#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713868.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_7713868
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                90.75(3)
_cell_angle_beta                 95.89(3)
_cell_angle_gamma                108.69(3)
_cell_formula_units_Z            2
_cell_length_a                   14.110(3)
_cell_length_b                   14.570(3)
_cell_length_c                   24.640(5)
_cell_measurement_reflns_used    9551
_cell_measurement_temperature    220
_cell_measurement_theta_max      22.652
_cell_measurement_theta_min      1.288
_cell_volume                     4767.4(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      220
_diffrn_measured_fraction_theta_full 0.906
_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  0.0153
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.906
_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       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64671
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         22.652
_diffrn_reflns_theta_min         1.288
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.520
_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         1.490
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0055(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   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         17298
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0581
_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)+(0.1240P)²+1.1193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15322
_reflns_number_total             17298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_220k
_cod_original_cell_volume        4767.4(18)
_cod_database_code               7713868
_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 0.33414(3) 0.42695(3) 0.14967(2) 0.06284(12) Uani 1 1 d . . . . .
Fe0B Fe 0.24299(3) 0.57728(3) 0.37558(2) 0.06783(13) Uani 1 1 d . . . . .
Fe0C Fe 0.09737(3) 0.30528(3) 0.26624(2) 0.06717(13) Uani 1 1 d . . . . .
F2 F 0.1417(2) 0.05217(19) 0.43159(10) 0.1201(7) Uani 1 1 d . . . . .
F4 F 0.1766(2) 0.0281(2) 0.51957(11) 0.1307(9) Uani 1 1 d . . . . .
F9 F 0.7211(2) 0.3076(2) 0.43618(10) 0.1342(10) Uani 1 1 d D . . . .
F1 F 0.2988(2) 0.1128(2) 0.47448(14) 0.1463(10) Uani 1 1 d . . . . .
N8 N 0.33729(17) 0.54138(16) 0.11200(8) 0.0661(5) Uani 1 1 d . . . . .
F3 F 0.1831(4) 0.1772(2) 0.49231(16) 0.1868(17) Uani 1 1 d . . . . .
N7 N 0.45724(17) 0.44539(17) 0.11145(9) 0.0687(5) Uani 1 1 d . . . . .
F11A F 0.6118(6) 0.2741(4) 0.3608(3) 0.133(3) Uani 0.6 1 d D . P A 1
F15A F 0.5727(4) 0.1808(4) 0.1300(2) 0.213(2) Uani 1 1 d . . . . .
N1 N 0.24432(18) 0.32931(17) 0.09405(9) 0.0712(5) Uani 1 1 d . . . . .
N2 N 0.34162(17) 0.31119(15) 0.18242(9) 0.0672(5) Uani 1 1 d . . . . .
N14 N 0.16480(18) 0.19472(16) 0.27731(10) 0.0732(6) Uani 1 1 d . . . . .
N4 N 0.47222(17) 0.56905(16) 0.24235(9) 0.0676(5) Uani 1 1 d . . . . .
H4 H 0.464935 0.623323 0.231696 0.081 Uiso 1 1 calc R U . . .
N15 N 0.22256(17) 0.37049(16) 0.32736(9) 0.0665(5) Uani 1 1 d . . . . .
F13A F 0.7238(7) 0.2417(6) 0.1065(5) 0.196(4) Uani 0.7 1 d D . P B 1
N3 N 0.42338(17) 0.48238(16) 0.21732(9) 0.0660(5) Uani 1 1 d . . . . .
N22 N 0.35180(18) 0.68907(16) 0.28122(9) 0.0701(5) Uani 1 1 d . . . . .
H22 H 0.413137 0.691262 0.292159 0.084 Uiso 1 1 calc R U . . .
N11 N -0.03120(17) 0.35064(17) 0.25375(10) 0.0725(5) Uani 1 1 d . . . . .
N5 N 0.55993(18) 0.72111(17) 0.32423(9) 0.0714(5) Uani 1 1 d . . . . .
N16 N 0.27218(16) 0.45675(16) 0.35333(9) 0.0660(5) Uani 1 1 d . . . . .
F14A F 0.6535(5) 0.0815(3) 0.0989(3) 0.161(2) Uani 0.7 1 d D . P B 1
N10 N 0.13164(17) 0.40267(16) 0.20078(9) 0.0659(5) Uani 1 1 d . . . . .
N18 N 0.2618(2) 0.70698(18) 0.41195(10) 0.0787(6) Uani 1 1 d . . . . .
N9 N 0.21006(17) 0.44948(16) 0.17323(9) 0.0652(5) Uani 1 1 d . . . . .
F10A F 0.5917(5) 0.3608(7) 0.4315(2) 0.146(3) Uani 0.6 1 d D . P A 1
N17 N 0.37518(18) 0.60504(18) 0.41290(9) 0.0719(5) Uani 1 1 d . . . . .
N19 N 0.1678(2) 0.50195(18) 0.43277(11) 0.0802(6) Uani 1 1 d . . . . .
N21 N 0.27180(18) 0.64283(17) 0.30642(9) 0.0702(5) Uani 1 1 d . . . . .
F12A F 0.7103(3) 0.4190(4) 0.3776(3) 0.1339(16) Uani 0.6 1 d D . P A 1
N23 N 0.4799(2) 0.75454(19) 0.19787(10) 0.0816(6) Uani 1 1 d . . . . .
N20 N 0.11008(18) 0.55959(19) 0.34344(11) 0.0790(6) Uani 1 1 d . . . . .
N12 N -0.00309(19) 0.23870(19) 0.33147(11) 0.0808(6) Uani 1 1 d . . . . .
N13 N 0.0089(2) 0.17803(19) 0.20565(12) 0.0840(7) Uani 1 1 d . . . . .
N26 N -0.1239(3) 0.5048(3) 0.04077(17) 0.1233(12) Uani 1 1 d . . . . .
C11 C 0.4548(2) 0.4174(2) 0.24719(11) 0.0683(6) Uani 1 1 d . . . . .
C6 C 0.2938(2) 0.2253(2) 0.15556(13) 0.0765(7) Uani 1 1 d . . . . .
C10 C 0.4084(2) 0.3180(2) 0.22663(11) 0.0693(6) Uani 1 1 d . . . . .
C29 C 0.4143(2) 0.5833(2) 0.08293(11) 0.0736(6) Uani 1 1 d . . . . .
N6 N 0.4916(3) 0.8749(2) 0.32370(16) 0.1127(11) Uani 1 1 d . . . . .
C18 C 0.6177(2) 0.8022(2) 0.35377(12) 0.0759(7) Uani 1 1 d . . . . .
C28 C 0.4857(2) 0.5291(2) 0.08386(11) 0.0726(6) Uani 1 1 d . . . . .
C34 C 0.1847(2) 0.5195(2) 0.14481(11) 0.0690(6) Uani 1 1 d . . . . .
C24 C 0.5163(2) 0.3890(2) 0.11272(12) 0.0768(7) Uani 1 1 d . . . . .
H24 H 0.497077 0.330532 0.130736 0.092 Uiso 1 1 calc R U . . .
C9 C 0.4307(3) 0.2365(2) 0.24540(13) 0.0818(8) Uani 1 1 d . . . . .
H9 H 0.478120 0.241308 0.275937 0.098 Uiso 1 1 calc R U . . .
C83 C 0.4019(3) 0.7856(2) 0.20191(13) 0.0817(8) Uani 1 1 d . . . . .
C33 C 0.2608(2) 0.5776(2) 0.11285(11) 0.0705(6) Uani 1 1 d . . . . .
C57 C 0.2768(2) 0.3098(2) 0.34093(11) 0.0709(6) Uani 1 1 d . . . . .
C30 C 0.4165(3) 0.6653(2) 0.05421(13) 0.0828(8) Uani 1 1 d . . . . .
H30 H 0.470105 0.694360 0.033760 0.099 Uiso 1 1 calc R U . . .
C19 C 0.5750(2) 0.8835(2) 0.35679(13) 0.0786(7) Uani 1 1 d . . . . .
C14 C 0.5964(2) 0.6468(2) 0.32019(11) 0.0727(6) Uani 1 1 d . . . . .
C56 C 0.2384(2) 0.2102(2) 0.31844(12) 0.0759(7) Uani 1 1 d . . . . .
C12 C 0.5251(2) 0.4650(2) 0.29007(11) 0.0728(6) Uani 1 1 d . . . . .
H12 H 0.559442 0.437197 0.316272 0.087 Uiso 1 1 calc R U . . .
C32 C 0.2606(3) 0.6607(2) 0.08508(13) 0.0817(8) Uani 1 1 d . . . . .
H32 H 0.207677 0.686400 0.086347 0.098 Uiso 1 1 calc R U . . .
C13 C 0.5345(2) 0.5616(2) 0.28641(11) 0.0703(6) Uani 1 1 d . . . . .
C27 C 0.5742(3) 0.5581(3) 0.05970(14) 0.0880(8) Uani 1 1 d . . . . .
H27 H 0.593129 0.616873 0.041939 0.106 Uiso 1 1 calc R U . . .
C96 C -0.1065(3) 0.4354(3) 0.03900(16) 0.1001(10) Uani 1 1 d . . . . .
C41 C -0.1131(2) 0.3076(2) 0.27889(13) 0.0776(7) Uani 1 1 d . . . . .
C51 C 0.0413(3) 0.1002(2) 0.20843(16) 0.0882(9) Uani 1 1 d . . . . .
C31 C 0.3394(3) 0.7034(2) 0.05607(13) 0.0902(9) Uani 1 1 d . . . . .
H31 H 0.340895 0.759409 0.037185 0.108 Uiso 1 1 calc R U . . .
C35 C 0.0888(2) 0.5175(2) 0.15223(11) 0.0733(6) Uani 1 1 d . . . . .
H35 H 0.052940 0.556976 0.136865 0.088 Uiso 1 1 calc R U . . .
C87 C 0.5553(3) 0.8062(3) 0.16911(15) 0.0965(10) Uani 1 1 d . . . . .
C59 C 0.3578(2) 0.4499(2) 0.38207(11) 0.0715(6) Uani 1 1 d . . . . .
C58 C 0.3620(2) 0.3566(2) 0.37547(12) 0.0760(7) Uani 1 1 d . . . . .
H58 H 0.411512 0.331410 0.391002 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6192(3) 0.9637(3) 0.39237(15) 0.0925(9) Uani 1 1 d . . . . .
H20 H 0.676302 0.967500 0.416752 0.111 Uiso 1 1 calc R U . . .
C5 C 0.2302(2) 0.2356(2) 0.10650(13) 0.0776(7) Uani 1 1 d . . . . .
C21 C 0.5784(3) 1.0374(3) 0.39147(16) 0.0987(10) Uani 1 1 d . . . . .
H21 H 0.608892 1.093449 0.414411 0.118 Uiso 1 1 calc R U . . .
C1 C 0.1942(2) 0.3472(2) 0.04849(13) 0.0802(7) Uani 1 1 d . . . . .
H1 H 0.204646 0.411906 0.039381 0.096 Uiso 1 1 calc R U . . .
C36 C 0.0577(2) 0.4441(2) 0.18735(11) 0.0709(6) Uani 1 1 d . . . . .
C7 C 0.3114(3) 0.1410(2) 0.17304(14) 0.0871(8) Uani 1 1 d . . . . .
H7 H 0.276811 0.080550 0.154838 0.105 Uiso 1 1 calc R U . . .
C52 C 0.1205(3) 0.1061(2) 0.25326(14) 0.0825(8) Uani 1 1 d . . . . .
C37 C -0.0367(2) 0.4052(2) 0.21130(12) 0.0744(7) Uani 1 1 d . . . . .
C25 C 0.6054(3) 0.4146(3) 0.08816(14) 0.0892(9) Uani 1 1 d . . . . .
H25 H 0.645306 0.373707 0.089556 0.107 Uiso 1 1 calc R U . . .
C60 C 0.4213(2) 0.5364(2) 0.41251(11) 0.0738(7) Uani 1 1 d . . . . .
F16A F 0.5950(7) 0.1751(7) 0.0468(3) 0.237(4) Uani 0.7 1 d D . P B 1
C80 C 0.1915(2) 0.6556(2) 0.27671(12) 0.0788(7) Uani 1 1 d . . . . .
C61 C 0.5172(2) 0.5551(3) 0.44017(13) 0.0876(9) Uani 1 1 d . . . . .
H61 H 0.549422 0.507758 0.440223 0.105 Uiso 1 1 calc R U . . .
C15 C 0.6896(2) 0.6497(3) 0.34666(14) 0.0867(8) Uani 1 1 d . . . . .
H15 H 0.712481 0.596071 0.344242 0.104 Uiso 1 1 calc R U . . .
C8 C 0.3810(3) 0.1489(2) 0.21772(15) 0.0921(9) Uani 1 1 d . . . . .
H8 H 0.394956 0.093016 0.229624 0.111 Uiso 1 1 calc R U . . .
C55 C 0.2704(3) 0.1349(3) 0.33861(15) 0.0902(9) Uani 1 1 d . . . . .
H55 H 0.321791 0.146148 0.367778 0.108 Uiso 1 1 calc R U . . .
C42 C -0.0945(2) 0.2504(2) 0.32565(14) 0.0797(7) Uani 1 1 d . . . . .
C54 C 0.2239(3) 0.0427(3) 0.31431(17) 0.1010(11) Uani 1 1 d . . . . .
H54 H 0.243104 -0.009688 0.327619 0.121 Uiso 1 1 calc R U . . .
C64 C 0.4204(2) 0.6906(2) 0.44053(12) 0.0799(7) Uani 1 1 d . . . . .
C43 C -0.1634(2) 0.2140(3) 0.36262(14) 0.0868(8) Uani 1 1 d . . . . .
H43 H -0.227219 0.221921 0.357606 0.104 Uiso 1 1 calc R U . . .
C2 C 0.1270(3) 0.2731(3) 0.01424(15) 0.0940(9) Uani 1 1 d . . . . .
H2 H 0.093177 0.287390 -0.017750 0.113 Uiso 1 1 calc R U . . .
C38 C -0.1278(3) 0.4190(3) 0.19147(14) 0.0913(9) Uani 1 1 d . . . . .
H38 H -0.131215 0.457683 0.161587 0.110 Uiso 1 1 calc R U . . .
C79 C 0.0965(3) 0.6079(3) 0.29825(14) 0.0857(8) Uani 1 1 d . . . . .
C63 C 0.5161(3) 0.7120(3) 0.46827(13) 0.0937(10) Uani 1 1 d . . . . .
H63 H 0.547625 0.772108 0.487375 0.112 Uiso 1 1 calc R U . . .
C26 C 0.6340(3) 0.4997(3) 0.06201(15) 0.0959(10) Uani 1 1 d . . . . .
H26 H 0.694266 0.518300 0.045701 0.115 Uiso 1 1 calc R U . . .
C69 C 0.1956(3) 0.7557(2) 0.40930(15) 0.0910(9) Uani 1 1 d . . . . .
H69 H 0.130636 0.725667 0.391199 0.109 Uiso 1 1 calc R U . . .
C81 C 0.2237(3) 0.7128(2) 0.23266(13) 0.0844(8) Uani 1 1 d . . . . .
H81 H 0.183545 0.733654 0.205985 0.101 Uiso 1 1 calc R U . . .
C62 C 0.5641(3) 0.6432(3) 0.46726(14) 0.0929(9) Uani 1 1 d . . . . .
H62 H 0.629452 0.656888 0.485303 0.111 Uiso 1 1 calc R U . . .
C82 C 0.3254(3) 0.7321(2) 0.23651(12) 0.0767(7) Uani 1 1 d . . . . .
C53 C 0.1501(3) 0.0273(3) 0.27095(18) 0.0988(10) Uani 1 1 d . . . . .
H53 H 0.120279 -0.034650 0.253572 0.119 Uiso 1 1 calc R U . . .
C4 C 0.1628(3) 0.1590(3) 0.07430(16) 0.0941(9) Uani 1 1 d . . . . .
H4A H 0.152643 0.094637 0.083988 0.113 Uiso 1 1 calc R U . . .
N25 N 0.3681(5) 0.2123(5) 0.0064(3) 0.192(3) Uani 1 1 d . . . . .
C65 C 0.3549(3) 0.7503(2) 0.43868(12) 0.0825(8) Uani 1 1 d . . . . .
C17 C 0.7115(3) 0.8093(3) 0.37974(15) 0.0886(8) Uani 1 1 d . . . . .
H17 H 0.750771 0.866714 0.399668 0.106 Uiso 1 1 calc R U . . .
C3 C 0.1108(3) 0.1787(3) 0.02784(17) 0.1022(10) Uani 1 1 d . . . . .
H3 H 0.064580 0.127704 0.005594 0.123 Uiso 1 1 calc R U . . .
C44 C -0.1382(3) 0.1665(3) 0.40642(16) 0.0936(9) Uani 1 1 d . . . . .
H44 H -0.184190 0.142022 0.431875 0.112 Uiso 1 1 calc R U . . .
C40 C -0.2053(3) 0.3197(3) 0.26089(17) 0.0979(10) Uani 1 1 d . . . . .
H40 H -0.262418 0.290500 0.278807 0.117 Uiso 1 1 calc R U . . .
C74 C 0.0650(3) 0.4728(2) 0.42045(15) 0.0883(9) Uani 1 1 d . . . . .
C70 C 0.2057(3) 0.4718(3) 0.47833(14) 0.0917(9) Uani 1 1 d . . . . .
H70 H 0.275899 0.493623 0.487669 0.110 Uiso 1 1 calc R U . . .
C50 C 0.0024(3) 0.0224(3) 0.17030(19) 0.1071(12) Uani 1 1 d . . . . .
H50 H 0.024839 -0.031725 0.173063 0.129 Uiso 1 1 calc R U . . .
C75 C 0.0326(2) 0.5131(3) 0.37134(16) 0.0907(10) Uani 1 1 d . . . . .
C16 C 0.7471(3) 0.7329(3) 0.37640(16) 0.0955(9) Uani 1 1 d . . . . .
H16 H 0.810541 0.737187 0.394339 0.115 Uiso 1 1 calc R U . . .
C39 C -0.2114(3) 0.3748(3) 0.21659(16) 0.1029(11) Uani 1 1 d . . . . .
H39 H -0.273429 0.382054 0.203562 0.123 Uiso 1 1 calc R U . . .
C84 C 0.3902(3) 0.8670(3) 0.17576(17) 0.1036(11) Uani 1 1 d . . . . .
H84 H 0.333071 0.886091 0.178205 0.124 Uiso 1 1 calc R U . . .
C49 C -0.0686(4) 0.0254(3) 0.1288(2) 0.1199(14) Uani 1 1 d . . . . .
H49 H -0.093637 -0.026107 0.102255 0.144 Uiso 1 1 calc R U . . .
C22 C 0.4942(3) 1.0296(3) 0.35757(19) 0.1085(12) Uani 1 1 d . . . . .
H22A H 0.465155 1.079387 0.356265 0.130 Uiso 1 1 calc R U . . .
C66 C 0.3834(4) 0.8442(3) 0.46295(16) 0.1052(11) Uani 1 1 d . . . . .
H66 H 0.448295 0.872839 0.481336 0.126 Uiso 1 1 calc R U . . .
C95 C -0.0842(4) 0.3465(4) 0.0390(2) 0.1249(14) Uani 1 1 d . . . . .
H95A H -0.071446 0.330930 0.002669 0.187 Uiso 1 1 calc R U . . .
H95B H -0.140854 0.294921 0.049896 0.187 Uiso 1 1 calc R U . . .
H95C H -0.024950 0.353412 0.064587 0.187 Uiso 1 1 calc R U . . .
C47 C -0.0627(3) 0.1769(3) 0.16551(17) 0.1000(10) Uani 1 1 d . . . . .
H47 H -0.086904 0.229970 0.164298 0.120 Uiso 1 1 calc R U . . .
C48 C -0.1035(3) 0.1034(3) 0.1256(2) 0.1152(13) Uani 1 1 d . . . . .
H48 H -0.152901 0.106476 0.097695 0.138 Uiso 1 1 calc R U . . .
C46 C 0.0202(3) 0.1935(3) 0.37450(16) 0.0942(10) Uani 1 1 d . . . . .
H46 H 0.084749 0.187098 0.379399 0.113 Uiso 1 1 calc R U . . .
C85 C 0.4671(5) 0.9178(3) 0.1462(2) 0.1268(16) Uani 1 1 d . . . . .
H85 H 0.463231 0.973087 0.128114 0.152 Uiso 1 1 calc R U . . .
C67 C 0.3149(4) 0.8936(3) 0.45949(18) 0.1133(13) Uani 1 1 d . . . . .
H67 H 0.332655 0.956720 0.475285 0.136 Uiso 1 1 calc R U . . .
C94 C 0.3633(5) 0.1342(6) 0.0136(3) 0.1442(19) Uani 1 1 d . . . . .
C73 C 0.0018(3) 0.4104(3) 0.4541(2) 0.1121(14) Uani 1 1 d . . . . .
H73 H -0.068534 0.390273 0.445527 0.135 Uiso 1 1 calc R U . . .
C77 C -0.0779(3) 0.5634(4) 0.3069(2) 0.1246(17) Uani 1 1 d . . . . .
H77 H -0.142677 0.564938 0.294676 0.150 Uiso 1 1 calc R U . . .
C78 C 0.0024(3) 0.6113(4) 0.27866(18) 0.1093(13) Uani 1 1 d . . . . .
H78 H -0.006869 0.644970 0.247312 0.131 Uiso 1 1 calc R U . . .
C68 C 0.2194(4) 0.8493(3) 0.43243(17) 0.1087(12) Uani 1 1 d . . . . .
H68 H 0.171525 0.881829 0.429731 0.130 Uiso 1 1 calc R U . . .
C86 C 0.5495(4) 0.8870(3) 0.1434(2) 0.1209(14) Uani 1 1 d . . . . .
H86 H 0.602063 0.921941 0.123690 0.145 Uiso 1 1 calc R U . . .
C23 C 0.4531(4) 0.9470(3) 0.3255(2) 0.1309(18) Uani 1 1 d . . . . .
H23 H 0.393155 0.940229 0.302936 0.157 Uiso 1 1 calc R U . . .
C72 C 0.0447(4) 0.3789(3) 0.5004(2) 0.1186(15) Uani 1 1 d . . . . .
H72 H 0.003698 0.336333 0.523279 0.142 Uiso 1 1 calc R U . . .
C45 C -0.0457(3) 0.1550(3) 0.41281(17) 0.0982(10) Uani 1 1 d . . . . .
H45 H -0.026948 0.121838 0.442336 0.118 Uiso 1 1 calc R U . . .
C76 C -0.0642(3) 0.5134(4) 0.3529(2) 0.1154(14) Uani 1 1 d . . . . .
H76 H -0.119270 0.480194 0.371405 0.138 Uiso 1 1 calc R U . . .
C71 C 0.1458(4) 0.4097(3) 0.51231(18) 0.1108(12) Uani 1 1 d . . . . .
H71 H 0.175316 0.389015 0.543692 0.133 Uiso 1 1 calc R U . . .
B3 B 0.6548(3) 0.3371(3) 0.40328(15) 0.0834(9) Uani 1 1 d D . . . .
C92A C 0.7792(8) 0.7263(12) 0.2117(6) 0.164(4) Uani 0.3 1 d DG U P C 1
H92A H 0.810183 0.706730 0.243003 0.197 Uiso 0.3 1 calc R U P C 1
C91A C 0.8261(7) 0.7410(13) 0.1641(7) 0.162(5) Uani 0.3 1 d DG U P C 1
H91A H 0.888730 0.731434 0.163255 0.195 Uiso 0.3 1 calc R U P C 1
C90A C 0.7804(9) 0.7699(14) 0.1178(5) 0.151(6) Uani 0.3 1 d DG U P C 1
H90A H 0.812052 0.779909 0.085622 0.182 Uiso 0.3 1 calc R U P C 1
C89A C 0.6878(7) 0.7841(10) 0.1191(3) 0.148(7) Uani 0.3 1 d DG U P C 1
H89A H 0.656827 0.803681 0.087736 0.177 Uiso 0.3 1 calc R U P C 1
C88 C 0.6409(3) 0.7694(3) 0.16663(17) 0.1026(11) Uani 1 1 d DG . . . .
N24A N 0.6866(7) 0.7405(9) 0.2129(3) 0.160(5) Uani 0.3 1 d DG U P C 1
B1 B 0.1973(4) 0.0942(3) 0.47994(19) 0.0973(11) Uani 1 1 d . . . . .
C93 C 0.3563(6) 0.0354(6) 0.0222(4) 0.199(3) Uani 1 1 d . . . . .
H93A H 0.309018 -0.006392 -0.006218 0.298 Uiso 1 1 calc R U . . .
H93B H 0.333189 0.017711 0.057574 0.298 Uiso 1 1 calc R U . . .
H93C H 0.422033 0.028040 0.021231 0.298 Uiso 1 1 calc R U . . .
B4 B 0.6386(5) 0.1686(4) 0.1000(3) 0.1170(15) Uani 1 1 d D . . . .
N28A N 0.0065(10) 0.8056(8) 0.3345(7) 0.244(5) Uani 0.7 1 d D U P D 1
C100 C -0.0230(10) 0.8655(9) 0.3442(8) 0.202(4) Uani 0.7 1 d D U P D 1
C99A C -0.0438(8) 0.9500(8) 0.3607(6) 0.205(4) Uani 0.7 1 d D U P D 1
H99A H -0.081225 0.970048 0.330473 0.307 Uiso 0.7 1 calc R U P D 1
H99B H 0.018951 1.001640 0.371494 0.307 Uiso 0.7 1 calc R U P D 1
H99C H -0.083456 0.936174 0.391287 0.307 Uiso 0.7 1 calc R U P D 1
N27B N 0.7936(12) 0.9844(13) 0.2621(7) 0.258(8) Uani 0.7 1 d D U P E 1
C98B C 0.7373(12) 1.0240(10) 0.2545(6) 0.175(4) Uani 0.7 1 d D U P E 1
C97B C 0.6604(11) 1.0684(10) 0.2451(5) 0.237(6) Uani 0.7 1 d D U P E 1
H97A H 0.628207 1.052547 0.207939 0.356 Uiso 0.7 1 calc R U P E 1
H97B H 0.690226 1.138222 0.250672 0.356 Uiso 0.7 1 calc R U P E 1
H97C H 0.610643 1.044495 0.270411 0.356 Uiso 0.7 1 calc R U P E 1
N27A N 0.922(2) 0.841(2) 0.2789(14) 0.239(11) Uani 0.3 1 d D U P F 2
C98A C 0.876(2) 0.893(2) 0.2771(13) 0.189(10) Uani 0.3 1 d D U P F 2
C97A C 0.851(3) 0.981(2) 0.2865(16) 0.220(14) Uani 0.3 1 d D U P F 2
H97D H 0.837423 1.008005 0.251676 0.331 Uiso 0.3 1 calc R U P F 2
H97E H 0.906304 1.028825 0.308366 0.331 Uiso 0.3 1 calc R U P F 2
H97F H 0.791015 0.966075 0.305575 0.331 Uiso 0.3 1 calc R U P F 2
F13B F 0.6863(13) 0.1315(13) 0.1457(7) 0.205(6) Uani 0.3 1 d D U P B 2
F11B F 0.6542(11) 0.3183(12) 0.3509(4) 0.161(5) Uani 0.4 1 d D U P A 2
F10B F 0.5576(6) 0.2663(7) 0.4081(5) 0.160(3) Uani 0.4 1 d D U P A 2
F12B F 0.6406(11) 0.4155(7) 0.4166(5) 0.174(5) Uani 0.4 1 d D U P A 2
F16B F 0.7053(14) 0.2398(12) 0.0808(7) 0.152(7) Uani 0.3 1 d D U P B 2
F14B F 0.5942(15) 0.1014(13) 0.0652(8) 0.200(6) Uani 0.3 1 d D U P B 2
F5A F 0.1654(6) 0.9007(5) 0.1460(3) 0.176(3) Uani 0.7 1 d . . P G 1
F6A F 0.0335(3) 0.8792(3) 0.08424(15) 0.197(2) Uani 1 1 d D . . . .
F8A F 0.0679(7) 0.7528(6) 0.1170(5) 0.198(4) Uani 0.7 1 d D . P G 1
F7A F 0.1665(6) 0.8359(6) 0.0631(3) 0.209(3) Uani 0.7 1 d D . P G 1
B2A B 0.1041(5) 0.8453(5) 0.1045(3) 0.137(2) Uani 1 1 d . . . . .
C99B C -0.0108(13) 0.7729(16) 0.3877(10) 0.143(6) Uani 0.3 1 d D U P H 2
H99D H -0.051767 0.744452 0.353832 0.215 Uiso 0.3 1 calc R U P H 2
H99E H -0.036069 0.733125 0.417668 0.215 Uiso 0.3 1 calc R U P H 2
H99F H 0.058392 0.776294 0.385152 0.215 Uiso 0.3 1 calc R U P H 2
C1A C -0.014(2) 0.8469(19) 0.3951(14) 0.197(8) Uani 0.3 1 d D U P H 2
N28B N -0.044(3) 0.876(2) 0.4470(13) 0.291(11) Uani 0.3 1 d D U P H 2
F7B F 0.0657(11) 0.8202(11) 0.1650(6) 0.162(4) Uani 0.3 1 d D U P G 2
F6B F 0.1829(12) 0.9171(13) 0.1114(8) 0.196(8) Uani 0.3 1 d D U P G 2
F8B F 0.0936(16) 0.7623(12) 0.0866(8) 0.167(7) Uani 0.3 1 d D U P G 2
N24B N 0.6384(4) 0.6874(4) 0.1921(3) 0.1185(17) Uani 0.7 1 d D U P C 2
C92B C 0.7136(5) 0.6489(6) 0.1896(3) 0.1226(18) Uani 0.7 1 d D U P C 2
H92B H 0.708476 0.591467 0.207778 0.147 Uiso 0.7 1 calc R U P C 2
C90B C 0.7942(7) 0.7629(9) 0.1355(5) 0.147(2) Uani 0.7 1 d D U P C 2
H90B H 0.848068 0.789304 0.114847 0.177 Uiso 0.7 1 calc R U P C 2
C89B C 0.7213(6) 0.8066(6) 0.1348(4) 0.136(3) Uani 0.7 1 d D U P C 2
H89B H 0.724799 0.860348 0.113467 0.163 Uiso 0.7 1 calc R U P C 2
C91B C 0.7933(5) 0.6860(6) 0.1635(3) 0.1201(19) Uani 0.7 1 d D U P C 2
H91B H 0.846078 0.659557 0.164742 0.144 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 80.05(10) . . ?
N8 Fe0A N1 98.50(10) . . ?
N8 Fe0A N3 101.37(10) . . ?
N8 Fe0A N9 79.80(9) . . ?
N7 Fe0A N9 159.83(9) . . ?
N1 Fe0A N7 94.07(10) . . ?
N1 Fe0A N9 88.04(10) . . ?
N2 Fe0A N8 173.76(9) . . ?
N2 Fe0A N7 93.86(10) . . ?
N2 Fe0A N1 80.47(10) . . ?
N2 Fe0A N3 79.67(10) . . ?
N2 Fe0A N9 106.26(9) . . ?
N3 Fe0A N7 88.48(9) . . ?
N3 Fe0A N1 160.11(9) . . ?
N3 Fe0A N9 96.33(9) . . ?
N18 Fe0B N16 159.91(11) . . ?
N17 Fe0B N16 80.39(10) . . ?
N17 Fe0B N18 79.52(11) . . ?
N17 Fe0B N19 97.56(11) . . ?
N17 Fe0B N21 101.61(10) . . ?
N19 Fe0B N16 87.53(10) . . ?
N19 Fe0B N18 94.62(10) . . ?
N19 Fe0B N21 160.82(11) . . ?
N21 Fe0B N16 95.92(9) . . ?
N21 Fe0B N18 88.58(10) . . ?
N20 Fe0B N16 105.21(10) . . ?
N20 Fe0B N18 94.85(11) . . ?
N20 Fe0B N17 174.09(10) . . ?
N20 Fe0B N19 80.99(12) . . ?
N20 Fe0B N21 79.90(11) . . ?
N14 Fe0C N15 77.17(9) . . ?
N14 Fe0C N10 120.85(9) . . ?
N14 Fe0C N12 88.38(9) . . ?
N14 Fe0C N13 72.52(10) . . ?
N15 Fe0C N12 91.14(9) . . ?
N15 Fe0C N13 149.58(9) . . ?
N11 Fe0C N14 151.17(10) . . ?
N11 Fe0C N15 123.80(9) . . ?
N11 Fe0C N10 77.14(9) . . ?
N11 Fe0C N12 72.97(9) . . ?
N11 Fe0C N13 85.60(10) . . ?
N10 Fe0C N15 102.06(9) . . ?
N10 Fe0C N12 149.80(9) . . ?
N10 Fe0C N13 91.34(10) . . ?
N12 Fe0C N13 90.58(11) . . ?
C29 N8 Fe0A 119.66(19) . . ?
C29 N8 C33 120.3(2) . . ?
C33 N8 Fe0A 119.99(18) . . ?
C28 N7 Fe0A 114.30(18) . . ?
C24 N7 Fe0A 127.7(2) . . ?
C24 N7 C28 117.8(2) . . ?
C5 N1 Fe0A 114.6(2) . . ?
C1 N1 Fe0A 126.6(2) . . ?
C1 N1 C5 118.7(3) . . ?
C6 N2 Fe0A 119.1(2) . . ?
C6 N2 C10 120.7(2) . . ?
C10 N2 Fe0A 119.13(18) . . ?
C56 N14 Fe0C 116.39(19) . . ?
C56 N14 C52 120.9(3) . . ?
C52 N14 Fe0C 120.9(2) . . ?
N3 N4 H4 124.3 . . ?
N3 N4 C13 111.3(2) . . ?
C13 N4 H4 124.3 . . ?
N16 N15 Fe0C 140.00(17) . . ?
N16 N15 C57 107.2(2) . . ?
C57 N15 Fe0C 112.32(19) . . ?
N4 N3 Fe0A 139.18(17) . . ?
N4 N3 C11 105.6(2) . . ?
C11 N3 Fe0A 114.86(18) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.4(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.5(2) . . ?
C37 N11 Fe0C 117.03(18) . . ?
C37 N11 C41 120.6(2) . . ?
C14 N5 C18 118.2(3) . . ?
N15 N16 Fe0B 138.01(17) . . ?
N15 N16 C59 108.0(2) . . ?
C59 N16 Fe0B 112.01(19) . . ?
N9 N10 Fe0C 140.04(17) . . ?
N9 N10 C36 106.5(2) . . ?
C36 N10 Fe0C 112.37(18) . . ?
C69 N18 Fe0B 127.0(2) . . ?
C69 N18 C65 118.5(3) . . ?
C65 N18 Fe0B 114.3(2) . . ?
N10 N9 Fe0A 137.96(16) . . ?
N10 N9 C34 107.7(2) . . ?
C34 N9 Fe0A 112.50(17) . . ?
C60 N17 Fe0B 119.3(2) . . ?
C64 N17 Fe0B 120.0(2) . . ?
C64 N17 C60 120.6(3) . . ?
C74 N19 Fe0B 113.9(2) . . ?
C70 N19 Fe0B 127.4(2) . . ?
C70 N19 C74 118.5(3) . . ?
N22 N21 Fe0B 138.34(18) . . ?
N22 N21 C80 106.1(2) . . ?
C80 N21 Fe0B 115.1(2) . . ?
C83 N23 C87 119.0(3) . . ?
C79 N20 Fe0B 118.9(2) . . ?
C75 N20 Fe0B 118.6(3) . . ?
C75 N20 C79 121.5(3) . . ?
C42 N12 Fe0C 115.0(2) . . ?
C46 N12 Fe0C 126.9(2) . . ?
C46 N12 C42 118.0(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 110.2(2) . . ?
C12 C11 C10 136.0(2) . . ?
N2 C6 C5 111.6(2) . . ?
N2 C6 C7 120.9(3) . . ?
C7 C6 C5 127.4(3) . . ?
N2 C10 C11 111.4(2) . . ?
N2 C10 C9 121.0(3) . . ?
C9 C10 C11 127.4(3) . . ?
N8 C29 C28 112.0(2) . . ?
N8 C29 C30 120.4(3) . . ?
C30 C29 C28 127.5(3) . . ?
C23 N6 C19 117.5(3) . . ?
N5 C18 C19 116.6(3) . . ?
N5 C18 C17 121.5(3) . . ?
C17 C18 C19 121.8(3) . . ?
N7 C28 C29 113.6(2) . . ?
N7 C28 C27 122.0(3) . . ?
C27 C28 C29 124.4(3) . . ?
N9 C34 C33 115.3(2) . . ?
N9 C34 C35 111.0(2) . . ?
C35 C34 C33 133.7(2) . . ?
N7 C24 H24 118.9 . . ?
N7 C24 C25 122.1(3) . . ?
C25 C24 H24 118.9 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.8(3) . . ?
C8 C9 H9 121.1 . . ?
N23 C83 C82 117.6(3) . . ?
N23 C83 C84 123.4(3) . . ?
C84 C83 C82 119.0(3) . . ?
N8 C33 C34 111.1(2) . . ?
N8 C33 C32 121.2(3) . . ?
C32 C33 C34 127.7(3) . . ?
N15 C57 C56 118.4(3) . . ?
N15 C57 C58 111.0(3) . . ?
C58 C57 C56 130.5(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
N6 C19 C18 116.7(3) . . ?
N6 C19 C20 121.4(3) . . ?
C20 C19 C18 121.9(3) . . ?
N5 C14 C13 117.3(3) . . ?
N5 C14 C15 122.3(3) . . ?
C15 C14 C13 120.3(3) . . ?
N14 C56 C57 114.0(2) . . ?
N14 C56 C55 121.4(3) . . ?
C55 C56 C57 124.4(3) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 C11 105.6(2) . . ?
C13 C12 H12 127.2 . . ?
C33 C32 H32 120.9 . . ?
C31 C32 C33 118.2(3) . . ?
C31 C32 H32 120.9 . . ?
N4 C13 C14 121.4(3) . . ?
N4 C13 C12 107.3(3) . . ?
C12 C13 C14 131.3(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27 120.5 . . ?
N26 C96 C95 177.7(5) . . ?
N11 C41 C42 114.1(3) . . ?
N11 C41 C40 120.3(3) . . ?
C40 C41 C42 125.6(3) . . ?
N13 C51 C52 115.0(3) . . ?
N13 C51 C50 121.1(4) . . ?
C50 C51 C52 123.8(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C34 C35 H35 128.1 . . ?
C36 C35 C34 103.7(2) . . ?
C36 C35 H35 128.1 . . ?
N23 C87 C86 120.6(4) . . ?
N23 C87 C88 116.8(3) . . ?
C86 C87 C88 122.6(4) . . ?
N16 C59 C58 109.9(3) . . ?
N16 C59 C60 115.9(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 113.6(3) . . ?
N1 C5 C4 121.6(3) . . ?
C4 C5 C6 124.8(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
N10 C36 C37 117.6(2) . . ?
C35 C36 N10 111.0(2) . . ?
C35 C36 C37 131.4(2) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
N14 C52 C51 114.8(3) . . ?
N14 C52 C53 120.7(3) . . ?
C53 C52 C51 124.6(3) . . ?
N11 C37 C36 114.0(2) . . ?
N11 C37 C38 121.2(3) . . ?
C38 C37 C36 124.8(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
N17 C60 C59 111.0(2) . . ?
N17 C60 C61 120.0(3) . . ?
C61 C60 C59 129.0(3) . . ?
N21 C80 C79 113.4(3) . . ?
N21 C80 C81 109.5(3) . . ?
C81 C80 C79 137.1(3) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 C60 119.3(3) . . ?
C62 C61 H61 120.4 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C56 C55 H55 121.0 . . ?
C54 C55 C56 118.0(4) . . ?
C54 C55 H55 121.0 . . ?
N12 C42 C41 115.3(3) . . ?
N12 C42 C43 121.3(3) . . ?
C43 C42 C41 123.3(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
N17 C64 C63 121.0(3) . . ?
N17 C64 C65 111.5(3) . . ?
C63 C64 C65 127.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.2 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.4(3) . . ?
C39 C38 H38 120.8 . . ?
N20 C79 C80 111.5(3) . . ?
N20 C79 C78 121.3(4) . . ?
C78 C79 C80 127.1(4) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 C64 118.7(3) . . ?
C62 C63 H63 120.7 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
N18 C69 H69 118.8 . . ?
N18 C69 C68 122.4(4) . . ?
C68 C69 H69 118.8 . . ?
C80 C81 H81 127.2 . . ?
C82 C81 C80 105.7(3) . . ?
C82 C81 H81 127.2 . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
N22 C82 C83 120.5(3) . . ?
N22 C82 C81 107.3(3) . . ?
C81 C82 C83 132.2(3) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.4(4) . . ?
C54 C53 H53 120.8 . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4A 120.5 . . ?
N18 C65 C64 114.3(3) . . ?
N18 C65 C66 121.9(4) . . ?
C66 C65 C64 123.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 H40 120.5 . . ?
N19 C74 C75 113.5(3) . . ?
N19 C74 C73 120.6(4) . . ?
C73 C74 C75 125.9(4) . . ?
N19 C70 H70 118.8 . . ?
N19 C70 C71 122.5(4) . . ?
C71 C70 H70 118.8 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.5(4) . . ?
C49 C50 H50 120.3 . . ?
N20 C75 C74 112.4(3) . . ?
N20 C75 C76 119.4(4) . . ?
C76 C75 C74 128.1(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C83 C84 H84 121.7 . . ?
C85 C84 C83 116.6(4) . . ?
C85 C84 H84 121.7 . . ?
C50 C49 H49 119.9 . . ?
C50 C49 C48 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C21 C22 H22A 121.3 . . ?
C21 C22 C23 117.5(4) . . ?
C23 C22 H22A 121.3 . . ?
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 117.7 . . ?
N13 C47 C48 124.7(4) . . ?
C48 C47 H47 117.7 . . ?
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 120.1 . . ?
C86 C85 C84 119.8(4) . . ?
C86 C85 H85 120.1 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(4) . . ?
C68 C67 H67 120.4 . . ?
N25 C94 C93 179.4(10) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 C74 118.9(4) . . ?
C72 C73 H73 120.6 . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C76 C77 C78 121.1(4) . . ?
C79 C78 C77 117.6(4) . . ?
C79 C78 H78 121.2 . . ?
C77 C78 H78 121.2 . . ?
C69 C68 H68 120.5 . . ?
C67 C68 C69 119.0(4) . . ?
C67 C68 H68 120.5 . . ?
C87 C86 C85 120.5(4) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
N6 C23 C22 124.8(4) . . ?
N6 C23 H23 117.6 . . ?
C22 C23 H23 117.6 . . ?
C73 C72 H72 120.2 . . ?
C71 C72 C73 119.6(4) . . ?
C71 C72 H72 120.2 . . ?
C44 C45 C46 118.2(3) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 119.0(4) . . ?
C77 C76 H76 120.5 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 119.9(5) . . ?
C72 C71 H71 120.0 . . ?
F9 B3 F12A 107.3(4) . . ?
F9 B3 F10B 105.2(5) . . ?
F11A B3 F9 111.9(4) . . ?
F11A B3 F12A 102.1(5) . . ?
F10A B3 F9 111.1(4) . . ?
F10A B3 F11A 114.9(6) . . ?
F10A B3 F12A 108.8(5) . . ?
F11B B3 F9 114.4(5) . . ?
F11B B3 F10B 95.5(8) . . ?
F12B B3 F9 118.1(6) . . ?
F12B B3 F11B 116.9(8) . . ?
F12B B3 F10B 101.9(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 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C90A C89A C88 120.0 . . ?
C88 C89A H89A 120.0 . . ?
C89A C88 C87 116.9(5) . . ?
N24A C88 C87 121.8(5) . . ?
N24A C88 C89A 120.0 . . ?
N24B C88 C87 118.2(4) . . ?
N24B C88 C89B 115.9(5) . . ?
C89B C88 C87 125.5(5) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 108.7(4) . . ?
F4 B1 F2 108.9(3) . . ?
F4 B1 F1 105.1(4) . . ?
F3 B1 F2 111.3(4) . . ?
F3 B1 F4 114.1(4) . . ?
F3 B1 F1 108.5(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 112.2(8) . . ?
F15A B4 F14A 118.4(5) . . ?
F15A B4 F16A 102.4(6) . . ?
F15A B4 F13B 90.9(9) . . ?
F13A B4 F14A 112.6(7) . . ?
F13A B4 F16A 105.2(7) . . ?
F14A B4 F16A 104.2(7) . . ?
F16B B4 F15A 122.9(11) . . ?
F16B B4 F13B 109.3(11) . . ?
F14B B4 F15A 108.1(11) . . ?
F14B B4 F13B 109.8(11) . . ?
F14B B4 F16B 113.3(12) . . ?
N28A C100 C99A 170.3(17) . . ?
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 176.2(19) . . ?
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 159(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 107.2(7) . . ?
F6A B2A F5A 113.7(4) . . ?
F6A B2A F8A 112.5(7) . . ?
F6A B2A F7A 110.8(7) . . ?
F6A B2A F7B 98.1(7) . . ?
F8A B2A F5A 112.0(8) . . ?
F8A B2A F7A 99.6(6) . . ?
F6B B2A F6A 105.5(12) . . ?
F6B B2A F7B 106.9(10) . . ?
F8B B2A F6A 113.7(11) . . ?
F8B B2A F7B 99.7(13) . . ?
F8B B2A F6B 128.4(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 122(3) . . ?
C88 N24B C92B 120.5(5) . . ?
N24B C92B H92B 117.6 . . ?
C91B C92B N24B 124.8(6) . . ?
C91B C92B H92B 117.6 . . ?
C89B C90B H90B 118.0 . . ?
C91B C90B H90B 118.0 . . ?
C91B C90B C89B 124.1(8) . . ?
C88 C89B H89B 120.6 . . ?
C90B C89B C88 118.8(7) . . ?
C90B C89B H89B 120.6 . . ?
C92B C91B C90B 115.6(7) . . ?
C92B C91B H91B 122.2 . . ?
C90B C91B H91B 122.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe0A N8 1.909(2) . ?
Fe0A N7 2.005(2) . ?
Fe0A N1 1.986(3) . ?
Fe0A N2 1.908(2) . ?
Fe0A N3 1.974(2) . ?
Fe0A N9 2.020(2) . ?
Fe0B N16 2.010(2) . ?
Fe0B N18 2.007(3) . ?
Fe0B N17 1.909(2) . ?
Fe0B N19 1.979(3) . ?
Fe0B N21 1.979(2) . ?
Fe0B N20 1.895(3) . ?
Fe0C N14 2.125(2) . ?
Fe0C N15 2.152(3) . ?
Fe0C N11 2.117(2) . ?
Fe0C N10 2.151(2) . ?
Fe0C N12 2.272(3) . ?
Fe0C N13 2.299(3) . ?
F2 B1 1.375(5) . ?
F4 B1 1.367(5) . ?
F9 B3 1.352(4) . ?
F1 B1 1.390(6) . ?
N8 C29 1.346(4) . ?
N8 C33 1.346(3) . ?
F3 B1 1.324(5) . ?
N7 C28 1.369(4) . ?
N7 C24 1.344(4) . ?
F11A B3 1.339(6) . ?
F15A B4 1.297(7) . ?
N1 C5 1.359(4) . ?
N1 C1 1.339(4) . ?
N2 C6 1.343(4) . ?
N2 C10 1.346(4) . ?
N14 C56 1.336(4) . ?
N14 C52 1.340(4) . ?
N4 H4 0.8700 . ?
N4 N3 1.336(3) . ?
N4 C13 1.353(4) . ?
N15 N16 1.343(3) . ?
N15 C57 1.367(3) . ?
F13A B4 1.319(9) . ?
N3 C11 1.361(3) . ?
N22 H22 0.8700 . ?
N22 N21 1.335(3) . ?
N22 C82 1.352(4) . ?
N11 C41 1.344(4) . ?
N11 C37 1.333(4) . ?
N5 C18 1.352(4) . ?
N5 C14 1.346(4) . ?
N16 C59 1.369(3) . ?
F14A B4 1.352(7) . ?
N10 N9 1.354(3) . ?
N10 C36 1.379(3) . ?
N18 C69 1.341(4) . ?
N18 C65 1.356(4) . ?
N9 C34 1.364(3) . ?
F10A B3 1.308(5) . ?
N17 C60 1.356(4) . ?
N17 C64 1.343(4) . ?
N19 C74 1.375(4) . ?
N19 C70 1.334(5) . ?
N21 C80 1.350(4) . ?
F12A B3 1.401(5) . ?
N23 C83 1.329(4) . ?
N23 C87 1.362(5) . ?
N20 C79 1.354(4) . ?
N20 C75 1.349(4) . ?
N12 C42 1.347(4) . ?
N12 C46 1.324(4) . ?
N13 C51 1.351(4) . ?
N13 C47 1.335(5) . ?
N26 C96 1.117(5) . ?
C11 C10 1.445(4) . ?
C11 C12 1.381(4) . ?
C6 C5 1.469(5) . ?
C6 C7 1.395(4) . ?
C10 C9 1.396(4) . ?
C29 C28 1.465(4) . ?
C29 C30 1.390(4) . ?
N6 C19 1.331(4) . ?
N6 C23 1.329(5) . ?
C18 C19 1.497(4) . ?
C18 C17 1.381(5) . ?
C28 C27 1.383(4) . ?
C34 C33 1.449(4) . ?
C34 C35 1.376(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.395(4) . ?
C9 H9 0.9400 . ?
C9 C8 1.376(5) . ?
C83 C82 1.472(5) . ?
C83 C84 1.406(4) . ?
C33 C32 1.399(4) . ?
C57 C56 1.456(4) . ?
C57 C58 1.372(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.375(5) . ?
C19 C20 1.384(5) . ?
C14 C13 1.458(4) . ?
C14 C15 1.394(4) . ?
C56 C55 1.393(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.375(4) . ?
C32 H32 0.9400 . ?
C32 C31 1.365(5) . ?
C27 H27 0.9400 . ?
C27 C26 1.375(5) . ?
C96 C95 1.427(6) . ?
C41 C42 1.482(5) . ?
C41 C40 1.396(4) . ?
C51 C52 1.470(5) . ?
C51 C50 1.392(5) . ?
C31 H31 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.373(4) . ?
C87 C86 1.365(6) . ?
C87 C88 1.476(6) . ?
C59 C58 1.387(4) . ?
C59 C60 1.438(4) . ?
C58 H58 0.9400 . ?
C20 H20 0.9400 . ?
C20 C21 1.373(5) . ?
C5 C4 1.386(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.352(5) . ?
C1 H1 0.9400 . ?
C1 C2 1.390(5) . ?
C36 C37 1.459(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.375(5) . ?
C52 C53 1.403(5) . ?
C37 C38 1.404(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.368(5) . ?
C60 C61 1.393(4) . ?
F16A B4 1.406(8) . ?
C80 C79 1.457(5) . ?
C80 C81 1.401(5) . ?
C61 H61 0.9400 . ?
C61 C62 1.368(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.375(5) . ?
C8 H8 0.9400 . ?
C55 H55 0.9400 . ?
C55 C54 1.388(5) . ?
C42 C43 1.386(4) . ?
C54 H54 0.9400 . ?
C54 C53 1.375(6) . ?
C64 C63 1.387(5) . ?
C64 C65 1.456(5) . ?
C43 H43 0.9400 . ?
C43 C44 1.367(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.372(6) . ?
C38 H38 0.9400 . ?
C38 C39 1.364(5) . ?
C79 C78 1.383(5) . ?
C63 H63 0.9400 . ?
C63 C62 1.379(6) . ?
C26 H26 0.9400 . ?
C69 H69 0.9400 . ?
C69 C68 1.394(5) . ?
C81 H81 0.9400 . ?
C81 C82 1.364(5) . ?
C62 H62 0.9400 . ?
C53 H53 0.9400 . ?
C4 H4A 0.9400 . ?
C4 C3 1.379(6) . ?
N25 C94 1.135(8) . ?
C65 C66 1.402(5) . ?
C17 H17 0.9400 . ?
C17 C16 1.364(5) . ?
C3 H3 0.9400 . ?
C44 H44 0.9400 . ?
C44 C45 1.362(5) . ?
C40 H40 0.9400 . ?
C40 C39 1.375(5) . ?
C74 C75 1.447(6) . ?
C74 C73 1.400(5) . ?
C70 H70 0.9400 . ?
C70 C71 1.382(5) . ?
C50 H50 0.9400 . ?
C50 C49 1.368(6) . ?
C75 C76 1.396(5) . ?
C16 H16 0.9400 . ?
C39 H39 0.9400 . ?
C84 H84 0.9400 . ?
C84 C85 1.384(7) . ?
C49 H49 0.9400 . ?
C49 C48 1.377(6) . ?
C22 H22A 0.9400 . ?
C22 C23 1.357(6) . ?
C66 H66 0.9400 . ?
C66 C67 1.374(6) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C47 H47 0.9400 . ?
C47 C48 1.380(6) . ?
C48 H48 0.9400 . ?
C46 H46 0.9400 . ?
C46 C45 1.389(5) . ?
C85 H85 0.9400 . ?
C85 C86 1.382(7) . ?
C67 H67 0.9400 . ?
C67 C68 1.387(7) . ?
C94 C93 1.431(9) . ?
C73 H73 0.9400 . ?
C73 C72 1.390(7) . ?
C77 H77 0.9400 . ?
C77 C78 1.387(7) . ?
C77 C76 1.385(7) . ?
C78 H78 0.9400 . ?
C68 H68 0.9400 . ?
C86 H86 0.9400 . ?
C23 H23 0.9400 . ?
C72 H72 0.9400 . ?
C72 C71 1.349(7) . ?
C45 H45 0.9400 . ?
C76 H76 0.9400 . ?
C71 H71 0.9400 . ?
B3 F11B 1.315(9) . ?
B3 F10B 1.445(8) . ?
B3 F12B 1.267(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 1.349(6) . ?
C88 C89B 1.413(8) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 H93C 0.9700 . ?
B4 F13B 1.452(13) . ?
B4 F16B 1.290(13) . ?
B4 F14B 1.248(16) . ?
N28A C100 1.114(7) . ?
C100 C99A 1.417(8) . ?
C99A H99A 0.9700 . ?
C99A H99B 0.9700 . ?
C99A H99C 0.9700 . ?
N27B C98B 1.126(8) . ?
C98B C97B 1.432(8) . ?
C97B H97A 0.9700 . ?
C97B H97B 0.9700 . ?
C97B H97C 0.9700 . ?
N27A C98A 1.146(9) . ?
C98A C97A 1.466(10) . ?
C97A H97D 0.9700 . ?
C97A H97E 0.9700 . ?
C97A H97F 0.9700 . ?
F5A B2A 1.340(8) . ?
F6A B2A 1.307(6) . ?
F8A B2A 1.332(10) . ?
F7A B2A 1.446(10) . ?
B2A F7B 1.645(16) . ?
B2A F6B 1.253(15) . ?
B2A F8B 1.240(14) . ?
C99B H99D 0.9700 . ?
C99B H99E 0.9700 . ?
C99B H99F 0.9700 . ?
C99B C1A 1.108(19) . ?
C1A N28B 1.48(2) . ?
N24B C92B 1.356(7) . ?
C92B H92B 0.9400 . ?
C92B C91B 1.319(8) . ?
C90B H90B 0.9400 . ?
C90B C89B 1.370(10) . ?
C90B C91B 1.320(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 1.7(3) . . . . ?
Fe0A N8 C29 C30 178.5(2) . . . . ?
Fe0A N8 C33 C34 0.4(3) . . . . ?
Fe0A N8 C33 C32 -179.2(2) . . . . ?
Fe0A N7 C28 C29 -6.2(3) . . . . ?
Fe0A N7 C28 C27 173.6(2) . . . . ?
Fe0A N7 C24 C25 -174.1(2) . . . . ?
Fe0A N1 C5 C6 -6.9(3) . . . . ?
Fe0A N1 C5 C4 174.3(2) . . . . ?
Fe0A N1 C1 C2 -175.0(2) . . . . ?
Fe0A N2 C6 C5 -7.9(3) . . . . ?
Fe0A N2 C6 C7 168.6(2) . . . . ?
Fe0A N2 C10 C11 8.8(3) . . . . ?
Fe0A N2 C10 C9 -167.2(2) . . . . ?
Fe0A N3 C11 C10 -6.1(3) . . . . ?
Fe0A N3 C11 C12 173.35(17) . . . . ?
Fe0A N9 C34 C33 -12.8(3) . . . . ?
Fe0A N9 C34 C35 165.83(19) . . . . ?
Fe0B N16 C59 C58 165.56(18) . . . . ?
Fe0B N16 C59 C60 -13.3(3) . . . . ?
Fe0B N18 C69 C68 -174.4(3) . . . . ?
Fe0B N18 C65 C64 -5.8(3) . . . . ?
Fe0B N18 C65 C66 175.3(3) . . . . ?
Fe0B N17 C60 C59 0.0(3) . . . . ?
Fe0B N17 C60 C61 -179.1(2) . . . . ?
Fe0B N17 C64 C63 179.5(2) . . . . ?
Fe0B N17 C64 C65 2.1(3) . . . . ?
Fe0B N19 C74 C75 -7.1(3) . . . . ?
Fe0B N19 C74 C73 173.3(2) . . . . ?
Fe0B N19 C70 C71 -172.1(3) . . . . ?
Fe0B N21 C80 C79 -7.1(3) . . . . ?
Fe0B N21 C80 C81 172.76(19) . . . . ?
Fe0B N20 C79 C80 9.1(3) . . . . ?
Fe0B N20 C79 C78 -168.6(3) . . . . ?
Fe0B N20 C75 C74 -7.1(3) . . . . ?
Fe0B N20 C75 C76 169.4(3) . . . . ?
Fe0C N14 C56 C57 -13.9(3) . . . . ?
Fe0C N14 C56 C55 163.3(2) . . . . ?
Fe0C N14 C52 C51 16.3(4) . . . . ?
Fe0C N14 C52 C53 -163.7(2) . . . . ?
Fe0C N15 N16 Fe0B 28.0(4) . . . . ?
Fe0C N15 N16 C59 -170.1(2) . . . . ?
Fe0C N15 C57 C56 -6.8(3) . . . . ?
Fe0C N15 C57 C58 173.53(18) . . . . ?
Fe0C N11 C41 C42 16.7(4) . . . . ?
Fe0C N11 C41 C40 -164.0(3) . . . . ?
Fe0C N11 C37 C36 -13.6(3) . . . . ?
Fe0C N11 C37 C38 164.1(3) . . . . ?
Fe0C N10 N9 Fe0A 32.3(4) . . . . ?
Fe0C N10 N9 C34 -165.0(2) . . . . ?
Fe0C N10 C36 C35 169.88(19) . . . . ?
Fe0C N10 C36 C37 -10.3(3) . . . . ?
Fe0C N12 C42 C41 -2.0(4) . . . . ?
Fe0C N12 C42 C43 -179.7(2) . . . . ?
Fe0C N12 C46 C45 179.7(3) . . . . ?
Fe0C N13 C51 C52 6.0(4) . . . . ?
Fe0C N13 C51 C50 -172.7(3) . . . . ?
Fe0C N13 C47 C48 170.6(3) . . . . ?
N8 C29 C28 N7 3.1(4) . . . . ?
N8 C29 C28 C27 -176.7(3) . . . . ?
N8 C29 C30 C31 0.3(5) . . . . ?
N8 C33 C32 C31 1.2(5) . . . . ?
N7 C28 C27 C26 2.0(5) . . . . ?
N7 C24 C25 C26 0.2(5) . . . . ?
N1 C5 C4 C3 1.6(5) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
N2 C6 C5 N1 9.4(4) . . . . ?
N2 C6 C5 C4 -171.8(3) . . . . ?
N2 C6 C7 C8 -1.6(5) . . . . ?
N2 C10 C9 C8 -1.0(4) . . . . ?
N14 C56 C55 C54 0.6(5) . . . . ?
N14 C52 C53 C54 1.5(5) . . . . ?
N4 N3 C11 C10 179.2(2) . . . . ?
N4 N3 C11 C12 -1.4(3) . . . . ?
N15 N16 C59 C58 -1.5(3) . . . . ?
N15 N16 C59 C60 179.7(2) . . . . ?
N15 C57 C56 N14 13.9(4) . . . . ?
N15 C57 C56 C55 -163.2(3) . . . . ?
N15 C57 C58 C59 -0.5(3) . . . . ?
N3 N4 C13 C14 179.6(2) . . . . ?
N3 N4 C13 C12 -0.2(3) . . . . ?
N3 C11 C10 N2 -1.4(3) . . . . ?
N3 C11 C10 C9 174.3(3) . . . . ?
N3 C11 C12 C13 1.3(3) . . . . ?
N22 N21 C80 C79 179.0(2) . . . . ?
N22 N21 C80 C81 -1.1(3) . . . . ?
N11 C41 C42 N12 -8.8(4) . . . . ?
N11 C41 C42 C43 168.8(3) . . . . ?
N11 C41 C40 C39 1.0(6) . . . . ?
N11 C37 C38 C39 -0.2(5) . . . . ?
N5 C18 C19 N6 -9.9(4) . . . . ?
N5 C18 C19 C20 169.7(3) . . . . ?
N5 C18 C17 C16 -0.8(5) . . . . ?
N5 C14 C13 N4 30.7(4) . . . . ?
N5 C14 C13 C12 -149.5(3) . . . . ?
N5 C14 C15 C16 -2.2(5) . . . . ?
N16 Fe0B N20 C79 -103.7(2) . . . . ?
N16 Fe0B N20 C75 87.6(2) . . . . ?
N16 N15 C57 C56 179.3(2) . . . . ?
N16 N15 C57 C58 -0.3(3) . . . . ?
N16 C59 C58 C57 1.2(3) . . . . ?
N16 C59 C60 N17 9.0(3) . . . . ?
N16 C59 C60 C61 -172.0(3) . . . . ?
N10 N9 C34 C33 179.7(2) . . . . ?
N10 N9 C34 C35 -1.7(3) . . . . ?
N10 C36 C37 N11 16.0(4) . . . . ?
N10 C36 C37 C38 -161.7(3) . . . . ?
N18 Fe0B N20 C79 77.5(2) . . . . ?
N18 Fe0B N20 C75 -91.3(2) . . . . ?
N18 C69 C68 C67 -0.4(6) . . . . ?
N18 C65 C66 C67 -0.1(6) . . . . ?
N9 N10 C36 C35 -0.8(3) . . . . ?
N9 N10 C36 C37 179.0(2) . . . . ?
N9 C34 C33 N8 8.4(3) . . . . ?
N9 C34 C33 C32 -172.0(3) . . . . ?
N9 C34 C35 C36 1.1(3) . . . . ?
N17 C60 C61 C62 -0.4(4) . . . . ?
N17 C64 C63 C62 -0.4(5) . . . . ?
N17 C64 C65 N18 2.6(4) . . . . ?
N17 C64 C65 C66 -178.5(3) . . . . ?
N19 Fe0B N20 C79 171.4(2) . . . . ?
N19 Fe0B N20 C75 2.6(2) . . . . ?
N19 C74 C75 N20 9.1(4) . . . . ?
N19 C74 C75 C76 -167.0(3) . . . . ?
N19 C74 C73 C72 0.4(5) . . . . ?
N19 C70 C71 C72 -1.3(6) . . . . ?
N21 Fe0B N20 C79 -10.2(2) . . . . ?
N21 Fe0B N20 C75 -179.0(2) . . . . ?
N21 N22 C82 C83 -178.8(2) . . . . ?
N21 N22 C82 C81 0.1(3) . . . . ?
N21 C80 C79 N20 -0.9(4) . . . . ?
N21 C80 C79 C78 176.6(3) . . . . ?
N21 C80 C81 C82 1.2(3) . . . . ?
N23 C83 C82 N22 31.9(4) . . . . ?
N23 C83 C82 C81 -146.6(3) . . . . ?
N23 C83 C84 C85 -2.3(6) . . . . ?
N23 C87 C86 C85 0.0(7) . . . . ?
N23 C87 C88 C89A 147.2(7) . . . . ?
N23 C87 C88 N24A -46.3(7) . . . . ?
N23 C87 C88 N24B 0.8(6) . . . . ?
N23 C87 C88 C89B 173.5(6) . . . . ?
N20 C79 C78 C77 -0.1(5) . . . . ?
N20 C75 C76 C77 -1.4(5) . . . . ?
N12 C42 C43 C44 1.0(5) . . . . ?
N12 C46 C45 C44 -1.7(7) . . . . ?
N13 C51 C52 N14 -14.0(4) . . . . ?
N13 C51 C52 C53 166.0(3) . . . . ?
N13 C51 C50 C49 1.0(6) . . . . ?
N13 C47 C48 C49 1.3(7) . . . . ?
C11 C10 C9 C8 -176.4(3) . . . . ?
C11 C12 C13 N4 -0.7(3) . . . . ?
C11 C12 C13 C14 179.5(3) . . . . ?
C6 N2 C10 C11 176.8(2) . . . . ?
C6 N2 C10 C9 0.7(4) . . . . ?
C6 C5 C4 C3 -177.1(3) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C10 N2 C6 C5 -175.8(2) . . . . ?
C10 N2 C6 C7 0.6(4) . . . . ?
C10 C11 C12 C13 -179.4(3) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
C29 N8 C33 C34 177.8(2) . . . . ?
C29 N8 C33 C32 -1.8(4) . . . . ?
C29 C28 C27 C26 -178.2(3) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
N6 C19 C20 C21 -3.0(6) . . . . ?
C18 N5 C14 C13 -177.7(2) . . . . ?
C18 N5 C14 C15 2.1(4) . . . . ?
C18 C19 C20 C21 177.4(3) . . . . ?
C18 C17 C16 C15 0.7(6) . . . . ?
C28 N7 C24 C25 1.5(4) . . . . ?
C28 C29 C30 C31 176.5(3) . . . . ?
C28 C27 C26 C25 -0.2(6) . . . . ?
C34 C33 C32 C31 -178.4(3) . . . . ?
C34 C35 C36 N10 -0.2(3) . . . . ?
C34 C35 C36 C37 180.0(3) . . . . ?
C24 N7 C28 C29 177.6(2) . . . . ?
C24 N7 C28 C27 -2.6(4) . . . . ?
C24 C25 C26 C27 -0.9(6) . . . . ?
C83 N23 C87 C86 -1.9(6) . . . . ?
C83 N23 C87 C88 179.1(3) . . . . ?
C83 C84 C85 C86 0.4(7) . . . . ?
C33 N8 C29 C28 -175.7(2) . . . . ?
C33 N8 C29 C30 1.1(4) . . . . ?
C33 C34 C35 C36 179.4(3) . . . . ?
C33 C32 C31 C30 0.2(5) . . . . ?
C57 N15 N16 Fe0B -160.8(2) . . . . ?
C57 N15 N16 C59 1.1(3) . . . . ?
C57 C56 C55 C54 177.5(3) . . . . ?
C30 C29 C28 N7 -173.4(3) . . . . ?
C30 C29 C28 C27 6.8(5) . . . . ?
C19 N6 C23 C22 1.8(9) . . . . ?
C19 C18 C17 C16 179.3(3) . . . . ?
C19 C20 C21 C22 2.3(6) . . . . ?
C14 N5 C18 C19 179.4(2) . . . . ?
C14 N5 C18 C17 -0.6(4) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C56 N14 C52 C51 -179.6(3) . . . . ?
C56 N14 C52 C53 0.3(4) . . . . ?
C56 C57 C58 C59 179.9(3) . . . . ?
C56 C55 C54 C53 1.3(5) . . . . ?
C12 C11 C10 N2 179.4(3) . . . . ?
C12 C11 C10 C9 -4.9(5) . . . . ?
C13 N4 N3 Fe0A -171.8(2) . . . . ?
C13 N4 N3 C11 1.0(3) . . . . ?
C13 C14 C15 C16 177.6(3) . . . . ?
C41 N11 C37 C36 -178.0(3) . . . . ?
C41 N11 C37 C38 -0.3(5) . . . . ?
C41 C42 C43 C44 -176.4(3) . . . . ?
C41 C40 C39 C38 -1.6(6) . . . . ?
C51 N13 C47 C48 -2.2(6) . . . . ?
C51 C52 C53 C54 -178.5(3) . . . . ?
C51 C50 C49 C48 -1.9(8) . . . . ?
C35 C34 C33 N8 -169.8(3) . . . . ?
C35 C34 C33 C32 9.9(5) . . . . ?
C35 C36 C37 N11 -164.2(3) . . . . ?
C35 C36 C37 C38 18.1(5) . . . . ?
C87 N23 C83 C82 -175.7(3) . . . . ?
C87 N23 C83 C84 3.1(5) . . . . ?
C87 C88 N24A C92A -166.1(6) . . . . ?
C87 C88 N24B C92B 177.9(6) . . . . ?
C87 C88 C89B C90B -178.2(8) . . . . ?
C59 C60 C61 C62 -179.3(3) . . . . ?
C58 C57 C56 N14 -166.6(3) . . . . ?
C58 C57 C56 C55 16.3(5) . . . . ?
C58 C59 C60 N17 -169.5(3) . . . . ?
C58 C59 C60 C61 9.6(5) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C5 N1 C1 C2 1.2(4) . . . . ?
C5 C6 C7 C8 174.2(3) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C21 C22 C23 N6 -2.4(9) . . . . ?
C1 N1 C5 C6 176.5(2) . . . . ?
C1 N1 C5 C4 -2.3(4) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C36 N10 N9 Fe0A -161.2(2) . . . . ?
C36 N10 N9 C34 1.5(3) . . . . ?
C36 C37 C38 C39 177.3(3) . . . . ?
C7 C6 C5 N1 -166.8(3) . . . . ?
C7 C6 C5 C4 12.0(5) . . . . ?
C52 N14 C56 C57 -178.6(2) . . . . ?
C52 N14 C56 C55 -1.4(4) . . . . ?
C52 C51 C50 C49 -177.5(4) . . . . ?
C37 N11 C41 C42 -179.4(3) . . . . ?
C37 N11 C41 C40 -0.1(5) . . . . ?
C37 C38 C39 C40 1.2(6) . . . . ?
C60 N17 C64 C63 1.5(4) . . . . ?
C60 N17 C64 C65 -175.9(2) . . . . ?
C60 C59 C58 C57 179.8(3) . . . . ?
C60 C61 C62 C63 1.5(5) . . . . ?
C80 C79 C78 C77 -177.3(3) . . . . ?
C80 C81 C82 N22 -0.7(3) . . . . ?
C80 C81 C82 C83 177.9(3) . . . . ?
C15 C14 C13 N4 -149.0(3) . . . . ?
C15 C14 C13 C12 30.7(5) . . . . ?
C55 C54 C53 C52 -2.3(6) . . . . ?
C42 N12 C46 C45 2.2(6) . . . . ?
C42 C41 C40 C39 -179.8(4) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C64 N17 C60 C59 178.0(2) . . . . ?
C64 N17 C60 C61 -1.1(4) . . . . ?
C64 C63 C62 C61 -1.1(5) . . . . ?
C64 C65 C66 C67 -178.9(3) . . . . ?
C43 C44 C45 C46 0.8(6) . . . . ?
C79 N20 C75 C74 -175.6(3) . . . . ?
C79 N20 C75 C76 0.9(4) . . . . ?
C79 C80 C81 C82 -179.1(3) . . . . ?
C63 C64 C65 N18 -174.6(3) . . . . ?
C63 C64 C65 C66 4.3(5) . . . . ?
C69 N18 C65 C64 178.5(3) . . . . ?
C69 N18 C65 C66 -0.5(5) . . . . ?
C81 C80 C79 N20 179.4(3) . . . . ?
C81 C80 C79 C78 -3.2(6) . . . . ?
C82 N22 N21 Fe0B -171.0(2) . . . . ?
C82 N22 N21 C80 0.7(3) . . . . ?
C82 C83 C84 C85 176.5(4) . . . . ?
C65 N18 C69 C68 0.7(5) . . . . ?
C65 C64 C63 C62 176.6(3) . . . . ?
C65 C66 C67 C68 0.4(6) . . . . ?
C17 C18 C19 N6 170.0(4) . . . . ?
C17 C18 C19 C20 -10.4(5) . . . . ?
C40 C41 C42 N12 172.0(3) . . . . ?
C40 C41 C42 C43 -10.4(5) . . . . ?
C74 N19 C70 C71 2.5(5) . . . . ?
C74 C75 C76 C77 174.5(4) . . . . ?
C74 C73 C72 C71 0.8(6) . . . . ?
C70 N19 C74 C75 177.6(3) . . . . ?
C70 N19 C74 C73 -2.0(4) . . . . ?
C50 C51 C52 N14 164.6(3) . . . . ?
C50 C51 C52 C53 -15.4(6) . . . . ?
C50 C49 C48 C47 0.8(8) . . . . ?
C75 N20 C79 C80 177.5(3) . . . . ?
C75 N20 C79 C78 -0.2(5) . . . . ?
C75 C74 C73 C72 -179.2(3) . . . . ?
C84 C83 C82 N22 -147.0(3) . . . . ?
C84 C83 C82 C81 34.5(5) . . . . ?
C84 C85 C86 C87 0.7(8) . . . . ?
C66 C67 C68 C69 -0.2(6) . . . . ?
C47 N13 C51 C52 179.6(3) . . . . ?
C47 N13 C51 C50 0.9(5) . . . . ?
C46 N12 C42 C41 175.8(3) . . . . ?
C46 N12 C42 C43 -1.8(5) . . . . ?
C73 C74 C75 N20 -171.3(3) . . . . ?
C73 C74 C75 C76 12.6(6) . . . . ?
C73 C72 C71 C70 -0.4(6) . . . . ?
C78 C77 C76 C75 1.2(7) . . . . ?
C86 C87 C88 C89A -31.8(8) . . . . ?
C86 C87 C88 N24A 134.7(7) . . . . ?
C86 C87 C88 N24B -178.2(5) . . . . ?
C86 C87 C88 C89B -5.5(8) . . . . ?
C23 N6 C19 C18 -179.4(4) . . . . ?
C23 N6 C19 C20 1.0(7) . . . . ?
C76 C77 C78 C79 -0.4(6) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 166.8(5) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 179.0(4) . . . . ?
C88 N24B C92B C91B 0.3(13) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -5.3(12) . . . . ?
N24B C92B C91B C90B -4.3(15) . . . . ?
C89B C88 N24B C92B 4.5(10) . . . . ?
C89B C90B C91B C92B 3.3(18) . . . . ?
C91B C90B C89B C88 1.5(18) . . . . ?
