#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:42:55 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/83/7158310.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_7158310
loop_
_publ_author_name
'Zeng, Wenlei'
'Yu, Aimin'
'Meng, Xiangtai'
_publ_section_title
;
 Catalyst-controlled switchable [4 + 1], [4 + 3] and [3 + 2] domino
 reactions of azadienes and MBH carbonates: diverse synthesis of
 benzothiophene fused derivatives.
;
_journal_issue                   40
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8783
_journal_page_last               8788
_journal_paper_doi               10.1039/d1ob01702k
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C36 H29 Cl N2 O5 S2'
_chemical_formula_sum            'C36 H29 Cl N2 O5 S2'
_chemical_formula_weight         669.18
_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
_audit_creation_date             2019-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.920(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0939(16)
_cell_length_b                   30.322(4)
_cell_length_c                   11.9757(13)
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7100
_cell_measurement_theta_min      2.9480
_cell_volume                     3298.0(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -21.00   1.00   40.50    --   30.00  54.00-150.00   51
  2  ω    -66.00 116.00   1.00   40.50    --   30.00  54.00  30.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0253956000
_diffrn_orient_matrix_UB_12      -0.0160965000
_diffrn_orient_matrix_UB_13      -0.0374915000
_diffrn_orient_matrix_UB_21      -0.0396048000
_diffrn_orient_matrix_UB_22      0.0105772000
_diffrn_orient_matrix_UB_23      -0.0449853000
_diffrn_orient_matrix_UB_31      0.0623339000
_diffrn_orient_matrix_UB_32      0.0132517000
_diffrn_orient_matrix_UB_33      -0.0095767000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            12204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.015
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0652
_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)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2863
_reflns_number_total             5805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01702k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7158307--7158313.cif.'
_cod_database_code               7158310
_shelx_shelxl_version_number     2017/1
_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 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
2.b Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016)
2.d Idealised Me refined as rotating group:
 C018(H01C,H01D,H01E), C019(H01F,H01G,H01H), C01A(H01I,H01J,H01K)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.686
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
S01 S 0.26673(13) 0.37070(4) 0.46714(11) 0.0499(4) Uani 1 1 d . . . . .
S02 S 0.77441(15) 0.43161(4) 0.37092(11) 0.0532(4) Uani 1 1 d . . . . .
Cl03 Cl 0.87903(16) 0.40491(5) 1.01783(13) 0.0814(5) Uani 1 1 d . . . . .
O004 O 0.4554(3) 0.28083(9) 0.5612(3) 0.0518(9) Uani 1 1 d . . . . .
O005 O 0.6708(4) 0.45507(10) 0.2991(3) 0.0684(11) Uani 1 1 d . . . . .
O006 O 0.8128(4) 0.26565(12) 0.6571(3) 0.0726(11) Uani 1 1 d . . . . .
N007 N 0.5189(4) 0.28029(11) 0.7496(3) 0.0421(10) Uani 1 1 d . . . . .
N008 N 0.6866(4) 0.38608(11) 0.4125(3) 0.0414(10) Uani 1 1 d . . . . .
O009 O 0.9116(4) 0.41665(11) 0.3304(3) 0.0730(11) Uani 1 1 d . . . . .
O00A O 0.9722(4) 0.29815(12) 0.5501(4) 0.0855(13) Uani 1 1 d . . . . .
C00B C 0.6084(5) 0.30552(14) 0.8246(4) 0.0412(12) Uani 1 1 d . . . . .
C00C C 0.7427(5) 0.33290(13) 0.5678(4) 0.0357(11) Uani 1 1 d . . . . .
C00D C 0.6696(5) 0.34032(13) 0.7670(4) 0.0378(11) Uani 1 1 d . . . . .
C00E C 0.8451(5) 0.29539(16) 0.5979(4) 0.0458(12) Uani 1 1 d . . . . .
C00F C 0.5219(5) 0.38131(13) 0.6164(4) 0.0368(11) Uani 1 1 d . . . . .
H00F H 0.593166 0.405550 0.616195 0.044 Uiso 1 1 calc R . . . .
C00G C 0.4161(5) 0.39362(14) 0.7052(4) 0.0400(11) Uani 1 1 d . . . . .
C00H C 0.5195(5) 0.29665(14) 0.6439(4) 0.0398(12) Uani 1 1 d . . . . .
C00I C 0.2955(5) 0.36959(13) 0.3258(4) 0.0449(12) Uani 1 1 d . . . . .
C00J C 0.8066(5) 0.46057(14) 0.4954(4) 0.0466(13) Uani 1 1 d . . . . .
C00K C 0.6168(5) 0.33860(13) 0.6461(4) 0.0367(11) Uani 1 1 d . . . . .
C00L C 0.5301(5) 0.38300(13) 0.4075(4) 0.0380(11) Uani 1 1 d . . . . .
C00M C 0.7573(5) 0.37089(15) 0.8250(4) 0.0442(12) Uani 1 1 d . . . . .
H00M H 0.799226 0.394466 0.788430 0.053 Uiso 1 1 calc R . . . .
C00N C 0.7728(5) 0.35524(14) 0.4744(4) 0.0406(11) Uani 1 1 d . . . . .
H00N H 0.864455 0.349381 0.446609 0.049 Uiso 1 1 calc R . . . .
C00O C 0.4533(5) 0.37989(13) 0.4993(4) 0.0399(12) Uani 1 1 d . . . . .
C00P C 0.6362(6) 0.29894(16) 0.9370(4) 0.0536(14) Uani 1 1 d . . . . .
H00P H 0.596934 0.274898 0.973350 0.064 Uiso 1 1 calc R . . . .
C00Q C 0.4437(5) 0.37733(13) 0.3026(4) 0.0419(12) Uani 1 1 d . . . . .
C00R C 0.4343(6) 0.43349(16) 0.7614(4) 0.0561(14) Uani 1 1 d . . . . .
H00R H 0.512704 0.451617 0.744764 0.067 Uiso 1 1 calc R . . . .
C00S C 0.9264(6) 0.45081(16) 0.5673(5) 0.0602(15) Uani 1 1 d . . . . .
H00S H 0.996502 0.430645 0.545584 0.072 Uiso 1 1 calc R . . . .
C00T C 0.7804(5) 0.36511(17) 0.9394(4) 0.0494(13) Uani 1 1 d . . . . .
C00U C 0.4874(6) 0.37681(15) 0.1926(4) 0.0530(13) Uani 1 1 d . . . . .
H00U H 0.584822 0.382263 0.176991 0.064 Uiso 1 1 calc R . . . .
C00V C 0.2976(6) 0.36770(16) 0.7319(4) 0.0534(13) Uani 1 1 d . . . . .
H00V H 0.281839 0.340929 0.695305 0.064 Uiso 1 1 calc R . . . .
C00W C 0.7061(6) 0.49199(16) 0.5275(5) 0.0606(15) Uani 1 1 d . . . . .
H00W H 0.627842 0.500083 0.478813 0.073 Uiso 1 1 calc R . . . .
C00X C 0.7249(6) 0.32936(18) 0.9944(4) 0.0605(15) Uani 1 1 d . . . . .
H00X H 0.747039 0.325632 1.070437 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.1921(6) 0.36088(15) 0.2375(5) 0.0567(14) Uani 1 1 d . . . . .
H00Y H 0.093957 0.355578 0.251420 0.068 Uiso 1 1 calc R . . . .
C00Z C 0.8377(8) 0.50008(17) 0.7049(5) 0.0704(17) Uani 1 1 d . . . . .
C010 C 0.3841(7) 0.36813(16) 0.1080(4) 0.0650(16) Uani 1 1 d . . . . .
H010 H 0.412131 0.367465 0.034371 0.078 Uiso 1 1 calc R . . . .
C011 C 0.3394(7) 0.44705(19) 0.8412(5) 0.0702(17) Uani 1 1 d . . . . .
H011 H 0.354300 0.473884 0.877612 0.084 Uiso 1 1 calc R . . . .
C012 C 0.2383(7) 0.36033(16) 0.1310(5) 0.0650(16) Uani 1 1 d . . . . .
H012 H 0.170260 0.354585 0.072188 0.078 Uiso 1 1 calc R . . . .
C013 C 0.7222(7) 0.51087(17) 0.6301(6) 0.0696(17) Uani 1 1 d . . . . .
H013 H 0.653606 0.531692 0.650856 0.084 Uiso 1 1 calc R . . . .
C014 C 0.2005(6) 0.3811(2) 0.8131(5) 0.0620(15) Uani 1 1 d . . . . .
H014 H 0.121672 0.363273 0.830822 0.074 Uiso 1 1 calc R . . . .
C015 C 0.9423(7) 0.47046(18) 0.6692(6) 0.0727(18) Uani 1 1 d . . . . .
H015 H 1.024442 0.463993 0.715847 0.087 Uiso 1 1 calc R . . . .
C016 C 0.2241(7) 0.4209(2) 0.8660(5) 0.0726(18) Uani 1 1 d . . . . .
H016 H 0.160164 0.430035 0.919552 0.087 Uiso 1 1 calc R . . . .
C017 C 1.0700(6) 0.2594(2) 0.5550(6) 0.093(2) Uani 1 1 d . . . . .
H01A H 1.029251 0.236831 0.601783 0.111 Uiso 1 1 calc R . . . .
H01B H 1.165866 0.267699 0.587641 0.111 Uiso 1 1 calc R . . . .
C018 C 0.4530(7) 0.23780(16) 0.7769(5) 0.0810(19) Uani 1 1 d . . . . .
H01C H 0.529054 0.217762 0.802798 0.122 Uiso 1 1 calc GR . . . .
H01D H 0.402396 0.225878 0.711369 0.122 Uiso 1 1 calc GR . . . .
H01E H 0.384530 0.241918 0.834383 0.122 Uiso 1 1 calc GR . . . .
C019 C 0.8518(9) 0.51969(19) 0.8212(5) 0.111(3) Uani 1 1 d . . . . .
H01F H 0.764436 0.536153 0.835166 0.166 Uiso 1 1 calc GR . . . .
H01G H 0.935671 0.538913 0.826841 0.166 Uiso 1 1 calc GR . . . .
H01H H 0.864070 0.496430 0.875225 0.166 Uiso 1 1 calc GR . . . .
C01A C 1.0859(9) 0.2419(2) 0.4412(7) 0.128(3) Uani 1 1 d . . . . .
H01I H 1.110833 0.265477 0.392232 0.191 Uiso 1 1 calc GR . . . .
H01J H 0.994711 0.228723 0.414579 0.191 Uiso 1 1 calc GR . . . .
H01K H 1.162410 0.220045 0.442948 0.191 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
C00I S01 C00O 91.4(2) . . ?
O005 S02 N008 106.14(19) . . ?
O005 S02 O009 120.7(2) . . ?
O005 S02 C00J 109.9(2) . . ?
N008 S02 C00J 102.8(2) . . ?
O009 S02 N008 105.9(2) . . ?
O009 S02 C00J 109.7(2) . . ?
C00B N007 C018 124.4(4) . . ?
C00H N007 C00B 111.5(4) . . ?
C00H N007 C018 123.4(4) . . ?
C00L N008 S02 122.0(3) . . ?
C00N N008 S02 116.2(3) . . ?
C00N N008 C00L 120.5(3) . . ?
C00E O00A C017 118.2(4) . . ?
C00D C00B N007 109.2(4) . . ?
C00P C00B N007 128.3(4) . . ?
C00P C00B C00D 122.5(4) . . ?
C00E C00C C00K 114.4(4) . . ?
C00N C00C C00E 115.5(4) . . ?
C00N C00C C00K 130.0(4) . . ?
C00B C00D C00K 109.5(4) . . ?
C00M C00D C00B 119.5(4) . . ?
C00M C00D C00K 130.8(4) . . ?
O006 C00E O00A 123.7(4) . . ?
O006 C00E C00C 123.1(5) . . ?
O00A C00E C00C 113.2(4) . . ?
C00G C00F H00F 105.1 . . ?
C00G C00F C00K 113.7(3) . . ?
C00K C00F H00F 105.1 . . ?
C00O C00F H00F 105.1 . . ?
C00O C00F C00G 114.4(3) . . ?
C00O C00F C00K 112.3(3) . . ?
C00R C00G C00F 119.3(4) . . ?
C00V C00G C00F 123.5(4) . . ?
C00V C00G C00R 117.2(5) . . ?
O004 C00H N007 125.9(4) . . ?
O004 C00H C00K 125.8(4) . . ?
N007 C00H C00K 108.3(4) . . ?
C00Q C00I S01 112.6(3) . . ?
C00Y C00I S01 127.8(4) . . ?
C00Y C00I C00Q 119.6(5) . . ?
C00S C00J S02 121.1(4) . . ?
C00S C00J C00W 118.8(5) . . ?
C00W C00J S02 119.9(4) . . ?
C00C C00K C00F 111.8(3) . . ?
C00C C00K C00H 110.0(3) . . ?
C00D C00K C00C 112.5(3) . . ?
C00D C00K C00F 109.3(3) . . ?
C00D C00K C00H 101.5(3) . . ?
C00H C00K C00F 111.3(3) . . ?
N008 C00L C00Q 122.5(4) . . ?
C00O C00L N008 122.2(4) . . ?
C00O C00L C00Q 114.8(4) . . ?
C00D C00M H00M 121.1 . . ?
C00D C00M C00T 117.7(4) . . ?
C00T C00M H00M 121.1 . . ?
N008 C00N H00N 115.1 . . ?
C00C C00N N008 129.8(4) . . ?
C00C C00N H00N 115.1 . . ?
C00F C00O S01 124.2(4) . . ?
C00L C00O S01 111.9(4) . . ?
C00L C00O C00F 123.8(4) . . ?
C00B C00P H00P 121.2 . . ?
C00B C00P C00X 117.7(5) . . ?
C00X C00P H00P 121.2 . . ?
C00I C00Q C00L 109.2(4) . . ?
C00U C00Q C00I 120.3(4) . . ?
C00U C00Q C00L 130.4(5) . . ?
C00G C00R H00R 119.0 . . ?
C011 C00R C00G 122.1(5) . . ?
C011 C00R H00R 119.0 . . ?
C00J C00S H00S 119.7 . . ?
C015 C00S C00J 120.6(5) . . ?
C015 C00S H00S 119.7 . . ?
C00M C00T Cl03 119.4(4) . . ?
C00X C00T Cl03 118.5(4) . . ?
C00X C00T C00M 122.1(5) . . ?
C00Q C00U H00U 120.5 . . ?
C010 C00U C00Q 118.9(5) . . ?
C010 C00U H00U 120.5 . . ?
C00G C00V H00V 119.3 . . ?
C00G C00V C014 121.3(5) . . ?
C014 C00V H00V 119.3 . . ?
C00J C00W H00W 120.0 . . ?
C013 C00W C00J 119.9(5) . . ?
C013 C00W H00W 120.0 . . ?
C00P C00X H00X 119.8 . . ?
C00T C00X C00P 120.4(5) . . ?
C00T C00X H00X 119.8 . . ?
C00I C00Y H00Y 120.6 . . ?
C012 C00Y C00I 118.7(5) . . ?
C012 C00Y H00Y 120.6 . . ?
C013 C00Z C015 117.5(6) . . ?
C013 C00Z C019 121.9(6) . . ?
C015 C00Z C019 120.6(6) . . ?
C00U C010 H010 119.7 . . ?
C00U C010 C012 120.7(5) . . ?
C012 C010 H010 119.7 . . ?
C00R C011 H011 120.2 . . ?
C016 C011 C00R 119.5(6) . . ?
C016 C011 H011 120.2 . . ?
C00Y C012 C010 121.8(5) . . ?
C00Y C012 H012 119.1 . . ?
C010 C012 H012 119.1 . . ?
C00W C013 C00Z 122.0(6) . . ?
C00W C013 H013 119.0 . . ?
C00Z C013 H013 119.0 . . ?
C00V C014 H014 120.6 . . ?
C016 C014 C00V 118.9(5) . . ?
C016 C014 H014 120.6 . . ?
C00S C015 C00Z 121.0(6) . . ?
C00S C015 H015 119.5 . . ?
C00Z C015 H015 119.5 . . ?
C011 C016 C014 121.1(6) . . ?
C011 C016 H016 119.5 . . ?
C014 C016 H016 119.5 . . ?
O00A C017 H01A 109.7 . . ?
O00A C017 H01B 109.7 . . ?
O00A C017 C01A 109.7(6) . . ?
H01A C017 H01B 108.2 . . ?
C01A C017 H01A 109.7 . . ?
C01A C017 H01B 109.7 . . ?
N007 C018 H01C 109.5 . . ?
N007 C018 H01D 109.5 . . ?
N007 C018 H01E 109.5 . . ?
H01C C018 H01D 109.5 . . ?
H01C C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
C00Z C019 H01F 109.5 . . ?
C00Z C019 H01G 109.5 . . ?
C00Z C019 H01H 109.5 . . ?
H01F C019 H01G 109.5 . . ?
H01F C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C017 C01A H01I 109.5 . . ?
C017 C01A H01J 109.5 . . ?
C017 C01A H01K 109.5 . . ?
H01I C01A H01J 109.5 . . ?
H01I C01A H01K 109.5 . . ?
H01J C01A H01K 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 C00I 1.726(5) . ?
S01 C00O 1.743(4) . ?
S02 O005 1.432(3) . ?
S02 N008 1.683(4) . ?
S02 O009 1.435(4) . ?
S02 C00J 1.742(5) . ?
Cl03 C00T 1.748(5) . ?
O004 C00H 1.221(5) . ?
O006 C00E 1.193(5) . ?
N007 C00B 1.407(5) . ?
N007 C00H 1.359(5) . ?
N007 C018 1.465(5) . ?
N008 C00L 1.425(5) . ?
N008 C00N 1.406(5) . ?
O00A C00E 1.318(5) . ?
O00A C017 1.473(6) . ?
C00B C00D 1.392(6) . ?
C00B C00P 1.372(6) . ?
C00C C00E 1.502(6) . ?
C00C C00K 1.527(6) . ?
C00C C00N 1.348(6) . ?
C00D C00K 1.503(6) . ?
C00D C00M 1.386(6) . ?
C00F H00F 0.9800 . ?
C00F C00G 1.516(6) . ?
C00F C00K 1.586(5) . ?
C00F C00O 1.507(6) . ?
C00G C00R 1.389(6) . ?
C00G C00V 1.384(6) . ?
C00H C00K 1.549(6) . ?
C00I C00Q 1.410(6) . ?
C00I C00Y 1.404(6) . ?
C00J C00S 1.386(6) . ?
C00J C00W 1.388(6) . ?
C00L C00O 1.335(6) . ?
C00L C00Q 1.457(6) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.387(6) . ?
C00N H00N 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00X 1.384(6) . ?
C00Q C00U 1.395(6) . ?
C00R H00R 0.9300 . ?
C00R C011 1.382(7) . ?
C00S H00S 0.9300 . ?
C00S C015 1.360(7) . ?
C00T C00X 1.378(7) . ?
C00U H00U 0.9300 . ?
C00U C010 1.372(6) . ?
C00V H00V 0.9300 . ?
C00V C014 1.407(7) . ?
C00W H00W 0.9300 . ?
C00W C013 1.357(7) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.363(7) . ?
C00Z C013 1.385(7) . ?
C00Z C015 1.391(8) . ?
C00Z C019 1.513(7) . ?
C010 H010 0.9300 . ?
C010 C012 1.389(7) . ?
C011 H011 0.9300 . ?
C011 C016 1.360(7) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C016 1.374(7) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H01A 0.9700 . ?
C017 H01B 0.9700 . ?
C017 C01A 1.476(8) . ?
C018 H01C 0.9600 . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C019 H01G 0.9600 . ?
C019 H01H 0.9600 . ?
C01A H01I 0.9600 . ?
C01A H01J 0.9600 . ?
C01A H01K 0.9600 . ?
