?
C51 C52 1.470(5) . ?
C51 C50 1.389(5) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.377(4) . ?
C87 C86 1.364(5) . ?
C87 C88 1.493(5) . ?
C59 C58 1.386(4) . ?
C59 C60 1.437(4) . ?
C58 H58 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.375(5) . ?
C5 C4 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C36 C37 1.458(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(5) . ?
C52 C53 1.404(4) . ?
C37 C38 1.408(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(5) . ?
C60 C61 1.391(4) . ?
F16A B4 1.422(7) . ?
C80 C79 1.449(5) . ?
C80 C81 1.410(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(5) . ?
C8 H8 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.377(5) . ?
C42 C43 1.391(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.387(6) . ?
C64 C63 1.379(5) . ?
C64 C65 1.461(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.367(5) . ?
C79 C78 1.387(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.378(5) . ?
C26 H26 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.396(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.359(4) . ?
C62 H62 0.9500 . ?
C53 H53 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.381(5) . ?
N25 C94 1.130(7) . ?
C65 C66 1.396(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.369(5) . ?
C3 H3 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.373(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(5) . ?
C74 C75 1.446(5) . ?
C74 C73 1.385(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.380(6) . ?
C75 C76 1.406(5) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.372(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.367(6) . ?
C22 H22A 0.9500 . ?
C22 C23 1.372(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.365(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.381(5) . ?
C48 H48 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.392(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.395(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(6) . ?
C94 C93 1.444(8) . ?
C73 H73 0.9500 . ?
C73 C72 1.378(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(7) . ?
C77 C76 1.381(7) . ?
C78 H78 0.9500 . ?
C68 H68 0.9500 . ?
C86 H86 0.9500 . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.361(7) . ?
C45 H45 0.9500 . ?
C76 H76 0.9500 . ?
C71 H71 0.9500 . ?
B3 F11B 1.311(10) . ?
B3 F10B 1.468(9) . ?
B3 F12B 1.265(8) . ?
C92A H92A 0.9500 . ?
C92A C91A 1.3900 . ?
C92A N24A 1.3900 . ?
C91A H91A 0.9500 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C89A C88 1.3900 . ?
C88 N24A 1.3900 . ?
C88 N24B 1.348(5) . ?
C88 C89B 1.394(7) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
B4 F13B 1.488(13) . ?
B4 F16B 1.303(13) . ?
B4 F14B 1.228(15) . ?
N28A C100 1.121(7) . ?
C100 C99A 1.415(8) . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
N27B C98B 1.127(8) . ?
C98B C97B 1.437(9) . ?
C97B H97A 0.9800 . ?
C97B H97B 0.9800 . ?
C97B H97C 0.9800 . ?
N27A C98A 1.145(8) . ?
C98A C97A 1.464(9) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
F5A B2A 1.344(7) . ?
F6A B2A 1.319(5) . ?
F8A B2A 1.336(9) . ?
F7A B2A 1.447(9) . ?
B2A F7B 1.696(15) . ?
B2A F6B 1.216(14) . ?
B2A F8B 1.249(14) . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C99B C1A 1.13(2) . ?
C1A N28B 1.45(2) . ?
N24B C92B 1.350(6) . ?
C92B H92B 0.9500 . ?
C92B C91B 1.323(7) . ?
C90B H90B 0.9500 . ?
C90B C89B 1.373(9) . ?
C90B C91B 1.330(10) . ?
C89B H89B 0.9500 . ?
C91B H91B 0.9500 . ?
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 1.9(3) . . . . ?
Fe0A N8 C29 C30 178.6(2) . . . . ?
Fe0A N8 C33 C34 0.1(3) . . . . ?
Fe0A N8 C33 C32 -179.0(2) . . . . ?
Fe0A N7 C28 C29 -6.5(3) . . . . ?
Fe0A N7 C28 C27 173.8(2) . . . . ?
Fe0A N7 C24 C25 -173.9(2) . . . . ?
Fe0A N1 C5 C6 -6.7(3) . . . . ?
Fe0A N1 C5 C4 174.1(2) . . . . ?
Fe0A N1 C1 C2 -174.9(2) . . . . ?
Fe0A N2 C6 C5 -7.4(3) . . . . ?
Fe0A N2 C6 C7 168.4(2) . . . . ?
Fe0A N2 C10 C11 9.1(3) . . . . ?
Fe0A N2 C10 C9 -167.4(2) . . . . ?
Fe0A N3 C11 C10 -5.8(3) . . . . ?
Fe0A N3 C11 C12 173.28(16) . . . . ?
Fe0A N9 C34 C33 -12.9(3) . . . . ?
Fe0A N9 C34 C35 165.68(18) . . . . ?
Fe0B N16 C59 C58 165.66(17) . . . . ?
Fe0B N16 C59 C60 -13.3(3) . . . . ?
Fe0B N18 C69 C68 -174.5(3) . . . . ?
Fe0B N18 C65 C64 -6.1(3) . . . . ?
Fe0B N18 C65 C66 174.9(2) . . . . ?
Fe0B N17 C60 C59 -0.2(3) . . . . ?
Fe0B N17 C60 C61 -179.4(2) . . . . ?
Fe0B N17 C64 C63 179.6(2) . . . . ?
Fe0B N17 C64 C65 2.4(3) . . . . ?
Fe0B N19 C74 C75 -7.5(3) . . . . ?
Fe0B N19 C74 C73 172.8(2) . . . . ?
Fe0B N19 C70 C71 -172.0(3) . . . . ?
Fe0B N21 C80 C79 -6.9(3) . . . . ?
Fe0B N21 C80 C81 173.10(18) . . . . ?
Fe0B N20 C79 C80 9.2(3) . . . . ?
Fe0B N20 C79 C78 -168.5(2) . . . . ?
Fe0B N20 C75 C74 -7.3(3) . . . . ?
Fe0B N20 C75 C76 169.4(2) . . . . ?
Fe0C N14 C56 C57 -13.9(3) . . . . ?
Fe0C N14 C56 C55 163.0(2) . . . . ?
Fe0C N14 C52 C51 15.9(3) . . . . ?
Fe0C N14 C52 C53 -163.4(2) . . . . ?
Fe0C N15 N16 Fe0B 28.0(4) . . . . ?
Fe0C N15 N16 C59 -169.93(19) . . . . ?
Fe0C N15 C57 C56 -6.6(3) . . . . ?
Fe0C N15 C57 C58 173.25(17) . . . . ?
Fe0C N11 C41 C42 16.6(3) . . . . ?
Fe0C N11 C41 C40 -163.7(3) . . . . ?
Fe0C N11 C37 C36 -13.7(3) . . . . ?
Fe0C N11 C37 C38 164.2(2) . . . . ?
Fe0C N10 N9 Fe0A 32.6(4) . . . . ?
Fe0C N10 N9 C34 -164.8(2) . . . . ?
Fe0C N10 C36 C35 169.67(18) . . . . ?
Fe0C N10 C36 C37 -10.2(3) . . . . ?
Fe0C N12 C42 C41 -2.4(3) . . . . ?
Fe0C N12 C42 C43 -180.0(2) . . . . ?
Fe0C N12 C46 C45 179.1(3) . . . . ?
Fe0C N13 C51 C52 6.1(3) . . . . ?
Fe0C N13 C51 C50 -172.7(3) . . . . ?
Fe0C N13 C47 C48 170.2(3) . . . . ?
N8 C29 C28 N7 3.2(3) . . . . ?
N8 C29 C28 C27 -177.2(3) . . . . ?
N8 C29 C30 C31 0.8(4) . . . . ?
N8 C33 C32 C31 0.2(4) . . . . ?
N7 C28 C27 C26 1.3(5) . . . . ?
N7 C24 C25 C26 0.1(5) . . . . ?
N1 C5 C4 C3 1.2(5) . . . . ?
N1 C1 C2 C3 1.5(5) . . . . ?
N2 C6 C5 N1 9.0(3) . . . . ?
N2 C6 C5 C4 -171.9(3) . . . . ?
N2 C6 C7 C8 -1.1(4) . . . . ?
N2 C10 C9 C8 -0.9(4) . . . . ?
N14 C56 C55 C54 1.1(4) . . . . ?
N14 C52 C53 C54 1.0(5) . . . . ?
N4 N3 C11 C10 179.3(2) . . . . ?
N4 N3 C11 C12 -1.6(3) . . . . ?
N15 N16 C59 C58 -1.4(3) . . . . ?
N15 N16 C59 C60 179.6(2) . . . . ?
N15 C57 C56 N14 13.6(3) . . . . ?
N15 C57 C56 C55 -163.1(3) . . . . ?
N15 C57 C58 C59 -0.2(3) . . . . ?
N3 N4 C13 C14 179.5(2) . . . . ?
N3 N4 C13 C12 -0.3(3) . . . . ?
N3 C11 C10 N2 -1.7(3) . . . . ?
N3 C11 C10 C9 174.4(3) . . . . ?
N3 C11 C12 C13 1.4(3) . . . . ?
N22 N21 C80 C79 178.9(2) . . . . ?
N22 N21 C80 C81 -1.1(3) . . . . ?
N11 C41 C42 N12 -8.5(4) . . . . ?
N11 C41 C42 C43 169.1(3) . . . . ?
N11 C41 C40 C39 0.6(5) . . . . ?
N11 C37 C38 C39 -0.5(5) . . . . ?
N5 C18 C19 N6 -10.1(4) . . . . ?
N5 C18 C19 C20 169.3(3) . . . . ?
N5 C18 C17 C16 -1.2(5) . . . . ?
N5 C14 C13 N4 31.0(4) . . . . ?
N5 C14 C13 C12 -149.2(3) . . . . ?
N5 C14 C15 C16 -2.6(5) . . . . ?
N16 Fe0B N20 C79 -103.9(2) . . . . ?
N16 Fe0B N20 C75 87.4(2) . . . . ?
N16 N15 C57 C56 179.6(2) . . . . ?
N16 N15 C57 C58 -0.6(3) . . . . ?
N16 C59 C58 C57 1.0(3) . . . . ?
N16 C59 C60 N17 9.1(3) . . . . ?
N16 C59 C60 C61 -171.8(3) . . . . ?
N10 N9 C34 C33 179.6(2) . . . . ?
N10 N9 C34 C35 -1.9(3) . . . . ?
N10 C36 C37 N11 16.0(4) . . . . ?
N10 C36 C37 C38 -161.8(3) . . . . ?
N18 Fe0B N20 C79 77.3(2) . . . . ?
N18 Fe0B N20 C75 -91.4(2) . . . . ?
N18 C69 C68 C67 0.2(6) . . . . ?
N18 C65 C66 C67 0.2(5) . . . . ?
N9 N10 C36 C35 -0.8(3) . . . . ?
N9 N10 C36 C37 179.3(2) . . . . ?
N9 C34 C33 N8 8.7(3) . . . . ?
N9 C34 C33 C32 -172.3(3) . . . . ?
N9 C34 C35 C36 1.3(3) . . . . ?
N17 C60 C61 C62 -0.1(4) . . . . ?
N17 C64 C63 C62 -0.2(5) . . . . ?
N17 C64 C65 N18 2.7(4) . . . . ?
N17 C64 C65 C66 -178.4(3) . . . . ?
N19 Fe0B N20 C79 171.3(2) . . . . ?
N19 Fe0B N20 C75 2.6(2) . . . . ?
N19 C74 C75 N20 9.4(4) . . . . ?
N19 C74 C75 C76 -166.8(3) . . . . ?
N19 C74 C73 C72 -0.1(5) . . . . ?
N19 C70 C71 C72 -0.1(6) . . . . ?
N21 Fe0B N20 C79 -10.2(2) . . . . ?
N21 Fe0B N20 C75 -178.9(2) . . . . ?
N21 N22 C82 C83 -179.0(2) . . . . ?
N21 N22 C82 C81 -0.1(3) . . . . ?
N21 C80 C79 N20 -1.0(3) . . . . ?
N21 C80 C79 C78 176.5(3) . . . . ?
N21 C80 C81 C82 1.1(3) . . . . ?
N23 C83 C82 N22 32.4(4) . . . . ?
N23 C83 C82 C81 -146.3(3) . . . . ?
N23 C83 C84 C85 -2.5(5) . . . . ?
N23 C87 C86 C85 -0.9(6) . . . . ?
N23 C87 C88 C89A 147.7(8) . . . . ?
N23 C87 C88 N24A -47.3(8) . . . . ?
N23 C87 C88 N24B 0.9(6) . . . . ?
N23 C87 C88 C89B 173.9(5) . . . . ?
N20 C79 C78 C77 0.1(5) . . . . ?
N20 C75 C76 C77 -1.6(5) . . . . ?
N12 C42 C43 C44 1.4(5) . . . . ?
N12 C46 C45 C44 -0.1(6) . . . . ?
N13 C51 C52 N14 -13.8(4) . . . . ?
N13 C51 C52 C53 165.4(3) . . . . ?
N13 C51 C50 C49 0.9(6) . . . . ?
N13 C47 C48 C49 2.1(7) . . . . ?
C11 C10 C9 C8 -176.7(3) . . . . ?
C11 C12 C13 N4 -0.7(3) . . . . ?
C11 C12 C13 C14 179.5(3) . . . . ?
C6 N2 C10 C11 177.0(2) . . . . ?
C6 N2 C10 C9 0.6(4) . . . . ?
C6 C5 C4 C3 -177.9(3) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C10 N2 C6 C5 -175.4(2) . . . . ?
C10 N2 C6 C7 0.4(4) . . . . ?
C10 C11 C12 C13 -179.7(3) . . . . ?
C10 C9 C8 C7 0.2(5) . . . . ?
C29 N8 C33 C34 178.0(2) . . . . ?
C29 N8 C33 C32 -1.1(4) . . . . ?
C29 C28 C27 C26 -178.4(3) . . . . ?
C29 C30 C31 C32 -1.7(5) . . . . ?
N6 C19 C20 C21 -2.7(5) . . . . ?
C18 N5 C14 C13 -177.6(2) . . . . ?
C18 N5 C14 C15 2.3(4) . . . . ?
C18 C19 C20 C21 177.9(3) . . . . ?
C18 C17 C16 C15 0.9(5) . . . . ?
C28 N7 C24 C25 1.3(4) . . . . ?
C28 C29 C30 C31 176.8(3) . . . . ?
C28 C27 C26 C25 0.3(5) . . . . ?
C34 C33 C32 C31 -178.8(3) . . . . ?
C34 C35 C36 N10 -0.3(3) . . . . ?
C34 C35 C36 C37 179.6(3) . . . . ?
C24 N7 C28 C29 177.6(2) . . . . ?
C24 N7 C28 C27 -2.1(4) . . . . ?
C24 C25 C26 C27 -0.9(5) . . . . ?
C83 N23 C87 C86 -1.5(5) . . . . ?
C83 N23 C87 C88 179.2(3) . . . . ?
C83 C84 C85 C86 0.1(6) . . . . ?
C33 N8 C29 C28 -176.0(2) . . . . ?
C33 N8 C29 C30 0.6(4) . . . . ?
C33 C34 C35 C36 179.5(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 177.6(3) . . . . ?
C30 C29 C28 N7 -173.2(3) . . . . ?
C30 C29 C28 C27 6.5(5) . . . . ?
C19 N6 C23 C22 1.1(7) . . . . ?
C19 C18 C17 C16 179.4(3) . . . . ?
C19 C20 C21 C22 2.5(6) . . . . ?
C14 N5 C18 C19 179.0(2) . . . . ?
C14 N5 C18 C17 -0.4(4) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C56 N14 C52 C51 -179.8(2) . . . . ?
C56 N14 C52 C53 0.9(4) . . . . ?
C56 C57 C58 C59 179.5(3) . . . . ?
C56 C55 C54 C53 0.9(5) . . . . ?
C12 C11 C10 N2 179.5(3) . . . . ?
C12 C11 C10 C9 -4.4(5) . . . . ?
C13 N4 N3 Fe0A -171.75(19) . . . . ?
C13 N4 N3 C11 1.2(3) . . . . ?
C13 C14 C15 C16 177.3(3) . . . . ?
C41 N11 C37 C36 -177.8(2) . . . . ?
C41 N11 C37 C38 0.1(4) . . . . ?
C41 C42 C43 C44 -176.0(3) . . . . ?
C41 C40 C39 C38 -1.0(6) . . . . ?
C51 N13 C47 C48 -2.1(6) . . . . ?
C51 C52 C53 C54 -178.1(3) . . . . ?
C51 C50 C49 C48 -0.9(7) . . . . ?
C35 C34 C33 N8 -169.5(3) . . . . ?
C35 C34 C33 C32 9.6(5) . . . . ?
C35 C36 C37 N11 -163.8(3) . . . . ?
C35 C36 C37 C38 18.4(5) . . . . ?
C87 N23 C83 C82 -176.3(3) . . . . ?
C87 N23 C83 C84 3.2(5) . . . . ?
C87 C88 N24A C92A -164.6(6) . . . . ?
C87 C88 N24B C92B 178.7(5) . . . . ?
C87 C88 C89B C90B -178.6(7) . . . . ?
C59 C60 C61 C62 -179.2(3) . . . . ?
C58 C57 C56 N14 -166.1(3) . . . . ?
C58 C57 C56 C55 17.1(5) . . . . ?
C58 C59 C60 N17 -169.5(3) . . . . ?
C58 C59 C60 C61 9.6(5) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C5 N1 C1 C2 0.7(4) . . . . ?
C5 C6 C7 C8 174.0(3) . . . . ?
C5 C4 C3 C2 1.0(5) . . . . ?
C21 C22 C23 N6 -1.3(8) . . . . ?
C1 N1 C5 C6 177.2(2) . . . . ?
C1 N1 C5 C4 -2.0(4) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C36 N10 N9 Fe0A -161.0(2) . . . . ?
C36 N10 N9 C34 1.6(3) . . . . ?
C36 C37 C38 C39 177.1(3) . . . . ?
C7 C6 C5 N1 -166.5(3) . . . . ?
C7 C6 C5 C4 12.7(5) . . . . ?
C52 N14 C56 C57 -178.9(2) . . . . ?
C52 N14 C56 C55 -2.0(4) . . . . ?
C52 C51 C50 C49 -177.8(4) . . . . ?
C37 N11 C41 C42 -179.9(3) . . . . ?
C37 N11 C41 C40 -0.2(4) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C60 N17 C64 C63 1.2(4) . . . . ?
C60 N17 C64 C65 -176.0(2) . . . . ?
C60 C59 C58 C57 179.7(3) . . . . ?
C60 C61 C62 C63 1.1(5) . . . . ?
C80 C79 C78 C77 -177.2(3) . . . . ?
C80 C81 C82 N22 -0.6(3) . . . . ?
C80 C81 C82 C83 178.2(3) . . . . ?
C15 C14 C13 N4 -148.9(3) . . . . ?
C15 C14 C13 C12 30.9(4) . . . . ?
C55 C54 C53 C52 -1.9(5) . . . . ?
C42 N12 C46 C45 1.0(6) . . . . ?
C42 C41 C40 C39 -179.7(3) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
C64 N17 C60 C59 178.2(2) . . . . ?
C64 N17 C60 C61 -1.0(4) . . . . ?
C64 C63 C62 C61 -0.9(5) . . . . ?
C64 C65 C66 C67 -178.6(3) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C79 N20 C75 C74 -175.6(3) . . . . ?
C79 N20 C75 C76 1.0(4) . . . . ?
C79 C80 C81 C82 -178.9(3) . . . . ?
C63 C64 C65 N18 -174.3(3) . . . . ?
C63 C64 C65 C66 4.6(5) . . . . ?
C69 N18 C65 C64 178.4(3) . . . . ?
C69 N18 C65 C66 -0.5(4) . . . . ?
C81 C80 C79 N20 179.0(3) . . . . ?
C81 C80 C79 C78 -3.5(6) . . . . ?
C82 N22 N21 Fe0B -171.4(2) . . . . ?
C82 N22 N21 C80 0.7(3) . . . . ?
C82 C83 C84 C85 177.0(3) . . . . ?
C65 N18 C69 C68 0.3(5) . . . . ?
C65 C64 C63 C62 176.5(3) . . . . ?
C65 C66 C67 C68 0.4(6) . . . . ?
C17 C18 C19 N6 169.2(3) . . . . ?
C17 C18 C19 C20 -11.3(5) . . . . ?
C40 C41 C42 N12 171.8(3) . . . . ?
C40 C41 C42 C43 -10.6(5) . . . . ?
C74 N19 C70 C71 1.9(5) . . . . ?
C74 C75 C76 C77 174.5(4) . . . . ?
C74 C73 C72 C71 1.9(6) . . . . ?
C70 N19 C74 C75 177.9(3) . . . . ?
C70 N19 C74 C73 -1.8(4) . . . . ?
C50 C51 C52 N14 164.9(3) . . . . ?
C50 C51 C52 C53 -15.9(5) . . . . ?
C50 C49 C48 C47 -0.5(7) . . . . ?
C75 N20 C79 C80 177.4(2) . . . . ?
C75 N20 C79 C78 -0.3(4) . . . . ?
C75 C74 C73 C72 -179.7(3) . . . . ?
C84 C83 C82 N22 -147.2(3) . . . . ?
C84 C83 C82 C81 34.1(5) . . . . ?
C84 C85 C86 C87 1.6(7) . . . . ?
C66 C67 C68 C69 -0.6(6) . . . . ?
C47 N13 C51 C52 179.3(3) . . . . ?
C47 N13 C51 C50 0.5(5) . . . . ?
C46 N12 C42 C41 175.9(3) . . . . ?
C46 N12 C42 C43 -1.6(5) . . . . ?
C73 C74 C75 N20 -170.9(3) . . . . ?
C73 C74 C75 C76 12.9(5) . . . . ?
C73 C72 C71 C70 -1.9(6) . . . . ?
C78 C77 C76 C75 1.5(6) . . . . ?
C86 C87 C88 C89A -31.6(8) . . . . ?
C86 C87 C88 N24A 133.4(7) . . . . ?
C86 C87 C88 N24B -178.4(5) . . . . ?
C86 C87 C88 C89B -5.4(7) . . . . ?
C23 N6 C19 C18 -179.6(4) . . . . ?
C23 N6 C19 C20 0.9(6) . . . . ?
C76 C77 C78 C79 -0.7(6) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 165.2(6) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 178.4(4) . . . . ?
C88 N24B C92B C91B -0.5(11) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -5.6(11) . . . . ?
N24B C92B C91B C90B -3.8(12) . . . . ?
C89B C88 N24B C92B 5.2(9) . . . . ?
C89B C90B C91B C92B 3.2(15) . . . . ?
C91B C90B C89B C88 1.3(15) . . . . ?
