#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:11:33 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571655.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_1571655
loop_
_publ_author_name
'Yang, Hao-Ran'
'Cheng, Xiang'
'Chang, Xin'
'Wang, Zuo-Fei'
'Dong, Xiu-Qin'
'Wang, Chun-Jiang'
_publ_section_title
;
 Copper/ruthenium relay catalysis enables 1,6-double chiral inductions
 with stereodivergence
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              10135
_journal_page_last               10145
_journal_paper_doi               10.1039/D4SC01804D
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H31 N O5 S'
_chemical_formula_sum            'C24 H31 N O5 S'
_chemical_formula_weight         445.56
_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     dual
_audit_creation_date             2023-07-05
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-01-28 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.175(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6662(4)
_cell_length_b                   5.60080(10)
_cell_length_c                   36.6350(11)
_cell_measurement_reflns_used    4817
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.2180
_cell_measurement_theta_min      2.6830
_cell_volume                     2332.40(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -53.00   0.50    0.30    --  -63.03 -15.00 120.00  106
  2  ω   -104.00 -68.00   0.50    0.30    --  -71.69 -15.00 120.00   72
  3  ω   -116.00 -84.00   0.50    0.30    --  -76.15 -15.00 -30.00   64
  4  ω    -98.00 -72.00   0.50    0.30    --  -76.15 -15.00 -90.00   52
  5  ω   -106.00 -53.00   0.50    0.30    --  -63.03 -15.00-120.00  106
  6  ω   -100.00 -70.00   0.50    0.30    --  -71.69 -15.00-120.00   60
  7  ω   -121.00 -91.00   0.50    0.30    --  -81.50 -15.00  30.00   60
  8  ω   -125.00 -73.00   0.50    0.30    --  -81.50 -15.00  90.00  104
  9  ω    -74.00 -41.00   0.50    0.30    --  -81.50 125.00-120.00   66
 10  ω   -100.00 -50.00   0.50    0.30    --  -81.50 125.00-180.00  100
 11  ω    -95.00 -41.00   0.50    0.30    --  -81.50 125.00 -60.00  108
 12  ω    -54.00 -25.00   0.50    0.30    --  -63.03 125.00  60.00   58
 13  ω    -88.00 -49.00   0.50    0.30    --  -81.50 125.00 120.00   78
 14  ω     66.00 118.00   0.50    0.30    --   76.61  15.00 -90.00  104
 15  ω     37.00  83.00   0.50    0.30    --   76.61-125.00-120.00   92
 16  ω     45.00  87.00   0.50    0.30    --   76.61-125.00-180.00   84
 17  ω     42.00  75.00   0.50    0.30    --   76.61-125.00 -60.00   66
 18  ω     26.00  66.00   0.50    0.30    --   62.57-125.00  30.00   80
 19  ω     38.00  64.00   0.50    0.30    --   76.61-125.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0794661000
_diffrn_orient_matrix_UB_12      -0.2173721000
_diffrn_orient_matrix_UB_13      0.0196095000
_diffrn_orient_matrix_UB_21      -0.0743533000
_diffrn_orient_matrix_UB_22      -0.0620946000
_diffrn_orient_matrix_UB_23      0.0225219000
_diffrn_orient_matrix_UB_31      -0.0807182000
_diffrn_orient_matrix_UB_32      -0.1566136000
_diffrn_orient_matrix_UB_33      -0.0361224000
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            15118
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.759
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.793
_diffrn_reflns_theta_min         2.688
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.98116
_exptl_absorpt_correction_T_min  0.98116
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.051
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 1544 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0615
_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)+(0.1219P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.431
_reflns_Friedel_fraction_full    0.571
_reflns_Friedel_fraction_max     0.511
_reflns_number_gt                5635
_reflns_number_total             7349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01804d2.cif
_cod_data_source_block           20230705-yhr-rrrp_s_4
_cod_depositor_comments
'Adding full bibliography for 1571654--1571655.cif.'
_cod_original_cell_volume        2332.40(13)
_cod_database_code               1571655
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNSO
_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.
;
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00T(H00T), C012(H012)
2.b Secondary CH2 refined with riding coordinates:
 C011(H01T,H01U), C01G(H2,HB), C01L(H01I,H01J), C01M(H01K,H01L)
2.c Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00E(H00E), C00F(H00F), C00I(H00I), C00L(H00L), C00M(H00M),
 C00P(H00P), C00S(H00S), C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C01A(H01A),
 C01C(H01C), C01D(H01Z), C01E(H01), C01F(H1), C01J(H4), C01P(H01P)
2.d Idealised Me refined as rotating group:
 C019(H01V,H01W,H01X), C01B(H01Y,H,HA), C01H(H3,HC,HD), C01I(H01B,H01D,H01E),
 C01K(H01F,H01G,H01H), C01N(H01M,H01N,H01O), C01O(H5,HE,HF), C01Q(H01Q,H01R,
 H01S)
2.e Idealised tetrahedral OH refined as rotating group:
 O006(H006), O008(H008)
;
_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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.632
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
S001 S 0.24504(9) 0.7468(2) 0.08693(3) 0.0218(3) Uani 1 1 d . . . . .
S002 S 0.75703(10) 0.5212(2) 0.41298(3) 0.0234(3) Uani 1 1 d . . . . .
O003 O 0.9082(3) 0.3774(6) 0.32998(9) 0.0228(7) Uani 1 1 d . . . . .
O004 O 0.0893(3) 0.6045(6) 0.17020(10) 0.0228(7) Uani 1 1 d . . . . .
O005 O 0.7085(3) 0.3965(6) 0.43636(10) 0.0286(8) Uani 1 1 d . . . . .
O006 O 0.4455(3) 0.2040(7) 0.15538(10) 0.0278(8) Uani 1 1 d . . . . .
H006 H 0.391722 0.134321 0.135608 0.042 Uiso 1 1 calc R U . . .
O007 O 0.8250(3) 0.0689(7) 0.34804(11) 0.0339(9) Uani 1 1 d . . . . .
O008 O 0.5514(3) 0.9652(7) 0.34343(11) 0.0312(8) Uani 1 1 d . . . . .
H008 H 0.607712 0.887544 0.360938 0.047 Uiso 1 1 calc R U . . .
O009 O 0.2960(3) 0.6165(6) 0.06481(10) 0.0277(8) Uani 1 1 d . . . . .
O00A O 0.7444(3) 0.7764(7) 0.40851(10) 0.0287(8) Uani 1 1 d . . . . .
O00B O 0.1737(3) 0.3074(7) 0.15010(11) 0.0321(9) Uani 1 1 d . . . . .
O00C O 0.2565(3) 1.0023(6) 0.08966(10) 0.0256(8) Uani 1 1 d . . . . .
N00D N 0.3069(3) 0.6456(7) 0.13321(12) 0.0240(9) Uani 1 1 d . . . . .
H00D H 0.370581 0.556792 0.141229 0.029 Uiso 1 1 calc R U . . .
N00E N 0.6932(4) 0.4089(8) 0.36763(12) 0.0293(10) Uani 1 1 d . . . . .
H00E H 0.631848 0.314906 0.361176 0.035 Uiso 1 1 calc R U . . .
C00F C 0.9830(4) 0.6432(9) 0.43192(14) 0.0232(10) Uani 1 1 d . . . . .
H00F H 0.950856 0.783109 0.416261 0.028 Uiso 1 1 calc R U . . .
C00G C 0.4218(4) 0.8756(9) 0.37520(15) 0.0254(10) Uani 1 1 d . . . . .
C00H C 0.5570(4) 0.1034(10) 0.16251(14) 0.0255(10) Uani 1 1 d . . . . .
H00H H 0.559860 -0.064967 0.171999 0.031 Uiso 1 1 calc R U . . .
C00I C 1.0766(4) 0.2277(9) 0.47637(14) 0.0260(11) Uani 1 1 d . . . . .
H00I H 1.108476 0.084978 0.491145 0.031 Uiso 1 1 calc R U . . .
C00J C 0.7357(4) 0.4608(10) 0.33702(13) 0.0242(10) Uani 1 1 d . . . . .
H00J H 0.768331 0.626259 0.340472 0.029 Uiso 1 1 calc R U . . .
C00K C 0.8279(4) 0.2760(9) 0.33960(13) 0.0227(10) Uani 1 1 d . . . . .
C00L C -0.0722(4) 0.4458(9) 0.02471(14) 0.0250(10) Uani 1 1 d . . . . .
H00L H -0.103066 0.301522 0.010313 0.030 Uiso 1 1 calc R U . . .
C00M C 0.0181(4) 0.8627(9) 0.06797(13) 0.0218(10) Uani 1 1 d . . . . .
H00M H 0.049441 1.003910 0.083334 0.026 Uiso 1 1 calc R U . . .
C00N C 0.9103(4) 0.4660(9) 0.43452(13) 0.0207(9) Uani 1 1 d . . . . .
C00O C -0.1492(4) 0.6219(9) 0.02539(14) 0.0240(10) Uani 1 1 d . . . . .
C00P C 0.9549(4) 0.2559(9) 0.45570(13) 0.0250(10) Uani 1 1 d . . . . .
H00P H 0.903647 0.133332 0.456130 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.1684(4) 0.5108(9) 0.15910(14) 0.0235(10) Uani 1 1 d . . . . .
C00R C 0.5771(4) 0.1014(9) 0.12461(14) 0.0236(10) Uani 1 1 d . . . . .
C00S C 0.0488(4) 0.4777(9) 0.04468(13) 0.0220(10) Uani 1 1 d . . . . .
H00S H 0.100529 0.356537 0.044079 0.026 Uiso 1 1 calc R U . . .
C00T C 0.2580(4) 0.7004(9) 0.16165(13) 0.0228(10) Uani 1 1 d . . . . .
H00T H 0.219001 0.860367 0.155004 0.027 Uiso 1 1 calc R U . . .
C00U C 1.1517(4) 0.4062(9) 0.47557(14) 0.0233(10) Uani 1 1 d . . . . .
C00V C 0.5408(4) 0.2915(9) 0.09737(15) 0.0260(10) Uani 1 1 d . . . . .
H00V H 0.500465 0.422627 0.101916 0.031 Uiso 1 1 calc R U . . .
C00W C 0.4570(4) 1.0715(10) 0.40085(16) 0.0288(11) Uani 1 1 d . . . . .
H00W H 0.496806 1.199198 0.395153 0.035 Uiso 1 1 calc R U . . .
C00X C 0.0931(4) 0.6895(9) 0.06553(13) 0.0212(10) Uani 1 1 d . . . . .
C00Y C 1.0025(4) 0.2338(9) 0.32726(14) 0.0239(10) Uani 1 1 d . . . . .
C00Z C 0.5633(4) 0.2899(10) 0.06357(14) 0.0292(11) Uani 1 1 d . . . . .
H00Z H 0.538151 0.420185 0.045068 0.035 Uiso 1 1 calc R U . . .
C010 C 1.1044(4) 0.6114(9) 0.45282(14) 0.0243(10) Uani 1 1 d . . . . .
H010 H 1.155504 0.731626 0.451502 0.029 Uiso 1 1 calc R U . . .
C011 C 0.6513(4) 0.2462(11) 0.19658(14) 0.0308(11) Uani 1 1 d . . . . .
H01T H 0.729249 0.176811 0.202746 0.037 Uiso 1 1 calc R U . . .
H01U H 0.650435 0.412196 0.187169 0.037 Uiso 1 1 calc R U . . .
C012 C 0.4430(4) 0.8591(10) 0.33787(15) 0.0302(11) Uani 1 1 d . . . . .
H012 H 0.446043 0.686081 0.331672 0.036 Uiso 1 1 calc R U . . .
C013 C 0.3765(4) 0.9018(10) 0.44315(15) 0.0320(12) Uani 1 1 d . . . . .
H013 H 0.361355 0.911215 0.466295 0.038 Uiso 1 1 calc R U . . .
C014 C 0.6222(4) 0.1001(10) 0.05655(15) 0.0291(11) Uani 1 1 d . . . . .
H014 H 0.636810 0.099208 0.033238 0.035 Uiso 1 1 calc R U . . .
C015 C 0.3398(5) 0.7036(10) 0.41770(16) 0.0338(12) Uani 1 1 d . . . . .
H015 H 0.299705 0.576865 0.423511 0.041 Uiso 1 1 calc R U . . .
C016 C 0.4353(4) 1.0847(10) 0.43457(15) 0.0317(12) Uani 1 1 d . . . . .
H016 H 0.460787 1.220050 0.451931 0.038 Uiso 1 1 calc R U . . .
C017 C 0.3616(4) 0.6911(9) 0.38398(15) 0.0288(11) Uani 1 1 d . . . . .
H017 H 0.335532 0.556051 0.366551 0.035 Uiso 1 1 calc R U . . .
C018 C -0.0015(4) 0.4511(9) 0.17373(15) 0.0260(10) Uani 1 1 d . . . . .
C019 C 1.2843(4) 0.3831(11) 0.50093(15) 0.0318(12) Uani 1 1 d . . . . .
H01V H 1.311316 0.502178 0.522765 0.048 Uiso 1 1 calc R U . . .
H01W H 1.323923 0.409553 0.483549 0.048 Uiso 1 1 calc R U . . .
H01X H 1.302989 0.222722 0.512763 0.048 Uiso 1 1 calc R U . . .
C01A C 0.3290(4) 0.7540(12) 0.23855(15) 0.0356(13) Uani 1 1 d . . . . .
H01A H 0.278537 0.643035 0.242647 0.043 Uiso 1 1 calc R U . . .
C01B C 1.0680(5) 0.4209(11) 0.31510(18) 0.0356(12) Uani 1 1 d . . . . .
H01Y H 1.014183 0.493016 0.289129 0.053 Uiso 1 1 calc R U . . .
H H 1.133707 0.345433 0.312229 0.053 Uiso 1 1 calc R U . . .
HA H 1.098192 0.544901 0.336085 0.053 Uiso 1 1 calc R U . . .
C01C C -0.1028(4) 0.8291(9) 0.04790(14) 0.0240(10) Uani 1 1 d . . . . .
H01C H -0.154199 0.947851 0.049510 0.029 Uiso 1 1 calc R U . . .
C01D C 0.6595(5) -0.0878(10) 0.08378(16) 0.0323(12) Uani 1 1 d . . . . .
H01Z H 0.701032 -0.217207 0.079383 0.039 Uiso 1 1 calc R U . . .
C01E C 0.6512(4) 0.4451(11) 0.25903(15) 0.0326(12) Uani 1 1 d . . . . .
H01 H 0.678098 0.590635 0.252717 0.039 Uiso 1 1 calc R U . . .
C01F C 0.6365(4) -0.0886(9) 0.11774(15) 0.0261(10) Uani 1 1 d . . . . .
H1 H 0.661576 -0.219317 0.136155 0.031 Uiso 1 1 calc R U . . .
C01G C 0.6270(4) 0.4328(12) 0.29532(14) 0.0334(12) Uani 1 1 d . . . . .
H2 H 0.589403 0.277328 0.294956 0.040 Uiso 1 1 calc R U . . .
HB H 0.569676 0.559444 0.292826 0.040 Uiso 1 1 calc R U . . .
C01H C 0.9494(5) 0.0460(11) 0.29428(16) 0.0331(12) Uani 1 1 d . . . . .
H3 H 0.904462 -0.068644 0.302047 0.050 Uiso 1 1 calc R U . . .
HC H 1.012406 -0.037673 0.290869 0.050 Uiso 1 1 calc R U . . .
HD H 0.897012 0.123157 0.268614 0.050 Uiso 1 1 calc R U . . .
C01I C -0.0659(5) 0.6305(10) 0.18810(19) 0.0367(13) Uani 1 1 d . . . . .
H01B H -0.126686 0.547843 0.192956 0.055 Uiso 1 1 calc R U . . .
H01D H -0.102553 0.753182 0.167197 0.055 Uiso 1 1 calc R U . . .
H01E H -0.009661 0.705792 0.213379 0.055 Uiso 1 1 calc R U . . .
C01J C 0.6354(4) 0.2505(11) 0.23478(14) 0.0316(12) Uani 1 1 d . . . . .
H4 H 0.612385 0.105787 0.242754 0.038 Uiso 1 1 calc R U . . .
C01K C -0.2808(4) 0.5926(11) 0.00069(15) 0.0296(11) Uani 1 1 d . . . . .
H01F H -0.308013 0.694447 -0.023517 0.044 Uiso 1 1 calc R U . . .
H01G H -0.320655 0.639072 0.017230 0.044 Uiso 1 1 calc R U . . .
H01H H -0.298800 0.425479 -0.007648 0.044 Uiso 1 1 calc R U . . .
C01L C 0.3456(4) 0.9744(12) 0.30066(15) 0.0350(13) Uani 1 1 d . . . . .
H01I H 0.269145 0.902320 0.295756 0.042 Uiso 1 1 calc R U . . .
H01J H 0.341977 1.147036 0.305817 0.042 Uiso 1 1 calc R U . . .
C01M C 0.3618(4) 0.7068(11) 0.20470(14) 0.0319(12) Uani 1 1 d . . . . .
H01K H 0.403489 0.551773 0.209857 0.038 Uiso 1 1 calc R U . . .
H01L H 0.417771 0.831855 0.205246 0.038 Uiso 1 1 calc R U . . .
C01N C 0.0571(5) 0.2639(10) 0.20603(16) 0.0338(12) Uani 1 1 d . . . . .
H01M H 0.116732 0.339635 0.230608 0.051 Uiso 1 1 calc R U . . .
H01N H 0.094775 0.144690 0.196058 0.051 Uiso 1 1 calc R U . . .
H01O H -0.001934 0.185886 0.212423 0.051 Uiso 1 1 calc R U . . .
C01O C 1.0815(5) 0.1269(11) 0.36843(16) 0.0371(13) Uani 1 1 d . . . . .
H5 H 1.096429 0.246112 0.389728 0.056 Uiso 1 1 calc R U . . .
HE H 1.156319 0.078225 0.368793 0.056 Uiso 1 1 calc R U . . .
HF H 1.042920 -0.012644 0.373343 0.056 Uiso 1 1 calc R U . . .
C01P C 0.3661(4) 0.9419(12) 0.26335(16) 0.0347(13) Uani 1 1 d . . . . .
H01P H 0.408126 1.063180 0.257156 0.042 Uiso 1 1 calc R U . . .
C01Q C -0.0827(5) 0.3467(12) 0.13256(16) 0.0402(14) Uani 1 1 d . . . . .
H01Q H -0.154503 0.287133 0.133313 0.060 Uiso 1 1 calc R U . . .
H01R H -0.042847 0.214967 0.126130 0.060 Uiso 1 1 calc R U . . .
H01S H -0.103294 0.470727 0.111662 0.060 Uiso 1 1 calc R U . . .
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'
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
O009 S001 N00D 106.3(2) . . ?
O009 S001 C00X 109.4(2) . . ?
O00C S001 O009 119.2(2) . . ?
O00C S001 N00D 106.7(2) . . ?
O00C S001 C00X 105.7(2) . . ?
N00D S001 C00X 109.3(2) . . ?
O005 S002 O00A 119.7(2) . . ?
O005 S002 N00E 105.7(2) . . ?
O005 S002 C00N 108.8(2) . . ?
O00A S002 N00E 106.8(2) . . ?
O00A S002 C00N 105.6(2) . . ?
N00E S002 C00N 110.0(2) . . ?
C00K O003 C00Y 121.1(4) . . ?
C00Q O004 C018 120.6(4) . . ?
C00T N00D S001 120.7(3) . . ?
C00J N00E S002 121.3(3) . . ?
C00N C00F C010 118.4(5) . . ?
C00W C00G C012 122.1(5) . . ?
C00W C00G C017 118.2(4) . . ?
C017 C00G C012 119.7(5) . . ?
O006 C00H C00R 112.7(4) . . ?
O006 C00H C011 107.3(4) . . ?
C00R C00H C011 111.5(4) . . ?
C00U C00I C00P 120.7(5) . . ?
N00E C00J C00K 110.2(4) . . ?
N00E C00J C01G 105.5(4) . . ?
C00K C00J C01G 108.3(4) . . ?
O003 C00K C00J 110.1(4) . . ?
O007 C00K O003 126.0(5) . . ?
O007 C00K C00J 123.9(4) . . ?
C00S C00L C00O 121.2(5) . . ?
C00X C00M C01C 119.8(5) . . ?
C00F C00N S002 118.4(4) . . ?
C00F C00N C00P 121.8(4) . . ?
C00P C00N S002 119.6(4) . . ?
C00L C00O C01K 120.5(5) . . ?
C01C C00O C00L 118.9(4) . . ?
C01C C00O C01K 120.6(4) . . ?
C00N C00P C00I 118.7(5) . . ?
O004 C00Q C00T 110.1(4) . . ?
O00B C00Q O004 126.6(5) . . ?
O00B C00Q C00T 123.3(4) . . ?
C00V C00R C00H 120.9(4) . . ?
C01F C00R C00H 119.6(5) . . ?
C01F C00R C00V 119.4(4) . . ?
C00X C00S C00L 119.0(4) . . ?
N00D C00T C00Q 110.4(4) . . ?
N00D C00T C01M 107.2(4) . . ?
C00Q C00T C01M 110.7(4) . . ?
C00I C00U C010 119.3(4) . . ?
C00I C00U C019 120.4(5) . . ?
C010 C00U C019 120.2(5) . . ?
C00Z C00V C00R 120.1(5) . . ?
C016 C00W C00G 121.2(5) . . ?
C00M C00X S001 119.3(4) . . ?
C00S C00X S001 119.9(3) . . ?
C00S C00X C00M 120.7(4) . . ?
O003 C00Y C01B 101.9(4) . . ?
O003 C00Y C01H 110.0(4) . . ?
O003 C00Y C01O 110.2(4) . . ?
C01H C00Y C01B 110.6(4) . . ?
C01H C00Y C01O 112.6(5) . . ?
C01O C00Y C01B 110.9(4) . . ?
C014 C00Z C00V 120.6(5) . . ?
C00U C010 C00F 120.9(5) . . ?
C01J C011 C00H 113.2(4) . . ?
O008 C012 C00G 113.0(4) . . ?
O008 C012 C01L 107.5(4) . . ?
C00G C012 C01L 112.8(4) . . ?
C016 C013 C015 119.6(5) . . ?
C01D C014 C00Z 119.4(5) . . ?
C017 C015 C013 120.0(5) . . ?
C00W C016 C013 120.2(5) . . ?
C015 C017 C00G 120.7(5) . . ?
O004 C018 C01I 101.6(4) . . ?
O004 C018 C01N 109.7(4) . . ?
O004 C018 C01Q 110.3(4) . . ?
C01N C018 C01I 109.9(4) . . ?
C01N C018 C01Q 113.3(5) . . ?
C01Q C018 C01I 111.4(5) . . ?
C01P C01A C01M 124.2(5) . . ?
C00M C01C C00O 120.3(4) . . ?
C014 C01D C01F 120.4(5) . . ?
C01J C01E C01G 121.0(6) . . ?
C00R C01F C01D 120.1(5) . . ?
C01E C01G C00J 115.6(4) . . ?
C01E C01J C011 125.4(5) . . ?
C01P C01L C012 111.4(4) . . ?
C01A C01M C00T 115.3(4) . . ?
C01A C01P C01L 124.2(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
S001 O009 1.438(3) . ?
S001 O00C 1.437(4) . ?
S001 N00D 1.624(4) . ?
S001 C00X 1.758(5) . ?
S002 O005 1.437(3) . ?
S002 O00A 1.439(4) . ?
S002 N00E 1.620(4) . ?
S002 C00N 1.770(5) . ?
O003 C00K 1.341(5) . ?
O003 C00Y 1.479(5) . ?
O004 C00Q 1.343(5) . ?
O004 C018 1.487(5) . ?
O006 C00H 1.433(6) . ?
O007 C00K 1.205(6) . ?
O008 C012 1.426(6) . ?
O00B C00Q 1.196(6) . ?
N00D C00T 1.461(6) . ?
N00E C00J 1.471(6) . ?
C00F C00N 1.386(6) . ?
C00F C010 1.394(7) . ?
C00G C00W 1.384(7) . ?
C00G C012 1.509(6) . ?
C00G C017 1.403(7) . ?
C00H C00R 1.518(6) . ?
C00H C011 1.520(7) . ?
C00I C00P 1.394(7) . ?
C00I C00U 1.389(7) . ?
C00J C00K 1.532(7) . ?
C00J C01G 1.548(6) . ?
C00L C00O 1.395(7) . ?
C00L C00S 1.388(7) . ?
C00M C00X 1.388(6) . ?
C00M C01C 1.389(6) . ?
C00N C00P 1.386(7) . ?
C00O C01C 1.395(7) . ?
C00O C01K 1.514(6) . ?
C00Q C00T 1.527(7) . ?
C00R C00V 1.391(7) . ?
C00R C01F 1.389(7) . ?
C00S C00X 1.388(6) . ?
C00T C01M 1.545(6) . ?
C00U C010 1.391(7) . ?
C00U C019 1.525(6) . ?
C00V C00Z 1.388(6) . ?
C00W C016 1.381(7) . ?
C00Y C01B 1.520(7) . ?
C00Y C01H 1.517(7) . ?
C00Y C01O 1.518(7) . ?
C00Z C014 1.387(7) . ?
C011 C01J 1.500(6) . ?
C012 C01L 1.521(7) . ?
C013 C015 1.391(8) . ?
C013 C016 1.381(8) . ?
C014 C01D 1.382(8) . ?
C015 C017 1.381(7) . ?
C018 C01I 1.526(7) . ?
C018 C01N 1.508(7) . ?
C018 C01Q 1.519(7) . ?
C01A C01M 1.495(7) . ?
C01A C01P 1.333(8) . ?
C01D C01F 1.397(7) . ?
C01E C01G 1.492(7) . ?
C01E C01J 1.364(8) . ?
C01L C01P 1.511(7) . ?
