#------------------------------------------------------------------------------
#$Date: 2022-11-24 01:54:08 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711830.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_7711830
loop_
_publ_author_name
'Dankert, Fabian'
'Gupta, Priyanka'
'Wellnitz, Tim'
'Baumann, Wolfgang'
'Hering-Junghans, Christian'
_publ_section_title
;
 Deoxygenation of chalcogen oxides EO2 (E = S, Se) with phospha-Wittig
 reagents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03703C
_journal_year                    2022
_chemical_formula_moiety         'C36 H58 P2 S'
_chemical_formula_sum            'C36 H58 P2 S'
_chemical_formula_weight         584.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.173(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4987(11)
_cell_length_b                   9.3637(6)
_cell_length_c                   20.6165(10)
_cell_measurement_reflns_used    1926
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      62.80
_cell_measurement_theta_min      4.39
_cell_volume                     3490.8(4)
_computing_cell_refinement       'APEX2, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'APEX2, Bruker'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX II Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7795
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        63.663
_diffrn_reflns_theta_max         63.663
_diffrn_reflns_theta_min         4.388
_diffrn_source_current           0.64
_diffrn_source_power             0.0286336
_diffrn_source_voltage           44.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'APEX2, SADABS was used for absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0428
_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)+(0.0615P)²+1.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2221
_reflns_number_total             2763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03703c2.cif
_cod_data_source_block           ax2138
_cod_database_code               7711830
_shelx_shelxl_version_number     2018/3
_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   0.824
_shelx_estimated_absorpt_t_min   0.667
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17)=Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(2)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C), C8A(H8AA,H8AB,H8AC), C16A(H16A,H16B,H16C), C8(H8A,H8B,H8C), C9A(H9AA,
 H9AB,H9AC), C17A(H17A,H17B,H17C), C9(H9A,H9B,H9C), C10A(H10A,H10B,H10C),
 C16(H16D,H16E,H16F), C10(H10D,H10E,H10F), C17(H17D,H17E,H17F), C18A(H18D,H18E,
 H18F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
P1 P 0.43849(3) 0.32781(6) 0.74340(2) 0.03248(19) Uani 1 1 d . . . . .
S1 S 0.500000 0.51954(10) 0.750000 0.0643(3) Uani 1 2 d S T P . .
C4 C 0.37798(11) 0.3925(3) 0.51523(10) 0.0308(5) Uani 1 1 d . . . . .
C1 C 0.39955(11) 0.3235(2) 0.65133(9) 0.0273(4) Uani 1 1 d . . . . .
C5 C 0.41051(11) 0.2651(3) 0.53964(10) 0.0319(5) Uani 1 1 d . . . . .
H5 H 0.426872 0.201762 0.509715 0.038 Uiso 1 1 calc R U . . .
C3 C 0.34608(11) 0.4724(3) 0.55842(10) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.318230 0.554466 0.541403 0.038 Uiso 1 1 calc R U . . .
C2 C 0.35245(11) 0.4396(2) 0.62513(10) 0.0292(5) Uani 1 1 d . . . . .
C6 C 0.42049(11) 0.2250(2) 0.60630(10) 0.0292(5) Uani 1 1 d . . . . .
C15 C 0.36923(13) 0.4378(3) 0.44248(10) 0.0380(6) Uani 1 1 d . . . . .
C11 C 0.44811(13) 0.0709(3) 0.62316(10) 0.0345(5) Uani 1 1 d . . . . .
C7 C 0.30072(13) 0.5258(3) 0.66203(11) 0.0379(5) Uani 1 1 d . . . . .
C13 C 0.41348(15) -0.0316(3) 0.56634(12) 0.0443(6) Uani 1 1 d . . . . .
H13A H 0.359732 -0.018316 0.555418 0.066 Uiso 1 1 calc R U . . .
H13B H 0.424911 -0.130507 0.580431 0.066 Uiso 1 1 calc R U . . .
H13C H 0.433841 -0.011109 0.527135 0.066 Uiso 1 1 calc R U . . .
C12 C 0.53222(13) 0.0605(3) 0.63013(12) 0.0400(6) Uani 1 1 d . . . . .
H12A H 0.545219 0.087690 0.588131 0.060 Uiso 1 1 calc R U . . .
H12B H 0.548301 -0.037848 0.641318 0.060 Uiso 1 1 calc R U . . .
H12C H 0.556831 0.124913 0.665401 0.060 Uiso 1 1 calc R U . . .
C14 C 0.42300(14) 0.0148(3) 0.68426(11) 0.0406(6) Uani 1 1 d . . . . .
H14A H 0.443792 0.074687 0.722636 0.061 Uiso 1 1 calc R U . . .
H14B H 0.440200 -0.083753 0.693022 0.061 Uiso 1 1 calc R U . . .
H14C H 0.368892 0.017235 0.676390 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3982(3) 0.5890(6) 0.4391(2) 0.0485(12) Uani 0.790(15) 1 d . . P A 1
H18A H 0.451313 0.591191 0.458423 0.073 Uiso 0.790(15) 1 calc R U P A 1
H18B H 0.372294 0.653409 0.464050 0.073 Uiso 0.790(15) 1 calc R U P A 1
H18C H 0.389540 0.619969 0.392707 0.073 Uiso 0.790(15) 1 calc R U P A 1
C8A C 0.3427(6) 0.6429(13) 0.7090(8) 0.050(3) Uani 0.40(2) 1 d . . P B 4
H8AA H 0.377907 0.597476 0.745350 0.075 Uiso 0.40(2) 1 calc R U P B 4
H8AB H 0.307172 0.699663 0.727251 0.075 Uiso 0.40(2) 1 calc R U P B 4
H8AC H 0.369486 0.705288 0.683981 0.075 Uiso 0.40(2) 1 calc R U P B 4
C16A C 0.4442(11) 0.399(3) 0.4174(8) 0.056(5) Uani 0.210(15) 1 d . . P A 2
H16A H 0.455410 0.297591 0.424794 0.084 Uiso 0.210(15) 1 calc R U P A 2
H16B H 0.485257 0.456406 0.442156 0.084 Uiso 0.210(15) 1 calc R U P A 2
H16C H 0.437278 0.420660 0.369904 0.084 Uiso 0.210(15) 1 calc R U P A 2
C8 C 0.3283(4) 0.6795(10) 0.6749(7) 0.057(3) Uani 0.60(2) 1 d . . P B 3
H8A H 0.377179 0.679015 0.704675 0.086 Uiso 0.60(2) 1 calc R U P B 3
H8B H 0.293605 0.733326 0.695476 0.086 Uiso 0.60(2) 1 calc R U P B 3
H8C H 0.331762 0.724661 0.632767 0.086 Uiso 0.60(2) 1 calc R U P B 3
C9A C 0.2355(13) 0.593(3) 0.6198(11) 0.072(6) Uani 0.40(2) 1 d . . P B 4
H9AA H 0.251142 0.677129 0.597794 0.109 Uiso 0.40(2) 1 calc R U P B 4
H9AB H 0.200894 0.622828 0.647235 0.109 Uiso 0.40(2) 1 calc R U P B 4
H9AC H 0.211223 0.524851 0.586236 0.109 Uiso 0.40(2) 1 calc R U P B 4
C17A C 0.3073(15) 0.351(5) 0.4010(9) 0.089(10) Uani 0.210(15) 1 d . . P A 2
H17A H 0.302581 0.375304 0.354082 0.134 Uiso 0.210(15) 1 calc R U P A 2
H17B H 0.260848 0.372638 0.414627 0.134 Uiso 0.210(15) 1 calc R U P A 2
H17C H 0.318480 0.249122 0.407554 0.134 Uiso 0.210(15) 1 calc R U P A 2
C9 C 0.2248(6) 0.5410(14) 0.6109(7) 0.050(2) Uani 0.60(2) 1 d . . P B 3
H9A H 0.231197 0.603141 0.574285 0.075 Uiso 0.60(2) 1 calc R U P B 3
H9B H 0.187904 0.582732 0.633159 0.075 Uiso 0.60(2) 1 calc R U P B 3
H9C H 0.207956 0.446598 0.593442 0.075 Uiso 0.60(2) 1 calc R U P B 3
C10A C 0.2762(10) 0.418(3) 0.7102(11) 0.055(5) Uani 0.40(2) 1 d . . P B 4
H10A H 0.247163 0.341082 0.684581 0.083 Uiso 0.40(2) 1 calc R U P B 4
H10B H 0.245987 0.466621 0.737022 0.083 Uiso 0.40(2) 1 calc R U P B 4
H10C H 0.320021 0.376561 0.739380 0.083 Uiso 0.40(2) 1 calc R U P B 4
C16 C 0.4104(4) 0.3390(8) 0.4044(2) 0.0590(18) Uani 0.790(15) 1 d . . P A 1
H16D H 0.388843 0.243082 0.402672 0.088 Uiso 0.790(15) 1 calc R U P A 1
H16E H 0.462621 0.334773 0.426813 0.088 Uiso 0.790(15) 1 calc R U P A 1
H16F H 0.406255 0.375288 0.359204 0.088 Uiso 0.790(15) 1 calc R U P A 1
C10 C 0.2779(8) 0.4557(18) 0.7199(7) 0.058(4) Uani 0.60(2) 1 d . . P B 3
H10D H 0.263375 0.356604 0.708514 0.087 Uiso 0.60(2) 1 calc R U P B 3
H10E H 0.235913 0.507512 0.730659 0.087 Uiso 0.60(2) 1 calc R U P B 3
H10F H 0.319371 0.456975 0.758290 0.087 Uiso 0.60(2) 1 calc R U P B 3
C17 C 0.2868(3) 0.4340(7) 0.4095(2) 0.0498(13) Uani 0.790(15) 1 d . . P A 1
H17D H 0.280608 0.457017 0.362276 0.075 Uiso 0.790(15) 1 calc R U P A 1
H17E H 0.260146 0.504114 0.430832 0.075 Uiso 0.790(15) 1 calc R U P A 1
H17F H 0.267111 0.338328 0.414306 0.075 Uiso 0.790(15) 1 calc R U P A 1
C18A C 0.354(3) 0.598(3) 0.4298(11) 0.093(10) Uani 0.210(15) 1 d . . P A 2
H18D H 0.392864 0.653870 0.458562 0.140 Uiso 0.210(15) 1 calc R U P A 2
H18E H 0.305924 0.622402 0.439599 0.140 Uiso 0.210(15) 1 calc R U P A 2
H18F H 0.353662 0.619954 0.383278 0.140 Uiso 0.210(15) 1 calc R U P A 2
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'
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
S1 P1 P1 58.11(2) . 2_656 ?
C1 P1 P1 106.63(7) . 2_656 ?
C1 P1 S1 99.74(7) . . ?
P1 S1 P1 63.78(4) 2_656 . ?
C5 C4 C3 116.34(19) . . ?
C5 C4 C15 122.9(2) . . ?
C3 C4 C15 120.5(2) . . ?
C2 C1 P1 116.02(15) . . ?
C6 C1 P1 125.02(16) . . ?
C6 C1 C2 118.48(18) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.1(2) . . ?
C6 C5 H5 118.4 . . ?
C4 C3 H3 118.1 . . ?
C4 C3 C2 123.9(2) . . ?
C2 C3 H3 118.1 . . ?
C1 C2 C7 126.56(18) . . ?
C3 C2 C1 117.44(19) . . ?
C3 C2 C7 115.72(19) . . ?
C1 C6 C11 125.63(18) . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C11 116.14(19) . . ?
C4 C15 C16A 109.3(6) . . ?
C4 C15 C18A 114.4(8) . . ?
C18 C15 C4 109.7(2) . . ?
C18 C15 C17 109.2(3) . . ?
C17A C15 C4 108.4(9) . . ?
C17A C15 C16A 107.3(12) . . ?
C17A C15 C18A 109.8(15) . . ?
C16 C15 C4 112.1(2) . . ?
C16 C15 C18 108.9(4) . . ?
C16 C15 C17 108.5(3) . . ?
C17 C15 C4 108.5(2) . . ?
C18A C15 C16A 107.5(13) . . ?
C6 C11 C13 110.19(18) . . ?
C12 C11 C6 111.17(19) . . ?
C12 C11 C13 106.34(19) . . ?
C14 C11 C6 111.35(18) . . ?
C14 C11 C13 105.2(2) . . ?
C14 C11 C12 112.32(19) . . ?
C2 C7 C9 105.8(5) . . ?
C8A C7 C2 112.9(4) . . ?
C8 C7 C2 110.7(3) . . ?
C8 C7 C9 104.4(5) . . ?
C9A C7 C2 116.2(8) . . ?
C9A C7 C8A 107.7(8) . . ?
C9A C7 C10A 110.2(13) . . ?
C10A C7 C2 105.4(8) . . ?
C10A C7 C8A 103.7(9) . . ?
C10 C7 C2 117.7(6) . . ?
C10 C7 C8 114.4(7) . . ?
C10 C7 C9 102.2(8) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C15 C16 H16D 109.5 . . ?
C15 C16 H16E 109.5 . . ?
C15 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C7 C10 H10D 109.5 . . ?
C7 C10 H10E 109.5 . . ?
C7 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C15 C17 H17D 109.5 . . ?
C15 C17 H17E 109.5 . . ?
C15 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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
P1 P1 2.2342(11) 2_656 ?
P1 S1 2.1145(10) . ?
P1 C1 1.883(2) . ?
C4 C5 1.382(3) . ?
C4 C3 1.387(3) . ?
C4 C15 1.534(3) . ?
C1 C2 1.426(3) . ?
C1 C6 1.420(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.390(3) . ?
C2 C7 1.566(3) . ?
C6 C11 1.545(3) . ?
C15 C18 1.521(5) . ?
C15 C16A 1.620(17) . ?
C15 C17A 1.51(2) . ?
C15 C16 1.518(5) . ?
C15 C17 1.533(5) . ?
C15 C18A 1.54(3) . ?
C11 C13 1.545(3) . ?
C11 C12 1.535(3) . ?
C11 C14 1.525(3) . ?
C7 C8A 1.558(11) . ?
C7 C8 1.532(8) . ?
C7 C9A 1.47(2) . ?
C7 C9 1.575(12) . ?
C7 C10A 1.55(2) . ?
C7 C10 1.498(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P1 C1 C2 -121.18(14) 2_656 . . . ?
P1 P1 C1 C6 50.80(18) 2_656 . . . ?
P1 C1 C2 C3 155.40(16) . . . . ?
P1 C1 C2 C7 -31.0(3) . . . . ?
P1 C1 C6 C5 -155.52(16) . . . . ?
P1 C1 C6 C11 29.5(3) . . . . ?
S1 P1 C1 C2 -61.72(15) . . . . ?
S1 P1 C1 C6 110.26(17) . . . . ?
C4 C5 C6 C1 -3.3(3) . . . . ?
C4 C5 C6 C11 172.10(19) . . . . ?
C4 C3 C2 C1 5.2(3) . . . . ?
C4 C3 C2 C7 -169.1(2) . . . . ?
C1 C2 C7 C8A 81.0(8) . . . . ?
C1 C2 C7 C8 112.4(7) . . . . ?
C1 C2 C7 C9A -153.8(13) . . . . ?
C1 C2 C7 C9 -135.2(6) . . . . ?
C1 C2 C7 C10A -31.5(9) . . . . ?
C1 C2 C7 C10 -21.8(8) . . . . ?
C1 C6 C11 C13 138.6(2) . . . . ?
C1 C6 C11 C12 -103.8(2) . . . . ?
C1 C6 C11 C14 22.2(3) . . . . ?
C5 C4 C3 C2 7.4(3) . . . . ?
C5 C4 C15 C18 -129.9(3) . . . . ?
C5 C4 C15 C16A -41.8(12) . . . . ?
C5 C4 C15 C17A 74.8(19) . . . . ?
C5 C4 C15 C16 -8.8(5) . . . . ?
C5 C4 C15 C17 111.0(3) . . . . ?
C5 C4 C15 C18A -162.4(19) . . . . ?
C5 C6 C11 C13 -36.5(3) . . . . ?
C5 C6 C11 C12 81.2(2) . . . . ?
C5 C6 C11 C14 -152.79(19) . . . . ?
C3 C4 C5 C6 -8.4(3) . . . . ?
C3 C4 C15 C18 57.0(3) . . . . ?
C3 C4 C15 C16A 145.1(11) . . . . ?
C3 C4 C15 C17A -98.4(19) . . . . ?
C3 C4 C15 C16 178.1(4) . . . . ?
C3 C4 C15 C17 -62.2(4) . . . . ?
C3 C4 C15 C18A 24.5(19) . . . . ?
C3 C2 C7 C8A -105.2(8) . . . . ?
C3 C2 C7 C8 -73.9(7) . . . . ?
C3 C2 C7 C9A 19.9(13) . . . . ?
C3 C2 C7 C9 38.6(6) . . . . ?
C3 C2 C7 C10A 142.3(9) . . . . ?
C3 C2 C7 C10 151.9(8) . . . . ?
C2 C1 C6 C5 16.3(3) . . . . ?
C2 C1 C6 C11 -158.7(2) . . . . ?
C6 C1 C2 C3 -17.1(3) . . . . ?
C6 C1 C2 C7 156.5(2) . . . . ?
C15 C4 C5 C6 178.2(2) . . . . ?
C15 C4 C3 C2 -179.0(2) . . . . ?
