#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:15:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562387.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_1562387
loop_
_publ_author_name
'Wang, Yuzhuo'
'Wang, Lei'
'Chen, Mingjie'
'Tu, Youshao'
'Liu, Yu'
'Zhang, Junliang'
_publ_section_title
;
 Palladium/Xu-Phos-Catalyzed Asymmetric Carboamination towards
 Isoxazolidines and Pyrrolidines
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01337H
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C42 H68 N O3 P S'
_chemical_formula_sum            'C42 H68 N O3 P S'
_chemical_formula_weight         698.00
_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     dual
_audit_creation_date             2020-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-03 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.71390(10)
_cell_length_b                   14.69290(10)
_cell_length_c                   20.80280(10)
_cell_measurement_reflns_used    51263
_cell_measurement_temperature    100.3(7)
_cell_measurement_theta_max      74.1920
_cell_measurement_theta_min      3.6840
_cell_volume                     4191.70(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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      100.3(7)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -61.00   1.00    1.00    --    0.00 -38.00  90.00   25
  2  ω    -16.00  21.00   1.00    1.00    --    0.00  57.00 -30.00   37
  3  ω    -30.00   3.00   1.00    1.00    --    0.00  77.00-180.00   33
  4  ω    -69.00 -22.00   1.00    1.00    --    0.00 -77.00 120.00   47
  5  ω     46.00  84.00   1.00    1.00    --    0.00  57.00 -30.00   38
  6  ω    -87.00 -25.00   1.00    1.00    --    0.00 -77.00  90.00   62
  7  ω     43.00  69.00   1.00    1.00    --    0.00  77.00  90.00   26
  8  ω     35.00  61.00   1.00    1.00    --    0.00  77.00-180.00   26
  9  ω    -88.00  15.00   1.00    1.00    --    0.00 -38.00   0.00  103
 10  ω    -51.00 -23.00   1.00    1.00    --    0.00 -38.00  90.00   28
 11  ω    -14.00  19.00   1.00    1.00    --    0.00 -38.00  90.00   33
 12  ω    -29.00  36.00   1.00    1.00    --    0.00  77.00  90.00   65
 13  ω     -5.00  30.00   1.00    1.00    --    0.00 -77.00  90.00   35
 14  ω    -80.00  19.00   1.00    1.00    --    0.00 -38.00 -60.00   99
 15  ω      5.00  30.00   1.00    1.00    --    0.00 -77.00 120.00   25
 16  ω    -87.00  17.00   1.00    1.00    --    0.00 -38.00-120.00  104
 17  ω     63.00 107.00   1.00    1.00    --   95.80  82.00-140.19   44
 18  ω     70.00 111.00   1.00    1.00    --   95.80  63.00 161.63   41
 19  ω     70.00 103.00   1.00    1.00    --   95.80  63.00 150.80   33
 20  ω    116.00 142.00   1.00    1.00    --   95.80  80.00 -21.36   26
 21  ω     65.00  93.00   1.00    1.00    --   95.80  78.00 -45.45   28
 22  ω     64.00  90.00   1.00    1.00    --   95.80  80.00 -21.36   26
 23  ω     67.00 174.00   1.00    1.00    --   95.80  72.00  -3.72  107
 24  ω     42.00 128.00   1.00    1.00    --   95.80 -82.00  30.00   86
 25  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-150.00   25
 26  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 27  ω    118.00 185.00   1.00    1.00    --   95.80  82.00  30.00   67
 28  ω     65.00  91.00   1.00    1.00    --   95.80  82.00-180.00   26
 29  ω    104.00 185.00   1.00    1.00    --   95.80  82.00-180.00   81
 30  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -90.00   25
 31  ω     63.00  89.00   1.00    1.00    --   95.80  81.00 -70.07   26
 32  ω     95.00 171.00   1.00    1.00    --   95.80  78.00 165.81   76
 33  ω     65.00  90.00   1.00    1.00    --   95.80  78.00 165.81   25
 34  ω    160.00 185.00   1.00    1.00    --   95.80  78.00 -30.66   25
 35  ω     67.00 175.00   1.00    1.00    --   95.80  72.00 108.32  108
 36  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 150.00   25
 37  ω     65.00  90.00   1.00    1.00    --   95.80  76.00  77.58   25
 38  ω     65.00  90.00   1.00    1.00    --   95.80  78.00 -30.66   25
 39  ω     64.00  90.00   1.00    1.00    --   95.80  79.00 141.91   26
 40  ω     53.00 128.00   1.00    1.00    --   95.80 -82.00-120.00   75
 41  ω     75.00 183.00   1.00    1.00    --   95.80  45.00-120.00  108
 42  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -60.00   25
 43  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-180.00   26
 44  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 45  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-120.00   25
 46  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 47  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 120.00   25
 48  ω    110.00 184.00   1.00    1.00    --   95.80  82.00 120.00   74
 49  ω     71.00  97.00   1.00    1.00    --   95.80  61.00-150.00   26
 50  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -30.00   26
 51  ω     72.00 104.00   1.00    1.00    --   95.80  61.00  30.00   32
 52  ω     71.00 185.00   1.00    1.00    --   95.80  61.00  90.00  114
 53  ω     65.00 111.00   1.00    1.00    --   95.80  77.00 -90.00   46
 54  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-150.00   25
 55  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 56  ω     65.00 126.00   1.00    1.00    --   95.80  77.00-120.00   61
 57  ω     63.00 147.00   1.00    1.00    --   95.80  82.00-113.01   84
 58  ω     89.00 127.00   1.00    1.00    --   95.80 -82.00  90.00   38
 59  ω     45.00  78.00   1.00    1.00    --   95.80 -82.00  90.00   33
 60  ω    104.00 176.00   1.00    1.00    --   95.80  76.00  17.31   72
 61  ω     74.00 103.00   1.00    1.00    --   95.80  49.00 -36.63   29
 62  ω    129.00 177.00   1.00    1.00    --   95.80  77.00  60.00   48
 63  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  60.00   25
 64  ω     65.00  90.00   1.00    1.00    --   95.80  76.00  17.31   25
 65  ω     75.00 121.00   1.00    1.00    --   95.80  45.00   0.00   46
 66  ω     65.00  90.00   1.00    1.00    --   95.80  77.00   0.00   25
 67  ω    111.00 184.00   1.00    1.00    --   95.80  82.00 -90.00   73
 68  ω    144.00 170.00   1.00    1.00    --   95.80  82.00-140.19   26
 69  ω     14.00 127.00   1.00    1.00    --   95.80 -82.00-180.00  113
 70  ω     45.00 104.00   1.00    1.00    --   95.80 -82.00 -30.00   59
 71  ω     67.00  92.00   1.00    1.00    --   95.80  71.00 119.26   25
 72  ω    115.00 172.00   1.00    1.00    --   95.80  81.00 -70.07   57
 73  ω    143.00 178.00   1.00    1.00    --   95.80  58.00  75.30   35
 74  ω     71.00 105.00   1.00    1.00    --   95.80  58.00  75.30   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0861593000
_diffrn_orient_matrix_UB_12      -0.0275085000
_diffrn_orient_matrix_UB_13      -0.0433518000
_diffrn_orient_matrix_UB_21      0.0661966000
_diffrn_orient_matrix_UB_22      0.0075007000
_diffrn_orient_matrix_UB_23      -0.0595440000
_diffrn_orient_matrix_UB_31      0.0284694000
_diffrn_orient_matrix_UB_32      -0.1009647000
_diffrn_orient_matrix_UB_33      0.0073657000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1439
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            102904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.070
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         3.683
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
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    1.106
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 3153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0330
_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)+(0.0424P)²+0.7029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7304
_reflns_number_total             7476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01337h2.cif
_cod_data_source_block           exp_1513
_cod_database_code               1562387
_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.
;
_shelx_estimated_absorpt_t_max   0.761
_shelx_estimated_absorpt_t_min   0.679
_reflns_odcompleteness_completeness 99.98
_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:
 C7(H7), C41(H41), C37(H37), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C14(H14A,H14B),
 C17(H17A,H17B), C11(H11A,H11B), C16(H16A,H16B), C10(H10A,H10B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C3(H3), C5(H5), C23(H23), C22(H22)
2.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C36(H36A,H36B,H36C), C34(H34A,
 H34B,H34C), C38(H38A,H38B,H38C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C),
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
;
_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 2.661
_oxdiff_exptl_absorpt_empirical_full_min 0.391
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
P1 P 0.62737(4) 0.62789(4) 0.79090(2) 0.01092(12) Uani 1 1 d . . . . .
S1 S 0.28368(3) 0.63689(4) 0.74913(2) 0.01431(12) Uani 1 1 d . . . . .
O3 O 0.73583(10) 0.79659(11) 0.83500(7) 0.0150(3) Uani 1 1 d . . . . .
O2 O 0.57719(11) 0.64808(12) 0.44858(7) 0.0209(4) Uani 1 1 d . . . . .
O1 O 0.21339(11) 0.59186(12) 0.70457(8) 0.0223(4) Uani 1 1 d . . . . .
N1 N 0.34634(12) 0.71675(12) 0.71067(8) 0.0116(4) Uani 1 1 d . . . . .
C42 C 0.29754(16) 0.76913(17) 0.66050(10) 0.0181(5) Uani 1 1 d . . . . .
H42A H 0.241539 0.736176 0.645500 0.027 Uiso 1 1 calc GR . . . .
H42B H 0.341746 0.778905 0.625395 0.027 Uiso 1 1 calc GR . . . .
H42C H 0.277218 0.826777 0.677608 0.027 Uiso 1 1 calc GR . . . .
C19 C 0.51209(14) 0.77199(15) 0.74218(9) 0.0104(4) Uani 1 1 d . . . . .
C21 C 0.65622(15) 0.82120(16) 0.79896(10) 0.0122(4) Uani 1 1 d . . . . .
C2 C 0.57516(16) 0.74094(17) 0.54366(10) 0.0170(5) Uani 1 1 d . . . . .
C24 C 0.48657(15) 0.86284(16) 0.73394(9) 0.0138(4) Uani 1 1 d . . . . .
H24 H 0.427877 0.877343 0.714026 0.017 Uiso 1 1 calc R . . . .
C20 C 0.59782(15) 0.74874(15) 0.77650(9) 0.0109(4) Uani 1 1 d . . . . .
C7 C 0.64518(15) 0.62047(16) 0.87997(9) 0.0136(4) Uani 1 1 d . . . . .
H7 H 0.712463 0.637472 0.890341 0.016 Uiso 1 1 calc R . . . .
C3 C 0.54147(15) 0.75247(16) 0.60647(10) 0.0156(5) Uani 1 1 d . . . . .
H3 H 0.553216 0.807394 0.627294 0.019 Uiso 1 1 calc R . . . .
C1 C 0.55377(16) 0.65708(17) 0.51383(10) 0.0164(5) Uani 1 1 d . . . . .
C41 C 0.45328(14) 0.69889(15) 0.70777(9) 0.0099(4) Uani 1 1 d . . . . .
H41 H 0.464651 0.641852 0.731009 0.012 Uiso 1 1 calc R . . . .
C12 C 0.62774(18) 0.52149(16) 0.90077(10) 0.0188(5) Uani 1 1 d . . . . .
H12A H 0.562522 0.503266 0.888131 0.023 Uiso 1 1 calc R . . . .
H12B H 0.673732 0.482233 0.878718 0.023 Uiso 1 1 calc R . . . .
C5 C 0.47961(16) 0.60087(16) 0.60975(10) 0.0141(4) Uani 1 1 d . . . . .
H5 H 0.448748 0.554443 0.632318 0.017 Uiso 1 1 calc R . . . .
C4 C 0.49078(15) 0.68429(16) 0.63899(10) 0.0126(4) Uani 1 1 d . . . . .
C37 C 0.81626(17) 0.85991(18) 0.84122(12) 0.0230(5) Uani 1 1 d . . . . .
H37 H 0.792253 0.918361 0.857488 0.028 Uiso 1 1 calc R . . . .
C8 C 0.57494(16) 0.68314(17) 0.91710(10) 0.0170(5) Uani 1 1 d . . . . .
H8A H 0.587336 0.745989 0.905396 0.020 Uiso 1 1 calc R . . . .
H8B H 0.508230 0.668734 0.905414 0.020 Uiso 1 1 calc R . . . .
C25 C 0.50718(17) 0.48318(17) 0.52427(10) 0.0183(5) Uani 1 1 d . . . . .
C23 C 0.54698(15) 0.93168(16) 0.75483(11) 0.0163(4) Uani 1 1 d . . . . .
H23 H 0.529905 0.992048 0.747484 0.020 Uiso 1 1 calc R . . . .
C13 C 0.75374(15) 0.61968(16) 0.75879(10) 0.0144(4) Uani 1 1 d . . . . .
H13 H 0.790545 0.672805 0.773713 0.017 Uiso 1 1 calc R . . . .
C22 C 0.63329(15) 0.91144(16) 0.78682(10) 0.0148(4) Uani 1 1 d . . . . .
H22 H 0.675035 0.957765 0.799886 0.018 Uiso 1 1 calc R . . . .
C26 C 0.56219(19) 0.42421(18) 0.57395(11) 0.0232(5) Uani 1 1 d . . . . .
H26A H 0.628372 0.444941 0.577382 0.035 Uiso 1 1 calc GR . . . .
H26B H 0.561577 0.361803 0.560296 0.035 Uiso 1 1 calc GR . . . .
H26C H 0.530800 0.429253 0.615048 0.035 Uiso 1 1 calc GR . . . .
C6 C 0.51315(16) 0.58312(16) 0.54694(10) 0.0151(5) Uani 1 1 d . . . . .
C33 C 0.64180(18) 0.81346(18) 0.51343(11) 0.0226(5) Uani 1 1 d . . . . .
C28 C 0.55454(19) 0.46105(19) 0.45898(11) 0.0253(6) Uani 1 1 d . . . . .
H28A H 0.620012 0.484141 0.458273 0.038 Uiso 1 1 calc GR . . . .
H28B H 0.517468 0.488913 0.425140 0.038 Uiso 1 1 calc GR . . . .
H28C H 0.555645 0.396303 0.452836 0.038 Uiso 1 1 calc GR . . . .
C27 C 0.40012(18) 0.45267(19) 0.52185(12) 0.0248(6) Uani 1 1 d . . . . .
H27A H 0.396875 0.390012 0.508951 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.365245 0.489498 0.491437 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.371311 0.459443 0.563634 0.037 Uiso 1 1 calc GR . . . .
C35 C 0.74211(17) 0.7694(2) 0.50205(12) 0.0267(6) Uani 1 1 d . . . . .
H35A H 0.769473 0.750940 0.542480 0.040 Uiso 1 1 calc GR . . . .
H35B H 0.784709 0.812545 0.481777 0.040 Uiso 1 1 calc GR . . . .
H35C H 0.734729 0.717101 0.474781 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.58803(19) 0.67149(19) 0.98970(11) 0.0243(6) Uani 1 1 d . . . . .
H9A H 0.653341 0.690279 1.001720 0.029 Uiso 1 1 calc R . . . .
H9B H 0.542071 0.710431 1.012054 0.029 Uiso 1 1 calc R . . . .
C18 C 0.80630(17) 0.53417(18) 0.78162(11) 0.0223(5) Uani 1 1 d . . . . .
H18A H 0.770041 0.480811 0.768107 0.027 Uiso 1 1 calc R . . . .
H18B H 0.809344 0.534027 0.828208 0.027 Uiso 1 1 calc R . . . .
C29 C 0.20578(17) 0.70307(19) 0.80467(12) 0.0232(6) Uani 1 1 d . . . . .
C14 C 0.75107(18) 0.6216(2) 0.68507(11) 0.0291(6) Uani 1 1 d . . . . .
H14A H 0.712403 0.570917 0.669489 0.035 Uiso 1 1 calc R . . . .
H14B H 0.720309 0.677491 0.670753 0.035 Uiso 1 1 calc R . . . .
C17 C 0.90944(18) 0.5299(2) 0.75420(13) 0.0299(6) Uani 1 1 d . . . . .
H17A H 0.947066 0.580915 0.770329 0.036 Uiso 1 1 calc R . . . .
H17B H 0.940845 0.474285 0.768455 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6392(2) 0.50891(19) 0.97337(11) 0.0256(6) Uani 1 1 d . . . . .
H11A H 0.623928 0.446473 0.984707 0.031 Uiso 1 1 calc R . . . .
H11B H 0.706283 0.520658 0.985495 0.031 Uiso 1 1 calc R . . . .
C16 C 0.9082(2) 0.5325(2) 0.68100(12) 0.0297(6) Uani 1 1 d . . . . .
H16A H 0.974677 0.533577 0.665001 0.036 Uiso 1 1 calc R . . . .
H16B H 0.876869 0.478048 0.664696 0.036 Uiso 1 1 calc R . . . .
C40 C 0.4922(2) 0.6601(2) 0.40865(11) 0.0306(6) Uani 1 1 d . . . . .
H40A H 0.510692 0.655833 0.364241 0.046 Uiso 1 1 calc GR . . . .
H40B H 0.464113 0.718796 0.416762 0.046 Uiso 1 1 calc GR . . . .
H40C H 0.445313 0.613578 0.418377 0.046 Uiso 1 1 calc GR . . . .
C36 C 0.6574(2) 0.8948(2) 0.55868(13) 0.0341(7) Uani 1 1 d . . . . .
H36A H 0.596039 0.924067 0.566721 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.701420 0.937305 0.539057 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.684524 0.873749 0.598553 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.6021(2) 0.8526(2) 0.45002(12) 0.0292(6) Uani 1 1 d . . . . .
H34A H 0.601262 0.805744 0.417863 0.044 Uiso 1 1 calc GR . . . .
H34B H 0.643137 0.901646 0.435996 0.044 Uiso 1 1 calc GR . . . .
H34C H 0.537014 0.874839 0.456637 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.5720(2) 0.57310(19) 1.01027(11) 0.0264(6) Uani 1 1 d . . . . .
H10A H 0.504622 0.556238 1.002463 0.032 Uiso 1 1 calc R . . . .
H10B H 0.584437 0.567327 1.055990 0.032 Uiso 1 1 calc R . . . .
C15 C 0.8543(2) 0.6156(2) 0.65693(12) 0.0339(7) Uani 1 1 d . . . . .
H15A H 0.850222 0.613276 0.610408 0.041 Uiso 1 1 calc R . . . .
H15B H 0.890497 0.669855 0.668591 0.041 Uiso 1 1 calc R . . . .
C38 C 0.86623(18) 0.8739(2) 0.77687(13) 0.0322(6) Uani 1 1 d . . . . .
H38A H 0.892350 0.816984 0.762089 0.048 Uiso 1 1 calc GR . . . .
H38B H 0.918158 0.917170 0.781644 0.048 Uiso 1 1 calc GR . . . .
H38C H 0.819798 0.896301 0.746186 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.2716(2) 0.7671(2) 0.84258(14) 0.0420(8) Uani 1 1 d . . . . .
H30A H 0.324953 0.733364 0.860527 0.063 Uiso 1 1 calc GR . . . .
H30B H 0.234833 0.794933 0.876600 0.063 Uiso 1 1 calc GR . . . .
H30C H 0.296407 0.813509 0.814478 0.063 Uiso 1 1 calc GR . . . .
C39 C 0.8821(2) 0.8163(2) 0.89058(15) 0.0401(7) Uani 1 1 d . . . . .
H39A H 0.847173 0.808978 0.930230 0.060 Uiso 1 1 calc GR . . . .
H39B H 0.937993 0.854389 0.897586 0.060 Uiso 1 1 calc GR . . . .
H39C H 0.903037 0.757829 0.875298 0.060 Uiso 1 1 calc GR . . . .
C32 C 0.1623(2) 0.6295(2) 0.84839(13) 0.0375(7) Uani 1 1 d . . . . .
H32A H 0.122272 0.589381 0.823318 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.123438 0.657723 0.881183 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.214062 0.595413 0.868031 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.1248(2) 0.7535(2) 0.76942(14) 0.0357(7) Uani 1 1 d . . . . .
H31A H 0.151636 0.805352 0.747631 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.076577 0.773410 0.799800 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.095039 0.713532 0.738626 0.053 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'
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'
P P 0.2955 0.4335 '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
C20 P1 C7 104.20(10) . . ?
C20 P1 C13 102.04(10) . . ?
C13 P1 C7 103.29(9) . . ?
O1 S1 N1 110.39(9) . . ?
O1 S1 C29 104.36(11) . . ?
N1 S1 C29 103.20(11) . . ?
C21 O3 C37 119.01(17) . . ?
C1 O2 C40 111.18(17) . . ?
C42 N1 S1 118.70(14) . . ?
C42 N1 C41 120.99(17) . . ?
C41 N1 S1 113.85(14) . . ?
C24 C19 C20 120.15(19) . . ?
C24 C19 C41 119.08(18) . . ?
C20 C19 C41 120.43(19) . . ?
O3 C21 C20 115.67(19) . . ?
O3 C21 C22 122.14(19) . . ?
C22 C21 C20 122.17(19) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 C33 119.7(2) . . ?
C1 C2 C33 123.3(2) . . ?
C23 C24 C19 120.96(19) . . ?
C19 C20 P1 119.72(16) . . ?
C21 C20 P1 123.17(16) . . ?
C21 C20 C19 117.1(2) . . ?
C12 C7 P1 108.28(15) . . ?
C12 C7 C8 109.11(17) . . ?
C8 C7 P1 112.33(15) . . ?
C4 C3 C2 122.1(2) . . ?
O2 C1 C2 117.4(2) . . ?
O2 C1 C6 119.6(2) . . ?
C6 C1 C2 122.94(19) . . ?
N1 C41 C19 112.21(16) . . ?
N1 C41 C4 113.07(16) . . ?
C19 C41 C4 111.06(16) . . ?
C11 C12 C7 112.1(2) . . ?
C4 C5 C6 122.5(2) . . ?
C3 C4 C41 121.2(2) . . ?
C5 C4 C3 118.73(19) . . ?
C5 C4 C41 119.92(19) . . ?
O3 C37 C38 110.6(2) . . ?
O3 C37 C39 104.1(2) . . ?
C39 C37 C38 112.8(2) . . ?
C9 C8 C7 110.77(19) . . ?
C6 C25 C26 107.64(18) . . ?
C28 C25 C26 105.40(19) . . ?
C28 C25 C6 116.6(2) . . ?
C27 C25 C26 109.0(2) . . ?
C27 C25 C6 109.77(19) . . ?
C27 C25 C28 108.21(19) . . ?
C24 C23 C22 120.4(2) . . ?
C18 C13 P1 112.45(15) . . ?
C18 C13 C14 109.75(19) . . ?
C14 C13 P1 109.59(15) . . ?
C21 C22 C23 119.0(2) . . ?
C1 C6 C5 116.2(2) . . ?
C1 C6 C25 127.45(19) . . ?
C5 C6 C25 116.2(2) . . ?
C2 C33 C35 107.6(2) . . ?
C2 C33 C34 113.5(2) . . ?
C36 C33 C2 111.78(19) . . ?
C36 C33 C35 107.3(2) . . ?
C36 C33 C34 106.5(2) . . ?
C34 C33 C35 110.00(19) . . ?
C10 C9 C8 111.5(2) . . ?
C13 C18 C17 110.8(2) . . ?
C30 C29 S1 107.81(17) . . ?
C30 C29 C32 111.0(2) . . ?
C32 C29 S1 102.97(19) . . ?
C31 C29 S1 112.10(17) . . ?
C31 C29 C30 112.4(3) . . ?
C31 C29 C32 110.2(2) . . ?
C15 C14 C13 111.0(2) . . ?
C16 C17 C18 111.3(2) . . ?
C10 C11 C12 111.1(2) . . ?
C15 C16 C17 110.9(2) . . ?
C9 C10 C11 111.0(2) . . ?
C16 C15 C14 111.8(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
P1 C20 1.846(2) . ?
P1 C7 1.872(2) . ?
P1 C13 1.861(2) . ?
S1 O1 1.4922(16) . ?
S1 N1 1.6599(18) . ?
S1 C29 1.850(2) . ?
O3 C21 1.373(2) . ?
O3 C37 1.449(3) . ?
O2 C1 1.401(2) . ?
O2 C40 1.442(3) . ?
N1 C42 1.459(3) . ?
N1 C41 1.491(2) . ?
C19 C24 1.391(3) . ?
C19 C20 1.417(3) . ?
C19 C41 1.522(3) . ?
C21 C20 1.412(3) . ?
C21 C22 1.386(3) . ?
C2 C3 1.396(3) . ?
C2 C1 1.410(3) . ?
C2 C33 1.538(3) . ?
C24 C23 1.378(3) . ?
C7 C12 1.536(3) . ?
C7 C8 1.540(3) . ?
C3 C4 1.394(3) . ?
C1 C6 1.402(3) . ?
C41 C4 1.535(3) . ?
C12 C11 1.530(3) . ?
C5 C4 1.377(3) . ?
C5 C6 1.410(3) . ?
C37 C38 1.518(4) . ?
C37 C39 1.510(3) . ?
C8 C9 1.530(3) . ?
C25 C26 1.545(3) . ?
C25 C6 1.544(3) . ?
C25 C28 1.540(3) . ?
C25 C27 1.536(3) . ?
C23 C22 1.390(3) . ?
C13 C18 1.524(3) . ?
C13 C14 1.534(3) . ?
C33 C35 1.539(3) . ?
C33 C36 1.536(4) . ?
C33 C34 1.539(3) . ?
C9 C10 1.524(4) . ?
C18 C17 1.526(3) . ?
C29 C30 1.524(4) . ?
C29 C32 1.533(4) . ?
C29 C31 1.523(4) . ?
C14 C15 1.534(3) . ?
C17 C16 1.523(4) . ?
C11 C10 1.526(3) . ?
C16 C15 1.513(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 164186227
