#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/33/2213329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213329
loop_
_publ_author_name
'Ho, Soo Yei'
'Ng, Seik Weng'
'Tiekink, Edward R. T.'
_publ_section_title
;{(Z)-O-Ethyl
 N-[4-(methoxycarbonyl)phenyl]thiocarbamato-κS}(tricyclohexylphosphine-κP)gold(I)
;
_journal_coeditor_code           HB2336
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1211
_journal_page_last               m1213
_journal_paper_doi               10.1107/S1600536807013268
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Au (C11 H12 N O3 S) (C18 H33 P1)]'
_chemical_formula_moiety         'C29 H45 Au N O3 P S'
_chemical_formula_sum            'C29 H45 Au N O3 P S'
_chemical_formula_weight         715.66
_chemical_name_systematic
;
[(Z)-O-Ethyl N-[4-(methoxycarbonyl)phenyl]thiocarbamato-
\kS](tricyclohexylphosphine-\kP)gold(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 96.8370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2963(8)
_cell_length_b                   9.1081(4)
_cell_length_c                   22.2657(11)
_cell_measurement_reflns_used    8215
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.4
_cell_volume                     3080.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens et al.,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21294
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.27
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+0.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                6020
_reflns_number_total             7060
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2336.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213329
_cod_database_fobs_code          2213329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.626952(8) 0.664517(13) 0.587216(5) 0.02938(5) Uani d . 1 . .
S S1 0.55417(7) 0.75540(11) 0.66361(4) 0.0470(2) Uani d . 1 . .
P P1 0.69273(5) 0.59305(8) 0.50617(3) 0.02611(17) Uani d . 1 . .
O O1' 0.2538(9) 1.129(2) 0.7839(7) 0.071(4) Uani d PDU 0.37(2) A 1
O O2' 0.3576(13) 1.2360(16) 0.8456(5) 0.070(5) Uani d PDU 0.37(2) A 1
O O1 0.2730(6) 1.1645(12) 0.8123(10) 0.115(5) Uani d PD 0.63(2) A 2
O O2 0.3970(7) 1.2840(10) 0.8401(3) 0.060(2) Uani d PD 0.63(2) A 2
O O3 0.63346(18) 0.5270(2) 0.71644(10) 0.0420(6) Uani d . 1 . .
N N1 0.5630(3) 0.6698(3) 0.77932(14) 0.0461(8) Uani d D 1 . .
C C1 0.5838(3) 0.6455(4) 0.72718(16) 0.0367(8) Uani d . 1 A .
C C2' 0.5016(9) 0.7773(15) 0.7876(10) 0.038(4) Uani d PGDU 0.37(2) A 1
C C3' 0.5348(7) 0.9065(17) 0.8146(9) 0.029(3) Uani d PGU 0.37(2) A 1
H H3' 0.5956 0.9163 0.8266 0.035 Uiso calc PR 0.37(2) A 1
C C4' 0.4781(9) 1.0213(14) 0.8240(7) 0.031(3) Uani d PGU 0.37(2) A 1
H H4' 0.5005 1.1087 0.8423 0.037 Uiso calc PR 0.37(2) A 1
C C5' 0.3882(8) 1.0069(13) 0.8064(7) 0.034(4) Uani d PGDU 0.37(2) A 1
C C6' 0.3551(7) 0.8777(15) 0.7793(8) 0.042(4) Uani d PGU 0.37(2) A 1
H H6' 0.2943 0.8679 0.7674 0.051 Uiso calc PR 0.37(2) A 1
C C7' 0.4118(10) 0.7629(13) 0.7700(9) 0.045(4) Uani d PGU 0.37(2) A 1
H H7' 0.3894 0.6755 0.7517 0.053 Uiso calc PR 0.37(2) A 1
C C8' 0.3250(10) 1.1265(16) 0.8102(6) 0.044(4) Uani d PDU 0.37(2) A 1
C C9' 0.3000(18) 1.370(2) 0.8520(9) 0.089(6) Uani d PDU 0.37(2) A 1
H H9A 0.3206 1.4213 0.8892 0.134 Uiso calc PR 0.37(2) A 1
H H9B 0.2395 1.3392 0.8530 0.134 Uiso calc PR 0.37(2) A 1
H H9C 0.3033 1.4354 0.8179 0.134 Uiso calc PR 0.37(2) A 1
C C2 0.5130(6) 0.7982(9) 0.7892(6) 0.038(3) Uani d PGDU 0.63(2) A 2
C C3 0.5529(5) 0.9292(10) 0.8092(5) 0.040(2) Uani d PGU 0.63(2) A 2
H H3 0.6147 0.9365 0.8149 0.048 Uiso calc PR 0.63(2) A 2
C C4 0.5017(6) 1.0496(8) 0.8208(4) 0.038(2) Uani d PGU 0.63(2) A 2
H H4 0.5287 1.1382 0.8343 0.045 Uiso calc PR 0.63(2) A 2
C C5 0.4104(6) 1.0389(8) 0.8124(4) 0.038(2) Uani d PGDU 0.63(2) A 2
C C6 0.3704(5) 0.9079(10) 0.7924(5) 0.048(2) Uani d PGU 0.63(2) A 2
H H6 0.3086 0.9007 0.7868 0.058 Uiso calc PR 0.63(2) A 2
C C7 0.4217(6) 0.7875(8) 0.7808(5) 0.049(2) Uani d PGU 0.63(2) A 2
H H7 0.3946 0.6989 0.7673 0.059 Uiso calc PR 0.63(2) A 2
C C8 0.3511(8) 1.1648(11) 0.8214(6) 0.056(3) Uani d PDU 0.63(2) A 2
C C9 0.3485(10) 1.4244(12) 0.8527(5) 0.090(4) Uani d PDU 0.63(2) A 2
H H9D 0.3908 1.5029 0.8623 0.135 Uiso calc PR 0.63(2) A 2
H H9E 0.3154 1.4088 0.8867 0.135 Uiso calc PR 0.63(2) A 2
H H9F 0.3085 1.4510 0.8173 0.135 Uiso calc PR 0.63(2) A 2
C C10 0.6565(3) 0.4305(5) 0.76797(18) 0.0573(11) Uani d . 1 . .
H H10A 0.6037 0.4053 0.7868 0.069 Uiso calc R 1 . .
H H10B 0.6984 0.4793 0.7982 0.069 Uiso calc R 1 . .
C C11 0.6962(4) 0.2963(5) 0.7456(2) 0.0704(14) Uani d . 1 . .
H H11A 0.7156 0.2324 0.7794 0.106 Uiso calc R 1 . .
H H11B 0.7463 0.3230 0.7249 0.106 Uiso calc R 1 . .
H H11C 0.6529 0.2455 0.7177 0.106 Uiso calc R 1 . .
C C12 0.7980(2) 0.6873(3) 0.50055(14) 0.0311(7) Uani d . 1 . .
H H12 0.7828 0.7770 0.4764 0.037 Uiso calc R 1 . .
C C13 0.8649(2) 0.6042(4) 0.46714(16) 0.0396(8) Uani d . 1 . .
H H13A 0.8838 0.5153 0.4898 0.047 Uiso calc R 1 . .
H H13B 0.8367 0.5742 0.4272 0.047 Uiso calc R 1 . .
C C14 0.9450(3) 0.6986(5) 0.45969(18) 0.0503(10) Uani d . 1 . .
H H14A 0.9877 0.6407 0.4402 0.060 Uiso calc R 1 . .
H H14B 0.9270 0.7823 0.4334 0.060 Uiso calc R 1 . .
C C15 0.9878(2) 0.7542(5) 0.51997(18) 0.0476(9) Uani d . 1 . .
H H15A 1.0364 0.8201 0.5134 0.057 Uiso calc R 1 . .
H H15B 1.0125 0.6709 0.5442 0.057 Uiso calc R 1 . .
C C16 0.9228(3) 0.8361(4) 0.5550(2) 0.0465(10) Uani d . 1 . .
H H16A 0.9520 0.8631 0.5950 0.056 Uiso calc R 1 . .
H H16B 0.9039 0.9266 0.5334 0.056 Uiso calc R 1 . .
C C17 0.8428(2) 0.7412(4) 0.56204(15) 0.0367(8) Uani d . 1 . .
H H17A 0.8005 0.7981 0.5823 0.044 Uiso calc R 1 . .
H H17B 0.8610 0.6563 0.5876 0.044 Uiso calc R 1 . .
C C18 0.7123(2) 0.3951(3) 0.50597(15) 0.0342(7) Uani d . 1 . .
H H18 0.7442 0.3705 0.4711 0.041 Uiso calc R 1 . .
C C19 0.6249(3) 0.3130(3) 0.4994(2) 0.0492(10) Uani d . 1 . .
H H19A 0.5914 0.3379 0.4604 0.059 Uiso calc R 1 . .
H H19B 0.5904 0.3439 0.5315 0.059 Uiso calc R 1 . .
C C20 0.6394(4) 0.1470(4) 0.5030(3) 0.0688(15) Uani d . 1 . .
H H20A 0.5822 0.0977 0.5015 0.083 Uiso calc R 1 . .
H H20B 0.6673 0.1148 0.4678 0.083 Uiso calc R 1 . .
C C21 0.6969(3) 0.1017(4) 0.5605(3) 0.0744(15) Uani d . 1 . .
H H21A 0.6661 0.1232 0.5957 0.089 Uiso calc R 1 . .
H H21B 0.7077 -0.0043 0.5597 0.089 Uiso calc R 1 . .
C C22 0.7832(3) 0.1820(4) 0.5665(3) 0.0620(13) Uani d . 1 . .
H H22A 0.8166 0.1527 0.5335 0.074 Uiso calc R 1 . .
H H22B 0.8177 0.1551 0.6048 0.074 Uiso calc R 1 . .
C C23 0.7692(3) 0.3493(3) 0.56454(18) 0.0457(9) Uani d . 1 . .
H H23A 0.7404 0.3800 0.5995 0.055 Uiso calc R 1 . .
H H23B 0.8264 0.3988 0.5669 0.055 Uiso calc R 1 . .
C C24 0.6211(2) 0.6351(4) 0.43583(14) 0.0327(7) Uani d . 1 . .
H H24 0.5670 0.5761 0.4370 0.039 Uiso calc R 1 . .
C C25 0.6580(3) 0.5922(5) 0.37796(15) 0.0501(10) Uani d . 1 . .
H H25A 0.6714 0.4869 0.3786 0.060 Uiso calc R 1 . .
H H25B 0.7127 0.6461 0.3749 0.060 Uiso calc R 1 . .
C C26 0.5910(3) 0.6274(6) 0.32337(19) 0.0693(14) Uani d . 1 . .
H H26A 0.6165 0.6042 0.2862 0.083 Uiso calc R 1 . .
H H26B 0.5387 0.5658 0.3246 0.083 Uiso calc R 1 . .
C C27 0.5643(3) 0.7872(7) 0.3226(2) 0.0785(17) Uani d . 1 . .
H H27A 0.6157 0.8486 0.3178 0.094 Uiso calc R 1 . .
H H27B 0.5199 0.8052 0.2879 0.094 Uiso calc R 1 . .
C C28 0.5278(3) 0.8288(5) 0.3796(2) 0.0639(14) Uani d . 1 . .
H H28A 0.4729 0.7747 0.3822 0.077 Uiso calc R 1 . .
H H28B 0.5140 0.9339 0.3787 0.077 Uiso calc R 1 . .
C C29 0.5924(3) 0.7953(4) 0.43506(18) 0.0464(9) Uani d . 1 . .
H H29A 0.5648 0.8165 0.4716 0.056 Uiso calc R 1 . .
H H29B 0.6442 0.8587 0.4352 0.056 Uiso calc R 1 . .
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'
Au Au -2.0133 8.8022 '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_publ_flag
S1 Au P1 174.39(3) y
Au S1 C1 106.94(12) n
C18 P1 C24 106.50(16) ?
C18 P1 C12 108.35(15) ?
C24 P1 C12 106.36(15) ?
C18 P1 Au 111.97(11) ?
C24 P1 Au 110.02(11) ?
C12 P1 Au 113.28(10) ?
C8' O2' C9' 118.5(11) ?
C8 O2 C9 119.4(7) ?
C1 O3 C10 115.4(3) ?
C1 N1 C2' 119.8(10) ?
C1 N1 C2 119.0(6) ?
N1 C1 O3 120.7(3) ?
N1 C1 S1 125.1(3) ?
O3 C1 S1 114.2(2) ?
N1 C2' C3' 116.0(11) ?
N1 C2' C7' 124.0(11) ?
C3' C2' C7' 120.0 ?
C4' C3' C2' 120.0 ?
C4' C3' H3' 120.0 ?
C2' C3' H3' 120.0 ?
C3' C4' C5' 120.0 ?
C3' C4' H4' 120.0 ?
C5' C4' H4' 120.0 ?
C6' C5' C4' 120.0 ?
C6' C5' C8' 116.4(10) ?
C4' C5' C8' 123.4(10) ?
C5' C6' C7' 120.0 ?
C5' C6' H6' 120.0 ?
C7' C6' H6' 120.0 ?
C6' C7' C2' 120.0 ?
C6' C7' H7' 120.0 ?
C2' C7' H7' 120.0 ?
O1' C8' O2' 122.6(12) ?
O1' C8' C5' 124.5(14) ?
O2' C8' C5' 112.8(12) ?
C3 C2 C7 120.0 ?
C3 C2 N1 121.9(7) ?
C7 C2 N1 118.0(7) ?
C2 C3 C4 120.0 ?
C2 C3 H3 120.0 ?
C4 C3 H3 120.0 ?
C5 C4 C3 120.0 ?
C5 C4 H4 120.0 ?
C3 C4 H4 120.0 ?
C4 C5 C6 120.0 ?
C4 C5 C8 123.1(7) ?
C6 C5 C8 116.9(7) ?
C7 C6 C5 120.0 ?
C7 C6 H6 120.0 ?
C5 C6 H6 120.0 ?
C6 C7 C2 120.0 ?
C6 C7 H7 120.0 ?
C2 C7 H7 120.0 ?
O1 C8 O2 122.5(8) ?
O1 C8 C5 126.2(11) ?
O2 C8 C5 111.2(9) ?
O2 C9 H9D 109.5 ?
O2 C9 H9E 109.5 ?
H9D C9 H9E 109.5 ?
O2 C9 H9F 109.5 ?
H9D C9 H9F 109.5 ?
H9E C9 H9F 109.5 ?
O3 C10 C11 107.7(3) ?
O3 C10 H10A 110.2 ?
C11 C10 H10A 110.2 ?
O3 C10 H10B 110.2 ?
C11 C10 H10B 110.2 ?
H10A C10 H10B 108.5 ?
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 ?
C13 C12 C17 109.7(3) ?
C13 C12 P1 116.2(2) ?
C17 C12 P1 112.9(2) ?
C13 C12 H12 105.7 ?
C17 C12 H12 105.7 ?
P1 C12 H12 105.7 ?
C14 C13 C12 111.5(3) ?
C14 C13 H13A 109.3 ?
C12 C13 H13A 109.3 ?
C14 C13 H13B 109.3 ?
C12 C13 H13B 109.3 ?
H13A C13 H13B 108.0 ?
C15 C14 C13 111.2(3) ?
C15 C14 H14A 109.4 ?
C13 C14 H14A 109.4 ?
C15 C14 H14B 109.4 ?
C13 C14 H14B 109.4 ?
H14A C14 H14B 108.0 ?
C14 C15 C16 112.2(3) ?
C14 C15 H15A 109.2 ?
C16 C15 H15A 109.2 ?
C14 C15 H15B 109.2 ?
C16 C15 H15B 109.2 ?
H15A C15 H15B 107.9 ?
C17 C16 C15 110.8(3) ?
C17 C16 H16A 109.5 ?
C15 C16 H16A 109.5 ?
C17 C16 H16B 109.5 ?
C15 C16 H16B 109.5 ?
H16A C16 H16B 108.1 ?
C16 C17 C12 111.6(3) ?
C16 C17 H17A 109.3 ?
C12 C17 H17A 109.3 ?
C16 C17 H17B 109.3 ?
C12 C17 H17B 109.3 ?
H17A C17 H17B 108.0 ?
C19 C18 C23 110.5(3) ?
C19 C18 P1 110.0(2) ?
C23 C18 P1 110.0(2) ?
C19 C18 H18 108.8 ?
C23 C18 H18 108.8 ?
P1 C18 H18 108.8 ?
C18 C19 C20 111.1(4) ?
C18 C19 H19A 109.4 ?
C20 C19 H19A 109.4 ?
C18 C19 H19B 109.4 ?
C20 C19 H19B 109.4 ?
H19A C19 H19B 108.0 ?
C21 C20 C19 112.2(4) ?
C21 C20 H20A 109.2 ?
C19 C20 H20A 109.2 ?
C21 C20 H20B 109.2 ?
C19 C20 H20B 109.2 ?
H20A C20 H20B 107.9 ?
C22 C21 C20 110.9(4) ?
C22 C21 H21A 109.5 ?
C20 C21 H21A 109.5 ?
C22 C21 H21B 109.5 ?
C20 C21 H21B 109.5 ?
H21A C21 H21B 108.1 ?
C21 C22 C23 111.3(4) ?
C21 C22 H22A 109.4 ?
C23 C22 H22A 109.4 ?
C21 C22 H22B 109.4 ?
C23 C22 H22B 109.4 ?
H22A C22 H22B 108.0 ?
C18 C23 C22 110.8(4) ?
C18 C23 H23A 109.5 ?
C22 C23 H23A 109.5 ?
C18 C23 H23B 109.5 ?
C22 C23 H23B 109.5 ?
H23A C23 H23B 108.1 ?
C25 C24 C29 111.9(3) ?
C25 C24 P1 115.1(3) ?
C29 C24 P1 110.5(2) ?
C25 C24 H24 106.2 ?
C29 C24 H24 106.2 ?
P1 C24 H24 106.2 ?
C24 C25 C26 109.8(3) ?
C24 C25 H25A 109.7 ?
C26 C25 H25A 109.7 ?
C24 C25 H25B 109.7 ?
C26 C25 H25B 109.7 ?
H25A C25 H25B 108.2 ?
C27 C26 C25 111.5(4) ?
C27 C26 H26A 109.3 ?
C25 C26 H26A 109.3 ?
C27 C26 H26B 109.3 ?
C25 C26 H26B 109.3 ?
H26A C26 H26B 108.0 ?
C28 C27 C26 111.2(4) ?
C28 C27 H27A 109.4 ?
C26 C27 H27A 109.4 ?
C28 C27 H27B 109.4 ?
C26 C27 H27B 109.4 ?
H27A C27 H27B 108.0 ?
C27 C28 C29 111.5(4) ?
C27 C28 H28A 109.3 ?
C29 C28 H28A 109.3 ?
C27 C28 H28B 109.3 ?
C29 C28 H28B 109.3 ?
H28A C28 H28B 108.0 ?
C28 C29 C24 111.1(3) ?
C28 C29 H29A 109.4 ?
C24 C29 H29A 109.4 ?
C28 C29 H29B 109.4 ?
C24 C29 H29B 109.4 ?
H29A C29 H29B 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au S1 2.2954(9) y
Au P1 2.2638(8) y
S1 C1 1.749(4) n
P1 C18 1.827(3) ?
P1 C24 1.842(3) ?
P1 C12 1.842(3) ?
O1' C8' 1.174(14) ?
O2' C8' 1.330(13) ?
O2' C9' 1.523(10) ?
O1 C8 1.188(12) ?
O2 C8 1.333(12) ?
O2 C9 1.522(8) ?
O3 C1 1.357(4) ?
O3 C10 1.455(4) ?
N1 C1 1.260(5) n
N1 C2' 1.383(6) ?
N1 C2 1.429(5) ?
C2' C3' 1.3900 ?
C2' C7' 1.3900 ?
C3' C4' 1.3900 ?
C3' H3' 0.9400 ?
C4' C5' 1.3900 ?
C4' H4' 0.9400 ?
C5' C6' 1.3900 ?
C5' C8' 1.466(9) ?
C6' C7' 1.3900 ?
C6' H6' 0.9400 ?
C7' H7' 0.9400 ?
C9' H9A 0.9700 ?
C9' H9B 0.9700 ?
C9' H9C 0.9700 ?
C2 C3 1.3900 ?
C2 C7 1.3900 ?
C3 C4 1.3900 ?
C3 H3 0.9400 ?
C4 C5 1.3900 ?
C4 H4 0.9400 ?
C5 C6 1.3900 ?
C5 C8 1.490(8) ?
C6 C7 1.3900 ?
C6 H6 0.9400 ?
C7 H7 0.9400 ?
C9 H9D 0.9700 ?
C9 H9E 0.9700 ?
C9 H9F 0.9700 ?
C10 C11 1.478(6) ?
C10 H10A 0.9800 ?
C10 H10B 0.9800 ?
C11 H11A 0.9700 ?
C11 H11B 0.9700 ?
C11 H11C 0.9700 ?
C12 C13 1.534(4) ?
C12 C17 1.537(5) ?
C12 H12 0.9900 ?
C13 C14 1.522(5) ?
C13 H13A 0.9800 ?
C13 H13B 0.9800 ?
C14 C15 1.509(6) ?
C14 H14A 0.9800 ?
C14 H14B 0.9800 ?
C15 C16 1.528(5) ?
C15 H15A 0.9800 ?
C15 H15B 0.9800 ?
C16 C17 1.522(5) ?
C16 H16A 0.9800 ?
C16 H16B 0.9800 ?
C17 H17A 0.9800 ?
C17 H17B 0.9800 ?
C18 C19 1.523(5) ?
C18 C23 1.537(5) ?
C18 H18 0.9900 ?
C19 C20 1.529(4) ?
C19 H19A 0.9800 ?
C19 H19B 0.9800 ?
C20 C21 1.522(8) ?
C20 H20A 0.9800 ?
C20 H20B 0.9800 ?
C21 C22 1.501(7) ?
C21 H21A 0.9800 ?
C21 H21B 0.9800 ?
C22 C23 1.539(4) ?
C22 H22A 0.9800 ?
C22 H22B 0.9800 ?
C23 H23A 0.9800 ?
C23 H23B 0.9800 ?
C24 C25 1.518(5) ?
C24 C29 1.523(5) ?
C24 H24 0.9900 ?
C25 C26 1.527(6) ?
C25 H25A 0.9800 ?
C25 H25B 0.9800 ?
C26 C27 1.511(7) ?
C26 H26A 0.9800 ?
C26 H26B 0.9800 ?
C27 C28 1.497(7) ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C28 C29 1.518(6) ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C25 H25a O1 4_675 0.98 2.65 3.363(14) 130 y
C16 H16a O2 2_646 0.98 2.67 3.427(10) 134 y
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
C2' N1 C1 O3 -170.1(9)
C2 N1 C1 O3 178.0(6)
C2' N1 C1 S1 10.3(10)
C2 N1 C1 S1 -1.6(7)
C10 O3 C1 N1 2.5(5)
C10 O3 C1 S1 -177.8(3)
Au S1 C1 N1 173.3(3)
Au S1 C1 O3 -6.3(3)
C1 N1 C2' C3' -105.7(11)
C2 N1 C2' C3' -17(7)
C1 N1 C2' C7' 73.4(14)
C2 N1 C2' C7' 162(9)
N1 C2' C3' C4' 179.1(18)
C7' C2' C3' C4' 0.0
C2' C3' C4' C5' 0.0
C3' C4' C5' C6' 0.0
C3' C4' C5' C8' -174.9(16)
C4' C5' C6' C7' 0.0
C8' C5' C6' C7' 175.3(15)
C5' C6' C7' C2' 0.0
N1 C2' C7' C6' -179(2)
C3' C2' C7' C6' 0.0
C9' O2' C8' O1' -0.1(3)
C9' O2' C8' C5' 178.0(15)
C6' C5' C8' O1' -13.0(17)
C4' C5' C8' O1' 162.1(12)
C6' C5' C8' O2' 168.9(9)
C4' C5' C8' O2' -15.9(15)
C1 N1 C2 C3 -93.0(8)
C2' N1 C2 C3 170(9)
C1 N1 C2 C7 89.7(8)
C2' N1 C2 C7 -8(8)
C7 C2 C3 C4 0.0
N1 C2 C3 C4 -177.2(11)
C2 C3 C4 C5 0.0
C3 C4 C5 C6 0.0
C3 C4 C5 C8 -177.3(10)
C4 C5 C6 C7 0.0
C8 C5 C6 C7 177.5(9)
C5 C6 C7 C2 0.0
C3 C2 C7 C6 0.0
N1 C2 C7 C6 177.3(10)
C9 O2 C8 O1 2.3(16)
C9 O2 C8 C5 -179.1(8)
C4 C5 C8 O1 176.3(12)
C6 C5 C8 O1 -1.1(16)
C4 C5 C8 O2 -2.1(12)
C6 C5 C8 O2 -179.5(7)
C1 O3 C10 C11 170.2(4)
C18 P1 C12 C13 28.9(3)
C24 P1 C12 C13 -85.3(3)
Au P1 C12 C13 153.7(2)
C18 P1 C12 C17 -99.2(3)
C24 P1 C12 C17 146.7(2)
Au P1 C12 C17 25.7(3)
C17 C12 C13 C14 -56.3(4)
P1 C12 C13 C14 174.1(3)
C12 C13 C14 C15 56.0(4)
C13 C14 C15 C16 -54.8(5)
C14 C15 C16 C17 54.6(5)
C15 C16 C17 C12 -55.4(4)
C13 C12 C17 C16 56.3(4)
P1 C12 C17 C16 -172.3(2)
C24 P1 C18 C19 -56.0(3)
C12 P1 C18 C19 -170.1(3)
Au P1 C18 C19 64.3(3)
C24 P1 C18 C23 -178.0(3)
C12 P1 C18 C23 67.9(3)
Au P1 C18 C23 -57.7(3)
C23 C18 C19 C20 -54.8(5)
P1 C18 C19 C20 -176.5(3)
C18 C19 C20 C21 54.9(6)
C19 C20 C21 C22 -55.4(6)
C20 C21 C22 C23 56.1(6)
C19 C18 C23 C22 55.9(4)
P1 C18 C23 C22 177.6(3)
C21 C22 C23 C18 -56.9(5)
C18 P1 C24 C25 -58.4(3)
C12 P1 C24 C25 57.0(3)
Au P1 C24 C25 -180.0(3)
C18 P1 C24 C29 173.6(3)
C12 P1 C24 C29 -71.0(3)
Au P1 C24 C29 52.0(3)
C29 C24 C25 C26 -54.9(5)
P1 C24 C25 C26 177.8(3)
C24 C25 C26 C27 56.0(5)
C25 C26 C27 C28 -57.1(5)
C26 C27 C28 C29 56.0(5)
C27 C28 C29 C24 -54.7(5)
C25 C24 C29 C28 54.6(5)
P1 C24 C29 C28 -175.7(3)
