#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:29:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/60/7046006.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_7046006
loop_
_publ_author_name
'Soleimani, Ebrahim'
'Robertson, Katherine N.'
'Pye, Cory C.'
'Clyburne, Jason A. C.'
_publ_section_title
;
 Homolytic cleavage of Lawesson's reagent: N-heterocyclic carbene
 complexes of ArPS₂ (Ar =
 4-CH₃O-C₆H₄).
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6299
_journal_page_last               6303
_journal_paper_doi               10.1039/c8dt00457a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C34 H45 N2 O P S2), C7 H8'
_chemical_formula_sum            'C75 H98 N4 O2 P2 S4'
_chemical_formula_weight         1277.75
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-05 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.515(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.664(5)
_cell_length_b                   13.266(2)
_cell_length_c                   15.692(3)
_cell_measurement_reflns_used    6212
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.23
_cell_volume                     6953(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.958
_diffrn_reflns_theta_min         1.219
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       'long thin rod'
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0515
_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)+(0.0430P)²+2.5958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4663
_reflns_number_total             7542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00457a2.cif
_cod_data_source_block           EB005
_cod_depositor_comments
'Adding full bibliography for 7046005--7046006.cif.'
_cod_original_cell_volume        6953.1(19)
_cod_database_code               7046006
_shelx_shelxl_version_number     2014/7
_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_min   0.879
_shelx_estimated_absorpt_t_max   0.993
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
S1 S 0.07307(2) 0.47241(5) 0.33204(4) 0.02374(17) Uani 1 1 d . . .
S2 S 0.17303(2) 0.42777(5) 0.36739(4) 0.02439(17) Uani 1 1 d . . .
P1 P 0.12916(2) 0.51282(5) 0.38242(4) 0.01818(16) Uani 1 1 d . . .
O1 O 0.15686(6) 0.92112(15) 0.25015(14) 0.0410(6) Uani 1 1 d . . .
N1 N 0.11170(6) 0.58555(15) 0.54232(13) 0.0158(5) Uani 1 1 d . . .
N2 N 0.14109(6) 0.43767(15) 0.55772(13) 0.0165(5) Uani 1 1 d . . .
C1 C 0.12997(7) 0.51695(18) 0.50422(16) 0.0158(5) Uani 1 1 d . . .
C2 C 0.10413(8) 0.54541(19) 0.62462(16) 0.0207(6) Uani 1 1 d . . .
H2A H 0.0756 0.5279 0.6156 0.025 Uiso 1 1 calc R U .
H2B H 0.1122 0.5945 0.6737 0.025 Uiso 1 1 calc R U .
C3 C 0.13033(8) 0.45220(19) 0.64240(16) 0.0207(6) Uani 1 1 d . . .
H3A H 0.1545 0.4634 0.6920 0.025 Uiso 1 1 calc R U .
H3B H 0.1154 0.3934 0.6560 0.025 Uiso 1 1 calc R U .
C4 C 0.10039(8) 0.68870(18) 0.51694(16) 0.0180(6) Uani 1 1 d . . .
C5 C 0.05966(8) 0.71212(19) 0.48467(17) 0.0224(6) Uani 1 1 d . . .
C6 C 0.04967(9) 0.8132(2) 0.46790(19) 0.0305(7) Uani 1 1 d . . .
H6 H 0.0223 0.8317 0.4464 0.037 Uiso 1 1 calc R U .
C7 C 0.07857(9) 0.8866(2) 0.48179(19) 0.0340(7) Uani 1 1 d . . .
H7 H 0.0710 0.9550 0.4692 0.041 Uiso 1 1 calc R U .
C8 C 0.11853(9) 0.8621(2) 0.51386(18) 0.0299(7) Uani 1 1 d . . .
H8 H 0.1381 0.9139 0.5231 0.036 Uiso 1 1 calc R U .
C9 C 0.13055(8) 0.76225(19) 0.53292(16) 0.0199(6) Uani 1 1 d . . .
C10 C 0.02645(8) 0.6338(2) 0.46835(18) 0.0271(7) Uani 1 1 d . . .
H10 H 0.0390 0.5654 0.4727 0.033 Uiso 1 1 calc R U .
C11 C 0.00379(9) 0.6417(2) 0.5395(2) 0.0412(8) Uani 1 1 d . . .
H11A H 0.0224 0.6307 0.5978 0.062 Uiso 1 1 calc R U .
H11B H -0.0174 0.5906 0.5287 0.062 Uiso 1 1 calc R U .
H11C H -0.0082 0.7089 0.5374 0.062 Uiso 1 1 calc R U .
C12 C -0.00273(9) 0.6443(2) 0.3760(2) 0.0378(8) Uani 1 1 d . . .
H12A H -0.0178 0.7073 0.3729 0.057 Uiso 1 1 calc R U .
H12B H -0.0213 0.5872 0.3649 0.057 Uiso 1 1 calc R U .
H12C H 0.0123 0.6453 0.3313 0.057 Uiso 1 1 calc R U .
C13 C 0.17456(8) 0.73730(19) 0.57085(16) 0.0219(6) Uani 1 1 d . . .
H13 H 0.1796 0.6713 0.5450 0.026 Uiso 1 1 calc R U .
C14 C 0.18476(8) 0.7236(2) 0.67204(17) 0.0288(7) Uani 1 1 d . . .
H14A H 0.1779 0.7853 0.6991 0.043 Uiso 1 1 calc R U .
H14B H 0.2135 0.7101 0.6952 0.043 Uiso 1 1 calc R U .
H14C H 0.1694 0.6669 0.6861 0.043 Uiso 1 1 calc R U .
C15 C 0.20288(9) 0.8142(2) 0.54841(19) 0.0332(7) Uani 1 1 d . . .
H15A H 0.1950 0.8272 0.4846 0.050 Uiso 1 1 calc R U .
H15B H 0.2303 0.7879 0.5659 0.050 Uiso 1 1 calc R U .
H15C H 0.2016 0.8772 0.5803 0.050 Uiso 1 1 calc R U .
C16 C 0.16867(8) 0.35519(18) 0.55774(16) 0.0172(6) Uani 1 1 d . . .
C17 C 0.20935(8) 0.37180(19) 0.59773(16) 0.0204(6) Uani 1 1 d . . .
C18 C 0.23495(8) 0.2892(2) 0.60620(18) 0.0280(7) Uani 1 1 d . . .
H18 H 0.2628 0.2984 0.6319 0.034 Uiso 1 1 calc R U .
C19 C 0.22080(9) 0.1951(2) 0.57830(18) 0.0299(7) Uani 1 1 d . . .
H19 H 0.2387 0.1396 0.5855 0.036 Uiso 1 1 calc R U .
C20 C 0.18050(9) 0.1809(2) 0.53971(18) 0.0300(7) Uani 1 1 d . . .
H20 H 0.1711 0.1153 0.5208 0.036 Uiso 1 1 calc R U .
C21 C 0.15319(8) 0.26037(19) 0.52765(16) 0.0219(6) Uani 1 1 d . . .
C22 C 0.22640(8) 0.4747(2) 0.62995(17) 0.0242(6) Uani 1 1 d . . .
H22 H 0.2035 0.5227 0.6217 0.029 Uiso 1 1 calc R U .
C23 C 0.25378(9) 0.5135(2) 0.57491(18) 0.0371(8) Uani 1 1 d . . .
H23A H 0.2772 0.4692 0.5837 0.056 Uiso 1 1 calc R U .
H23B H 0.2626 0.5821 0.5937 0.056 Uiso 1 1 calc R U .
H23C H 0.2391 0.5139 0.5122 0.056 Uiso 1 1 calc R U .
C24 C 0.24880(8) 0.4742(2) 0.72852(17) 0.0314(7) Uani 1 1 d . . .
H24A H 0.2306 0.4524 0.7632 0.047 Uiso 1 1 calc R U .
H24B H 0.2586 0.5422 0.7468 0.047 Uiso 1 1 calc R U .
H24C H 0.2715 0.4276 0.7386 0.047 Uiso 1 1 calc R U .
C25 C 0.10947(8) 0.2425(2) 0.48233(17) 0.0253(6) Uani 1 1 d . . .
H25 H 0.0956 0.3092 0.4731 0.030 Uiso 1 1 calc R U .
C26 C 0.10466(10) 0.1935(2) 0.3918(2) 0.0460(9) Uani 1 1 d . . .
H26A H 0.1172 0.2363 0.3559 0.069 Uiso 1 1 calc R U .
H26B H 0.0761 0.1858 0.3619 0.069 Uiso 1 1 calc R U .
H26C H 0.1175 0.1271 0.3995 0.069 Uiso 1 1 calc R U .
C27 C 0.08988(9) 0.1771(2) 0.5397(2) 0.0350(7) Uani 1 1 d . . .
H27A H 0.1040 0.1125 0.5518 0.053 Uiso 1 1 calc R U .
H27B H 0.0618 0.1652 0.5083 0.053 Uiso 1 1 calc R U .
H27C H 0.0914 0.2119 0.5956 0.053 Uiso 1 1 calc R U .
C28 C 0.13694(8) 0.64107(19) 0.34983(15) 0.0193(6) Uani 1 1 d . . .
C29 C 0.17478(8) 0.6714(2) 0.34366(16) 0.0240(6) Uani 1 1 d . . .
H29 H 0.1970 0.6277 0.3642 0.029 Uiso 1 1 calc R U .
C30 C 0.18023(9) 0.7637(2) 0.30822(18) 0.0300(7) Uani 1 1 d . . .
H30 H 0.2058 0.7823 0.3022 0.036 Uiso 1 1 calc R U .
C31 C 0.14797(9) 0.8295(2) 0.28128(18) 0.0289(7) Uani 1 1 d . . .
C32 C 0.11028(9) 0.8013(2) 0.28645(17) 0.0275(7) Uani 1 1 d . . .
H32 H 0.0883 0.8464 0.2682 0.033 Uiso 1 1 calc R U .
C33 C 0.10489(8) 0.7065(2) 0.31861(17) 0.0247(6) Uani 1 1 d . . .
H33 H 0.0787 0.6857 0.3193 0.030 Uiso 1 1 calc R U .
C34 C 0.12667(11) 0.9963(2) 0.2341(2) 0.0506(9) Uani 1 1 d . . .
H34A H 0.1047 0.9767 0.1832 0.076 Uiso 1 1 calc R U .
H34B H 0.1379 1.0606 0.2217 0.076 Uiso 1 1 calc R U .
H34C H 0.1165 1.0035 0.2864 0.076 Uiso 1 1 calc R U .
C35 C 0.0000 0.8599(4) 0.7500 0.0590(15) Uani 1 2 d S T P
C36 C -0.01589(11) 0.9134(3) 0.8085(3) 0.0613(11) Uani 1 1 d . . .
H36 H -0.0271 0.8781 0.8488 0.074 Uiso 1 1 calc R U .
C37 C -0.01563(11) 1.0163(3) 0.8088(3) 0.0672(12) Uani 1 1 d . . .
H37 H -0.0263 1.0521 0.8498 0.081 Uiso 1 1 calc R U .
C38 C 0.0000 1.0683(4) 0.7500 0.0653(17) Uani 1 2 d S T P
H38 H 0.0000 1.1399 0.7500 0.078 Uiso 1 2 calc R U P
C39 C 0.0000 0.7445(4) 0.7500 0.106(3) Uani 1 2 d S T P
H39A H 0.0117 0.7198 0.8103 0.159 Uiso 0.5 1 calc R U P
H39B H 0.0159 0.7198 0.7112 0.159 Uiso 0.5 1 calc R U P
H39C H -0.0276 0.7198 0.7285 0.159 Uiso 0.5 1 calc R U P
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'
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'
P P 0.1023 0.0942 '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
C28 P1 C1 106.98(11) . .
C28 P1 S2 109.10(9) . .
C1 P1 S2 109.51(8) . .
C28 P1 S1 110.31(9) . .
C1 P1 S1 99.13(8) . .
S2 P1 S1 120.70(5) . .
C31 O1 C34 117.4(2) . .
C1 N1 C4 130.2(2) . .
C1 N1 C2 111.09(19) . .
C4 N1 C2 118.69(19) . .
C1 N2 C16 132.2(2) . .
C1 N2 C3 111.13(19) . .
C16 N2 C3 114.85(19) . .
N2 C1 N1 110.3(2) . .
N2 C1 P1 122.14(18) . .
N1 C1 P1 125.90(18) . .
N1 C2 C3 102.49(19) . .
N1 C2 H2A 111.3 . .
C3 C2 H2A 111.3 . .
N1 C2 H2B 111.3 . .
C3 C2 H2B 111.3 . .
H2A C2 H2B 109.2 . .
N2 C3 C2 102.87(18) . .
N2 C3 H3A 111.2 . .
C2 C3 H3A 111.2 . .
N2 C3 H3B 111.2 . .
C2 C3 H3B 111.2 . .
H3A C3 H3B 109.1 . .
C5 C4 C9 122.8(2) . .
C5 C4 N1 118.7(2) . .
C9 C4 N1 118.3(2) . .
C6 C5 C4 117.2(2) . .
C6 C5 C10 119.2(2) . .
C4 C5 C10 123.6(2) . .
C7 C6 C5 121.3(3) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 120.7(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C7 C8 C9 120.9(3) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C4 117.1(2) . .
C8 C9 C13 120.1(2) . .
C4 C9 C13 122.8(2) . .
C5 C10 C11 110.1(2) . .
C5 C10 C12 112.0(2) . .
C11 C10 C12 110.2(2) . .
C5 C10 H10 108.2 . .
C11 C10 H10 108.2 . .
C12 C10 H10 108.2 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C13 C15 113.9(2) . .
C9 C13 C14 111.0(2) . .
C15 C13 C14 109.4(2) . .
C9 C13 H13 107.4 . .
C15 C13 H13 107.4 . .
C14 C13 H13 107.4 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 122.8(2) . .
C21 C16 N2 119.0(2) . .
C17 C16 N2 117.7(2) . .
C18 C17 C16 117.3(2) . .
C18 C17 C22 119.6(2) . .
C16 C17 C22 123.1(2) . .
C19 C18 C17 121.5(3) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 119.9(3) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C21 121.9(3) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C20 C21 C16 116.6(2) . .
C20 C21 C25 120.2(2) . .
C16 C21 C25 123.1(2) . .
C17 C22 C23 111.0(2) . .
C17 C22 C24 112.2(2) . .
C23 C22 C24 110.3(2) . .
C17 C22 H22 107.7 . .
C23 C22 H22 107.7 . .
C24 C22 H22 107.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 C26 110.5(2) . .
C21 C25 C27 111.0(2) . .
C26 C25 C27 110.5(2) . .
C21 C25 H25 108.2 . .
C26 C25 H25 108.2 . .
C27 C25 H25 108.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C33 C28 C29 118.1(2) . .
C33 C28 P1 121.2(2) . .
C29 C28 P1 120.0(2) . .
C30 C29 C28 121.0(3) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 119.6(3) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
O1 C31 C32 124.4(3) . .
O1 C31 C30 115.1(3) . .
C32 C31 C30 120.6(3) . .
C31 C32 C33 119.2(3) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C32 C33 C28 121.4(3) . .
C32 C33 H33 119.3 . .
C28 C33 H33 119.3 . .
O1 C34 H34A 109.5 . .
O1 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O1 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C36 118.3(5) . 2_556
C36 C35 C39 120.8(3) . .
C36 C35 C39 120.8(3) 2_556 .
C37 C36 C35 120.8(4) . .
C37 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C36 C37 C38 120.2(5) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C37 119.8(6) 2_556 .
C37 C38 H38 120.1 2_556 .
C37 C38 H38 120.1 . .
C35 C39 H39A 109.5 . .
C35 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C35 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 P1 1.9674(10) .
S2 P1 1.9577(10) .
P1 C28 1.817(3) .
P1 C1 1.905(2) .
O1 C31 1.376(3) .
O1 C34 1.418(4) .
N1 C1 1.338(3) .
N1 C4 1.450(3) .
N1 C2 1.484(3) .
N2 C1 1.337(3) .
N2 C16 1.453(3) .
N2 C3 1.486(3) .
C2 C3 1.515(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.401(3) .
C4 C9 1.403(3) .
C5 C6 1.392(4) .
C5 C10 1.521(4) .
C6 C7 1.372(4) .
C6 H6 0.9500 .
C7 C8 1.380(4) .
C7 H7 0.9500 .
C8 C9 1.397(4) .
C8 H8 0.9500 .
C9 C13 1.518(4) .
C10 C11 1.531(4) .
C10 C12 1.536(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.521(4) .
C13 C14 1.542(3) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.399(3) .
C16 C17 1.399(3) .
C17 C18 1.394(4) .
C17 C22 1.519(4) .
C18 C19 1.370(4) .
C18 H18 0.9500 .
C19 C20 1.379(4) .
C19 H19 0.9500 .
C20 C21 1.395(4) .
C20 H20 0.9500 .
C21 C25 1.511(4) .
C22 C23 1.533(4) .
C22 C24 1.534(4) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.530(4) .
C25 C27 1.533(4) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C33 1.391(3) .
C28 C29 1.400(4) .
C29 C30 1.379(4) .
C29 H29 0.9500 .
C30 C31 1.392(4) .
C30 H30 0.9500 .
C31 C32 1.382(4) .
C32 C33 1.387(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.386(4) .
C35 C36 1.386(5) 2_556
C35 C39 1.531(7) .
C36 C37 1.365(5) .
C36 H36 0.9500 .
C37 C38 1.374(5) .
C37 H37 0.9500 .
C38 C37 1.374(5) 2_556
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 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_4
C16 N2 C1 N1 -164.6(2) . .
C3 N2 C1 N1 -1.1(3) . .
C16 N2 C1 P1 29.5(4) . .
C3 N2 C1 P1 -167.01(17) . .
C4 N1 C1 N2 168.9(2) . .
C2 N1 C1 N2 -8.7(3) . .
C4 N1 C1 P1 -25.8(4) . .
C2 N1 C1 P1 156.57(18) . .
C1 N1 C2 C3 14.2(3) . .
C4 N1 C2 C3 -163.7(2) . .
C1 N2 C3 C2 9.8(3) . .
C16 N2 C3 C2 176.4(2) . .
N1 C2 C3 N2 -13.6(2) . .
C1 N1 C4 C5 110.1(3) . .
C2 N1 C4 C5 -72.4(3) . .
C1 N1 C4 C9 -75.2(3) . .
C2 N1 C4 C9 102.2(3) . .
C9 C4 C5 C6 0.4(4) . .
N1 C4 C5 C6 174.8(2) . .
C9 C4 C5 C10 -178.9(2) . .
N1 C4 C5 C10 -4.6(4) . .
C4 C5 C6 C7 0.5(4) . .
C10 C5 C6 C7 179.9(3) . .
C5 C6 C7 C8 -0.7(4) . .
C6 C7 C8 C9 0.0(4) . .
C7 C8 C9 C4 0.8(4) . .
C7 C8 C9 C13 -178.1(2) . .
C5 C4 C9 C8 -1.0(4) . .
N1 C4 C9 C8 -175.4(2) . .
C5 C4 C9 C13 177.8(2) . .
N1 C4 C9 C13 3.4(4) . .
C6 C5 C10 C11 -72.5(3) . .
C4 C5 C10 C11 106.8(3) . .
C6 C5 C10 C12 50.4(3) . .
C4 C5 C10 C12 -130.3(3) . .
C8 C9 C13 C15 -25.2(3) . .
C4 C9 C13 C15 156.0(2) . .
C8 C9 C13 C14 98.9(3) . .
C4 C9 C13 C14 -79.9(3) . .
C1 N2 C16 C21 -103.4(3) . .
C3 N2 C16 C21 93.6(3) . .
C1 N2 C16 C17 84.0(3) . .
C3 N2 C16 C17 -79.0(3) . .
C21 C16 C17 C18 0.7(4) . .
N2 C16 C17 C18 173.0(2) . .
C21 C16 C17 C22 179.5(2) . .
N2 C16 C17 C22 -8.2(3) . .
C16 C17 C18 C19 -1.4(4) . .
C22 C17 C18 C19 179.8(2) . .
C17 C18 C19 C20 1.0(4) . .
C18 C19 C20 C21 0.2(4) . .
C19 C20 C21 C16 -0.8(4) . .
C19 C20 C21 C25 178.0(2) . .
C17 C16 C21 C20 0.3(4) . .
N2 C16 C21 C20 -171.9(2) . .
C17 C16 C21 C25 -178.4(2) . .
N2 C16 C21 C25 9.4(4) . .
C18 C17 C22 C23 65.7(3) . .
C16 C17 C22 C23 -113.0(3) . .
C18 C17 C22 C24 -58.2(3) . .
C16 C17 C22 C24 123.0(3) . .
C20 C21 C25 C26 -54.5(3) . .
C16 C21 C25 C26 124.1(3) . .
C20 C21 C25 C27 68.4(3) . .
C16 C21 C25 C27 -112.9(3) . .
C1 P1 C28 C33 -88.6(2) . .
S2 P1 C28 C33 153.01(19) . .
S1 P1 C28 C33 18.3(2) . .
C1 P1 C28 C29 100.6(2) . .
S2 P1 C28 C29 -17.8(2) . .
S1 P1 C28 C29 -152.54(18) . .
C33 C28 C29 C30 0.4(4) . .
P1 C28 C29 C30 171.5(2) . .
C28 C29 C30 C31 2.5(4) . .
C34 O1 C31 C32 9.2(4) . .
C34 O1 C31 C30 -170.9(3) . .
C29 C30 C31 O1 177.5(2) . .
C29 C30 C31 C32 -2.6(4) . .
O1 C31 C32 C33 179.6(2) . .
C30 C31 C32 C33 -0.2(4) . .
C31 C32 C33 C28 3.3(4) . .
C29 C28 C33 C32 -3.4(4) . .
P1 C28 C33 C32 -174.3(2) . .
C36 C35 C36 C37 -0.4(2) 2_556 .
C39 C35 C36 C37 179.6(2) . .
C35 C36 C37 C38 0.9(5) . .
C36 C37 C38 C37 -0.4(2) . 2_556
