#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:17:23 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157872.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_7157872
loop_
_publ_author_name
'de Souza, Juliana M.'
'Abdiaj, Irini'
'Chen, Jiaqi'
'Hanson, Kenneth'
'de Oliveira, Kleber T.'
'McQuade, D. Tyler'
_publ_section_title
;
 Synthesis of multi-substituted pyridines from ylidenemalononitriles and
 their emission properties.
;
_journal_issue                   9
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1991
_journal_page_last               1999
_journal_paper_doi               10.1039/d0ob02591g
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C16 H14 F3 N3 S'
_chemical_formula_sum            'C16 H14 F3 N3 S'
_chemical_formula_weight         337.36
_chemical_name_systematic
2-(benzylamino)-4-methyl-5-((2,2,2-trifluoroethyl)thio)nicotinonitrile
_chemical_properties_physical    estable
_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             2019-11-12
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.122(2)
_cell_angle_beta                 94.410(2)
_cell_angle_gamma                102.197(2)
_cell_formula_units_Z            4
_cell_length_a                   5.33630(10)
_cell_length_b                   11.5026(2)
_cell_length_c                   25.9164(5)
_cell_measurement_reflns_used    6654
_cell_measurement_temperature    99.96(12)
_cell_measurement_theta_max      69.7450
_cell_measurement_theta_min      1.7110
_cell_volume                     1543.92(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -75.00   0.50    0.50    --  -51.00  50.00 -30.00   70
  2  ω    -93.00   7.00   0.50    0.50    --  -51.00  20.00-150.00  200
  3  ω   -139.00 -98.00   0.50    0.50    --  -51.00  30.00 -60.00   82
  4  ω    -67.00   8.00   0.50    0.50    --  -51.00  50.00 -30.00  150
  5  ω    -76.00 -10.00   0.50    0.50    --  -51.00  50.00  90.00  132
  6  ω   -130.00-105.00   0.50    0.50    --  -51.00  20.00-150.00   50
  7  ω   -140.00 -79.00   0.50    0.50    --  -51.00  50.00  90.00  122
  8  ω    -90.00 -65.00   0.50    0.50    --  -51.00  30.00 -60.00   50
  9  ω   -122.00 -88.00   0.50    0.50    --  -90.00  60.00  49.48   68
 10  ω   -178.00 -85.00   0.50    0.50    --  -90.00  40.00 -90.00  186
 11  ω   -179.00-139.00   0.50    0.50    --  -90.00  60.00  49.48   80
 12  ω   -173.00 -77.00   0.50    0.50    --  -90.00  60.00 104.51  192
 13  ω   -179.00-152.00   0.50    0.50    --  -90.00  59.00 -76.72   54
 14  ω   -127.00 -56.00   0.50    0.50    --  -90.00  59.00 -76.72  142
 15  ω    -67.00 -41.00   0.50    0.50    --  -90.00  60.00  -0.67   52
 16  ω   -179.00 -36.00   0.50    0.50    --  -90.00  20.00-150.00  286
 17  ω   -132.00 -32.00   0.50    0.50    --  -90.00  60.00  88.34  200
 18  ω    -95.00 -60.00   0.50    0.50    --  -90.00  60.00 -34.42   70
 19  ω   -179.00 -36.00   0.50    0.50    --  -90.00  30.00  60.00  286
 20  ω   -179.00-146.00   0.50    0.50    --  -90.00  60.00-124.50   66
 21  ω   -108.00 -83.00   0.50    0.50    --  -90.00  60.00-124.50   50
 22  ω   -176.00-135.00   0.50    0.50    --  -90.00  60.00-155.14   82
 23  ω   -171.00-146.00   0.50    0.50    --  -90.00  59.00-117.16   50
 24  ω   -170.00-101.00   0.50    0.50    --  -90.00  60.00 -34.42  138
 25  ω    -99.00 -74.00   0.50    0.50    --  -90.00  60.00  -0.67   50
 26  ω    -69.00 -33.00   0.50    0.50    --  -90.00  60.00 104.51   72
 27  ω   -175.00-123.00   0.50    0.50    --  -90.00  60.00  -0.67  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0627341000
_diffrn_orient_matrix_UB_12      -0.1323812000
_diffrn_orient_matrix_UB_13      0.0109823000
_diffrn_orient_matrix_UB_21      -0.0684461000
_diffrn_orient_matrix_UB_22      -0.0368658000
_diffrn_orient_matrix_UB_23      -0.0585602000
_diffrn_orient_matrix_UB_31      0.2817840000
_diffrn_orient_matrix_UB_32      -0.0068446000
_diffrn_orient_matrix_UB_33      -0.0058263000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12450
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        66.574
_diffrn_reflns_theta_max         66.574
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_preparation       Re-crystallization
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/Hexane (1:20)'
_exptl_crystal_size_max          0.637
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0005(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1294P)²+0.2242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4729
_reflns_number_total             5099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02591g2.cif
_cod_data_source_block           juliana_py_cyc_me_sch2cf3_111119_rint_25
_cod_depositor_comments
'Adding full bibliography for 7157868--7157873.cif.'
_cod_database_code               7157872
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C16H14F3N3S
_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.
;
_diffrn_oxdiff_digest_frames
;
01be539f0f459408a7aa382d01968aec2003084ccca
;
_diffrn_oxdiff_digest_hkl
;
0132ef6ac3f112d8c9b7f354507ccdd167657a
;
_reflns_odcompleteness_completeness 93.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00Q(H00B,H00C), C6(H6A,H6B), C15(H15A,H15B), C013(H01D,H01E)
2.b Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N2(H2), C5(H5), C12(H12), C8(H8), C00T(H00T), C00W(H00W),
 C00Y(H00Y), C11(H11), C10(H10), C017(H017), C9(H9), C019(H019), C01A(H01F)
2.c Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C14(H14A,H14B,H14C)
;
_olex2_exptl_crystal_mounting_method 'MiTeGen Microloop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.151
_oxdiff_exptl_absorpt_empirical_full_min 0.205
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
S1 S 0.67166(9) 0.84655(4) 0.61736(2) 0.0254(2) Uani 1 1 d . . . . .
S002 S -0.41301(10) -0.05223(4) 0.83703(2) 0.0270(2) Uani 1 1 d . . . . .
F003 F -0.1020(3) -0.07574(11) 0.94587(5) 0.0342(3) Uani 1 1 d . . . . .
F1 F 1.2165(2) 0.86843(12) 0.68195(5) 0.0356(3) Uani 1 1 d . . . . .
F005 F -0.4393(3) -0.21658(12) 0.92691(5) 0.0390(4) Uani 1 1 d . . . . .
F3 F 1.1813(3) 1.01918(12) 0.73286(5) 0.0346(3) Uani 1 1 d . . . . .
F2 F 0.9095(3) 0.85148(12) 0.73184(5) 0.0380(4) Uani 1 1 d . . . . .
F008 F -0.0637(3) -0.25483(13) 0.92314(6) 0.0453(4) Uani 1 1 d . . . . .
N1 N 1.1284(3) 0.85040(15) 0.50119(7) 0.0243(4) Uani 1 1 d . . . . .
N00A N 0.2172(3) 0.42277(15) 0.91064(7) 0.0264(4) Uani 1 1 d . . . . .
H00A H 0.170645 0.467307 0.934537 0.032 Uiso 1 1 calc R . . . .
N2 N 1.3925(3) 0.72989(15) 0.47152(7) 0.0241(4) Uani 1 1 d . . . . .
H2 H 1.455081 0.667339 0.474298 0.029 Uiso 1 1 calc R . . . .
N00C N 0.1221(4) 0.25426(15) 0.85246(7) 0.0265(4) Uani 1 1 d . . . . .
N3 N 1.3285(3) 0.48108(16) 0.54602(7) 0.0272(4) Uani 1 1 d . . . . .
N00E N -0.2388(4) 0.39260(16) 1.00247(7) 0.0307(4) Uani 1 1 d . . . . .
C2 C 1.1512(4) 0.67324(17) 0.54435(8) 0.0222(4) Uani 1 1 d . . . . .
C1 C 1.2255(4) 0.75194(17) 0.50525(8) 0.0216(4) Uani 1 1 d . . . . .
C3 C 0.9850(4) 0.69833(17) 0.58041(8) 0.0227(5) Uani 1 1 d . . . . .
C16 C 1.0440(4) 0.92499(19) 0.70116(8) 0.0253(5) Uani 1 1 d . . . . .
C00J C 0.4261(4) 0.52181(17) 0.83680(8) 0.0228(5) Uani 1 1 d . . . . .
C13 C 1.2498(4) 0.56698(18) 0.54590(8) 0.0234(5) Uani 1 1 d . . . . .
C5 C 0.9676(4) 0.87201(18) 0.53573(8) 0.0248(5) Uani 1 1 d . . . . .
H5 H 0.898983 0.939334 0.532537 0.030 Uiso 1 1 calc R . . . .
C12 C 1.0667(4) 0.69839(18) 0.37420(8) 0.0244(5) Uani 1 1 d . . . . .
H12 H 0.987577 0.678777 0.404101 0.029 Uiso 1 1 calc R . . . .
C00N C 0.0665(4) 0.31384(17) 0.89552(8) 0.0229(5) Uani 1 1 d . . . . .
C7 C 1.3188(4) 0.76388(17) 0.37836(8) 0.0219(4) Uani 1 1 d . . . . .
C8 C 1.4304(4) 0.79249(18) 0.33285(8) 0.0250(5) Uani 1 1 d . . . . .
H8 H 1.599337 0.836118 0.334980 0.030 Uiso 1 1 calc R . . . .
C00Q C 0.4549(4) 0.46695(18) 0.88783(8) 0.0259(5) Uani 1 1 d . . . . .
H00B H 0.540765 0.401341 0.882327 0.031 Uiso 1 1 calc R . . . .
H00C H 0.566101 0.526438 0.912663 0.031 Uiso 1 1 calc R . . . .
C6 C 1.4739(4) 0.80576(18) 0.43051(8) 0.0243(5) Uani 1 1 d . . . . .
H6A H 1.654116 0.808007 0.426621 0.029 Uiso 1 1 calc R . . . .
H6B H 1.458048 0.886445 0.440833 0.029 Uiso 1 1 calc R . . . .
C00S C -0.1979(4) 0.33289(17) 0.96800(8) 0.0242(5) Uani 1 1 d . . . . .
C00T C 0.5851(4) 0.50279(18) 0.79851(8) 0.0262(5) Uani 1 1 d . . . . .
H00T H 0.697949 0.452220 0.803594 0.031 Uiso 1 1 calc R . . . .
C4 C 0.8931(4) 0.80299(18) 0.57612(8) 0.0238(5) Uani 1 1 d . . . . .
C00V C -0.2961(4) 0.15008(18) 0.90826(8) 0.0237(5) Uani 1 1 d . . . . .
C00W C 0.2566(4) 0.59677(18) 0.82860(9) 0.0268(5) Uani 1 1 d . . . . .
H00W H 0.147604 0.609404 0.853756 0.032 Uiso 1 1 calc R . . . .
C00X C -0.2340(4) 0.09037(18) 0.86371(8) 0.0247(5) Uani 1 1 d . . . . .
C00Y C -0.0290(4) 0.14705(18) 0.83787(8) 0.0268(5) Uani 1 1 d . . . . .
H00Y H 0.005384 0.106525 0.807780 0.032 Uiso 1 1 calc R . . . .
C11 C 0.9316(4) 0.66185(19) 0.32571(9) 0.0288(5) Uani 1 1 d . . . . .
H11 H 0.763996 0.616593 0.323468 0.035 Uiso 1 1 calc R . . . .
C15 C 0.8766(4) 0.96525(18) 0.66019(8) 0.0267(5) Uani 1 1 d . . . . .
H15A H 0.985905 1.017688 0.639401 0.032 Uiso 1 1 calc R . . . .
H15B H 0.768988 1.011655 0.677091 0.032 Uiso 1 1 calc R . . . .
C011 C -0.2034(4) -0.17351(19) 0.91313(9) 0.0293(5) Uani 1 1 d . . . . .
C012 C -0.5124(4) 0.09894(19) 0.93888(8) 0.0278(5) Uani 1 1 d . . . . .
H01A H -0.660561 0.129978 0.928805 0.042 Uiso 1 1 calc GR . . . .
H01B H -0.461816 0.120444 0.975252 0.042 Uiso 1 1 calc GR . . . .
H01C H -0.553916 0.013533 0.932282 0.042 Uiso 1 1 calc GR . . . .
C013 C -0.2025(4) -0.14882(18) 0.85707(8) 0.0262(5) Uani 1 1 d . . . . .
H01D H -0.253206 -0.224227 0.835707 0.031 Uiso 1 1 calc R . . . .
H01E H -0.027965 -0.112468 0.850528 0.031 Uiso 1 1 calc R . . . .
C14 C 0.9116(4) 0.61455(18) 0.62146(8) 0.0262(5) Uani 1 1 d . . . . .
H14A H 0.791240 0.544242 0.606004 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.834058 0.653490 0.647958 0.039 Uiso 1 1 calc GR . . . .
H14C H 1.062872 0.592491 0.636591 0.039 Uiso 1 1 calc GR . . . .
C015 C -0.1425(4) 0.26378(18) 0.92376(8) 0.0232(5) Uani 1 1 d . . . . .
C10 C 1.0434(4) 0.69202(19) 0.28085(9) 0.0304(5) Uani 1 1 d . . . . .
H10 H 0.950880 0.668809 0.248539 0.036 Uiso 1 1 calc R . . . .
C017 C 0.2496(4) 0.6528(2) 0.78298(9) 0.0321(5) Uani 1 1 d . . . . .
H017 H 0.135802 0.702895 0.777691 0.039 Uiso 1 1 calc R . . . .
C9 C 1.2961(4) 0.7576(2) 0.28454(9) 0.0294(5) Uani 1 1 d . . . . .
H9 H 1.374309 0.777803 0.254607 0.035 Uiso 1 1 calc R . . . .
C019 C 0.4117(4) 0.6345(2) 0.74521(9) 0.0321(5) Uani 1 1 d . . . . .
H019 H 0.408648 0.673262 0.714961 0.039 Uiso 1 1 calc R . . . .
C01A C 0.5779(4) 0.5583(2) 0.75269(9) 0.0315(5) Uani 1 1 d . . . . .
H01F H 0.684180 0.544407 0.727181 0.038 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C4 S1 C15 102.06(10) . . ?
C00X S002 C013 101.80(10) . . ?
C5 N1 C1 117.22(17) . . ?
C00N N00A H00A 119.0 . . ?
C00N N00A C00Q 122.08(18) . . ?
C00Q N00A H00A 119.0 . . ?
C1 N2 H2 118.1 . . ?
C1 N2 C6 123.85(17) . . ?
C6 N2 H2 118.1 . . ?
C00Y N00C C00N 116.70(18) . . ?
C1 C2 C13 118.89(18) . . ?
C3 C2 C1 121.11(18) . . ?
C3 C2 C13 120.00(17) . . ?
N1 C1 C2 120.64(18) . . ?
N2 C1 N1 118.19(17) . . ?
N2 C1 C2 121.17(18) . . ?
C2 C3 C4 116.91(17) . . ?
C2 C3 C14 120.05(18) . . ?
C4 C3 C14 123.04(18) . . ?
F1 C16 F3 106.09(16) . . ?
F1 C16 C15 113.51(18) . . ?
F3 C16 C15 110.86(17) . . ?
F2 C16 F1 106.79(17) . . ?
F2 C16 F3 106.21(16) . . ?
F2 C16 C15 112.88(18) . . ?
C00T C00J C00Q 119.05(18) . . ?
C00T C00J C00W 119.08(19) . . ?
C00W C00J C00Q 121.73(19) . . ?
N3 C13 C2 178.6(2) . . ?
N1 C5 H5 117.1 . . ?
N1 C5 C4 125.90(19) . . ?
C4 C5 H5 117.1 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C11 120.55(19) . . ?
C11 C12 H12 119.7 . . ?
N00A C00N N00C 117.36(18) . . ?
N00A C00N C015 121.33(19) . . ?
N00C C00N C015 121.31(18) . . ?
C12 C7 C8 118.19(19) . . ?
C12 C7 C6 122.39(18) . . ?
C8 C7 C6 119.43(18) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.54(19) . . ?
C9 C8 H8 119.2 . . ?
N00A C00Q C00J 115.66(17) . . ?
N00A C00Q H00B 108.4 . . ?
N00A C00Q H00C 108.4 . . ?
C00J C00Q H00B 108.4 . . ?
C00J C00Q H00C 108.4 . . ?
H00B C00Q H00C 107.4 . . ?
N2 C6 C7 113.39(16) . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N00E C00S C015 177.1(2) . . ?
C00J C00T H00T 119.6 . . ?
C00J C00T C01A 120.9(2) . . ?
C01A C00T H00T 119.6 . . ?
C3 C4 S1 123.07(15) . . ?
C5 C4 S1 118.68(16) . . ?
C5 C4 C3 118.14(19) . . ?
C00X C00V C012 123.54(19) . . ?
C00X C00V C015 116.42(19) . . ?
C015 C00V C012 120.04(19) . . ?
C00J C00W H00W 119.9 . . ?
C017 C00W C00J 120.2(2) . . ?
C017 C00W H00W 119.9 . . ?
C00V C00X S002 122.84(16) . . ?
C00Y C00X S002 118.41(16) . . ?
C00Y C00X C00V 118.70(19) . . ?
N00C C00Y C00X 125.8(2) . . ?
N00C C00Y H00Y 117.1 . . ?
C00X C00Y H00Y 117.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.6 . . ?
S1 C15 H15A 108.5 . . ?
S1 C15 H15B 108.5 . . ?
C16 C15 S1 114.96(15) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
F003 C011 C013 112.84(17) . . ?
F005 C011 F003 106.48(17) . . ?
F005 C011 F008 106.70(17) . . ?
F005 C011 C013 113.17(18) . . ?
F008 C011 F003 106.81(18) . . ?
F008 C011 C013 110.44(18) . . ?
C00V C012 H01A 109.5 . . ?
C00V C012 H01B 109.5 . . ?
C00V C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
S002 C013 H01D 108.6 . . ?
S002 C013 H01E 108.6 . . ?
C011 C013 S002 114.60(16) . . ?
C011 C013 H01D 108.6 . . ?
C011 C013 H01E 108.6 . . ?
H01D C013 H01E 107.6 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C00N C015 C00S 118.81(18) . . ?
C00V C015 C00N 121.06(19) . . ?
C00V C015 C00S 120.11(18) . . ?
C11 C10 H10 120.4 . . ?
C11 C10 C9 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C00W C017 H017 119.9 . . ?
C00W C017 C019 120.3(2) . . ?
C019 C017 H017 119.9 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C017 C019 H019 120.1 . . ?
C01A C019 C017 119.9(2) . . ?
C01A C019 H019 120.1 . . ?
C00T C01A H01F 120.2 . . ?
C019 C01A C00T 119.7(2) . . ?
C019 C01A H01F 120.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.777(2) . ?
S1 C15 1.804(2) . ?
S002 C00X 1.776(2) . ?
S002 C013 1.813(2) . ?
F003 C011 1.346(3) . ?
F1 C16 1.340(3) . ?
F005 C011 1.338(3) . ?
F3 C16 1.353(3) . ?
F2 C16 1.338(2) . ?
F008 C011 1.341(3) . ?
N1 C1 1.349(3) . ?
N1 C5 1.333(3) . ?
N00A H00A 0.8600 . ?
N00A C00N 1.351(3) . ?
N00A C00Q 1.450(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.344(3) . ?
N2 C6 1.457(2) . ?
N00C C00N 1.353(3) . ?
N00C C00Y 1.334(3) . ?
N3 C13 1.152(3) . ?
N00E C00S 1.150(3) . ?
C2 C1 1.430(3) . ?
C2 C3 1.393(3) . ?
C2 C13 1.431(3) . ?
C3 C4 1.401(3) . ?
C3 C14 1.505(3) . ?
C16 C15 1.497(3) . ?
C00J C00Q 1.517(3) . ?
C00J C00T 1.389(3) . ?
C00J C00W 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C7 1.388(3) . ?
C12 C11 1.390(3) . ?
C00N C015 1.423(3) . ?
C7 C8 1.391(3) . ?
C7 C6 1.520(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(3) . ?
C00Q H00B 0.9700 . ?
C00Q H00C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C00S C015 1.433(3) . ?
C00T H00T 0.9300 . ?
C00T C01A 1.390(3) . ?
C00V C00X 1.398(3) . ?
C00V C012 1.493(3) . ?
C00V C015 1.402(3) . ?
C00W H00W 0.9300 . ?
C00W C017 1.389(3) . ?
C00X C00Y 1.394(3) . ?
C00Y H00Y 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.380(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C011 C013 1.500(3) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 H01D 0.9700 . ?
C013 H01E 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.391(3) . ?
C017 H017 0.9300 . ?
C017 C019 1.389(4) . ?
C9 H9 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01A 1.385(3) . ?
C01A H01F 0.9300 . ?
