#------------------------------------------------------------------------------
#$Date: 2022-09-02 05:02:30 +0300 (Fri, 02 Sep 2022) $
#$Revision: 277574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109064.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2109064
loop_
_publ_author_name
'Ragusa, Arianna C.'
'Peloquin, Andrew J.'
'Shahani, Marjan M.'
'Dowling, Keri N.'
'Golen, James A.'
'McMillen, Colin D.'
'Rabinovich, Daniel'
'Pennington, William T.'
_publ_section_title
;
 Heterocyclic 1,3-diazepine-based thiones and selones as versatile
 halogen-bond acceptors
;
_journal_coeditor_code           RM5061
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622008150
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         '3(C6 F3 I3), 3(C23 H30 N2 S)'
_chemical_formula_sum            'C87 H90 F9 I9 N6 S3'
_chemical_formula_weight         2628.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-06-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.162(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.226(4)
_cell_length_b                   7.9811(9)
_cell_length_c                   30.341(4)
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.65
_cell_volume                     9123.3(18)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            105324
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_min         2.162
_diffrn_source                   'Incoatec I\mS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.192
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2 (Bruker AXS Inc., 2017)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         17944
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0533
_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)+146.2483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15994
_reflns_number_total             17944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5061sup1.cif
_cod_data_source_block           SDiazMesS_135F3I3B
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               2109064
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.411
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C27, C27B}
3. Uiso/Uaniso restraints and constraints
C25 \\sim C25B \\sim C26 \\sim C26B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C27) = Uanis(C27B)
4. Others
 Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=
 Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C25B(H25C,H25D), C26B(H26C,H26D), C27B(H27C,H27D),
 C28(H28A,H28B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C17(H17), C19(H19), C31(H31), C33(H33), C40(H40), C42(H42),
 C54(H54), C56(H56), C63(H63), C65(H65)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I1 I 0.17983(2) 0.60761(7) 0.24302(2) 0.02195(12) Uani 1 1 d . . . . .
I2 I 0.26052(2) 0.33085(8) 0.42738(2) 0.03294(15) Uani 1 1 d . . . . .
I3 I 0.33980(2) 0.70126(7) 0.31303(2) 0.02390(12) Uani 1 1 d . . . . .
I4 I 0.09592(2) 0.60928(7) 0.31138(2) 0.01897(11) Uani 1 1 d . . . . .
I5 I 0.18014(2) 0.31948(7) 0.49485(2) 0.01975(11) Uani 1 1 d . . . . .
I6 I 0.03400(2) 0.60775(7) 0.47380(2) 0.02249(12) Uani 1 1 d . . . . .
I7 I 0.33688(2) 0.32337(8) 0.56956(2) 0.02727(13) Uani 1 1 d . . . . .
I8 I 0.41843(2) 0.62225(7) 0.44655(2) 0.02791(13) Uani 1 1 d . . . . .
I9 I 0.49712(2) 0.27904(7) 0.62240(2) 0.02750(13) Uani 1 1 d . . . . .
S1 S 0.09289(5) 0.7364(2) 0.20907(6) 0.0179(4) Uani 1 1 d . . . . .
S2 S 0.25318(5) 0.1634(3) 0.55724(7) 0.0214(4) Uani 1 1 d . . . . .
S3 S 0.42010(5) -0.1297(2) 0.32167(6) 0.0159(4) Uani 1 1 d . . . . .
F1 F 0.19920(12) 0.4077(7) 0.33644(16) 0.0278(11) Uani 1 1 d . . . . .
F2 F 0.32154(12) 0.5048(7) 0.39387(16) 0.0276(11) Uani 1 1 d . . . . .
F3 F 0.26055(12) 0.6883(6) 0.24578(16) 0.0230(10) Uani 1 1 d . . . . .
F4 F 0.15701(12) 0.4352(6) 0.39062(15) 0.0224(10) Uani 1 1 d . . . . .
F5 F 0.10977(12) 0.4499(6) 0.51654(14) 0.0219(10) Uani 1 1 d . . . . .
F6 F 0.04210(12) 0.6477(6) 0.37315(16) 0.0240(11) Uani 1 1 d . . . . .
F7 F 0.35567(13) 0.5225(7) 0.48909(17) 0.0318(12) Uani 1 1 d . . . . .
F8 F 0.47977(13) 0.4791(7) 0.52924(18) 0.0316(12) Uani 1 1 d . . . . .
F9 F 0.41692(13) 0.2753(6) 0.62890(16) 0.0263(11) Uani 1 1 d . . . . .
N1 N 0.07208(17) 0.9446(8) 0.1389(2) 0.0179(14) Uani 1 1 d . . . . .
N2 N 0.0671(2) 1.0445(9) 0.2085(2) 0.0252(16) Uani 1 1 d . . . . .
N3 N 0.24705(18) -0.1699(9) 0.5498(2) 0.0225(15) Uani 1 1 d . . . . .
N4 N 0.24184(17) -0.0554(9) 0.6179(2) 0.0197(14) Uani 1 1 d . . . . .
N5 N 0.40947(18) 0.1114(8) 0.2590(2) 0.0202(14) Uani 1 1 d . . . . .
N6 N 0.41815(17) 0.2010(8) 0.3343(2) 0.0151(13) Uani 1 1 d . . . . .
C1 C 0.0767(2) 0.9211(10) 0.1846(3) 0.0174(16) Uani 1 1 d . . . . .
C2 C 0.0710(2) 1.1059(11) 0.1138(3) 0.0266(19) Uani 1 1 d . . . . .
H2A H 0.045899 1.136065 0.099050 0.032 Uiso 1 1 calc R U . . .
H2B H 0.082815 1.090584 0.089218 0.032 Uiso 1 1 calc R U . . .
C3 C 0.0891(3) 1.2518(12) 0.1452(3) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.111394 1.211015 0.166796 0.045 Uiso 1 1 calc R U . . .
H3B H 0.095337 1.341319 0.126186 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0651(3) 1.3240(12) 0.1723(3) 0.043(3) Uani 1 1 d . . . . .
H4A H 0.079703 1.381108 0.200151 0.052 Uiso 1 1 calc R U . . .
H4B H 0.048802 1.407546 0.153341 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0440(3) 1.1851(11) 0.1858(3) 0.033(2) Uani 1 1 d . . . . .
H5A H 0.031008 1.230006 0.206918 0.040 Uiso 1 1 calc R U . . .
H5B H 0.026246 1.142686 0.158062 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0712(2) 0.8008(11) 0.1103(3) 0.0204(17) Uani 1 1 d . . . . .
C7 C 0.1009(3) 0.7584(13) 0.0951(3) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.0981(3) 0.6298(15) 0.0649(3) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.118005 0.602602 0.054303 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0672(3) 0.5364(12) 0.0489(3) 0.041(3) Uani 1 1 d . . . . .
C10 C 0.0382(3) 0.5768(11) 0.0650(3) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.017019 0.513016 0.054878 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0397(2) 0.7087(10) 0.0955(3) 0.0209(17) Uani 1 1 d . . . . .
C12 C 0.1346(2) 0.8496(16) 0.1130(3) 0.043(3) Uani 1 1 d . . . . .
H12A H 0.147797 0.801277 0.142511 0.065 Uiso 1 1 calc R U . . .
H12B H 0.129694 0.967951 0.117169 0.065 Uiso 1 1 calc R U . . .
H12C H 0.148836 0.839944 0.091146 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0651(5) 0.3969(15) 0.0140(4) 0.072(5) Uani 1 1 d . . . . .
H13A H 0.053515 0.298722 0.022884 0.108 Uiso 1 1 calc R U . . .
H13B H 0.089126 0.366600 0.013165 0.108 Uiso 1 1 calc R U . . .
H13C H 0.051357 0.435446 -0.016381 0.108 Uiso 1 1 calc R U . . .
C14 C 0.0086(2) 0.7449(12) 0.1141(3) 0.028(2) Uani 1 1 d . . . . .
H14A H -0.010565 0.664961 0.101057 0.042 Uiso 1 1 calc R U . . .
H14B H 0.000029 0.859118 0.105620 0.042 Uiso 1 1 calc R U . . .
H14C H 0.015965 0.734178 0.147553 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0747(2) 1.0402(10) 0.2585(3) 0.0216(18) Uani 1 1 d . . . . .
C16 C 0.0461(2) 0.9990(11) 0.2757(3) 0.0244(18) Uani 1 1 d . . . . .
C17 C 0.0521(3) 1.0092(11) 0.3234(3) 0.028(2) Uani 1 1 d . . . . .
H17 H 0.033180 0.983736 0.336135 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0841(3) 1.0540(11) 0.3523(3) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.1118(3) 1.0913(11) 0.3339(3) 0.031(2) Uani 1 1 d . . . . .
H19 H 0.134250 1.121162 0.353940 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1076(2) 1.0860(11) 0.2863(3) 0.0259(19) Uani 1 1 d . . . . .
C21 C 0.0113(3) 0.9353(13) 0.2459(3) 0.034(2) Uani 1 1 d . . . . .
H21A H -0.007652 0.962998 0.259955 0.052 Uiso 1 1 calc R U . . .
H21B H 0.012561 0.813405 0.242658 0.052 Uiso 1 1 calc R U . . .
H21C H 0.006247 0.987755 0.215542 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0897(3) 1.0617(13) 0.4037(3) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.078763 1.163877 0.411507 0.059 Uiso 1 1 calc R U . . .
H22B H 0.115173 1.062585 0.419328 0.059 Uiso 1 1 calc R U . . .
H22C H 0.078731 0.963529 0.413651 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1379(3) 1.1296(14) 0.2663(3) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.140989 1.039430 0.245821 0.061 Uiso 1 1 calc R U . . .
H23B H 0.159869 1.142806 0.291255 0.061 Uiso 1 1 calc R U . . .
H23C H 0.132554 1.234516 0.249027 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2471(2) -0.0323(11) 0.5761(3) 0.0197(17) Uani 1 1 d . . . . .
C25 C 0.2526(3) -0.3544(15) 0.5606(4) 0.022(2) Uani 0.717(14) 1 d . U P A 1
H25A H 0.265423 -0.405159 0.539974 0.027 Uiso 0.717(14) 1 calc R U P A 1
H25B H 0.229303 -0.410526 0.554785 0.027 Uiso 0.717(14) 1 calc R U P A 1
C26 C 0.2737(3) -0.3823(15) 0.6100(4) 0.021(2) Uani 0.717(14) 1 d . U P A 1
H26A H 0.293930 -0.303153 0.618251 0.025 Uiso 0.717(14) 1 calc R U P A 1
H26B H 0.283371 -0.497692 0.613659 0.025 Uiso 0.717(14) 1 calc R U P A 1
C27 C 0.2489(3) -0.3548(12) 0.6437(3) 0.040(3) Uani 0.717(14) 1 d . . P A 1
H27A H 0.234714 -0.457296 0.643878 0.048 Uiso 0.717(14) 1 calc R U P A 1
H27B H 0.264066 -0.335896 0.675352 0.048 Uiso 0.717(14) 1 calc R U P A 1
C25B C 0.2680(9) -0.310(4) 0.5804(11) 0.022(4) Uani 0.283(14) 1 d . U P A 2
H25C H 0.279248 -0.379329 0.561226 0.027 Uiso 0.283(14) 1 calc R U P A 2
H25D H 0.287475 -0.256558 0.604276 0.027 Uiso 0.283(14) 1 calc R U P A 2
C26B C 0.2487(8) -0.425(4) 0.6040(10) 0.021(4) Uani 0.283(14) 1 d . U P A 2
H26C H 0.224014 -0.442264 0.584917 0.025 Uiso 0.283(14) 1 calc R U P A 2
H26D H 0.260681 -0.535819 0.609387 0.025 Uiso 0.283(14) 1 calc R U P A 2
C27B C 0.2489(3) -0.3548(12) 0.6437(3) 0.040(3) Uani 0.283(14) 1 d . . P A 2
H27C H 0.273064 -0.317550 0.660673 0.048 Uiso 0.283(14) 1 calc R U P A 2
H27D H 0.239904 -0.432974 0.663223 0.048 Uiso 0.283(14) 1 calc R U P A 2
C28 C 0.2241(2) -0.2068(13) 0.6290(3) 0.033(2) Uani 1 1 d . . . . .
H28A H 0.204784 -0.239241 0.601637 0.039 Uiso 1 1 calc R U . A 1
H28B H 0.213255 -0.179596 0.653876 0.039 Uiso 1 1 calc R U . A 1
C29 C 0.2394(3) -0.1518(11) 0.5006(3) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.2036(3) -0.1523(11) 0.4748(3) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.1960(4) -0.1423(12) 0.4271(4) 0.046(3) Uani 1 1 d . . . . .
H31 H 0.171917 -0.144533 0.409126 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2222(4) -0.1294(13) 0.4053(4) 0.048(3) Uani 1 1 d . . . . .
C33 C 0.2576(4) -0.1335(11) 0.4317(4) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.275722 -0.128316 0.416613 0.060 Uiso 1 1 calc R U . . .
C34 C 0.2676(3) -0.1454(12) 0.4810(4) 0.038(2) Uani 1 1 d . . . . .
C35 C 0.1745(2) -0.1655(11) 0.4962(3) 0.032(2) Uani 1 1 d . . . . .
H35A H 0.177249 -0.268718 0.514368 0.048 Uiso 1 1 calc R U . . .
H35B H 0.151803 -0.167798 0.472364 0.048 Uiso 1 1 calc R U . . .
H35C H 0.175112 -0.068725 0.516321 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2148(4) -0.1041(16) 0.3544(4) 0.067(4) Uani 1 1 d . . . . .
H36A H 0.192497 -0.160199 0.338563 0.101 Uiso 1 1 calc R U . . .
H36B H 0.234217 -0.151629 0.343922 0.101 Uiso 1 1 calc R U . . .
H36C H 0.212732 0.016002 0.347412 0.101 Uiso 1 1 calc R U . . .
C37 C 0.3051(3) -0.1484(15) 0.5089(5) 0.056(4) Uani 1 1 d . . . . .
H37A H 0.307389 -0.087180 0.537571 0.085 Uiso 1 1 calc R U . . .
H37B H 0.319950 -0.095233 0.491750 0.085 Uiso 1 1 calc R U . . .
H37C H 0.312661 -0.264695 0.515830 0.085 Uiso 1 1 calc R U . . .
C38 C 0.2466(2) 0.0809(11) 0.6516(3) 0.0223(18) Uani 1 1 d . . . . .
C39 C 0.2799(2) 0.1049(11) 0.6821(3) 0.0215(17) Uani 1 1 d . . . . .
C40 C 0.2817(2) 0.2149(11) 0.7180(3) 0.0258(19) Uani 1 1 d . . . . .
H40 H 0.304249 0.234108 0.739215 0.031 Uiso 1 1 calc R U . . .
C41 C 0.2529(2) 0.2977(11) 0.7249(3) 0.0259(19) Uani 1 1 d . . . . .
C42 C 0.2198(2) 0.2732(12) 0.6932(3) 0.028(2) Uani 1 1 d . . . . .
H42 H 0.199577 0.331298 0.696895 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2161(2) 0.1635(12) 0.6561(3) 0.0258(19) Uani 1 1 d . . . . .
C44 C 0.3124(2) 0.0187(12) 0.6760(3) 0.029(2) Uani 1 1 d . . . . .
H44A H 0.307102 -0.100078 0.669140 0.044 Uiso 1 1 calc R U . . .
H44B H 0.331789 0.028983 0.704288 0.044 Uiso 1 1 calc R U . . .
H44C H 0.319332 0.071008 0.650606 0.044 Uiso 1 1 calc R U . . .
C45 C 0.2553(3) 0.4072(13) 0.7661(3) 0.036(2) Uani 1 1 d . . . . .
H45A H 0.257443 0.336673 0.793160 0.054 Uiso 1 1 calc R U . . .
H45B H 0.233908 0.476275 0.760619 0.054 Uiso 1 1 calc R U . . .
H45C H 0.276219 0.479845 0.771279 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1799(2) 0.1368(13) 0.6222(3) 0.033(2) Uani 1 1 d . . . . .
H46A H 0.167092 0.049633 0.633753 0.049 Uiso 1 1 calc R U . . .
H46B H 0.182964 0.101852 0.592508 0.049 Uiso 1 1 calc R U . . .
H46C H 0.166432 0.241623 0.618321 0.049 Uiso 1 1 calc R U . . .
C47 C 0.4162(2) 0.0739(11) 0.3039(3) 0.0184(16) Uani 1 1 d . . . . .
C48 C 0.3921(2) 0.2719(11) 0.2392(3) 0.0264(19) Uani 1 1 d . . . . .
H48A H 0.374718 0.305475 0.255830 0.032 Uiso 1 1 calc R U . . .
H48B H 0.378984 0.254183 0.206622 0.032 Uiso 1 1 calc R U . . .
C49 C 0.4189(2) 0.4112(10) 0.2426(3) 0.0226(18) Uani 1 1 d . . . . .
H49A H 0.433152 0.389480 0.220949 0.027 Uiso 1 1 calc R U . . .
H49B H 0.406369 0.519212 0.234181 0.027 Uiso 1 1 calc R U . . .
C50 C 0.4429(2) 0.4211(12) 0.2907(3) 0.028(2) Uani 1 1 d . . . . .
H50A H 0.453250 0.534890 0.295980 0.034 Uiso 1 1 calc R U . . .
H50B H 0.462619 0.340543 0.293940 0.034 Uiso 1 1 calc R U . . .
C51 C 0.4237(2) 0.3828(10) 0.3277(3) 0.0220(17) Uani 1 1 d . . . . .
H51A H 0.437745 0.430735 0.357315 0.026 Uiso 1 1 calc R U . . .
H51B H 0.400310 0.439402 0.319176 0.026 Uiso 1 1 calc R U . . .
C52 C 0.4131(2) -0.0127(10) 0.2260(3) 0.0193(17) Uani 1 1 d . . . . .
C53 C 0.4467(2) -0.0513(11) 0.2208(3) 0.0219(18) Uani 1 1 d . . . . .
C54 C 0.4481(2) -0.1629(11) 0.1857(3) 0.0232(18) Uani 1 1 d . . . . .
H54 H 0.470583 -0.192918 0.181994 0.028 Uiso 1 1 calc R U . . .
C55 C 0.4176(2) -0.2313(10) 0.1561(3) 0.0225(18) Uani 1 1 d . . . . .
C56 C 0.3851(2) -0.1928(11) 0.1631(3) 0.0248(18) Uani 1 1 d . . . . .
H56 H 0.364293 -0.242455 0.143700 0.030 Uiso 1 1 calc R U . . .
C57 C 0.3819(2) -0.0829(11) 0.1978(3) 0.0254(19) Uani 1 1 d . . . . .
C58 C 0.4793(2) 0.0247(13) 0.2509(3) 0.034(2) Uani 1 1 d . . . . .
H58A H 0.479854 0.144329 0.243836 0.051 Uiso 1 1 calc R U . . .
H58B H 0.500148 -0.030650 0.245805 0.051 Uiso 1 1 calc R U . . .
H58C H 0.479396 0.010912 0.283042 0.051 Uiso 1 1 calc R U . . .
C59 C 0.4202(3) -0.3455(11) 0.1178(3) 0.028(2) Uani 1 1 d . . . . .
H59A H 0.427732 -0.280823 0.094702 0.042 Uiso 1 1 calc R U . . .
H59B H 0.396976 -0.396176 0.103702 0.042 Uiso 1 1 calc R U . . .
H59C H 0.437611 -0.433816 0.130068 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3461(2) -0.0464(13) 0.2038(3) 0.031(2) Uani 1 1 d . . . . .
H60A H 0.335281 0.047153 0.183908 0.047 Uiso 1 1 calc R U . . .
H60B H 0.348527 -0.016677 0.235893 0.047 Uiso 1 1 calc R U . . .
H60C H 0.330992 -0.145863 0.195625 0.047 Uiso 1 1 calc R U . . .
C61 C 0.4160(2) 0.1624(10) 0.3802(3) 0.0177(16) Uani 1 1 d . . . . .
C62 C 0.3819(2) 0.1475(9) 0.3873(3) 0.0183(17) Uani 1 1 d . . . . .
C63 C 0.3803(3) 0.1079(11) 0.4312(3) 0.030(2) Uani 1 1 d . . . . .
H63 H 0.357796 0.096748 0.436894 0.036 Uiso 1 1 calc R U . . .
C64 C 0.4106(3) 0.0845(10) 0.4668(3) 0.031(2) Uani 1 1 d . . . . .
C65 C 0.4434(3) 0.1088(11) 0.4592(3) 0.028(2) Uani 1 1 d . . . . .
H65 H 0.464092 0.098498 0.484297 0.034 Uiso 1 1 calc R U . . .
C66 C 0.4471(2) 0.1481(10) 0.4158(3) 0.0213(17) Uani 1 1 d . . . . .
C67 C 0.3486(2) 0.1714(10) 0.3483(3) 0.0266(19) Uani 1 1 d . . . . .
H67A H 0.327778 0.148776 0.359224 0.040 Uiso 1 1 calc R U . . .
H67B H 0.348852 0.094058 0.323333 0.040 Uiso 1 1 calc R U . . .
H67C H 0.347587 0.287030 0.337123 0.040 Uiso 1 1 calc R U . . .
C68 C 0.4071(3) 0.0245(12) 0.5125(3) 0.043(3) Uani 1 1 d . . . . .
H68A H 0.430089 0.033908 0.535695 0.064 Uiso 1 1 calc R U . . .
H68B H 0.399380 -0.092789 0.509904 0.064 Uiso 1 1 calc R U . . .
H68C H 0.389526 0.093365 0.521671 0.064 Uiso 1 1 calc R U . . .
C69 C 0.4830(2) 0.1758(12) 0.4082(3) 0.028(2) Uani 1 1 d . . . . .
H69A H 0.483346 0.127609 0.378625 0.042 Uiso 1 1 calc R U . . .
H69B H 0.501282 0.121551 0.432866 0.042 Uiso 1 1 calc R U . . .
H69C H 0.487883 0.296271 0.408221 0.042 Uiso 1 1 calc R U . . .
C70 C 0.2286(2) 0.5507(10) 0.2898(3) 0.0198(17) Uani 1 1 d . . . . .
C71 C 0.2296(2) 0.4687(10) 0.3308(3) 0.0209(17) Uani 1 1 d . . . . .
C72 C 0.2606(2) 0.4503(10) 0.3662(3) 0.0221(17) Uani 1 1 d . . . . .
C73 C 0.2914(2) 0.5168(10) 0.3599(3) 0.0201(17) Uani 1 1 d . . . . .
C74 C 0.2920(2) 0.5976(10) 0.3193(3) 0.0198(17) Uani 1 1 d . . . . .
C75 C 0.2606(2) 0.6095(10) 0.2850(3) 0.0196(17) Uani 1 1 d . . . . .
C76 C 0.0996(2) 0.5435(10) 0.3796(3) 0.0163(16) Uani 1 1 d . . . . .
C77 C 0.1304(2) 0.4711(10) 0.4078(3) 0.0188(16) Uani 1 1 d . . . . .
C78 C 0.1343(2) 0.4380(10) 0.4542(3) 0.0171(16) Uani 1 1 d . . . . .
C79 C 0.1065(2) 0.4796(10) 0.4717(2) 0.0166(16) Uani 1 1 d . . . . .
C80 C 0.0749(2) 0.5486(10) 0.4451(3) 0.0162(16) Uani 1 1 d . . . . .
C81 C 0.0726(2) 0.5793(10) 0.3991(3) 0.0177(16) Uani 1 1 d . . . . .
C82 C 0.3852(2) 0.4017(11) 0.5597(3) 0.0216(17) Uani 1 1 d . . . . .
C83 C 0.3866(2) 0.4783(10) 0.5193(3) 0.0220(18) Uani 1 1 d . . . . .
C84 C 0.4177(2) 0.5104(10) 0.5083(3) 0.0212(17) Uani 1 1 d . . . . .
C85 C 0.4490(2) 0.4574(10) 0.5396(3) 0.0217(17) Uani 1 1 d . . . . .
C86 C 0.4493(2) 0.3797(10) 0.5801(3) 0.0202(17) Uani 1 1 d . . . . .
C87 C 0.4175(2) 0.3553(10) 0.5903(3) 0.0212(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C1 N1 C2 128.0(7) . . ?
C1 N1 C6 118.8(6) . . ?
C6 N1 C2 112.9(6) . . ?
C1 N2 C5 122.1(7) . . ?
C1 N2 C15 122.5(7) . . ?
C15 N2 C5 114.9(7) . . ?
C24 N3 C25 133.3(8) . . ?
C24 N3 C25B 108.7(14) . . ?
C24 N3 C29 119.4(7) . . ?
C29 N3 C25 107.2(7) . . ?
C29 N3 C25B 128.2(13) . . ?
C24 N4 C28 121.8(7) . . ?
C24 N4 C38 122.0(7) . . ?
C38 N4 C28 115.1(7) . . ?
C47 N5 C48 122.3(7) . . ?
C47 N5 C52 121.3(7) . . ?
C52 N5 C48 115.6(6) . . ?
C47 N6 C51 128.3(7) . . ?
C47 N6 C61 119.1(6) . . ?
C61 N6 C51 112.6(6) . . ?
N1 C1 S1 119.5(6) . . ?
N2 C1 S1 122.2(6) . . ?
N2 C1 N1 118.3(7) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
N1 C2 C3 113.1(7) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.6(8) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.7(8) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 111.8(8) . . ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 N1 120.7(8) . . ?
C11 C6 N1 118.9(7) . . ?
C11 C6 C7 120.3(8) . . ?
C6 C7 C12 120.0(9) . . ?
C8 C7 C6 118.9(10) . . ?
C8 C7 C12 121.1(9) . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.7(9) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 118.1(9) . . ?
C8 C9 C13 120.5(11) . . ?
C10 C9 C13 121.4(12) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(10) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C14 120.9(7) . . ?
C10 C11 C6 118.6(8) . . ?
C10 C11 C14 120.4(8) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N2 116.1(8) . . ?
C20 C15 N2 121.0(8) . . ?
C20 C15 C16 122.7(8) . . ?
C15 C16 C17 116.8(8) . . ?
C15 C16 C21 122.8(8) . . ?
C17 C16 C21 120.3(8) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.6(9) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 118.9(9) . . ?
C17 C18 C22 121.1(9) . . ?
C19 C18 C22 120.0(10) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(9) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C19 117.4(8) . . ?
C15 C20 C23 121.2(8) . . ?
C19 C20 C23 121.4(9) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 S2 121.6(6) . . ?
N4 C24 S2 120.7(7) . . ?
N4 C24 N3 117.7(7) . . ?
N3 C25 H25A 109.4 . . ?
N3 C25 H25B 109.4 . . ?
N3 C25 C26 111.3(10) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.4(9) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 111.7(8) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
N3 C25B H25C 107.7 . . ?
N3 C25B H25D 107.7 . . ?
H25C C25B H25D 107.1 . . ?
C26B C25B N3 119(2) . . ?
C26B C25B H25C 107.7 . . ?
C26B C25B H25D 107.7 . . ?
C25B C26B H26C 110.3 . . ?
C25B C26B H26D 110.3 . . ?
H26C C26B H26D 108.5 . . ?
C27B C26B C25B 107(2) . . ?
C27B C26B H26C 110.3 . . ?
C27B C26B H26D 110.3 . . ?
C26B C27B H27C 111.2 . . ?
C26B C27B H27D 111.2 . . ?
C26B C27B C28 102.8(14) . . ?
H27C C27B H27D 109.1 . . ?
C28 C27B H27C 111.2 . . ?
C28 C27B H27D 111.2 . . ?
N4 C28 C27 113.6(7) . . ?
N4 C28 C27B 113.6(7) . . ?
N4 C28 H28A 108.8 . . ?
N4 C28 H28B 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 N3 117.4(8) . . ?
C34 C29 N3 118.9(9) . . ?
C34 C29 C30 123.5(9) . . ?
C29 C30 C35 122.4(8) . . ?
C31 C30 C29 117.8(10) . . ?
C31 C30 C35 119.8(10) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.1(12) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 118.6(10) . . ?
C31 C32 C36 123.2(12) . . ?
C33 C32 C36 118.2(12) . . ?
C32 C33 H33 118.6 . . ?
C32 C33 C34 122.8(11) . . ?
C34 C33 H33 118.6 . . ?
C29 C34 C33 115.1(11) . . ?
C29 C34 C37 122.3(10) . . ?
C33 C34 C37 122.6(10) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N4 118.6(7) . . ?
C39 C38 C43 122.7(8) . . ?
C43 C38 N4 117.9(8) . . ?
C38 C39 C44 121.8(8) . . ?
C40 C39 C38 116.4(8) . . ?
C40 C39 C44 121.7(8) . . ?
C39 C40 H40 118.0 . . ?
C41 C40 C39 124.0(8) . . ?
C41 C40 H40 118.0 . . ?
C40 C41 C42 118.3(9) . . ?
C40 C41 C45 122.8(9) . . ?
C42 C41 C45 118.8(9) . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(9) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C46 121.9(8) . . ?
C42 C43 C38 118.1(8) . . ?
C42 C43 C46 119.9(8) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 S3 120.4(6) . . ?
N5 C47 N6 118.7(7) . . ?
N6 C47 S3 120.9(6) . . ?
N5 C48 H48A 109.3 . . ?
N5 C48 H48B 109.3 . . ?
N5 C48 C49 111.8(7) . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 C48 109.9(7) . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C49 C50 C51 113.3(7) . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
N6 C51 C50 114.1(7) . . ?
N6 C51 H51A 108.7 . . ?
N6 C51 H51B 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C53 C52 N5 120.4(7) . . ?
C57 C52 N5 117.2(7) . . ?
C57 C52 C53 122.2(7) . . ?
C52 C53 C58 121.1(8) . . ?
C54 C53 C52 117.5(8) . . ?
C54 C53 C58 121.4(8) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 122.1(8) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 C59 120.3(8) . . ?
C56 C55 C54 118.5(8) . . ?
C56 C55 C59 121.1(8) . . ?
C55 C56 H56 118.9 . . ?
C55 C56 C57 122.2(8) . . ?
C57 C56 H56 118.9 . . ?
C52 C57 C56 117.5(8) . . ?
C52 C57 C60 122.7(8) . . ?
C56 C57 C60 119.9(8) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N6 118.3(7) . . ?
C66 C61 N6 119.3(7) . . ?
C66 C61 C62 122.4(7) . . ?
C61 C62 C67 121.2(7) . . ?
C63 C62 C61 117.6(8) . . ?
C63 C62 C67 121.3(8) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.5(9) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C65 119.4(8) . . ?
C63 C64 C68 118.9(10) . . ?
C65 C64 C68 121.7(9) . . ?
C64 C65 H65 118.9 . . ?
C64 C65 C66 122.3(8) . . ?
C66 C65 H65 118.9 . . ?
C61 C66 C65 116.7(8) . . ?
C61 C66 C69 121.7(7) . . ?
C65 C66 C69 121.7(8) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 I1 120.1(6) . . ?
C75 C70 I1 122.7(6) . . ?
C75 C70 C71 116.7(7) . . ?
F1 C71 C70 118.5(7) . . ?
F1 C71 C72 118.6(7) . . ?
C72 C71 C70 122.8(7) . . ?
C71 C72 I2 121.3(6) . . ?
C73 C72 I2 121.1(6) . . ?
C73 C72 C71 117.6(8) . . ?
F2 C73 C72 119.0(7) . . ?
F2 C73 C74 119.0(7) . . ?
C72 C73 C74 122.0(8) . . ?
C73 C74 I3 119.7(6) . . ?
C75 C74 I3 122.4(6) . . ?
C75 C74 C73 117.8(7) . . ?
F3 C75 C70 118.2(7) . . ?
F3 C75 C74 118.8(7) . . ?
C74 C75 C70 122.9(8) . . ?
C77 C76 I4 121.3(6) . . ?
C81 C76 I4 121.3(6) . . ?
C81 C76 C77 117.3(7) . . ?
F4 C77 C76 119.4(7) . . ?
F4 C77 C78 118.7(7) . . ?
C76 C77 C78 121.9(7) . . ?
C77 C78 I5 120.7(6) . . ?
C79 C78 I5 121.5(6) . . ?
C79 C78 C77 117.8(7) . . ?
F5 C79 C78 118.7(7) . . ?
F5 C79 C80 118.3(7) . . ?
C78 C79 C80 122.9(7) . . ?
C79 C80 I6 120.8(5) . . ?
C79 C80 C81 116.8(7) . . ?
C81 C80 I6 122.4(6) . . ?
F6 C81 C76 119.7(7) . . ?
F6 C81 C80 117.0(7) . . ?
C76 C81 C80 123.2(7) . . ?
C83 C82 I7 121.3(6) . . ?
C83 C82 C87 117.1(7) . . ?
C87 C82 I7 120.9(6) . . ?
F7 C83 C82 117.8(7) . . ?
F7 C83 C84 118.6(8) . . ?
C84 C83 C82 123.6(8) . . ?
C83 C84 I8 122.2(6) . . ?
C83 C84 C85 116.8(8) . . ?
C85 C84 I8 120.9(6) . . ?
F8 C85 C84 118.8(8) . . ?
F8 C85 C86 118.8(7) . . ?
C86 C85 C84 122.3(8) . . ?
C85 C86 I9 120.1(6) . . ?
C85 C86 C87 118.7(7) . . ?
C87 C86 I9 121.0(6) . . ?
F9 C87 C82 118.5(7) . . ?
F9 C87 C86 119.9(7) . . ?
C86 C87 C82 121.5(8) . . ?
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
I1 C70 2.090(8) . ?
I2 C72 2.088(8) . ?
I3 C74 2.105(8) . ?
I4 C76 2.099(7) . ?
I5 C78 2.102(8) . ?
I6 C80 2.082(8) . ?
I7 C82 2.096(8) . ?
I8 C84 2.083(8) . ?
I9 C86 2.114(8) . ?
S1 C1 1.693(8) . ?
S2 C24 1.702(8) . ?
S3 C47 1.706(9) . ?
F1 C71 1.344(9) . ?
F2 C73 1.338(9) . ?
F3 C75 1.346(9) . ?
F4 C77 1.321(9) . ?
F5 C79 1.350(8) . ?
F6 C81 1.350(9) . ?
F7 C83 1.348(9) . ?
F8 C85 1.341(9) . ?
F9 C87 1.340(9) . ?
N1 C1 1.362(10) . ?
N1 C2 1.491(10) . ?
N1 C6 1.433(11) . ?
N2 C1 1.337(11) . ?
N2 C5 1.485(11) . ?
N2 C15 1.461(10) . ?
N3 C24 1.356(11) . ?
N3 C25 1.510(13) . ?
N3 C25B 1.54(3) . ?
N3 C29 1.447(11) . ?
N4 C24 1.355(10) . ?
N4 C28 1.478(11) . ?
N4 C38 1.468(11) . ?
N5 C47 1.347(10) . ?
N5 C48 1.496(11) . ?
N5 C52 1.443(10) . ?
N6 C47 1.359(10) . ?
N6 C51 1.488(10) . ?
N6 C61 1.453(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.547(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.525(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.508(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.407(12) . ?
C6 C11 1.402(12) . ?
C7 C8 1.360(15) . ?
C7 C12 1.475(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(17) . ?
C9 C10 1.393(15) . ?
C9 C13 1.523(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(12) . ?
C11 C14 1.508(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.400(12) . ?
C15 C20 1.382(12) . ?
C16 C17 1.403(12) . ?
C16 C21 1.503(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(14) . ?
C18 C19 1.386(14) . ?
C18 C22 1.517(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(12) . ?
C20 C23 1.520(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.514(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.612(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(15) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.50(5) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.33(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28 1.516(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.407(14) . ?
C29 C34 1.394(13) . ?
C30 C31 1.397(14) . ?
C30 C35 1.464(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(17) . ?
C32 C33 1.395(18) . ?
C32 C36 1.504(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.438(16) . ?
C34 C37 1.477(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.387(11) . ?
C38 C43 1.404(12) . ?
C39 C40 1.386(12) . ?
C39 C44 1.504(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(12) . ?
C41 C42 1.400(13) . ?
C41 C45 1.506(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.403(13) . ?
C43 C46 1.518(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.514(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.501(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.548(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.404(12) . ?
C52 C57 1.402(12) . ?
C53 C54 1.400(11) . ?
C53 C58 1.478(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(12) . ?
C55 C56 1.383(12) . ?
C55 C59 1.502(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.404(12) . ?
C57 C60 1.494(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.415(11) . ?
C61 C66 1.392(11) . ?
C62 C63 1.388(11) . ?
C62 C67 1.512(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(14) . ?
C64 C65 1.381(14) . ?
C64 C68 1.511(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.399(12) . ?
C66 C69 1.506(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.394(12) . ?
C70 C75 1.386(11) . ?
C71 C72 1.388(12) . ?
C72 C73 1.381(11) . ?
C73 C74 1.396(11) . ?
C74 C75 1.377(11) . ?
C76 C77 1.395(11) . ?
C76 C81 1.382(11) . ?
C77 C78 1.400(11) . ?
C78 C79 1.379(11) . ?
C79 C80 1.390(11) . ?
C80 C81 1.396(10) . ?
C82 C83 1.384(12) . ?
C82 C87 1.395(11) . ?
C83 C84 1.374(12) . ?
C84 C85 1.392(12) . ?
C85 C86 1.372(12) . ?
C86 C87 1.383(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2A I6 0.99 3.30 4.234(9) 157.6 2
C4 H4A S1 0.99 2.88 3.548(10) 125.4 1_565
C5 H5B F6 0.99 2.58 3.365(11) 135.9 2
C25 H25B I5 0.99 3.12 3.960(13) 143.9 1_545
C26 H26B I7 0.99 3.13 3.854(11) 131.1 1_545
C27 H27B F3 0.99 2.48 3.283(11) 138.3 4_566
C25B H25C I7 0.99 3.24 4.06(3) 141.1 1_545
C26B H26D S2 0.99 2.85 3.60(3) 133.5 1_545
C50 H50A I9 0.99 3.07 3.843(9) 135.5 3_666
C51 H51B I3 0.99 3.13 4.083(9) 162.3 .
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
I1 C70 C71 F1 8.9(10) . . . . ?
I1 C70 C71 C72 -169.8(6) . . . . ?
I1 C70 C75 F3 -8.6(11) . . . . ?
I1 C70 C75 C74 168.4(6) . . . . ?
I2 C72 C73 F2 -0.5(11) . . . . ?
I2 C72 C73 C74 -179.8(6) . . . . ?
I3 C74 C75 F3 1.0(11) . . . . ?
I3 C74 C75 C70 -176.0(6) . . . . ?
I4 C76 C77 F4 -3.6(11) . . . . ?
I4 C76 C77 C78 175.2(6) . . . . ?
I4 C76 C81 F6 4.5(10) . . . . ?
I4 C76 C81 C80 -175.3(6) . . . . ?
I5 C78 C79 F5 3.0(10) . . . . ?
I5 C78 C79 C80 -175.9(6) . . . . ?
I6 C80 C81 F6 -0.9(10) . . . . ?
I6 C80 C81 C76 178.9(6) . . . . ?
I7 C82 C83 F7 9.1(10) . . . . ?
I7 C82 C83 C84 -170.4(6) . . . . ?
I7 C82 C87 F9 -7.3(11) . . . . ?
I7 C82 C87 C86 168.2(6) . . . . ?
I8 C84 C85 F8 -0.2(10) . . . . ?
I8 C84 C85 C86 -178.4(6) . . . . ?
I9 C86 C87 F9 3.9(11) . . . . ?
I9 C86 C87 C82 -171.4(6) . . . . ?
F1 C71 C72 I2 0.0(11) . . . . ?
F1 C71 C72 C73 -178.8(7) . . . . ?
F2 C73 C74 I3 -1.0(11) . . . . ?
F2 C73 C74 C75 -179.5(7) . . . . ?
F4 C77 C78 I5 -3.9(10) . . . . ?
F4 C77 C78 C79 178.7(7) . . . . ?
F5 C79 C80 I6 0.9(10) . . . . ?
F5 C79 C80 C81 179.3(7) . . . . ?
F7 C83 C84 I8 -0.6(10) . . . . ?
F7 C83 C84 C85 -177.7(7) . . . . ?
F8 C85 C86 I9 -4.9(11) . . . . ?
F8 C85 C86 C87 -179.0(7) . . . . ?
N1 C2 C3 C4 -79.3(10) . . . . ?
N1 C6 C7 C8 -174.5(7) . . . . ?
N1 C6 C7 C12 7.5(12) . . . . ?
N1 C6 C11 C10 175.3(7) . . . . ?
N1 C6 C11 C14 -8.1(11) . . . . ?
N2 C15 C16 C17 -174.4(7) . . . . ?
N2 C15 C16 C21 9.8(12) . . . . ?
N2 C15 C20 C19 175.0(7) . . . . ?
N2 C15 C20 C23 -4.8(13) . . . . ?
N3 C25 C26 C27 76.8(12) . . . . ?
N3 C25B C26B C27B -87(3) . . . . ?
N3 C29 C30 C31 -177.2(8) . . . . ?
N3 C29 C30 C35 1.8(13) . . . . ?
N3 C29 C34 C33 177.8(8) . . . . ?
N3 C29 C34 C37 -3.0(14) . . . . ?
N4 C38 C39 C40 -169.3(7) . . . . ?
N4 C38 C39 C44 11.8(12) . . . . ?
N4 C38 C43 C42 169.3(7) . . . . ?
N4 C38 C43 C46 -10.6(12) . . . . ?
N5 C48 C49 C50 -49.9(10) . . . . ?
N5 C52 C53 C54 -175.0(7) . . . . ?
N5 C52 C53 C58 4.3(12) . . . . ?
N5 C52 C57 C56 174.7(7) . . . . ?
N5 C52 C57 C60 -6.0(12) . . . . ?
N6 C61 C62 C63 179.0(7) . . . . ?
N6 C61 C62 C67 -0.1(11) . . . . ?
N6 C61 C66 C65 -179.3(7) . . . . ?
N6 C61 C66 C69 1.5(11) . . . . ?
C1 N1 C2 C3 21.6(12) . . . . ?
C1 N1 C6 C7 -103.0(9) . . . . ?
C1 N1 C6 C11 80.8(9) . . . . ?
C1 N2 C5 C4 -85.5(10) . . . . ?
C1 N2 C15 C16 -102.8(10) . . . . ?
C1 N2 C15 C20 81.5(11) . . . . ?
C2 N1 C1 S1 -156.1(7) . . . . ?
C2 N1 C1 N2 25.9(12) . . . . ?
C2 N1 C6 C7 71.6(9) . . . . ?
C2 N1 C6 C11 -104.6(8) . . . . ?
C2 C3 C4 C5 36.4(11) . . . . ?
C3 C4 C5 N2 51.2(11) . . . . ?
C5 N2 C1 S1 -162.7(7) . . . . ?
C5 N2 C1 N1 15.3(12) . . . . ?
C5 N2 C15 C16 69.7(10) . . . . ?
C5 N2 C15 C20 -105.9(10) . . . . ?
C6 N1 C1 S1 17.7(10) . . . . ?
C6 N1 C1 N2 -160.3(7) . . . . ?
C6 N1 C2 C3 -152.5(8) . . . . ?
C6 C7 C8 C9 -1.0(13) . . . . ?
C7 C6 C11 C10 -1.0(11) . . . . ?
C7 C6 C11 C14 175.7(7) . . . . ?
C7 C8 C9 C10 -0.5(14) . . . . ?
C7 C8 C9 C13 178.2(9) . . . . ?
C8 C9 C10 C11 1.2(13) . . . . ?
C9 C10 C11 C6 -0.5(12) . . . . ?
C9 C10 C11 C14 -177.2(8) . . . . ?
C11 C6 C7 C8 1.7(12) . . . . ?
C11 C6 C7 C12 -176.4(8) . . . . ?
C12 C7 C8 C9 177.1(9) . . . . ?
C13 C9 C10 C11 -177.5(8) . . . . ?
C15 N2 C1 S1 9.4(11) . . . . ?
C15 N2 C1 N1 -172.6(7) . . . . ?
C15 N2 C5 C4 101.9(9) . . . . ?
C15 C16 C17 C18 -1.0(13) . . . . ?
C16 C15 C20 C19 -0.3(13) . . . . ?
C16 C15 C20 C23 179.9(9) . . . . ?
C16 C17 C18 C19 0.0(14) . . . . ?
C16 C17 C18 C22 -179.3(9) . . . . ?
C17 C18 C19 C20 0.9(14) . . . . ?
C18 C19 C20 C15 -0.7(13) . . . . ?
C18 C19 C20 C23 179.1(9) . . . . ?
C20 C15 C16 C17 1.1(13) . . . . ?
C20 C15 C16 C21 -174.7(9) . . . . ?
C21 C16 C17 C18 174.9(9) . . . . ?
C22 C18 C19 C20 -179.8(8) . . . . ?
C24 N3 C25 C26 -23.1(15) . . . . ?
C24 N3 C25B C26B 89(3) . . . . ?
C24 N3 C29 C30 -85.6(10) . . . . ?
C24 N3 C29 C34 98.4(10) . . . . ?
C24 N4 C28 C27 84.0(10) . . . . ?
C24 N4 C28 C27B 84.0(10) . . . . ?
C24 N4 C38 C39 -89.3(9) . . . . ?
C24 N4 C38 C43 100.3(9) . . . . ?
C25 N3 C24 S2 159.9(9) . . . . ?
C25 N3 C24 N4 -20.7(14) . . . . ?
C25 N3 C29 C30 92.9(10) . . . . ?
C25 N3 C29 C34 -83.1(10) . . . . ?
C25 C26 C27 C28 -40.2(12) . . . . ?
C26 C27 C28 N4 -46.5(11) . . . . ?
C25B N3 C24 S2 138.0(14) . . . . ?
C25B N3 C24 N4 -42.5(16) . . . . ?
C25B N3 C29 C30 118.6(19) . . . . ?
C25B N3 C29 C34 -57(2) . . . . ?
C25B C26B C27B C28 70(2) . . . . ?
C26B C27B C28 N4 -86.0(17) . . . . ?
C28 N4 C24 S2 157.6(6) . . . . ?
C28 N4 C24 N3 -21.9(11) . . . . ?
C28 N4 C38 C39 102.6(9) . . . . ?
C28 N4 C38 C43 -67.7(10) . . . . ?
C29 N3 C24 S2 -22.1(10) . . . . ?
C29 N3 C24 N4 157.3(7) . . . . ?
C29 N3 C25 C26 158.6(9) . . . . ?
C29 N3 C25B C26B -113(2) . . . . ?
C29 C30 C31 C32 -1.1(14) . . . . ?
C30 C29 C34 C33 2.0(13) . . . . ?
C30 C29 C34 C37 -178.8(9) . . . . ?
C30 C31 C32 C33 2.7(16) . . . . ?
C30 C31 C32 C36 -174.7(10) . . . . ?
C31 C32 C33 C34 -2.0(15) . . . . ?
C32 C33 C34 C29 -0.2(14) . . . . ?
C32 C33 C34 C37 -179.5(10) . . . . ?
C34 C29 C30 C31 -1.3(14) . . . . ?
C34 C29 C30 C35 177.6(9) . . . . ?
C35 C30 C31 C32 179.9(9) . . . . ?
C36 C32 C33 C34 175.6(9) . . . . ?
C38 N4 C24 S2 -9.7(10) . . . . ?
C38 N4 C24 N3 170.9(7) . . . . ?
C38 N4 C28 C27 -107.9(9) . . . . ?
C38 N4 C28 C27B -107.9(9) . . . . ?
C38 C39 C40 C41 0.5(13) . . . . ?
C39 C38 C43 C42 -0.6(13) . . . . ?
C39 C38 C43 C46 179.5(8) . . . . ?
C39 C40 C41 C42 -1.6(13) . . . . ?
C39 C40 C41 C45 175.7(8) . . . . ?
C40 C41 C42 C43 1.5(12) . . . . ?
C41 C42 C43 C38 -0.5(13) . . . . ?
C41 C42 C43 C46 179.5(8) . . . . ?
C43 C38 C39 C40 0.6(12) . . . . ?
C43 C38 C39 C44 -178.3(8) . . . . ?
C44 C39 C40 C41 179.5(8) . . . . ?
C45 C41 C42 C43 -175.8(8) . . . . ?
C47 N5 C48 C49 87.1(9) . . . . ?
C47 N5 C52 C53 -80.4(10) . . . . ?
C47 N5 C52 C57 103.8(9) . . . . ?
C47 N6 C51 C50 -24.6(12) . . . . ?
C47 N6 C61 C62 -85.0(9) . . . . ?
C47 N6 C61 C66 97.6(9) . . . . ?
C48 N5 C47 S3 155.5(6) . . . . ?
C48 N5 C47 N6 -21.7(11) . . . . ?
C48 N5 C52 C53 109.6(9) . . . . ?
C48 N5 C52 C57 -66.2(10) . . . . ?
C48 C49 C50 C51 -36.0(10) . . . . ?
C49 C50 C51 N6 79.1(9) . . . . ?
C51 N6 C47 S3 164.5(6) . . . . ?
C51 N6 C47 N5 -18.3(12) . . . . ?
C51 N6 C61 C62 97.0(8) . . . . ?
C51 N6 C61 C66 -80.4(9) . . . . ?
C52 N5 C47 S3 -13.9(10) . . . . ?
C52 N5 C47 N6 169.0(7) . . . . ?
C52 N5 C48 C49 -103.0(8) . . . . ?
C52 C53 C54 C55 1.5(12) . . . . ?
C53 C52 C57 C56 -1.1(12) . . . . ?
C53 C52 C57 C60 178.3(8) . . . . ?
C53 C54 C55 C56 -2.9(13) . . . . ?
C53 C54 C55 C59 177.7(8) . . . . ?
C54 C55 C56 C57 2.3(13) . . . . ?
C55 C56 C57 C52 -0.4(13) . . . . ?
C55 C56 C57 C60 -179.8(8) . . . . ?
C57 C52 C53 C54 0.5(12) . . . . ?
C57 C52 C53 C58 179.9(8) . . . . ?
C58 C53 C54 C55 -177.9(9) . . . . ?
C59 C55 C56 C57 -178.2(8) . . . . ?
C61 N6 C47 S3 -13.2(10) . . . . ?
C61 N6 C47 N5 164.0(7) . . . . ?
C61 N6 C51 C50 153.2(7) . . . . ?
C61 C62 C63 C64 0.3(12) . . . . ?
C62 C61 C66 C65 3.4(12) . . . . ?
C62 C61 C66 C69 -175.8(7) . . . . ?
C62 C63 C64 C65 3.2(13) . . . . ?
C62 C63 C64 C68 -173.8(8) . . . . ?
C63 C64 C65 C66 -3.5(13) . . . . ?
C64 C65 C66 C61 0.2(12) . . . . ?
C64 C65 C66 C69 179.4(8) . . . . ?
C66 C61 C62 C63 -3.7(12) . . . . ?
C66 C61 C62 C67 177.2(7) . . . . ?
C67 C62 C63 C64 179.4(8) . . . . ?
C68 C64 C65 C66 173.5(8) . . . . ?
C70 C71 C72 I2 178.7(6) . . . . ?
C70 C71 C72 C73 -0.1(13) . . . . ?
C71 C70 C75 F3 179.6(7) . . . . ?
C71 C70 C75 C74 -3.4(12) . . . . ?
C71 C72 C73 F2 178.3(7) . . . . ?
C71 C72 C73 C74 -1.0(13) . . . . ?
C72 C73 C74 I3 178.4(6) . . . . ?
C72 C73 C74 C75 -0.1(13) . . . . ?
C73 C74 C75 F3 179.4(7) . . . . ?
C73 C74 C75 C70 2.4(13) . . . . ?
C75 C70 C71 F1 -179.1(7) . . . . ?
C75 C70 C71 C72 2.2(12) . . . . ?
C76 C77 C78 I5 177.4(6) . . . . ?
C76 C77 C78 C79 -0.1(12) . . . . ?
C77 C76 C81 F6 -179.3(7) . . . . ?
C77 C76 C81 C80 0.9(12) . . . . ?
C77 C78 C79 F5 -179.5(7) . . . . ?
C77 C78 C79 C80 1.5(12) . . . . ?
C78 C79 C80 I6 179.8(6) . . . . ?
C78 C79 C80 C81 -1.7(12) . . . . ?
C79 C80 C81 F6 -179.4(7) . . . . ?
C79 C80 C81 C76 0.4(12) . . . . ?
C81 C76 C77 F4 -179.8(7) . . . . ?
C81 C76 C77 C78 -1.0(12) . . . . ?
C82 C83 C84 I8 178.9(6) . . . . ?
C82 C83 C84 C85 1.8(12) . . . . ?
C83 C82 C87 F9 -177.6(7) . . . . ?
C83 C82 C87 C86 -2.1(12) . . . . ?
C83 C84 C85 F8 176.9(7) . . . . ?
C83 C84 C85 C86 -1.3(12) . . . . ?
C84 C85 C86 I9 173.3(6) . . . . ?
C84 C85 C86 C87 -0.8(13) . . . . ?
C85 C86 C87 F9 178.0(7) . . . . ?
C85 C86 C87 C82 2.6(13) . . . . ?
C87 C82 C83 F7 179.4(7) . . . . ?
C87 C82 C83 C84 -0.1(13) . . . . ?

_cod_database_fobs_code 2109064
