#------------------------------------------------------------------------------
#$Date: 2023-09-02 02:04:55 +0300 (Sat, 02 Sep 2023) $
#$Revision: 285957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713878.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_7713878
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                90.68(3)
_cell_angle_beta                 95.85(3)
_cell_angle_gamma                108.80(3)
_cell_formula_units_Z            2
_cell_length_a                   14.140(3)
_cell_length_b                   14.580(3)
_cell_length_c                   24.690(5)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    240
_cell_measurement_theta_max      22.645
_cell_measurement_theta_min      1.288
_cell_volume                     4788.1(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      240
_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  0.0136
_diffrn_reflns_av_unetI/netI     0.0113
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64229
_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         22.645
_diffrn_reflns_theta_min         1.288
_diffrn_source                   'undulator raditaion'
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.514
_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         1.349
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         17364
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0603
_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)+(0.1370P)²+0.6606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15245
_reflns_number_total             17364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02067c16.cif
_cod_data_source_block           fe3_240k
_cod_database_code               7713878
_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 0.33410(3) 0.42766(3) 0.14960(2) 0.07092(13) Uani 1 1 d . . . . .
Fe0B Fe 0.24307(3) 0.57695(3) 0.37568(2) 0.07524(13) Uani 1 1 d . . . . .
Fe0C Fe 0.09779(3) 0.30552(3) 0.26626(2) 0.07507(13) Uani 1 1 d . . . . .
F2 F 0.1427(2) 0.0525(2) 0.43179(11) 0.1357(8) Uani 1 1 d . . . . .
F4 F 0.1778(2) 0.0286(2) 0.51932(11) 0.1466(9) Uani 1 1 d . . . . .
F9 F 0.7213(2) 0.3087(2) 0.43536(10) 0.1491(10) Uani 1 1 d D . . . .
F1 F 0.2995(2) 0.1117(2) 0.47460(15) 0.1637(11) Uani 1 1 d . . . . .
N8 N 0.33734(17) 0.54206(15) 0.11194(8) 0.0749(5) Uani 1 1 d . . . . .
F3 F 0.1861(4) 0.1778(3) 0.49156(18) 0.2130(19) Uani 1 1 d . . . . .
N7 N 0.45697(17) 0.44635(17) 0.11124(9) 0.0778(5) Uani 1 1 d . . . . .
F11A F 0.6101(7) 0.2741(4) 0.3612(3) 0.155(3) Uani 0.6 1 d D . P A 1
F15A F 0.5736(4) 0.1819(4) 0.1303(2) 0.243(2) Uani 1 1 d . . . . .
N1 N 0.24438(18) 0.33012(17) 0.09427(9) 0.0797(5) Uani 1 1 d . . . . .
N2 N 0.34151(17) 0.31192(15) 0.18231(9) 0.0757(5) Uani 1 1 d . . . . .
N14 N 0.16497(18) 0.19500(16) 0.27724(10) 0.0811(6) Uani 1 1 d . . . . .
N4 N 0.47212(17) 0.56928(16) 0.24220(9) 0.0751(5) Uani 1 1 d . . . . .
H4 H 0.465008 0.623591 0.231571 0.090 Uiso 1 1 calc R U . . .
N15 N 0.22285(16) 0.37074(16) 0.32715(9) 0.0742(5) Uani 1 1 d . . . . .
F13A F 0.7247(7) 0.2437(6) 0.1058(5) 0.214(4) Uani 0.7 1 d D . P B 1
N3 N 0.42325(17) 0.48306(16) 0.21712(9) 0.0746(5) Uani 1 1 d . . . . .
N22 N 0.35154(18) 0.68926(16) 0.28119(9) 0.0782(5) Uani 1 1 d . . . . .
H22 H 0.412867 0.691579 0.291877 0.094 Uiso 1 1 calc R U . . .
N11 N -0.03035(17) 0.35080(17) 0.25393(10) 0.0806(5) Uani 1 1 d . . . . .
N5 N 0.55954(17) 0.72140(16) 0.32414(9) 0.0789(5) Uani 1 1 d . . . . .
N16 N 0.27233(16) 0.45657(16) 0.35340(9) 0.0733(5) Uani 1 1 d . . . . .
F14A F 0.6546(5) 0.0829(3) 0.0995(4) 0.179(2) Uani 0.7 1 d D . P B 1
N10 N 0.13216(16) 0.40327(16) 0.20083(9) 0.0740(5) Uani 1 1 d . . . . .
N18 N 0.2622(2) 0.70643(18) 0.41213(10) 0.0872(6) Uani 1 1 d . . . . .
N9 N 0.21041(16) 0.44999(15) 0.17334(8) 0.0727(5) Uani 1 1 d . . . . .
F10A F 0.5938(5) 0.3634(7) 0.4311(2) 0.159(3) Uani 0.6 1 d D . P A 1
N17 N 0.37522(17) 0.60490(17) 0.41278(9) 0.0798(5) Uani 1 1 d . . . . .
N19 N 0.16797(19) 0.50153(18) 0.43288(11) 0.0872(6) Uani 1 1 d . . . . .
N21 N 0.27188(17) 0.64272(17) 0.30673(9) 0.0773(5) Uani 1 1 d . . . . .
F12A F 0.7090(3) 0.4185(5) 0.3759(3) 0.1483(18) Uani 0.6 1 d D . P A 1
N23 N 0.4797(2) 0.75525(19) 0.19815(10) 0.0910(6) Uani 1 1 d . . . . .
N20 N 0.11029(18) 0.55922(18) 0.34382(11) 0.0860(6) Uani 1 1 d . . . . .
N12 N -0.00284(19) 0.23861(19) 0.33127(11) 0.0897(6) Uani 1 1 d . . . . .
N13 N 0.0093(2) 0.17834(19) 0.20580(12) 0.0949(7) Uani 1 1 d . . . . .
N26 N -0.1252(3) 0.5044(3) 0.04087(19) 0.1403(13) Uani 1 1 d . . . . .
C11 C 0.4541(2) 0.41798(19) 0.24684(10) 0.0768(6) Uani 1 1 d . . . . .
C6 C 0.2939(2) 0.2262(2) 0.15537(13) 0.0864(7) Uani 1 1 d . . . . .
C10 C 0.4083(2) 0.3190(2) 0.22643(11) 0.0778(6) Uani 1 1 d . . . . .
C29 C 0.4138(2) 0.5841(2) 0.08275(11) 0.0832(7) Uani 1 1 d . . . . .
N6 N 0.4910(3) 0.8745(2) 0.32401(17) 0.1254(12) Uani 1 1 d . . . . .
C18 C 0.6174(2) 0.8021(2) 0.35363(12) 0.0854(7) Uani 1 1 d . . . . .
C28 C 0.4854(2) 0.5302(2) 0.08369(11) 0.0822(6) Uani 1 1 d . . . . .
C34 C 0.1849(2) 0.51992(19) 0.14480(11) 0.0773(6) Uani 1 1 d . . . . .
C24 C 0.5162(2) 0.3901(2) 0.11261(12) 0.0880(7) Uani 1 1 d . . . . .
H24 H 0.497095 0.331758 0.130761 0.106 Uiso 1 1 calc R U . . .
C9 C 0.4306(3) 0.2371(2) 0.24499(13) 0.0915(8) Uani 1 1 d . . . . .
H9 H 0.477895 0.241733 0.275413 0.110 Uiso 1 1 calc R U . . .
C83 C 0.4010(3) 0.7857(2) 0.20221(13) 0.0929(8) Uani 1 1 d . . . . .
C33 C 0.2612(2) 0.5784(2) 0.11287(11) 0.0796(6) Uani 1 1 d . . . . .
C57 C 0.2775(2) 0.3103(2) 0.34098(11) 0.0794(6) Uani 1 1 d . . . . .
C30 C 0.4162(3) 0.6659(2) 0.05392(13) 0.0936(8) Uani 1 1 d . . . . .
H30 H 0.469561 0.694748 0.033302 0.112 Uiso 1 1 calc R U . . .
C19 C 0.5742(2) 0.8833(2) 0.35657(13) 0.0872(7) Uani 1 1 d . . . . .
C14 C 0.5960(2) 0.6471(2) 0.31999(11) 0.0815(6) Uani 1 1 d . . . . .
C56 C 0.2382(2) 0.2104(2) 0.31805(12) 0.0841(7) Uani 1 1 d . . . . .
C12 C 0.5250(2) 0.4658(2) 0.28991(11) 0.0807(6) Uani 1 1 d . . . . .
H12 H 0.559386 0.438169 0.316044 0.097 Uiso 1 1 calc R U . . .
C32 C 0.2608(3) 0.6608(2) 0.08511(13) 0.0911(8) Uani 1 1 d . . . . .
H32 H 0.207708 0.686086 0.086304 0.109 Uiso 1 1 calc R U . . .
C13 C 0.5338(2) 0.5620(2) 0.28601(11) 0.0784(6) Uani 1 1 d . . . . .
C27 C 0.5732(3) 0.5581(3) 0.05932(14) 0.0991(9) Uani 1 1 d . . . . .
H27 H 0.591691 0.616428 0.041066 0.119 Uiso 1 1 calc R U . . .
C96 C -0.1070(3) 0.4348(4) 0.03926(17) 0.1140(11) Uani 1 1 d . . . . .
C41 C -0.1122(2) 0.3077(2) 0.27915(13) 0.0870(7) Uani 1 1 d . . . . .
C51 C 0.0422(3) 0.1012(2) 0.20844(16) 0.0993(9) Uani 1 1 d . . . . .
C31 C 0.3395(3) 0.7041(2) 0.05598(14) 0.1022(9) Uani 1 1 d . . . . .
H31 H 0.341025 0.760267 0.037290 0.123 Uiso 1 1 calc R U . . .
C35 C 0.0893(2) 0.5177(2) 0.15249(11) 0.0816(6) Uani 1 1 d . . . . .
H35 H 0.053692 0.557341 0.137302 0.098 Uiso 1 1 calc R U . . .
C87 C 0.5542(3) 0.8070(3) 0.16923(15) 0.1083(11) Uani 1 1 d . . . . .
C59 C 0.3577(2) 0.4499(2) 0.38189(11) 0.0788(6) Uani 1 1 d . . . . .
C58 C 0.3620(2) 0.3567(2) 0.37499(12) 0.0850(7) Uani 1 1 d . . . . .
H58 H 0.411636 0.331553 0.390227 0.102 Uiso 1 1 calc R U . . .
C20 C 0.6187(3) 0.9635(3) 0.39193(16) 0.1051(10) Uani 1 1 d . . . . .
H20 H 0.675852 0.967460 0.416136 0.126 Uiso 1 1 calc R U . . .
C5 C 0.2301(2) 0.2361(2) 0.10655(13) 0.0874(7) Uani 1 1 d . . . . .
C21 C 0.5784(3) 1.0368(3) 0.39106(17) 0.1103(10) Uani 1 1 d . . . . .
H21 H 0.609432 1.092820 0.413817 0.132 Uiso 1 1 calc R U . . .
C1 C 0.1941(2) 0.3479(3) 0.04876(13) 0.0904(7) Uani 1 1 d . . . . .
H1 H 0.204395 0.412564 0.039733 0.109 Uiso 1 1 calc R U . . .
C36 C 0.0579(2) 0.4441(2) 0.18751(11) 0.0802(6) Uani 1 1 d . . . . .
C7 C 0.3116(3) 0.1419(2) 0.17284(15) 0.0984(9) Uani 1 1 d . . . . .
H7 H 0.277037 0.081436 0.154745 0.118 Uiso 1 1 calc R U . . .
C52 C 0.1208(3) 0.1066(2) 0.25311(15) 0.0932(8) Uani 1 1 d . . . . .
C37 C -0.0363(2) 0.4051(2) 0.21139(12) 0.0831(7) Uani 1 1 d . . . . .
C25 C 0.6053(3) 0.4159(3) 0.08784(15) 0.1014(9) Uani 1 1 d . . . . .
H25 H 0.645155 0.375185 0.089158 0.122 Uiso 1 1 calc R U . . .
C60 C 0.4214(2) 0.5363(2) 0.41249(11) 0.0825(7) Uani 1 1 d . . . . .
F16A F 0.5957(7) 0.1760(8) 0.0477(3) 0.261(4) Uani 0.7 1 d D . P B 1
C80 C 0.1909(2) 0.6551(2) 0.27677(12) 0.0870(7) Uani 1 1 d . . . . .
C61 C 0.5163(2) 0.5546(3) 0.43984(13) 0.0954(8) Uani 1 1 d . . . . .
H61 H 0.548368 0.507250 0.439613 0.114 Uiso 1 1 calc R U . . .
C15 C 0.6884(2) 0.6497(3) 0.34641(14) 0.0963(8) Uani 1 1 d . . . . .
H15 H 0.711011 0.595952 0.344081 0.116 Uiso 1 1 calc R U . . .
C8 C 0.3813(3) 0.1500(2) 0.21744(16) 0.1038(10) Uani 1 1 d . . . . .
H8 H 0.395411 0.094296 0.229249 0.125 Uiso 1 1 calc R U . . .
C55 C 0.2705(3) 0.1353(3) 0.33827(15) 0.0996(9) Uani 1 1 d . . . . .
H55 H 0.321942 0.146633 0.367297 0.119 Uiso 1 1 calc R U . . .
C42 C -0.0938(2) 0.2502(2) 0.32566(14) 0.0893(7) Uani 1 1 d . . . . .
C54 C 0.2241(3) 0.0435(3) 0.31409(18) 0.1136(12) Uani 1 1 d . . . . .
H54 H 0.242979 -0.008872 0.327504 0.136 Uiso 1 1 calc R U . . .
C64 C 0.4202(2) 0.6900(2) 0.44078(12) 0.0884(7) Uani 1 1 d . . . . .
C43 C -0.1626(2) 0.2140(3) 0.36280(15) 0.0965(8) Uani 1 1 d . . . . .
H43 H -0.226184 0.222038 0.357857 0.116 Uiso 1 1 calc R U . . .
C2 C 0.1274(3) 0.2741(3) 0.01457(15) 0.1050(10) Uani 1 1 d . . . . .
H2 H 0.093613 0.288558 -0.017284 0.126 Uiso 1 1 calc R U . . .
C38 C -0.1268(3) 0.4195(3) 0.19169(15) 0.1020(9) Uani 1 1 d . . . . .
H38 H -0.130066 0.458737 0.162109 0.122 Uiso 1 1 calc R U . . .
C79 C 0.0962(2) 0.6074(2) 0.29843(14) 0.0943(9) Uani 1 1 d . . . . .
C63 C 0.5161(3) 0.7113(3) 0.46861(13) 0.1025(10) Uani 1 1 d . . . . .
H63 H 0.547543 0.771338 0.487784 0.123 Uiso 1 1 calc R U . . .
C26 C 0.6334(3) 0.5010(3) 0.06171(16) 0.1079(10) Uani 1 1 d . . . . .
H26 H 0.693718 0.520177 0.045515 0.129 Uiso 1 1 calc R U . . .
C69 C 0.1957(3) 0.7549(2) 0.40946(15) 0.1008(9) Uani 1 1 d . . . . .
H69 H 0.130965 0.725006 0.391319 0.121 Uiso 1 1 calc R U . . .
C81 C 0.2236(3) 0.7125(2) 0.23307(13) 0.0920(8) Uani 1 1 d . . . . .
H81 H 0.183647 0.733345 0.206456 0.110 Uiso 1 1 calc R U . . .
C62 C 0.5637(3) 0.6429(3) 0.46748(14) 0.1016(9) Uani 1 1 d . . . . .
H62 H 0.628846 0.656337 0.485585 0.122 Uiso 1 1 calc R U . . .
C82 C 0.3248(2) 0.7322(2) 0.23672(12) 0.0845(7) Uani 1 1 d . . . . .
C53 C 0.1504(3) 0.0277(3) 0.27056(18) 0.1094(11) Uani 1 1 d . . . . .
H53 H 0.120876 -0.034142 0.253115 0.131 Uiso 1 1 calc R U . . .
C4 C 0.1636(3) 0.1601(3) 0.07438(17) 0.1056(10) Uani 1 1 d . . . . .
H4A H 0.153788 0.095674 0.083880 0.127 Uiso 1 1 calc R U . . .
N25 N 0.3689(5) 0.2113(6) 0.0078(4) 0.221(3) Uani 1 1 d . . . . .
C65 C 0.3550(3) 0.7499(2) 0.43896(12) 0.0905(8) Uani 1 1 d . . . . .
C17 C 0.7107(3) 0.8095(3) 0.37954(16) 0.0991(9) Uani 1 1 d . . . . .
H17 H 0.749713 0.866758 0.399512 0.119 Uiso 1 1 calc R U . . .
C3 C 0.1114(3) 0.1798(3) 0.02786(17) 0.1129(11) Uani 1 1 d . . . . .
H3 H 0.065386 0.128806 0.005590 0.135 Uiso 1 1 calc R U . . .
C44 C -0.1375(3) 0.1668(3) 0.40644(16) 0.1046(10) Uani 1 1 d . . . . .
H44 H -0.183398 0.142237 0.431915 0.125 Uiso 1 1 calc R U . . .
C40 C -0.2041(3) 0.3197(3) 0.26089(17) 0.1081(10) Uani 1 1 d . . . . .
H40 H -0.261373 0.290335 0.278647 0.130 Uiso 1 1 calc R U . . .
C74 C 0.0657(3) 0.4724(2) 0.42092(15) 0.0971(9) Uani 1 1 d . . . . .
C70 C 0.2058(3) 0.4712(3) 0.47796(15) 0.1018(9) Uani 1 1 d . . . . .
H70 H 0.275943 0.492139 0.486904 0.122 Uiso 1 1 calc R U . . .
C50 C 0.0031(3) 0.0230(3) 0.1704(2) 0.1202(12) Uani 1 1 d . . . . .
H50 H 0.025069 -0.031249 0.173271 0.144 Uiso 1 1 calc R U . . .
C75 C 0.0328(2) 0.5125(3) 0.37175(15) 0.0970(9) Uani 1 1 d . . . . .
C16 C 0.7462(3) 0.7330(3) 0.37609(17) 0.1081(10) Uani 1 1 d . . . . .
H16 H 0.809665 0.737305 0.393844 0.130 Uiso 1 1 calc R U . . .
C39 C -0.2100(3) 0.3745(3) 0.21690(16) 0.1146(12) Uani 1 1 d . . . . .
H39 H -0.272096 0.381398 0.203884 0.138 Uiso 1 1 calc R U . . .
C84 C 0.3894(4) 0.8671(3) 0.17624(17) 0.1145(11) Uani 1 1 d . . . . .
H84 H 0.332455 0.886052 0.178854 0.137 Uiso 1 1 calc R U . . .
C49 C -0.0675(4) 0.0262(3) 0.1290(2) 0.1312(14) Uani 1 1 d . . . . .
H49 H -0.092268 -0.025081 0.102495 0.157 Uiso 1 1 calc R U . . .
C22 C 0.4943(3) 1.0295(3) 0.35787(19) 0.1200(12) Uani 1 1 d . . . . .
H22A H 0.465492 1.079364 0.356960 0.144 Uiso 1 1 calc R U . . .
C66 C 0.3837(4) 0.8431(3) 0.46343(16) 0.1139(11) Uani 1 1 d . . . . .
H66 H 0.448520 0.871542 0.481859 0.137 Uiso 1 1 calc R U . . .
C95 C -0.0853(4) 0.3457(4) 0.0392(2) 0.1418(16) Uani 1 1 d . . . . .
H95A H -0.061226 0.335830 0.004915 0.213 Uiso 1 1 calc R U . . .
H95B H -0.145894 0.292429 0.043673 0.213 Uiso 1 1 calc R U . . .
H95C H -0.034097 0.348159 0.069013 0.213 Uiso 1 1 calc R U . . .
C47 C -0.0618(3) 0.1776(3) 0.16601(18) 0.1117(11) Uani 1 1 d . . . . .
H47 H -0.086177 0.230527 0.164943 0.134 Uiso 1 1 calc R U . . .
C48 C -0.1024(4) 0.1039(3) 0.1260(2) 0.1268(14) Uani 1 1 d . . . . .
H48 H -0.151562 0.106924 0.098025 0.152 Uiso 1 1 calc R U . . .
C46 C 0.0206(3) 0.1931(3) 0.37461(16) 0.1038(10) Uani 1 1 d . . . . .
H46 H 0.084733 0.186345 0.379450 0.125 Uiso 1 1 calc R U . . .
C85 C 0.4661(5) 0.9183(3) 0.1465(2) 0.1399(17) Uani 1 1 d . . . . .
H85 H 0.462083 0.973657 0.128554 0.168 Uiso 1 1 calc R U . . .
C67 C 0.3153(4) 0.8926(3) 0.46004(19) 0.1252(14) Uani 1 1 d . . . . .
H67 H 0.332928 0.955547 0.475997 0.150 Uiso 1 1 calc R U . . .
C94 C 0.3627(5) 0.1320(7) 0.0136(3) 0.172(2) Uani 1 1 d . . . . .
C73 C 0.0026(3) 0.4104(3) 0.4544(2) 0.1171(13) Uani 1 1 d . . . . .
H73 H -0.067623 0.390606 0.445880 0.141 Uiso 1 1 calc R U . . .
C77 C -0.0778(3) 0.5622(4) 0.3071(2) 0.1320(16) Uani 1 1 d . . . . .
H77 H -0.142583 0.562987 0.294477 0.158 Uiso 1 1 calc R U . . .
C78 C 0.0024(3) 0.6103(3) 0.27951(18) 0.1171(12) Uani 1 1 d . . . . .
H78 H -0.006760 0.644396 0.248407 0.140 Uiso 1 1 calc R U . . .
C68 C 0.2201(4) 0.8486(3) 0.43288(17) 0.1164(12) Uani 1 1 d . . . . .
H68 H 0.172486 0.881379 0.430236 0.140 Uiso 1 1 calc R U . . .
C86 C 0.5481(4) 0.8879(3) 0.1433(2) 0.1351(15) Uani 1 1 d . . . . .
H86 H 0.600129 0.922801 0.123305 0.162 Uiso 1 1 calc R U . . .
C23 C 0.4527(4) 0.9463(3) 0.3255(2) 0.1440(19) Uani 1 1 d . . . . .
H23 H 0.393027 0.939716 0.302794 0.173 Uiso 1 1 calc R U . . .
C72 C 0.0450(4) 0.3786(3) 0.5004(2) 0.1304(15) Uani 1 1 d . . . . .
H72 H 0.004039 0.335650 0.523076 0.156 Uiso 1 1 calc R U . . .
C45 C -0.0450(3) 0.1556(3) 0.41264(16) 0.1070(10) Uani 1 1 d . . . . .
H45 H -0.026183 0.122979 0.442302 0.128 Uiso 1 1 calc R U . . .
C76 C -0.0640(3) 0.5128(4) 0.3531(2) 0.1253(15) Uani 1 1 d . . . . .
H76 H -0.119016 0.479771 0.371700 0.150 Uiso 1 1 calc R U . . .
C71 C 0.1456(4) 0.4100(3) 0.51216(19) 0.1226(13) Uani 1 1 d . . . . .
H71 H 0.175086 0.390209 0.543793 0.147 Uiso 1 1 calc R U . . .
B3 B 0.6548(3) 0.3378(3) 0.40252(15) 0.0940(9) Uani 1 1 d D . . . .
C92A C 0.7781(8) 0.7220(12) 0.2070(6) 0.175(4) Uani 0.3 1 d DG U P C 1
H92A H 0.809842 0.699980 0.237056 0.211 Uiso 0.3 1 calc R U P C 1
C91A C 0.8221(7) 0.7385(13) 0.1587(7) 0.175(5) Uani 0.3 1 d DG U P C 1
H91A H 0.883548 0.727764 0.155989 0.210 Uiso 0.3 1 calc R U P C 1
C90A C 0.7752(9) 0.7710(14) 0.1143(5) 0.164(6) Uani 0.3 1 d DG U P C 1
H90A H 0.804925 0.782238 0.081584 0.197 Uiso 0.3 1 calc R U P C 1
C89A C 0.6843(7) 0.7870(10) 0.1183(3) 0.159(7) Uani 0.3 1 d DG U P C 1
H89A H 0.652596 0.808927 0.088247 0.191 Uiso 0.3 1 calc R U P C 1
C88 C 0.6403(3) 0.7704(3) 0.16663(17) 0.1125(11) Uani 1 1 d DG . . . .
N24A N 0.6872(7) 0.7379(9) 0.2110(3) 0.169(6) Uani 0.3 1 d DG U P C 1
B1 B 0.1981(4) 0.0939(3) 0.47958(19) 0.1077(11) Uani 1 1 d . . . . .
C93 C 0.3565(7) 0.0336(6) 0.0216(4) 0.214(3) Uani 1 1 d . . . . .
H93A H 0.301934 -0.008853 -0.003174 0.321 Uiso 1 1 calc R U . . .
H93B H 0.344096 0.018200 0.058919 0.321 Uiso 1 1 calc R U . . .
H93C H 0.419279 0.024598 0.014646 0.321 Uiso 1 1 calc R U . . .
B4 B 0.6387(5) 0.1694(4) 0.1002(3) 0.1289(16) Uani 1 1 d D . . . .
N28A N 0.0045(10) 0.8034(9) 0.3382(7) 0.256(5) Uani 0.7 1 d D U P D 1
C100 C -0.0246(11) 0.8671(9) 0.3367(8) 0.220(4) Uani 0.7 1 d D U P D 1
C99A C -0.0423(9) 0.9493(9) 0.3611(6) 0.223(5) Uani 0.7 1 d D U P D 1
H99A H -0.065169 0.985314 0.332872 0.334 Uiso 0.7 1 calc R U P D 1
H99B H 0.019636 0.990879 0.381152 0.334 Uiso 0.7 1 calc R U P D 1
H99C H -0.093177 0.926977 0.385894 0.334 Uiso 0.7 1 calc R U P D 1
N27B N 0.7952(13) 0.9867(13) 0.2648(7) 0.271(7) Uani 0.7 1 d D U P E 1
C98B C 0.7374(12) 1.0242(9) 0.2547(6) 0.185(4) Uani 0.7 1 d D U P E 1
C97B C 0.6602(11) 1.0679(11) 0.2445(6) 0.260(7) Uani 0.7 1 d D U P E 1
H97A H 0.621962 1.043523 0.209495 0.390 Uiso 0.7 1 calc R U P E 1
H97B H 0.690705 1.137743 0.244235 0.390 Uiso 0.7 1 calc R U P E 1
H97C H 0.615862 1.051956 0.272978 0.390 Uiso 0.7 1 calc R U P E 1
N27A N 0.925(2) 0.836(2) 0.2781(16) 0.264(13) Uani 0.3 1 d D U P F 2
C98A C 0.879(2) 0.888(2) 0.2805(17) 0.231(13) Uani 0.3 1 d D U P F 2
C97A C 0.858(3) 0.979(2) 0.2892(16) 0.225(14) Uani 0.3 1 d D U P F 2
H97D H 0.824141 0.993511 0.256001 0.338 Uiso 0.3 1 calc R U P F 2
H97E H 0.920951 1.031000 0.299036 0.338 Uiso 0.3 1 calc R U P F 2
H97F H 0.815787 0.972041 0.318385 0.338 Uiso 0.3 1 calc R U P F 2
F13B F 0.6855(12) 0.1373(12) 0.1471(7) 0.209(6) Uani 0.3 1 d D U P B 2
F11B F 0.6520(11) 0.3158(12) 0.3507(4) 0.166(5) Uani 0.4 1 d D U P A 2
F10B F 0.5574(6) 0.2676(8) 0.4091(6) 0.170(3) Uani 0.4 1 d D U P A 2
F12B F 0.6411(11) 0.4165(7) 0.4156(6) 0.184(5) Uani 0.4 1 d D U P A 2
F16B F 0.7002(13) 0.2383(11) 0.0788(7) 0.161(7) Uani 0.3 1 d D U P B 2
F14B F 0.5941(15) 0.1012(12) 0.0672(8) 0.214(6) Uani 0.3 1 d D U P B 2
F5A F 0.1654(6) 0.9009(6) 0.1454(4) 0.201(4) Uani 0.7 1 d . . P G 1
F6A F 0.0317(3) 0.8771(3) 0.08483(15) 0.214(2) Uani 1 1 d D . . . .
F8A F 0.0679(8) 0.7518(7) 0.1187(5) 0.227(4) Uani 0.7 1 d D . P G 1
F7A F 0.1625(7) 0.8335(6) 0.0636(3) 0.225(3) Uani 0.7 1 d D . P G 1
B2A B 0.1024(5) 0.8448(5) 0.1052(3) 0.155(3) Uani 1 1 d . . . . .
C99B C -0.0115(13) 0.7713(14) 0.3894(10) 0.147(5) Uani 0.3 1 d D U P H 2
H99D H -0.027255 0.741461 0.352812 0.221 Uiso 0.3 1 calc R U P H 2
H99E H -0.061027 0.734896 0.412270 0.221 Uiso 0.3 1 calc R U P H 2
H99F H 0.054745 0.771424 0.404263 0.221 Uiso 0.3 1 calc R U P H 2
C1A C -0.0125(19) 0.8488(17) 0.3879(12) 0.177(6) Uani 0.3 1 d D U P H 2
N28B N -0.042(2) 0.889(2) 0.4368(13) 0.281(10) Uani 0.3 1 d D U P H 2
F7B F 0.0645(11) 0.8201(11) 0.1647(6) 0.171(4) Uani 0.3 1 d D U P G 2
F6B F 0.1821(11) 0.9171(13) 0.1115(8) 0.200(8) Uani 0.3 1 d D U P G 2
F8B F 0.0909(15) 0.7601(11) 0.0868(8) 0.166(6) Uani 0.3 1 d D U P G 2
N24B N 0.6375(4) 0.6888(5) 0.1926(3) 0.138(2) Uani 0.7 1 d D U P C 2
C92B C 0.7127(5) 0.6494(6) 0.1899(3) 0.140(2) Uani 0.7 1 d D U P C 2
H92B H 0.707471 0.591657 0.207720 0.168 Uiso 0.7 1 calc R U P C 2
C90B C 0.7914(8) 0.7632(9) 0.1337(5) 0.158(3) Uani 0.7 1 d D U P C 2
H90B H 0.842556 0.787428 0.111004 0.190 Uiso 0.7 1 calc R U P C 2
C89B C 0.7204(7) 0.8065(6) 0.1343(4) 0.149(3) Uani 0.7 1 d D U P C 2
H89B H 0.724010 0.860706 0.113382 0.179 Uiso 0.7 1 calc R U P C 2
C91B C 0.7930(5) 0.6880(6) 0.1634(3) 0.138(2) Uani 0.7 1 d D U P C 2
H91B H 0.847137 0.663578 0.165536 0.165 Uiso 0.7 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0000 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0089 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2722 0.6595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0022 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Fe0A N7 79.96(10) . . ?
N8 Fe0A N1 98.49(10) . . ?
N8 Fe0A N3 101.43(10) . . ?
N8 Fe0A N9 79.89(9) . . ?
N7 Fe0A N9 159.84(9) . . ?
N1 Fe0A N7 94.07(10) . . ?
N1 Fe0A N9 88.08(9) . . ?
N2 Fe0A N8 173.73(9) . . ?
N2 Fe0A N7 93.92(10) . . ?
N2 Fe0A N1 80.46(10) . . ?
N2 Fe0A N3 79.64(10) . . ?
N2 Fe0A N9 106.20(9) . . ?
N3 Fe0A N7 88.58(10) . . ?
N3 Fe0A N1 160.06(9) . . ?
N3 Fe0A N9 96.22(9) . . ?
N18 Fe0B N16 159.74(10) . . ?
N17 Fe0B N16 80.34(10) . . ?
N17 Fe0B N18 79.41(11) . . ?
N17 Fe0B N19 97.62(11) . . ?
N17 Fe0B N21 101.52(10) . . ?
N19 Fe0B N16 87.66(9) . . ?
N19 Fe0B N18 94.49(10) . . ?
N21 Fe0B N16 95.92(9) . . ?
N21 Fe0B N18 88.64(10) . . ?
N21 Fe0B N19 160.85(11) . . ?
N20 Fe0B N16 105.33(10) . . ?
N20 Fe0B N18 94.89(11) . . ?
N20 Fe0B N17 174.02(10) . . ?
N20 Fe0B N19 80.92(12) . . ?
N20 Fe0B N21 80.00(11) . . ?
N14 Fe0C N15 77.20(9) . . ?
N14 Fe0C N10 120.85(9) . . ?
N14 Fe0C N12 88.42(9) . . ?
N14 Fe0C N13 72.52(10) . . ?
N15 Fe0C N10 102.02(9) . . ?
N15 Fe0C N12 91.30(9) . . ?
N15 Fe0C N13 149.60(9) . . ?
N11 Fe0C N14 151.18(10) . . ?
N11 Fe0C N15 123.78(9) . . ?
N11 Fe0C N10 77.13(9) . . ?
N11 Fe0C N12 72.88(9) . . ?
N11 Fe0C N13 85.61(10) . . ?
N10 Fe0C N12 149.72(9) . . ?
N10 Fe0C N13 91.35(10) . . ?
N12 Fe0C N13 90.47(11) . . ?
C29 N8 Fe0A 119.89(19) . . ?
C29 N8 C33 120.0(2) . . ?
C33 N8 Fe0A 120.06(18) . . ?
C28 N7 Fe0A 114.30(18) . . ?
C24 N7 Fe0A 127.7(2) . . ?
C24 N7 C28 117.9(2) . . ?
C5 N1 Fe0A 114.8(2) . . ?
C1 N1 Fe0A 126.7(2) . . ?
C1 N1 C5 118.4(3) . . ?
C6 N2 Fe0A 118.9(2) . . ?
C6 N2 C10 121.0(2) . . ?
C10 N2 Fe0A 119.01(18) . . ?
C56 N14 Fe0C 116.41(18) . . ?
C56 N14 C52 121.0(3) . . ?
C52 N14 Fe0C 120.8(2) . . ?
N3 N4 H4 124.1 . . ?
N3 N4 C13 111.7(2) . . ?
C13 N4 H4 124.1 . . ?
N16 N15 Fe0C 140.27(17) . . ?
N16 N15 C57 106.7(2) . . ?
C57 N15 Fe0C 112.70(19) . . ?
N4 N3 Fe0A 139.44(17) . . ?
N4 N3 C11 105.6(2) . . ?
C11 N3 Fe0A 114.70(18) . . ?
N21 N22 H22 124.3 . . ?
N21 N22 C82 111.5(2) . . ?
C82 N22 H22 124.3 . . ?
C41 N11 Fe0C 120.5(2) . . ?
C37 N11 Fe0C 117.15(18) . . ?
C37 N11 C41 120.4(2) . . ?
C14 N5 C18 118.1(2) . . ?
N15 N16 Fe0B 137.87(17) . . ?
N15 N16 C59 108.2(2) . . ?
C59 N16 Fe0B 112.07(18) . . ?
N9 N10 Fe0C 139.96(16) . . ?
N9 N10 C36 106.9(2) . . ?
C36 N10 Fe0C 112.11(18) . . ?
C69 N18 Fe0B 126.8(2) . . ?
C69 N18 C65 118.5(3) . . ?
C65 N18 Fe0B 114.6(2) . . ?
N10 N9 Fe0A 138.11(16) . . ?
N10 N9 C34 107.6(2) . . ?
C34 N9 Fe0A 112.45(17) . . ?
C60 N17 Fe0B 119.4(2) . . ?
C64 N17 Fe0B 120.1(2) . . ?
C64 N17 C60 120.4(3) . . ?
C74 N19 Fe0B 114.1(2) . . ?
C70 N19 Fe0B 127.3(2) . . ?
C70 N19 C74 118.4(3) . . ?
N22 N21 Fe0B 138.72(18) . . ?
N22 N21 C80 105.9(2) . . ?
C80 N21 Fe0B 115.0(2) . . ?
C83 N23 C87 119.0(3) . . ?
C79 N20 Fe0B 119.1(2) . . ?
C75 N20 Fe0B 118.6(2) . . ?
C75 N20 C79 121.3(3) . . ?
C42 N12 Fe0C 115.2(2) . . ?
C46 N12 Fe0C 126.9(2) . . ?
C46 N12 C42 117.8(3) . . ?
C51 N13 Fe0C 114.6(2) . . ?
C47 N13 Fe0C 127.0(2) . . ?
C47 N13 C51 118.0(3) . . ?
N3 C11 C10 114.1(2) . . ?
N3 C11 C12 110.0(2) . . ?
C12 C11 C10 135.8(2) . . ?
N2 C6 C5 111.9(3) . . ?
N2 C6 C7 120.7(3) . . ?
C7 C6 C5 127.3(3) . . ?
N2 C10 C11 111.5(2) . . ?
N2 C10 C9 120.7(3) . . ?
C9 C10 C11 127.7(3) . . ?
N8 C29 C28 111.9(2) . . ?
N8 C29 C30 120.8(3) . . ?
C30 C29 C28 127.2(3) . . ?
C19 N6 C23 117.8(3) . . ?
N5 C18 C19 116.2(3) . . ?
N5 C18 C17 121.9(3) . . ?
C17 C18 C19 121.9(3) . . ?
N7 C28 C29 113.5(2) . . ?
N7 C28 C27 121.5(3) . . ?
C27 C28 C29 125.0(3) . . ?
N9 C34 C33 115.2(2) . . ?
N9 C34 C35 110.8(2) . . ?
C35 C34 C33 133.9(2) . . ?
N7 C24 H24 119.0 . . ?
N7 C24 C25 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 H9 121.0 . . ?
N23 C83 C82 117.8(3) . . ?
N23 C83 C84 123.1(3) . . ?
C84 C83 C82 119.0(4) . . ?
N8 C33 C34 111.0(2) . . ?
N8 C33 C32 121.3(3) . . ?
C32 C33 C34 127.8(3) . . ?
N15 C57 C56 117.6(3) . . ?
C58 C57 N15 111.5(3) . . ?
C58 C57 C56 130.9(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
N6 C19 C18 117.0(3) . . ?
N6 C19 C20 121.3(3) . . ?
C20 C19 C18 121.7(3) . . ?
N5 C14 C13 117.1(2) . . ?
N5 C14 C15 122.4(3) . . ?
C15 C14 C13 120.5(3) . . ?
N14 C56 C57 114.5(2) . . ?
N14 C56 C55 121.7(3) . . ?
C55 C56 C57 123.7(3) . . ?
C11 C12 H12 127.4 . . ?
C13 C12 C11 105.2(2) . . ?
C13 C12 H12 127.4 . . ?
C33 C32 H32 120.7 . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 H32 120.7 . . ?
N4 C13 C14 121.8(3) . . ?
N4 C13 C12 107.5(3) . . ?
C12 C13 C14 130.6(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
N26 C96 C95 177.8(5) . . ?
N11 C41 C42 114.1(3) . . ?
N11 C41 C40 120.0(3) . . ?
C40 C41 C42 125.9(3) . . ?
N13 C51 C52 115.3(3) . . ?
N13 C51 C50 121.0(4) . . ?
C50 C51 C52 123.6(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C34 C35 H35 128.0 . . ?
C34 C35 C36 104.1(2) . . ?
C36 C35 H35 128.0 . . ?
N23 C87 C86 120.8(4) . . ?
N23 C87 C88 116.6(3) . . ?
C86 C87 C88 122.6(4) . . ?
N16 C59 C58 109.9(3) . . ?
N16 C59 C60 116.1(2) . . ?
C58 C59 C60 134.1(3) . . ?
C57 C58 C59 103.7(2) . . ?
C57 C58 H58 128.1 . . ?
C59 C58 H58 128.1 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
N1 C5 C6 113.2(3) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 125.1(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
N10 C36 C37 117.9(3) . . ?
C35 C36 N10 110.6(2) . . ?
C35 C36 C37 131.6(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 H7 121.0 . . ?
N14 C52 C51 114.7(3) . . ?
N14 C52 C53 120.6(4) . . ?
C53 C52 C51 124.6(3) . . ?
N11 C37 C36 113.8(2) . . ?
N11 C37 C38 121.6(3) . . ?
C38 C37 C36 124.6(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.1(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 113.4(3) . . ?
N21 C80 C81 109.0(3) . . ?
C81 C80 C79 137.6(3) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(3) . . ?
C62 C61 H61 120.3 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C56 C55 H55 121.2 . . ?
C54 C55 C56 117.6(4) . . ?
C54 C55 H55 121.2 . . ?
N12 C42 C41 115.2(3) . . ?
N12 C42 C43 121.5(3) . . ?
C43 C42 C41 123.3(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 C55 121.0(3) . . ?
C53 C54 H54 119.5 . . ?
N17 C64 C63 121.0(3) . . ?
N17 C64 C65 111.5(3) . . ?
C63 C64 C65 127.4(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 H38 121.1 . . ?
N20 C79 C80 111.3(3) . . ?
N20 C79 C78 121.0(4) . . ?
C78 C79 C80 127.7(4) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 C64 118.7(3) . . ?
C62 C63 H63 120.7 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
N18 C69 H69 119.0 . . ?
N18 C69 C68 121.9(4) . . ?
C68 C69 H69 119.0 . . ?
C80 C81 H81 126.9 . . ?
C82 C81 C80 106.3(3) . . ?
C82 C81 H81 126.9 . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
N22 C82 C83 120.2(3) . . ?
N22 C82 C81 107.4(3) . . ?
C81 C82 C83 132.4(3) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 C52 118.0(4) . . ?
C54 C53 H53 121.0 . . ?
C5 C4 H4A 120.4 . . ?
C5 C4 C3 119.1(4) . . ?
C3 C4 H4A 120.4 . . ?
N18 C65 C64 114.1(3) . . ?
N18 C65 C66 122.3(4) . . ?
C66 C65 C64 123.6(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(3) . . ?
C45 C44 H44 120.5 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.3(3) . . ?
C39 C40 H40 120.3 . . ?
N19 C74 C75 113.6(3) . . ?
N19 C74 C73 121.0(4) . . ?
C73 C74 C75 125.4(4) . . ?
N19 C70 H70 118.9 . . ?
N19 C70 C71 122.2(4) . . ?
C71 C70 H70 118.9 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.3(4) . . ?
C49 C50 H50 120.3 . . ?
N20 C75 C74 112.1(3) . . ?
N20 C75 C76 119.2(4) . . ?
C76 C75 C74 128.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C83 C84 H84 121.6 . . ?
C85 C84 C83 116.9(4) . . ?
C85 C84 H84 121.6 . . ?
C50 C49 H49 119.8 . . ?
C50 C49 C48 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C21 C22 H22A 121.5 . . ?
C21 C22 C23 117.1(4) . . ?
C23 C22 H22A 121.5 . . ?
C65 C66 H66 120.6 . . ?
C67 C66 C65 118.7(4) . . ?
C67 C66 H66 120.6 . . ?
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 124.2(4) . . ?
C48 C47 H47 117.9 . . ?
C49 C48 C47 116.9(4) . . ?
C49 C48 H48 121.5 . . ?
C47 C48 H48 121.5 . . ?
N12 C46 H46 118.5 . . ?
N12 C46 C45 123.1(3) . . ?
C45 C46 H46 118.5 . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.9(4) . . ?
C86 C85 H85 120.1 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(4) . . ?
C68 C67 H67 120.3 . . ?
N25 C94 C93 178.9(12) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 C74 118.8(4) . . ?
C72 C73 H73 120.6 . . ?
C78 C77 H77 119.7 . . ?
C78 C77 C76 120.6(4) . . ?
C76 C77 H77 119.7 . . ?
C79 C78 C77 118.6(4) . . ?
C79 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
C69 C68 H68 120.4 . . ?
C67 C68 C69 119.2(4) . . ?
C67 C68 H68 120.4 . . ?
C87 C86 C85 120.4(4) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
N6 C23 C22 124.3(4) . . ?
N6 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C73 C72 H72 120.4 . . ?
C71 C72 C73 119.2(4) . . ?
C71 C72 H72 120.4 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.3(4) . . ?
C77 C76 H76 120.4 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.3(5) . . ?
C72 C71 H71 119.9 . . ?
F9 B3 F12A 107.8(4) . . ?
F9 B3 F10B 104.6(5) . . ?
F11A B3 F9 112.1(5) . . ?
F11A B3 F12A 102.2(5) . . ?
F10A B3 F9 110.7(4) . . ?
F10A B3 F11A 115.1(6) . . ?
F10A B3 F12A 108.3(5) . . ?
F11B B3 F9 114.1(5) . . ?
F11B B3 F10B 95.2(8) . . ?
F12B B3 F9 118.0(6) . . ?
F12B B3 F11B 118.3(8) . . ?
F12B B3 F10B 101.3(8) . . ?
C91A C92A H92A 120.0 . . ?
C91A C92A N24A 120.0 . . ?
N24A C92A H92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
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 114.7(5) . . ?
N24A C88 C87 124.4(5) . . ?
N24A C88 C89A 120.0 . . ?
N24B C88 C87 117.6(4) . . ?
N24B C88 C89B 115.9(5) . . ?
C89B C88 C87 126.1(5) . . ?
C88 N24A C92A 120.0 . . ?
F2 B1 F1 109.2(4) . . ?
F4 B1 F2 109.4(4) . . ?
F4 B1 F1 104.3(4) . . ?
F3 B1 F2 111.3(4) . . ?
F3 B1 F4 114.6(5) . . ?
F3 B1 F1 107.7(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 112.4(8) . . ?
F15A B4 F14A 118.9(5) . . ?
F15A B4 F16A 102.6(7) . . ?
F15A B4 F13B 88.5(9) . . ?
F13A B4 F14A 112.1(7) . . ?
F13A B4 F16A 104.1(7) . . ?
F14A B4 F16A 104.9(7) . . ?
F16B B4 F15A 122.8(10) . . ?
F16B B4 F13B 111.9(11) . . ?
F14B B4 F15A 107.6(11) . . ?
F14B B4 F13B 111.3(12) . . ?
F14B B4 F16B 112.4(13) . . ?
N28A C100 C99A 153(2) . . ?
C100 C99A H99A 109.5 . . ?
C100 C99A H99B 109.5 . . ?
C100 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
N27B C98B C97B 176.2(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(4) . . ?
C98A C97A H97D 109.5 . . ?
C98A C97A H97E 109.5 . . ?
C98A C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
F5A B2A F8A 111.7(9) . . ?
F5A B2A F7A 106.8(8) . . ?
F6A B2A F5A 115.0(5) . . ?
F6A B2A F8A 113.1(8) . . ?
F6A B2A F7A 110.4(7) . . ?
F6A B2A F7B 98.1(7) . . ?
F8A B2A F7A 98.5(6) . . ?
F6B B2A F6A 106.3(12) . . ?
F6B B2A F7B 107.6(10) . . ?
F8B B2A F6A 112.3(10) . . ?
F8B B2A F7B 99.9(13) . . ?
F8B B2A F6B 128.2(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 117(3) . . ?
C88 N24B C92B 120.3(5) . . ?
N24B C92B H92B 118.0 . . ?
C91B C92B N24B 123.9(7) . . ?
C91B C92B H92B 118.0 . . ?
C89B C90B H90B 118.2 . . ?
C91B C90B H90B 118.2 . . ?
C91B C90B C89B 123.5(8) . . ?
C88 C89B H89B 120.0 . . ?
C90B C89B C88 120.0(7) . . ?
C90B C89B H89B 120.0 . . ?
C92B C91B H91B 122.1 . . ?
C90B C91B C92B 115.7(7) . . ?
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 1.909(2) . ?
Fe0A N7 2.007(2) . ?
Fe0A N1 1.984(3) . ?
Fe0A N2 1.908(2) . ?
Fe0A N3 1.976(2) . ?
Fe0A N9 2.020(2) . ?
Fe0B N16 2.011(2) . ?
Fe0B N18 2.007(3) . ?
Fe0B N17 1.910(2) . ?
Fe0B N19 1.980(3) . ?
Fe0B N21 1.978(2) . ?
Fe0B N20 1.895(2) . ?
Fe0C N14 2.125(2) . ?
Fe0C N15 2.152(2) . ?
Fe0C N11 2.115(2) . ?
Fe0C N10 2.155(2) . ?
Fe0C N12 2.272(3) . ?
Fe0C N13 2.300(3) . ?
F2 B1 1.364(5) . ?
F4 B1 1.362(5) . ?
F9 B3 1.354(4) . ?
F1 B1 1.391(6) . ?
N8 C29 1.344(4) . ?
N8 C33 1.347(4) . ?
F3 B1 1.322(6) . ?
N7 C28 1.371(4) . ?
N7 C24 1.346(4) . ?
F11A B3 1.331(7) . ?
F15A B4 1.295(8) . ?
N1 C5 1.362(4) . ?
N1 C1 1.341(4) . ?
N2 C6 1.343(4) . ?
N2 C10 1.347(4) . ?
N14 C56 1.331(4) . ?
N14 C52 1.339(4) . ?
N4 H4 0.8700 . ?
N4 N3 1.333(3) . ?
N4 C13 1.346(3) . ?
N15 N16 1.342(3) . ?
N15 C57 1.371(3) . ?
F13A B4 1.337(9) . ?
N3 C11 1.359(3) . ?
N22 H22 0.8700 . ?
N22 N21 1.338(3) . ?
N22 C82 1.351(4) . ?
N11 C41 1.345(4) . ?
N11 C37 1.335(4) . ?
N5 C18 1.350(4) . ?
N5 C14 1.348(4) . ?
N16 C59 1.366(3) . ?
F14A B4 1.351(8) . ?
N10 N9 1.352(3) . ?
N10 C36 1.380(3) . ?
N18 C69 1.343(4) . ?
N18 C65 1.357(4) . ?
N9 C34 1.367(3) . ?
F10A B3 1.306(5) . ?
N17 C60 1.359(4) . ?
N17 C64 1.343(4) . ?
N19 C74 1.368(4) . ?
N19 C70 1.328(5) . ?
N21 C80 1.362(4) . ?
F12A B3 1.394(6) . ?
N23 C83 1.336(4) . ?
N23 C87 1.358(5) . ?
N20 C79 1.361(4) . ?
N20 C75 1.350(4) . ?
N12 C42 1.343(4) . ?
N12 C46 1.334(4) . ?
N13 C51 1.349(4) . ?
N13 C47 1.330(5) . ?
N26 C96 1.127(6) . ?
C11 C10 1.439(4) . ?
C11 C12 1.391(4) . ?
C6 C5 1.468(5) . ?
C6 C7 1.396(4) . ?
C10 C9 1.401(4) . ?
C29 C28 1.467(4) . ?
C29 C30 1.389(4) . ?
N6 C19 1.325(4) . ?
N6 C23 1.328(5) . ?
C18 C19 1.500(4) . ?
C18 C17 1.377(5) . ?
C28 C27 1.379(4) . ?
C34 C33 1.452(4) . ?
C34 C35 1.374(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.400(4) . ?
C9 H9 0.9400 . ?
C9 C8 1.368(5) . ?
C83 C82 1.469(5) . ?
C83 C84 1.403(4) . ?
C33 C32 1.390(4) . ?
C57 C56 1.465(4) . ?
C57 C58 1.361(4) . ?
C30 H30 0.9400 . ?
C30 C31 1.375(5) . ?
C19 C20 1.385(5) . ?
C14 C13 1.462(4) . ?
C14 C15 1.389(4) . ?
C56 C55 1.394(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.374(4) . ?
C32 H32 0.9400 . ?
C32 C31 1.369(5) . ?
C27 H27 0.9400 . ?
C27 C26 1.367(5) . ?
C96 C95 1.428(6) . ?
C41 C42 1.481(5) . ?
C41 C40 1.398(5) . ?
C51 C52 1.466(5) . ?
C51 C50 1.396(5) . ?
C31 H31 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.374(4) . ?
C87 C86 1.372(6) . ?
C87 C88 1.485(6) . ?
C59 C58 1.388(4) . ?
C59 C60 1.441(4) . ?
C58 H58 0.9400 . ?
C20 H20 0.9400 . ?
C20 C21 1.363(5) . ?
C5 C4 1.378(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.347(5) . ?
C1 H1 0.9400 . ?
C1 C2 1.386(5) . ?
C36 C37 1.457(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.378(5) . ?
C52 C53 1.404(5) . ?
C37 C38 1.403(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.367(5) . ?
C60 C61 1.383(4) . ?
F16A B4 1.392(8) . ?
C80 C79 1.455(5) . ?
C80 C81 1.398(5) . ?
C61 H61 0.9400 . ?
C61 C62 1.379(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.377(5) . ?
C8 H8 0.9400 . ?
C55 H55 0.9400 . ?
C55 C54 1.383(6) . ?
C42 C43 1.389(4) . ?
C54 H54 0.9400 . ?
C54 C53 1.380(6) . ?
C64 C63 1.393(5) . ?
C64 C65 1.457(5) . ?
C43 H43 0.9400 . ?
C43 C44 1.363(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.369(6) . ?
C38 H38 0.9400 . ?
C38 C39 1.365(5) . ?
C79 C78 1.374(5) . ?
C63 H63 0.9400 . ?
C63 C62 1.373(6) . ?
C26 H26 0.9400 . ?
C69 H69 0.9400 . ?
C69 C68 1.399(5) . ?
C81 H81 0.9400 . ?
C81 C82 1.358(5) . ?
C62 H62 0.9400 . ?
C53 H53 0.9400 . ?
C4 H4A 0.9400 . ?
C4 C3 1.385(6) . ?
N25 C94 1.143(9) . ?
C65 C66 1.397(5) . ?
C17 H17 0.9400 . ?
C17 C16 1.367(5) . ?
C3 H3 0.9400 . ?
C44 H44 0.9400 . ?
C44 C45 1.363(5) . ?
C40 H40 0.9400 . ?
C40 C39 1.368(6) . ?
C74 C75 1.453(6) . ?
C74 C73 1.395(5) . ?
C70 H70 0.9400 . ?
C70 C71 1.381(5) . ?
C50 H50 0.9400 . ?
C50 C49 1.365(6) . ?
C75 C76 1.401(5) . ?
C16 H16 0.9400 . ?
C39 H39 0.9400 . ?
C84 H84 0.9400 . ?
C84 C85 1.388(7) . ?
C49 H49 0.9400 . ?
C49 C48 1.374(6) . ?
C22 H22A 0.9400 . ?
C22 C23 1.371(6) . ?
C66 H66 0.9400 . ?
C66 C67 1.379(6) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C47 H47 0.9400 . ?
C47 C48 1.387(6) . ?
C48 H48 0.9400 . ?
C46 H46 0.9400 . ?
C46 C45 1.379(5) . ?
C85 H85 0.9400 . ?
C85 C86 1.377(7) . ?
C67 H67 0.9400 . ?
C67 C68 1.386(6) . ?
C94 C93 1.426(10) . ?
C73 H73 0.9400 . ?
C73 C72 1.384(7) . ?
C77 H77 0.9400 . ?
C77 C78 1.378(7) . ?
C77 C76 1.384(7) . ?
C78 H78 0.9400 . ?
C68 H68 0.9400 . ?
C86 H86 0.9400 . ?
C23 H23 0.9400 . ?
C72 H72 0.9400 . ?
C72 C71 1.346(7) . ?
C45 H45 0.9400 . ?
C76 H76 0.9400 . ?
C71 H71 0.9400 . ?
B3 F11B 1.309(9) . ?
B3 F10B 1.453(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(7) . ?
C88 C89B 1.415(8) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 H93C 0.9700 . ?
B4 F13B 1.433(12) . ?
B4 F16B 1.261(11) . ?
B4 F14B 1.234(15) . ?
N28A C100 1.130(8) . ?
C100 C99A 1.438(9) . ?
C99A H99A 0.9700 . ?
C99A H99B 0.9700 . ?
C99A H99C 0.9700 . ?
N27B C98B 1.130(8) . ?
C98B C97B 1.434(9) . ?
C97B H97A 0.9700 . ?
C97B H97B 0.9700 . ?
C97B H97C 0.9700 . ?
N27A C98A 1.146(9) . ?
C98A C97A 1.464(10) . ?
C97A H97D 0.9700 . ?
C97A H97E 0.9700 . ?
C97A H97F 0.9700 . ?
F5A B2A 1.334(8) . ?
F6A B2A 1.297(6) . ?
F8A B2A 1.343(11) . ?
F7A B2A 1.439(11) . ?
B2A F7B 1.619(17) . ?
B2A F6B 1.265(15) . ?
B2A F8B 1.264(13) . ?
C99B H99D 0.9700 . ?
C99B H99E 0.9700 . ?
C99B H99F 0.9700 . ?
C99B C1A 1.135(18) . ?
C1A N28B 1.49(2) . ?
N24B C92B 1.368(8) . ?
C92B H92B 0.9400 . ?
C92B C91B 1.335(9) . ?
C90B H90B 0.9400 . ?
C90B C89B 1.349(10) . ?
C90B C91B 1.331(11) . ?
C89B H89B 0.9400 . ?
C91B H91B 0.9400 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe0A N8 C29 C28 1.4(3) . . . . ?
Fe0A N8 C29 C30 178.3(2) . . . . ?
Fe0A N8 C33 C34 0.2(3) . . . . ?
Fe0A N8 C33 C32 -179.0(2) . . . . ?
Fe0A N7 C28 C29 -6.5(3) . . . . ?
Fe0A N7 C28 C27 174.1(2) . . . . ?
Fe0A N7 C24 C25 -174.1(3) . . . . ?
Fe0A N1 C5 C6 -7.0(3) . . . . ?
Fe0A N1 C5 C4 174.8(3) . . . . ?
Fe0A N1 C1 C2 -175.2(2) . . . . ?
Fe0A N2 C6 C5 -8.2(3) . . . . ?
Fe0A N2 C6 C7 168.5(2) . . . . ?
Fe0A N2 C10 C11 9.0(3) . . . . ?
Fe0A N2 C10 C9 -167.1(2) . . . . ?
Fe0A N3 C11 C10 -5.8(3) . . . . ?
Fe0A N3 C11 C12 173.32(17) . . . . ?
Fe0A N9 C34 C33 -13.1(3) . . . . ?
Fe0A N9 C34 C35 165.91(19) . . . . ?
Fe0B N16 C59 C58 165.83(17) . . . . ?
Fe0B N16 C59 C60 -13.1(3) . . . . ?
Fe0B N18 C69 C68 -174.6(3) . . . . ?
Fe0B N18 C65 C64 -5.8(3) . . . . ?
Fe0B N18 C65 C66 175.5(3) . . . . ?
Fe0B N17 C60 C59 0.4(3) . . . . ?
Fe0B N17 C60 C61 -179.0(2) . . . . ?
Fe0B N17 C64 C63 179.3(2) . . . . ?
Fe0B N17 C64 C65 1.4(3) . . . . ?
Fe0B N19 C74 C75 -7.0(3) . . . . ?
Fe0B N19 C74 C73 173.4(2) . . . . ?
Fe0B N19 C70 C71 -172.8(3) . . . . ?
Fe0B N21 C80 C79 -6.6(3) . . . . ?
Fe0B N21 C80 C81 172.72(19) . . . . ?
Fe0B N20 C79 C80 9.0(3) . . . . ?
Fe0B N20 C79 C78 -168.6(3) . . . . ?
Fe0B N20 C75 C74 -6.9(3) . . . . ?
Fe0B N20 C75 C76 169.6(3) . . . . ?
Fe0C N14 C56 C57 -13.7(3) . . . . ?
Fe0C N14 C56 C55 163.4(2) . . . . ?
Fe0C N14 C52 C51 16.4(4) . . . . ?
Fe0C N14 C52 C53 -163.9(3) . . . . ?
Fe0C N15 N16 Fe0B 27.2(4) . . . . ?
Fe0C N15 N16 C59 -170.29(19) . . . . ?
Fe0C N15 C57 C56 -6.5(3) . . . . ?
Fe0C N15 C57 C58 173.37(18) . . . . ?
Fe0C N11 C41 C42 16.5(3) . . . . ?
Fe0C N11 C41 C40 -163.7(3) . . . . ?
Fe0C N11 C37 C36 -13.9(3) . . . . ?
Fe0C N11 C37 C38 164.4(3) . . . . ?
Fe0C N10 N9 Fe0A 32.3(4) . . . . ?
Fe0C N10 N9 C34 -165.4(2) . . . . ?
Fe0C N10 C36 C35 169.82(19) . . . . ?
Fe0C N10 C36 C37 -10.1(3) . . . . ?
Fe0C N12 C42 C41 -2.1(4) . . . . ?
Fe0C N12 C42 C43 -179.2(2) . . . . ?
Fe0C N12 C46 C45 179.1(3) . . . . ?
Fe0C N13 C51 C52 6.6(4) . . . . ?
Fe0C N13 C51 C50 -173.0(3) . . . . ?
Fe0C N13 C47 C48 170.3(3) . . . . ?
N8 C29 C28 N7 3.4(4) . . . . ?
N8 C29 C28 C27 -177.2(3) . . . . ?
N8 C29 C30 C31 0.5(5) . . . . ?
N8 C33 C32 C31 0.7(5) . . . . ?
N7 C28 C27 C26 0.9(5) . . . . ?
N7 C24 C25 C26 0.4(5) . . . . ?
N1 C5 C4 C3 1.2(5) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
N2 C6 C5 N1 9.6(4) . . . . ?
N2 C6 C5 C4 -172.2(3) . . . . ?
N2 C6 C7 C8 -1.8(5) . . . . ?
N2 C10 C9 C8 -1.0(4) . . . . ?
N14 C56 C55 C54 0.5(5) . . . . ?
N14 C52 C53 C54 1.8(5) . . . . ?
N4 N3 C11 C10 179.3(2) . . . . ?
N4 N3 C11 C12 -1.6(3) . . . . ?
N15 N16 C59 C58 -1.6(3) . . . . ?
N15 N16 C59 C60 179.5(2) . . . . ?
N15 C57 C56 N14 13.6(3) . . . . ?
N15 C57 C56 C55 -163.5(3) . . . . ?
N15 C57 C58 C59 0.0(3) . . . . ?
N3 N4 C13 C14 179.6(2) . . . . ?
N3 N4 C13 C12 0.0(3) . . . . ?
N3 C11 C10 N2 -1.7(3) . . . . ?
N3 C11 C10 C9 174.0(3) . . . . ?
N3 C11 C12 C13 1.6(3) . . . . ?
N22 N21 C80 C79 179.2(2) . . . . ?
N22 N21 C80 C81 -1.5(3) . . . . ?
N11 C41 C42 N12 -8.6(4) . . . . ?
N11 C41 C42 C43 168.5(3) . . . . ?
N11 C41 C40 C39 0.8(6) . . . . ?
N11 C37 C38 C39 -1.1(5) . . . . ?
N5 C18 C19 N6 -9.5(4) . . . . ?
N5 C18 C19 C20 170.0(3) . . . . ?
N5 C18 C17 C16 -0.7(5) . . . . ?
N5 C14 C13 N4 30.9(4) . . . . ?
N5 C14 C13 C12 -149.6(3) . . . . ?
N5 C14 C15 C16 -2.6(5) . . . . ?
N16 Fe0B N20 C79 -103.5(2) . . . . ?
N16 Fe0B N20 C75 87.6(2) . . . . ?
N16 N15 C57 C56 179.1(2) . . . . ?
N16 N15 C57 C58 -1.0(3) . . . . ?
N16 C59 C58 C57 1.0(3) . . . . ?
N16 C59 C60 N17 8.6(3) . . . . ?
N16 C59 C60 C61 -172.1(3) . . . . ?
N10 N9 C34 C33 179.5(2) . . . . ?
N10 N9 C34 C35 -1.4(3) . . . . ?
N10 C36 C37 N11 16.0(4) . . . . ?
N10 C36 C37 C38 -162.3(3) . . . . ?
N18 Fe0B N20 C79 77.7(2) . . . . ?
N18 Fe0B N20 C75 -91.2(2) . . . . ?
N18 C69 C68 C67 -0.5(6) . . . . ?
N18 C65 C66 C67 -0.2(6) . . . . ?
N9 N10 C36 C35 -1.1(3) . . . . ?
N9 N10 C36 C37 179.0(2) . . . . ?
N9 C34 C33 N8 8.8(3) . . . . ?
N9 C34 C33 C32 -172.1(3) . . . . ?
N9 C34 C35 C36 0.7(3) . . . . ?
N17 C60 C61 C62 0.1(4) . . . . ?
N17 C64 C63 C62 -0.8(5) . . . . ?
N17 C64 C65 N18 3.0(4) . . . . ?
N17 C64 C65 C66 -178.3(3) . . . . ?
N19 Fe0B N20 C79 171.5(2) . . . . ?
N19 Fe0B N20 C75 2.6(2) . . . . ?
N19 C74 C75 N20 8.9(4) . . . . ?
N19 C74 C75 C76 -167.2(3) . . . . ?
N19 C74 C73 C72 0.1(5) . . . . ?
N19 C70 C71 C72 0.2(6) . . . . ?
N21 Fe0B N20 C79 -10.0(2) . . . . ?
N21 Fe0B N20 C75 -179.0(2) . . . . ?
N21 N22 C82 C83 -178.8(2) . . . . ?
N21 N22 C82 C81 -0.2(3) . . . . ?
N21 C80 C79 N20 -1.2(4) . . . . ?
N21 C80 C79 C78 176.3(3) . . . . ?
N21 C80 C81 C82 1.4(3) . . . . ?
N23 C83 C82 N22 31.5(4) . . . . ?
N23 C83 C82 C81 -146.7(3) . . . . ?
N23 C83 C84 C85 -1.9(6) . . . . ?
N23 C87 C86 C85 0.3(7) . . . . ?
N23 C87 C88 C89A 147.3(6) . . . . ?
N23 C87 C88 N24A -44.0(8) . . . . ?
N23 C87 C88 N24B 0.5(7) . . . . ?
N23 C87 C88 C89B 172.9(6) . . . . ?
N20 C79 C78 C77 -0.8(5) . . . . ?
N20 C75 C76 C77 -1.1(5) . . . . ?
N12 C42 C43 C44 0.9(5) . . . . ?
N12 C46 C45 C44 -1.2(6) . . . . ?
N13 C51 C52 N14 -14.5(4) . . . . ?
N13 C51 C52 C53 165.7(3) . . . . ?
N13 C51 C50 C49 1.9(7) . . . . ?
N13 C47 C48 C49 1.5(8) . . . . ?
C11 C10 C9 C8 -176.3(3) . . . . ?
C11 C12 C13 N4 -0.9(3) . . . . ?
C11 C12 C13 C14 179.5(3) . . . . ?
C6 N2 C10 C11 176.7(2) . . . . ?
C6 N2 C10 C9 0.7(4) . . . . ?
C6 C5 C4 C3 -176.9(3) . . . . ?
C6 C7 C8 C9 1.5(5) . . . . ?
C10 N2 C6 C5 -176.0(2) . . . . ?
C10 N2 C6 C7 0.8(4) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
C29 N8 C33 C34 177.5(2) . . . . ?
C29 N8 C33 C32 -1.6(4) . . . . ?
C29 C28 C27 C26 -178.5(3) . . . . ?
C29 C30 C31 C32 -1.4(5) . . . . ?
N6 C19 C20 C21 -3.2(6) . . . . ?
C18 N5 C14 C13 -177.5(2) . . . . ?
C18 N5 C14 C15 2.4(4) . . . . ?
C18 C19 C20 C21 177.2(3) . . . . ?
C18 C17 C16 C15 0.4(6) . . . . ?
C28 N7 C24 C25 1.2(4) . . . . ?
C28 C29 C30 C31 176.9(3) . . . . ?
C28 C27 C26 C25 0.7(6) . . . . ?
C34 C33 C32 C31 -178.3(3) . . . . ?
C34 C35 C36 N10 0.2(3) . . . . ?
C34 C35 C36 C37 -179.9(3) . . . . ?
C24 N7 C28 C29 177.6(3) . . . . ?
C24 N7 C28 C27 -1.8(4) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C83 N23 C87 C86 -1.7(6) . . . . ?
C83 N23 C87 C88 179.3(3) . . . . ?
C83 C84 C85 C86 0.4(7) . . . . ?
C33 N8 C29 C28 -176.0(2) . . . . ?
C33 N8 C29 C30 0.9(4) . . . . ?
C33 C34 C35 C36 179.5(3) . . . . ?
C33 C32 C31 C30 0.8(5) . . . . ?
C57 N15 N16 Fe0B -161.0(2) . . . . ?
C57 N15 N16 C59 1.6(3) . . . . ?
C57 C56 C55 C54 177.4(3) . . . . ?
C30 C29 C28 N7 -173.2(3) . . . . ?
C30 C29 C28 C27 6.2(5) . . . . ?
C19 N6 C23 C22 1.0(9) . . . . ?
C19 C18 C17 C16 179.3(3) . . . . ?
C19 C20 C21 C22 2.6(7) . . . . ?
C14 N5 C18 C19 179.3(2) . . . . ?
C14 N5 C18 C17 -0.7(4) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C56 N14 C52 C51 -179.3(3) . . . . ?
C56 N14 C52 C53 0.4(5) . . . . ?
C56 C57 C58 C59 179.9(3) . . . . ?
C56 C55 C54 C53 1.7(5) . . . . ?
C12 C11 C10 N2 179.5(3) . . . . ?
C12 C11 C10 C9 -4.8(5) . . . . ?
C13 N4 N3 Fe0A -171.9(2) . . . . ?
C13 N4 N3 C11 1.0(3) . . . . ?
C13 C14 C15 C16 177.3(3) . . . . ?
C41 N11 C37 C36 -178.1(3) . . . . ?
C41 N11 C37 C38 0.2(5) . . . . ?
C41 C42 C43 C44 -176.0(3) . . . . ?
C41 C40 C39 C38 -1.7(7) . . . . ?
C51 N13 C47 C48 -2.0(6) . . . . ?
C51 C52 C53 C54 -178.5(3) . . . . ?
C51 C50 C49 C48 -2.4(8) . . . . ?
C35 C34 C33 N8 -170.0(3) . . . . ?
C35 C34 C33 C32 9.1(5) . . . . ?
C35 C36 C37 N11 -163.8(3) . . . . ?
C35 C36 C37 C38 17.9(5) . . . . ?
C87 N23 C83 C82 -176.0(3) . . . . ?
C87 N23 C83 C84 2.5(5) . . . . ?
C87 C88 N24A C92A -168.1(6) . . . . ?
C87 C88 N24B C92B 177.4(6) . . . . ?
C87 C88 C89B C90B -176.6(8) . . . . ?
C59 C60 C61 C62 -179.1(3) . . . . ?
C58 C57 C56 N14 -166.3(3) . . . . ?
C58 C57 C56 C55 16.6(5) . . . . ?
C58 C59 C60 N17 -169.9(3) . . . . ?
C58 C59 C60 C61 9.3(5) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
C5 C6 C7 C8 174.4(3) . . . . ?
C5 C4 C3 C2 0.5(6) . . . . ?
C21 C22 C23 N6 -1.6(9) . . . . ?
C1 N1 C5 C6 176.4(3) . . . . ?
C1 N1 C5 C4 -1.9(4) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C36 N10 N9 Fe0A -160.8(2) . . . . ?
C36 N10 N9 C34 1.5(3) . . . . ?
C36 C37 C38 C39 177.1(3) . . . . ?
C7 C6 C5 N1 -166.9(3) . . . . ?
C7 C6 C5 C4 11.3(5) . . . . ?
C52 N14 C56 C57 -178.7(2) . . . . ?
C52 N14 C56 C55 -1.5(4) . . . . ?
C52 C51 C50 C49 -177.6(4) . . . . ?
C37 N11 C41 C42 -179.8(3) . . . . ?
C37 N11 C41 C40 -0.1(5) . . . . ?
C37 C38 C39 C40 1.8(6) . . . . ?
C60 N17 C64 C63 2.1(4) . . . . ?
C60 N17 C64 C65 -175.8(2) . . . . ?
C60 C59 C58 C57 179.6(3) . . . . ?
C60 C61 C62 C63 1.2(5) . . . . ?
C80 C79 C78 C77 -178.0(3) . . . . ?
C80 C81 C82 N22 -0.7(3) . . . . ?
C80 C81 C82 C83 177.6(3) . . . . ?
C15 C14 C13 N4 -149.0(3) . . . . ?
C15 C14 C13 C12 30.5(5) . . . . ?
C55 C54 C53 C52 -2.8(6) . . . . ?
C42 N12 C46 C45 1.8(6) . . . . ?
C42 C41 C40 C39 -179.5(4) . . . . ?
C42 C43 C44 C45 -0.3(6) . . . . ?
C64 N17 C60 C59 177.6(2) . . . . ?
C64 N17 C60 C61 -1.8(4) . . . . ?
C64 C63 C62 C61 -0.9(5) . . . . ?
C64 C65 C66 C67 -178.8(3) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C79 N20 C75 C74 -175.6(3) . . . . ?
C79 N20 C75 C76 0.9(4) . . . . ?
C79 C80 C81 C82 -179.6(3) . . . . ?
C63 C64 C65 N18 -174.7(3) . . . . ?
C63 C64 C65 C66 4.0(5) . . . . ?
C69 N18 C65 C64 178.3(3) . . . . ?
C69 N18 C65 C66 -0.4(5) . . . . ?
C81 C80 C79 N20 179.8(3) . . . . ?
C81 C80 C79 C78 -2.7(6) . . . . ?
C82 N22 N21 Fe0B -171.0(2) . . . . ?
C82 N22 N21 C80 1.1(3) . . . . ?
C82 C83 C84 C85 176.6(4) . . . . ?
C65 N18 C69 C68 0.7(5) . . . . ?
C65 C64 C63 C62 176.8(3) . . . . ?
C65 C66 C67 C68 0.4(6) . . . . ?
C17 C18 C19 N6 170.5(4) . . . . ?
C17 C18 C19 C20 -9.9(5) . . . . ?
C40 C41 C42 N12 171.6(3) . . . . ?
C40 C41 C42 C43 -11.3(5) . . . . ?
C74 N19 C70 C71 1.4(5) . . . . ?
C74 C75 C76 C77 174.8(4) . . . . ?
C74 C73 C72 C71 1.5(6) . . . . ?
C70 N19 C74 C75 178.0(3) . . . . ?
C70 N19 C74 C73 -1.6(4) . . . . ?
C50 C51 C52 N14 165.0(3) . . . . ?
C50 C51 C52 C53 -14.7(6) . . . . ?
C50 C49 C48 C47 0.8(8) . . . . ?
C75 N20 C79 C80 177.7(2) . . . . ?
C75 N20 C79 C78 0.1(4) . . . . ?
C75 C74 C73 C72 -179.4(3) . . . . ?
C84 C83 C82 N22 -147.0(3) . . . . ?
C84 C83 C82 C81 34.8(5) . . . . ?
C84 C85 C86 C87 0.3(8) . . . . ?
C66 C67 C68 C69 -0.1(6) . . . . ?
C47 N13 C51 C52 179.8(3) . . . . ?
C47 N13 C51 C50 0.2(5) . . . . ?
C46 N12 C42 C41 175.5(3) . . . . ?
C46 N12 C42 C43 -1.6(5) . . . . ?
C73 C74 C75 N20 -171.6(3) . . . . ?
C73 C74 C75 C76 12.3(6) . . . . ?
C73 C72 C71 C70 -1.7(6) . . . . ?
C78 C77 C76 C75 0.4(6) . . . . ?
C86 C87 C88 C89A -31.7(8) . . . . ?
C86 C87 C88 N24A 137.0(7) . . . . ?
C86 C87 C88 N24B -178.5(6) . . . . ?
C86 C87 C88 C89B -6.1(8) . . . . ?
C23 N6 C19 C18 -179.0(4) . . . . ?
C23 N6 C19 C20 1.5(7) . . . . ?
C76 C77 C78 C79 0.6(6) . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C92A N24A C88 0.0 . . . . ?
C91A C90A C89A C88 0.0 . . . . ?
C90A C89A C88 C87 169.2(5) . . . . ?
C90A C89A C88 N24A 0.0 . . . . ?
C89A C88 N24A C92A 0.0 . . . . ?
C88 C87 C86 C85 179.3(5) . . . . ?
C88 N24B C92B C91B 1.5(14) . . . . ?
N24A C92A C91A C90A 0.0 . . . . ?
N24B C88 C89B C90B -4.1(13) . . . . ?
N24B C92B C91B C90B -7.4(15) . . . . ?
C89B C88 N24B C92B 4.3(11) . . . . ?
C89B C90B C91B C92B 7.5(18) . . . . ?
C91B C90B C89B C88 -1.9(18) . . . . ?
