#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:13:08 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127080.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_7127080
loop_
_publ_author_name
'Lu, Dongming'
'Wu, Jia-Hong'
'Pan, Jianke'
'Chen, Xue'
'Ren, Xiaoyu'
'Wang, Tianli'
_publ_section_title
;
 Asymmetric synthesis of benzothiazolopyrimidines with high catalytic
 efficiency and stereoselectivity under bifunctional phosphonium salt
 systems.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11231
_journal_page_last               11234
_journal_paper_doi               10.1039/d0cc04820h
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H31 Cl N2 O4 S'
_chemical_formula_sum            'C32 H31 Cl N2 O4 S'
_chemical_formula_weight         575.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0201(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.29029(17)
_cell_length_b                   20.9516(4)
_cell_length_c                   8.39594(16)
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.7820
_cell_measurement_theta_min      4.1760
_cell_volume                     1447.40(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      150.01(10)
_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 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -20.00   1.00    1.00    --  -36.42 -57.00-180.00   84
  2  ω   -106.00 -18.00   1.00    1.00    --  -36.42 -38.00 -90.00   88
  3  ω   -104.00 -20.00   1.00    1.00    --  -36.42 -57.00  90.00   84
  4  ω   -104.00 -20.00   1.00    1.00    --  -36.42 -57.00   0.00   84
  5  ω     23.00  90.00   1.00    1.00    --   36.42-125.00 -30.00   67
  6  ω    -31.00  53.00   1.00    1.00    --   36.42 -57.00 -60.00   84
  7  ω     23.00  90.00   1.00    1.00    --   36.42-125.00 150.00   67
  8  ω    100.00 176.00   1.00    1.95    --  106.21 111.00 150.00   76
  9  ω     37.00 109.00   1.00    1.95    --  106.21 -94.00 -60.00   72
 10  ω     38.00 124.00   1.00    1.95    --  106.21 -45.00  60.00   86
 11  ω     89.00 175.00   1.00    1.95    --  106.21  45.00   0.00   86
 12  ω     39.00 133.00   1.00    1.95    --  106.21 -77.00 150.00   94
 13  ω     89.00 175.00   1.00    1.95    --  106.21  45.00-180.00   86
 14  ω     36.00 113.00   1.00    1.95    --  106.21-111.00-120.00   77
 15  ω     36.00 113.00   1.00    1.95    --  106.21-111.00  90.00   77
 16  ω     37.00 109.00   1.00    1.95    --  106.21 -94.00  90.00   72
 17  ω     36.00 128.00   1.00    1.95    --  106.21 -30.00 150.00   92
 18  ω     36.00 128.00   1.00    1.95    --  106.21 -30.00-120.00   92
 19  ω     39.00 133.00   1.00    1.95    --  106.21 -77.00 -30.00   94
 20  ω     35.00 145.00   1.00    1.95    --  106.21 -15.00 -30.00  110
 21  ω    -53.00  31.00   1.00    1.00    --  -36.42  57.00-120.00   84
 22  ω    -55.00  33.00   1.00    1.00    --  -36.42  38.00  90.00   88
 23  ω     10.00 104.00   1.00    1.00    --   36.42  77.00  60.00   94
 24  ω    -33.00  29.00   1.00    1.00    --   36.42 -38.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0349219000
_diffrn_orient_matrix_UB_12      0.0722360000
_diffrn_orient_matrix_UB_13      0.0040305000
_diffrn_orient_matrix_UB_21      0.1827393000
_diffrn_orient_matrix_UB_22      -0.0136004000
_diffrn_orient_matrix_UB_23      0.0434525000
_diffrn_orient_matrix_UB_31      0.0214131000
_diffrn_orient_matrix_UB_32      -0.0016886000
_diffrn_orient_matrix_UB_33      -0.1796201000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.767
_diffrn_reflns_theta_min         4.220
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 2380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0991P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                5331
_reflns_number_total             5560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04820h2.cif
_cod_data_source_block           wtl-ldm-150k
_cod_depositor_comments          'Adding full bibliography for 7127080.cif.'
_cod_database_code               7127080
_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 99.96
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00O(H00C,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C010(H010), C011(H011),
 C013(H013)
2.d Idealised Me refined as rotating group:
 C00Y(H00G,H00I,H00J), C00Z(H00K,H00O,H00R), C012(H01A,H01B,H01C), C014(H01D,
 H01E,H01F)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2019-11-20
_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 1.807
_oxdiff_exptl_absorpt_empirical_full_min 0.699
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
S01 S 0.41939(13) 0.66516(4) 0.74491(12) 0.0344(3) Uani 1 1 d . . . . .
Cl02 Cl -0.1446(2) 0.68903(6) 0.94288(19) 0.0663(5) Uani 1 1 d . . . . .
O003 O 0.0608(3) 0.44468(13) 0.3351(3) 0.0305(6) Uani 1 1 d . . . . .
O004 O 0.5089(3) 0.37381(12) 0.7225(4) 0.0299(6) Uani 1 1 d . . . . .
O005 O -0.0956(3) 0.39449(13) 0.4973(3) 0.0302(6) Uani 1 1 d . . . . .
O006 O 0.2477(3) 0.36229(13) 0.6127(4) 0.0343(6) Uani 1 1 d . . . . .
N007 N 0.2825(4) 0.56824(14) 0.5818(4) 0.0219(6) Uani 1 1 d . . . . .
N008 N 0.5587(4) 0.55361(16) 0.6915(4) 0.0287(7) Uani 1 1 d . . . . .
C009 C 0.1735(4) 0.62005(17) 0.5517(4) 0.0237(7) Uani 1 1 d . . . . .
C00A C 0.3788(4) 0.46370(17) 0.6095(4) 0.0231(7) Uani 1 1 d . . . . .
C00B C 0.2484(4) 0.50234(16) 0.5894(4) 0.0223(7) Uani 1 1 d . . . . .
C00C C 0.0694(5) 0.52261(18) 0.8793(4) 0.0262(7) Uani 1 1 d . . . . .
C00D C 0.0349(5) 0.62224(18) 0.4418(5) 0.0268(7) Uani 1 1 d . . . . .
H00D H 0.0011 0.5865 0.3812 0.032 Uiso 1 1 calc R . . . .
C00E C 0.0044(4) 0.43356(17) 0.4743(4) 0.0234(7) Uani 1 1 d . . . . .
C00F C 0.0722(4) 0.48316(17) 0.5979(4) 0.0229(7) Uani 1 1 d . . . . .
H00F H 0.0085 0.5219 0.5708 0.027 Uiso 1 1 calc R . . . .
C00G C 0.2276(5) 0.67560(18) 0.6331(5) 0.0302(8) Uani 1 1 d . . . . .
C00H C -0.0394(5) 0.5728(2) 0.8655(5) 0.0299(8) Uani 1 1 d . . . . .
H00H H -0.1328 0.5710 0.7920 0.036 Uiso 1 1 calc R . . . .
C00I C 0.4326(5) 0.58744(18) 0.6682(4) 0.0266(7) Uani 1 1 d . . . . .
C00J C 0.0400(5) 0.46577(18) 0.7696(4) 0.0263(7) Uani 1 1 d . . . . .
H00A H -0.0715 0.4515 0.7681 0.032 Uiso 1 1 calc R . . . .
H00B H 0.1110 0.4310 0.8097 0.032 Uiso 1 1 calc R . . . .
C00K C 0.3669(4) 0.39490(17) 0.6456(4) 0.0244(7) Uani 1 1 d . . . . .
C00L C 0.1413(6) 0.7323(2) 0.6145(6) 0.0368(9) Uani 1 1 d . . . . .
H00L H 0.1777 0.7686 0.6716 0.044 Uiso 1 1 calc R . . . .
C00M C -0.0534(5) 0.6792(2) 0.4235(5) 0.0351(9) Uani 1 1 d . . . . .
H00M H -0.1489 0.6807 0.3529 0.042 Uiso 1 1 calc R . . . .
C00N C 0.5443(4) 0.49312(18) 0.6008(5) 0.0263(7) Uani 1 1 d . . . . .
H00N H 0.6261 0.4636 0.6530 0.032 Uiso 1 1 calc R . . . .
C00O C 0.0028(5) 0.4037(2) 0.2004(5) 0.0355(9) Uani 1 1 d . . . . .
H00C H -0.0312 0.4295 0.1064 0.043 Uiso 1 1 calc R . . . .
H00E H -0.0900 0.3791 0.2256 0.043 Uiso 1 1 calc R . . . .
C00P C 0.5531(5) 0.4497(2) 0.3223(6) 0.0363(9) Uani 1 1 d . . . . .
H00P H 0.5137 0.4114 0.3580 0.044 Uiso 1 1 calc R . . . .
C00Q C 0.2068(5) 0.5261(2) 0.9903(5) 0.0376(9) Uani 1 1 d . . . . .
H00Q H 0.2806 0.4925 0.9991 0.045 Uiso 1 1 calc R . . . .
C00R C 0.5377(5) 0.30615(19) 0.7630(6) 0.0353(9) Uani 1 1 d . . . . .
C00S C -0.0006(6) 0.7334(2) 0.5089(6) 0.0389(10) Uani 1 1 d . . . . .
H00S H -0.0609 0.7709 0.4951 0.047 Uiso 1 1 calc R . . . .
C00T C 0.2360(6) 0.5790(3) 1.0884(6) 0.0499(12) Uani 1 1 d . . . . .
H00T H 0.3281 0.5807 1.1636 0.060 Uiso 1 1 calc R . . . .
C00U C 0.5783(4) 0.50178(19) 0.4273(5) 0.0281(8) Uani 1 1 d . . . . .
C00V C 0.6452(5) 0.5118(3) 0.1094(6) 0.0467(12) Uani 1 1 d . . . . .
H00V H 0.6664 0.5153 0.0036 0.056 Uiso 1 1 calc R . . . .
C00W C 0.6377(5) 0.5578(2) 0.3714(6) 0.0398(10) Uani 1 1 d . . . . .
H00W H 0.6556 0.5927 0.4396 0.048 Uiso 1 1 calc R . . . .
C00X C -0.0075(6) 0.6253(2) 0.9619(6) 0.0391(10) Uani 1 1 d . . . . .
C00Y C 0.1362(7) 0.3597(3) 0.1671(6) 0.0491(11) Uani 1 1 d . . . . .
H00G H 0.1006 0.3344 0.0742 0.074 Uiso 1 1 calc GR . . . .
H00I H 0.1641 0.3323 0.2578 0.074 Uiso 1 1 calc GR . . . .
H00J H 0.2296 0.3843 0.1478 0.074 Uiso 1 1 calc GR . . . .
C00Z C 0.4257(7) 0.2846(2) 0.8823(7) 0.0498(12) Uani 1 1 d . . . . .
H00K H 0.4337 0.3139 0.9710 0.075 Uiso 1 1 calc GR . . . .
H00O H 0.4567 0.2427 0.9207 0.075 Uiso 1 1 calc GR . . . .
H00R H 0.3157 0.2837 0.8309 0.075 Uiso 1 1 calc GR . . . .
C010 C 0.5869(6) 0.4554(3) 0.1656(6) 0.0454(11) Uani 1 1 d . . . . .
H010 H 0.5699 0.4207 0.0967 0.054 Uiso 1 1 calc R . . . .
C011 C 0.6711(6) 0.5624(3) 0.2127(6) 0.0501(13) Uani 1 1 d . . . . .
H011 H 0.7116 0.6005 0.1765 0.060 Uiso 1 1 calc R . . . .
C012 C 0.5181(7) 0.2662(3) 0.6115(7) 0.0541(13) Uani 1 1 d . . . . .
H01A H 0.4055 0.2649 0.5682 0.081 Uiso 1 1 calc GR . . . .
H01B H 0.5560 0.2236 0.6362 0.081 Uiso 1 1 calc GR . . . .
H01C H 0.5804 0.2848 0.5342 0.081 Uiso 1 1 calc GR . . . .
C013 C 0.1276(7) 0.6294(3) 1.0739(6) 0.0503(13) Uani 1 1 d . . . . .
H013 H 0.1457 0.6653 1.1387 0.060 Uiso 1 1 calc R . . . .
C014 C 0.7141(7) 0.3083(2) 0.8404(9) 0.0569(15) Uani 1 1 d . . . . .
H01D H 0.7830 0.3202 0.7613 0.085 Uiso 1 1 calc GR . . . .
H01E H 0.7455 0.2670 0.8829 0.085 Uiso 1 1 calc GR . . . .
H01F H 0.7248 0.3391 0.9257 0.085 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.3639 0.7018 '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
C00G S01 C00I 90.71(18) . . ?
C00E O003 C00O 117.4(3) . . ?
C00K O004 C00R 122.3(3) . . ?
C009 N007 C00I 112.0(3) . . ?
C00B N007 C009 129.1(3) . . ?
C00B N007 C00I 114.9(3) . . ?
C00I N008 C00N 113.0(3) . . ?
C00D C009 N007 127.2(3) . . ?
C00D C009 C00G 119.3(3) . . ?
C00G C009 N007 113.1(3) . . ?
C00B C00A C00K 122.7(3) . . ?
C00B C00A C00N 117.9(3) . . ?
C00K C00A C00N 119.3(3) . . ?
N007 C00B C00F 117.2(3) . . ?
C00A C00B N007 115.6(3) . . ?
C00A C00B C00F 126.5(3) . . ?
C00H C00C C00J 119.7(4) . . ?
C00H C00C C00Q 119.5(4) . . ?
C00Q C00C C00J 120.8(4) . . ?
C009 C00D H00D 120.6 . . ?
C009 C00D C00M 118.8(4) . . ?
C00M C00D H00D 120.6 . . ?
O003 C00E C00F 109.7(3) . . ?
O005 C00E O003 125.9(4) . . ?
O005 C00E C00F 124.1(3) . . ?
C00B C00F C00E 115.0(3) . . ?
C00B C00F H00F 105.2 . . ?
C00B C00F C00J 112.5(3) . . ?
C00E C00F H00F 105.2 . . ?
C00E C00F C00J 112.5(3) . . ?
C00J C00F H00F 105.2 . . ?
C009 C00G S01 111.9(3) . . ?
C00L C00G S01 126.0(3) . . ?
C00L C00G C009 122.0(4) . . ?
C00C C00H H00H 120.5 . . ?
C00X C00H C00C 119.0(4) . . ?
C00X C00H H00H 120.5 . . ?
N007 C00I S01 111.0(3) . . ?
N008 C00I S01 123.5(3) . . ?
N008 C00I N007 125.4(3) . . ?
C00C C00J C00F 110.6(3) . . ?
C00C C00J H00A 109.5 . . ?
C00C C00J H00B 109.5 . . ?
C00F C00J H00A 109.5 . . ?
C00F C00J H00B 109.5 . . ?
H00A C00J H00B 108.1 . . ?
O004 C00K C00A 110.0(3) . . ?
O006 C00K O004 124.6(3) . . ?
O006 C00K C00A 125.4(3) . . ?
C00G C00L H00L 120.9 . . ?
C00S C00L C00G 118.3(4) . . ?
C00S C00L H00L 120.9 . . ?
C00D C00M H00M 119.5 . . ?
C00S C00M C00D 121.0(4) . . ?
C00S C00M H00M 119.5 . . ?
N008 C00N C00A 110.0(3) . . ?
N008 C00N H00N 107.6 . . ?
N008 C00N C00U 112.1(3) . . ?
C00A C00N H00N 107.6 . . ?
C00A C00N C00U 111.6(3) . . ?
C00U C00N H00N 107.6 . . ?
O003 C00O H00C 109.8 . . ?
O003 C00O H00E 109.8 . . ?
O003 C00O C00Y 109.2(4) . . ?
H00C C00O H00E 108.3 . . ?
C00Y C00O H00C 109.8 . . ?
C00Y C00O H00E 109.8 . . ?
C00U C00P H00P 120.1 . . ?
C010 C00P H00P 120.1 . . ?
C010 C00P C00U 119.9(4) . . ?
C00C C00Q H00Q 119.6 . . ?
C00C C00Q C00T 120.9(4) . . ?
C00T C00Q H00Q 119.6 . . ?
O004 C00R C00Z 110.2(3) . . ?
O004 C00R C012 109.9(4) . . ?
O004 C00R C014 100.9(3) . . ?
C00Z C00R C014 111.1(5) . . ?
C012 C00R C00Z 112.3(4) . . ?
C012 C00R C014 111.9(4) . . ?
C00L C00S C00M 120.5(4) . . ?
C00L C00S H00S 119.8 . . ?
C00M C00S H00S 119.8 . . ?
C00Q C00T H00T 120.2 . . ?
C013 C00T C00Q 119.6(5) . . ?
C013 C00T H00T 120.2 . . ?
C00P C00U C00N 118.4(3) . . ?
C00W C00U C00N 122.8(4) . . ?
C00W C00U C00P 118.7(4) . . ?
C010 C00V H00V 120.6 . . ?
C011 C00V H00V 120.6 . . ?
C011 C00V C010 118.7(4) . . ?
C00U C00W H00W 119.8 . . ?
C00U C00W C011 120.4(5) . . ?
C011 C00W H00W 119.8 . . ?
C00H C00X Cl02 118.9(4) . . ?
C00H C00X C013 122.4(4) . . ?
C013 C00X Cl02 118.8(4) . . ?
C00O C00Y H00G 109.5 . . ?
C00O C00Y H00I 109.5 . . ?
C00O C00Y H00J 109.5 . . ?
H00G C00Y H00I 109.5 . . ?
H00G C00Y H00J 109.5 . . ?
H00I C00Y H00J 109.5 . . ?
C00R C00Z H00K 109.5 . . ?
C00R C00Z H00O 109.5 . . ?
C00R C00Z H00R 109.5 . . ?
H00K C00Z H00O 109.5 . . ?
H00K C00Z H00R 109.5 . . ?
H00O C00Z H00R 109.5 . . ?
C00P C010 H010 119.4 . . ?
C00V C010 C00P 121.3(5) . . ?
C00V C010 H010 119.4 . . ?
C00V C011 C00W 121.0(5) . . ?
C00V C011 H011 119.5 . . ?
C00W C011 H011 119.5 . . ?
C00R C012 H01A 109.5 . . ?
C00R C012 H01B 109.5 . . ?
C00R C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00T C013 H013 120.7 . . ?
C00X C013 C00T 118.7(4) . . ?
C00X C013 H013 120.7 . . ?
C00R C014 H01D 109.5 . . ?
C00R C014 H01E 109.5 . . ?
C00R C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
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
S01 C00G 1.759(4) . ?
S01 C00I 1.759(4) . ?
Cl02 C00X 1.747(5) . ?
O003 C00E 1.331(5) . ?
O003 C00O 1.454(5) . ?
O004 C00K 1.346(4) . ?
O004 C00R 1.471(4) . ?
O005 C00E 1.197(5) . ?
O006 C00K 1.205(5) . ?
N007 C009 1.415(5) . ?
N007 C00B 1.412(4) . ?
N007 C00I 1.420(5) . ?
N008 C00I 1.258(5) . ?
N008 C00N 1.476(5) . ?
C009 C00D 1.384(6) . ?
C009 C00G 1.395(5) . ?
C00A C00B 1.344(5) . ?
C00A C00K 1.479(5) . ?
C00A C00N 1.514(5) . ?
C00B C00F 1.525(5) . ?
C00C C00H 1.381(6) . ?
C00C C00J 1.507(5) . ?
C00C C00Q 1.382(6) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.398(5) . ?
C00E C00F 1.527(5) . ?
C00F H00F 0.9800 . ?
C00F C00J 1.541(5) . ?
C00G C00L 1.385(6) . ?
C00H H00H 0.9300 . ?
C00H C00X 1.373(6) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00L H00L 0.9300 . ?
C00L C00S 1.384(7) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.386(7) . ?
C00N H00N 0.9800 . ?
C00N C00U 1.528(5) . ?
C00O H00C 0.9700 . ?
C00O H00E 0.9700 . ?
C00O C00Y 1.492(7) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.402(6) . ?
C00P C010 1.384(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.385(7) . ?
C00R C00Z 1.515(7) . ?
C00R C012 1.514(7) . ?
C00R C014 1.527(7) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C013 1.382(9) . ?
C00U C00W 1.377(6) . ?
C00V H00V 0.9300 . ?
C00V C010 1.380(8) . ?
C00V C011 1.371(8) . ?
C00W H00W 0.9300 . ?
C00W C011 1.397(7) . ?
C00X C013 1.375(8) . ?
C00Y H00G 0.9600 . ?
C00Y H00I 0.9600 . ?
C00Y H00J 0.9600 . ?
C00Z H00K 0.9600 . ?
C00Z H00O 0.9600 . ?
C00Z H00R 0.9600 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 H013 0.9300 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
