#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:02:45 +0200 (Wed 06 de Oct de 2021) $
#$Revision: 269663 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/87/7128756.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_7128756
loop_
_publ_author_name
'Yan, Ru-Jie'
'Liu, Bao-Xin'
'Hu, Yuan'
'Du, Wei'
'Chen, Ying-Chun'
_publ_section_title
;
 Generation of zwitterionic trifluoromethyl N-allylic ylides and
 their use in switchable divergent annulations.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9056
_journal_page_last               9059
_journal_paper_doi               10.1039/d1cc03830c
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H23 F3 N2 O2 S2'
_chemical_formula_sum            'C33 H23 F3 N2 O2 S2'
_chemical_formula_weight         600.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.71838(15)
_cell_length_b                   13.40753(16)
_cell_length_c                   18.3196(2)
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    204(6)
_cell_measurement_theta_max      72.7740
_cell_measurement_theta_min      3.7460
_cell_volume                     2878.28(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      204(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    1.00    --  -36.29  57.00-120.00   84
  2  ω     23.00  90.00   1.00    1.00    --   36.29-125.00 -30.00   67
  3  ω    -31.00  53.00   1.00    1.00    --   36.29 -57.00 -60.00   84
  4  ω     23.00  90.00   1.00    1.00    --   36.29-125.00 120.00   67
  5  ω    -31.00  63.00   1.00    1.00    --   36.29 -77.00 150.00   94
  6  ω     91.00 176.00   1.00    2.59    --  108.71  61.00 150.00   85
  7  ω     37.00 147.00   1.00    2.59    --  108.71 -15.00  90.00  110
  8  ω     39.00 109.00   1.00    2.59    --  108.71 -94.00 -60.00   70
  9  ω     42.00 127.00   1.00    2.59    --  108.71 -61.00  90.00   85
 10  ω    100.00 178.00   1.00    2.59    --  108.71 111.00-153.00   78
 11  ω     39.00 109.00   1.00    2.59    --  108.71 -94.00-120.00   70
 12  ω     39.00 130.00   1.00    2.59    --  108.71 -30.00   0.00   91
 13  ω   -104.00 -20.00   1.00    1.00    --  -36.29 -57.00  90.00   84
 14  ω   -103.00 -15.00   1.00    1.00    --  -36.29 -68.00  -6.00   88
 15  ω   -104.00 -61.00   1.00    1.00    --  -36.29 -57.00-180.00   43
 16  ω   -104.00 -20.00   1.00    1.00    --  -36.29 -57.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1211700000
_diffrn_orient_matrix_UB_12      0.0435658000
_diffrn_orient_matrix_UB_13      0.0071351000
_diffrn_orient_matrix_UB_21      -0.0446156000
_diffrn_orient_matrix_UB_22      0.0779072000
_diffrn_orient_matrix_UB_23      0.0548561000
_diffrn_orient_matrix_UB_31      0.0250367000
_diffrn_orient_matrix_UB_32      -0.0723460000
_diffrn_orient_matrix_UB_33      0.0632902000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16816
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.726
_diffrn_reflns_theta_min         4.086
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Flack x determined using 2276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0497
_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)+(0.0978P)²+0.2374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                5432
_reflns_number_total             5640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03830c2.cif
_cod_data_source_block           ent-5a
_cod_depositor_comments
'Adding full bibliography for 7128755--7128757.cif.'
_cod_original_cell_volume        2878.27(6)
_cod_database_code               7128756
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00E(H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C015(H015), C016(H016)
2.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2018-12-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.805
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
S001 S 0.34105(6) 0.55138(5) 0.74600(4) 0.02820(19) Uani 1 1 d . . . . .
S002 S 0.23826(8) 0.18400(6) 0.69849(5) 0.0383(2) Uani 1 1 d . . . . .
O003 O 0.4429(2) 0.60909(17) 0.73954(13) 0.0378(5) Uani 1 1 d . . . . .
O004 O 0.2666(2) 0.56752(19) 0.80632(12) 0.0402(6) Uani 1 1 d . . . . .
F005 F 0.8054(2) 0.4304(3) 0.80489(16) 0.0734(9) Uani 1 1 d . . . . .
N006 N 0.3858(2) 0.43274(19) 0.75073(14) 0.0261(5) Uani 1 1 d . . . . .
F007 F 0.8210(3) 0.3099(3) 0.7318(2) 0.0955(13) Uani 1 1 d . . . . .
N008 N 0.5819(3) 0.3150(2) 0.85708(17) 0.0451(8) Uani 1 1 d . . . . .
C009 C 0.2032(3) 0.3310(3) 0.79220(17) 0.0315(7) Uani 1 1 d . . . . .
C00A C 0.5898(3) 0.3532(2) 0.80156(17) 0.0301(6) Uani 1 1 d . . . . .
C00B C 0.5915(3) 0.4021(2) 0.73129(16) 0.0270(6) Uani 1 1 d . . . . .
C00C C 0.4752(2) 0.4065(2) 0.69557(16) 0.0250(5) Uani 1 1 d . . . . .
H00C H 0.4758 0.4565 0.6566 0.030 Uiso 1 1 calc R . . . .
C00D C 0.4425(3) 0.2992(2) 0.58025(17) 0.0301(6) Uani 1 1 d . . . . .
C00E C 0.4429(3) 0.3012(2) 0.66284(17) 0.0271(6) Uani 1 1 d . . . . .
H00E H 0.4982 0.2519 0.6804 0.033 Uiso 1 1 calc R . . . .
C00F C 0.6888(3) 0.4312(3) 0.69942(19) 0.0343(7) Uani 1 1 d . . . . .
C00G C 0.3099(3) 0.6014(2) 0.60321(18) 0.0333(7) Uani 1 1 d . . . . .
H00G H 0.3818 0.6307 0.6054 0.040 Uiso 1 1 calc R . . . .
C00H C 0.3033(3) 0.3538(2) 0.74986(17) 0.0275(6) Uani 1 1 d . . . . .
C00I C 0.6958(3) 0.4845(3) 0.62802(19) 0.0369(7) Uani 1 1 d . . . . .
C00J C 0.3313(3) 0.2834(2) 0.70036(17) 0.0287(6) Uani 1 1 d . . . . .
F00K F 0.8869(2) 0.4521(5) 0.7062(2) 0.1213(19) Uani 1 1 d . . . . .
C00L C 0.2492(3) 0.6007(3) 0.53833(18) 0.0377(7) Uani 1 1 d . . . . .
H00L H 0.2798 0.6318 0.4973 0.045 Uiso 1 1 calc R . . . .
C00M C 0.3562(3) 0.3459(3) 0.54103(18) 0.0355(7) Uani 1 1 d . . . . .
H00M H 0.2960 0.3761 0.5656 0.043 Uiso 1 1 calc R . . . .
C00N C 0.1552(3) 0.5133(2) 0.66157(18) 0.0324(6) Uani 1 1 d . . . . .
H00N H 0.1233 0.4851 0.7032 0.039 Uiso 1 1 calc R . . . .
C00O C 0.2628(3) 0.5583(2) 0.66443(16) 0.0291(6) Uani 1 1 d . . . . .
C00P C 0.0970(3) 0.5113(3) 0.5962(2) 0.0384(8) Uani 1 1 d . . . . .
H00P H 0.0258 0.4808 0.5938 0.046 Uiso 1 1 calc R . . . .
C00Q C 0.6560(3) 0.5819(3) 0.6228(2) 0.0431(8) Uani 1 1 d . . . . .
H00Q H 0.6225 0.6126 0.6630 0.052 Uiso 1 1 calc R . . . .
C00R C 0.1470(3) 0.3807(3) 0.84893(19) 0.0400(8) Uani 1 1 d . . . . .
H00R H 0.1751 0.4409 0.8666 0.048 Uiso 1 1 calc R . . . .
C00S C 0.1433(3) 0.5543(3) 0.53353(19) 0.0382(7) Uani 1 1 d . . . . .
C00T C 0.1578(3) 0.2395(3) 0.7674(2) 0.0385(8) Uani 1 1 d . . . . .
C00U C 0.0060(3) 0.2503(4) 0.8533(3) 0.0550(11) Uani 1 1 d . . . . .
H00U H -0.0598 0.2242 0.8744 0.066 Uiso 1 1 calc R . . . .
C00V C 0.5301(4) 0.2531(3) 0.5426(2) 0.0502(10) Uani 1 1 d . . . . .
H00V H 0.5875 0.2203 0.5682 0.060 Uiso 1 1 calc R . . . .
C00W C 0.0578(3) 0.1998(3) 0.7981(3) 0.0508(10) Uani 1 1 d . . . . .
H00W H 0.0275 0.1401 0.7810 0.061 Uiso 1 1 calc R . . . .
C00X C 0.8017(3) 0.4055(3) 0.7349(2) 0.0464(9) Uani 1 1 d . . . . .
C00Y C 0.0494(3) 0.3395(4) 0.8785(2) 0.0504(10) Uani 1 1 d . . . . .
H00Y H 0.0122 0.3726 0.9162 0.061 Uiso 1 1 calc R . . . .
C00Z C 0.7443(4) 0.4405(4) 0.5673(2) 0.0549(10) Uani 1 1 d . . . . .
H00Z H 0.7705 0.3751 0.5697 0.066 Uiso 1 1 calc R . . . .
C010 C 0.4476(5) 0.3024(4) 0.4282(2) 0.0613(13) Uani 1 1 d . . . . .
H010 H 0.4494 0.3037 0.3775 0.074 Uiso 1 1 calc R . . . .
C011 C 0.3594(4) 0.3477(3) 0.4655(2) 0.0509(10) Uani 1 1 d . . . . .
H011 H 0.3017 0.3796 0.4397 0.061 Uiso 1 1 calc R . . . .
C012 C 0.6666(4) 0.6332(4) 0.5572(3) 0.0589(12) Uani 1 1 d . . . . .
H012 H 0.6398 0.6983 0.5539 0.071 Uiso 1 1 calc R . . . .
C013 C 0.0781(4) 0.5515(5) 0.4629(2) 0.0603(12) Uani 1 1 d . . . . .
H01A H 0.0077 0.5874 0.4684 0.090 Uiso 1 1 calc GR . . . .
H01B H 0.0620 0.4835 0.4501 0.090 Uiso 1 1 calc GR . . . .
H01C H 0.1228 0.5818 0.4250 0.090 Uiso 1 1 calc GR . . . .
C014 C 0.7539(5) 0.4948(5) 0.5023(2) 0.0693(15) Uani 1 1 d . . . . .
H014 H 0.7872 0.4649 0.4617 0.083 Uiso 1 1 calc R . . . .
C015 C 0.5328(5) 0.2554(4) 0.4668(3) 0.0672(14) Uani 1 1 d . . . . .
H015 H 0.5926 0.2250 0.4420 0.081 Uiso 1 1 calc R . . . .
C016 C 0.7158(4) 0.5897(5) 0.4974(2) 0.0667(15) Uani 1 1 d . . . . .
H016 H 0.7229 0.6249 0.4539 0.080 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'
O O 0.0492 0.0322 '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
O003 S001 N006 104.89(13) . . ?
O003 S001 C00O 109.73(15) . . ?
O004 S001 O003 119.60(15) . . ?
O004 S001 N006 107.20(14) . . ?
O004 S001 C00O 109.42(15) . . ?
N006 S001 C00O 104.91(13) . . ?
C00J S002 C00T 89.88(16) . . ?
C00C N006 S001 114.00(19) . . ?
C00H N006 S001 119.2(2) . . ?
C00H N006 C00C 106.9(2) . . ?
C00R C009 C00H 133.1(3) . . ?
C00R C009 C00T 118.4(3) . . ?
C00T C009 C00H 108.5(3) . . ?
N008 C00A C00B 176.2(4) . . ?
C00A C00B C00C 113.0(3) . . ?
C00F C00B C00A 122.2(3) . . ?
C00F C00B C00C 124.5(3) . . ?
N006 C00C C00B 110.3(2) . . ?
N006 C00C H00C 109.7 . . ?
N006 C00C C00E 107.3(2) . . ?
C00B C00C H00C 109.7 . . ?
C00B C00C C00E 110.2(2) . . ?
C00E C00C H00C 109.7 . . ?
C00M C00D C00E 120.8(3) . . ?
C00V C00D C00E 120.3(3) . . ?
C00V C00D C00M 119.0(3) . . ?
C00C C00E H00E 108.6 . . ?
C00D C00E C00C 113.3(2) . . ?
C00D C00E H00E 108.6 . . ?
C00J C00E C00C 100.3(2) . . ?
C00J C00E C00D 117.0(3) . . ?
C00J C00E H00E 108.6 . . ?
C00B C00F C00I 124.7(3) . . ?
C00B C00F C00X 119.4(3) . . ?
C00I C00F C00X 115.9(3) . . ?
C00L C00G H00G 120.3 . . ?
C00O C00G H00G 120.3 . . ?
C00O C00G C00L 119.4(3) . . ?
N006 C00H C009 134.4(3) . . ?
C00J C00H N006 111.1(3) . . ?
C00J C00H C009 114.4(3) . . ?
C00Q C00I C00F 119.5(3) . . ?
C00Z C00I C00F 121.5(4) . . ?
C00Z C00I C00Q 119.0(4) . . ?
C00E C00J S002 131.9(2) . . ?
C00H C00J S002 113.6(2) . . ?
C00H C00J C00E 114.2(3) . . ?
C00G C00L H00L 119.5 . . ?
C00G C00L C00S 121.0(3) . . ?
C00S C00L H00L 119.5 . . ?
C00D C00M H00M 119.8 . . ?
C011 C00M C00D 120.3(4) . . ?
C011 C00M H00M 119.8 . . ?
C00O C00N H00N 120.4 . . ?
C00P C00N H00N 120.4 . . ?
C00P C00N C00O 119.1(3) . . ?
C00G C00O S001 120.4(3) . . ?
C00G C00O C00N 120.8(3) . . ?
C00N C00O S001 118.7(2) . . ?
C00N C00P H00P 119.5 . . ?
C00N C00P C00S 121.0(3) . . ?
C00S C00P H00P 119.5 . . ?
C00I C00Q H00Q 120.2 . . ?
C00I C00Q C012 119.6(4) . . ?
C012 C00Q H00Q 120.2 . . ?
C009 C00R H00R 120.3 . . ?
C00Y C00R C009 119.4(4) . . ?
C00Y C00R H00R 120.3 . . ?
C00L C00S C00P 118.7(3) . . ?
C00L C00S C013 121.3(4) . . ?
C00P C00S C013 120.0(4) . . ?
C009 C00T S002 113.6(3) . . ?
C00W C00T S002 125.4(3) . . ?
C00W C00T C009 121.0(4) . . ?
C00W C00U H00U 119.5 . . ?
C00W C00U C00Y 121.0(4) . . ?
C00Y C00U H00U 119.5 . . ?
C00D C00V H00V 119.8 . . ?
C00D C00V C015 120.3(4) . . ?
C015 C00V H00V 119.8 . . ?
C00T C00W H00W 120.6 . . ?
C00U C00W C00T 118.8(4) . . ?
C00U C00W H00W 120.6 . . ?
F005 C00X C00F 112.7(3) . . ?
F007 C00X F005 106.6(4) . . ?
F007 C00X C00F 110.9(3) . . ?
F00K C00X F005 104.3(4) . . ?
F00K C00X F007 109.0(5) . . ?
F00K C00X C00F 113.0(3) . . ?
C00R C00Y H00Y 119.3 . . ?
C00U C00Y C00R 121.4(4) . . ?
C00U C00Y H00Y 119.3 . . ?
C00I C00Z H00Z 120.1 . . ?
C00I C00Z C014 119.7(5) . . ?
C014 C00Z H00Z 120.1 . . ?
C011 C010 H010 120.3 . . ?
C015 C010 H010 120.3 . . ?
C015 C010 C011 119.4(4) . . ?
C00M C011 H011 119.8 . . ?
C010 C011 C00M 120.5(4) . . ?
C010 C011 H011 119.8 . . ?
C00Q C012 H012 119.4 . . ?
C016 C012 C00Q 121.3(5) . . ?
C016 C012 H012 119.4 . . ?
C00S C013 H01A 109.5 . . ?
C00S C013 H01B 109.5 . . ?
C00S C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00Z C014 H014 119.4 . . ?
C016 C014 C00Z 121.2(5) . . ?
C016 C014 H014 119.4 . . ?
C00V C015 H015 119.8 . . ?
C010 C015 C00V 120.5(4) . . ?
C010 C015 H015 119.8 . . ?
C012 C016 H016 120.4 . . ?
C014 C016 C012 119.2(4) . . ?
C014 C016 H016 120.4 . . ?
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
S001 O003 1.427(3) . ?
S001 O004 1.424(2) . ?
S001 N006 1.677(3) . ?
S001 C00O 1.756(3) . ?
S002 C00J 1.722(3) . ?
S002 C00T 1.743(4) . ?
F005 C00X 1.326(5) . ?
N006 C00C 1.497(4) . ?
N006 C00H 1.434(4) . ?
F007 C00X 1.302(6) . ?
N008 C00A 1.143(5) . ?
C009 C00H 1.439(4) . ?
C009 C00R 1.398(5) . ?
C009 C00T 1.413(5) . ?
C00A C00B 1.444(4) . ?
C00B C00C 1.513(4) . ?
C00B C00F 1.339(5) . ?
C00C H00C 0.9800 . ?
C00C C00E 1.580(4) . ?
C00D C00E 1.513(4) . ?
C00D C00M 1.389(5) . ?
C00D C00V 1.382(5) . ?
C00E H00E 0.9800 . ?
C00E C00J 1.496(4) . ?
C00F C00I 1.493(5) . ?
C00F C00X 1.514(5) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.385(5) . ?
C00G C00O 1.377(4) . ?
C00H C00J 1.350(5) . ?
C00I C00Q 1.389(6) . ?
C00I C00Z 1.381(5) . ?
F00K C00X 1.290(5) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.392(5) . ?
C00M H00M 0.9300 . ?
C00M C011 1.385(5) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.399(5) . ?
C00N C00P 1.378(5) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.395(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C012 1.390(5) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.381(5) . ?
C00S C013 1.503(5) . ?
C00T C00W 1.405(5) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.360(7) . ?
C00U C00Y 1.379(7) . ?
C00V H00V 0.9300 . ?
C00V C015 1.390(6) . ?
C00W H00W 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.401(7) . ?
C010 H010 0.9300 . ?
C010 C011 1.378(7) . ?
C010 C015 1.376(8) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C016 1.368(8) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C014 C016 1.351(8) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
