#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/24/2232411.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_2232411
loop_
_publ_author_name
'Guzei, Ilia A.'
'Spencer, Lara C.'
'Lillywhite, Stacy'
'Darkwa, James'
_publ_section_title
;
 (μ-Piperazine-1,4-dicarbodithioato-κ⁴S¹,S^1'^:S⁴,S^4'^)bis[bis(triphenylphosphane-κP)gold(I)]
 chloroform disolvate
;
_journal_coeditor_code           NG5253
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1629
_journal_page_last               m1630
_journal_paper_doi               10.1107/S1600536811044229
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Au2 (C6 H8 N2 S4) (C18 H15 P)4], 2C H Cl3'
_chemical_formula_moiety         'C78 H68 Au2 N2 P4 S4, 2(C H Cl3)'
_chemical_formula_sum            'C80 H70 Au2 Cl6 N2 P4 S4'
_chemical_formula_weight         1918.13
_chemical_name_systematic
;
(μ-Piperazine-1,4-dicarbodithioato-
κ⁴S¹,S^1'^:S⁴,S^4'^)
bis[bis(triphenylphosphane-κP)gold(I)] chloroform disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                119.572(2)
_cell_angle_beta                 101.544(2)
_cell_angle_gamma                96.039(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8455(17)
_cell_length_b                   13.2879(10)
_cell_length_c                   13.4197(9)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6517
_cell_measurement_theta_min      3.6156
_cell_volume                     1895.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL(Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and modiCIFer
(Guzei, 2007)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008), FCF_filter (Guzei, 2007) and INSerter
(Guzei, 2007)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '0.50° ω and 0.5 ° φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30338
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         72.25
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    11.304
_exptl_absorpt_correction_T_max  0.1398
_exptl_absorpt_correction_T_min  0.0833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.398
_refine_diff_density_min         -1.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+3.5159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                7080
_reflns_number_total             7089
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng5253.cif
_cod_data_source_block           I
_cod_database_code               2232411
_cod_database_fobs_code          2232411
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
Au Au1 0.234436(10) 0.776500(10) 0.653197(10) 0.01426(6) Uani d . 1 1
S S1 0.25387(6) 0.94442(7) 0.88645(7) 0.01770(16) Uani d . 1 1
S S2 0.04873(6) 0.82819(7) 0.68645(7) 0.01689(16) Uani d . 1 1
P P1 0.24564(7) 0.61270(7) 0.67150(7) 0.01428(16) Uani d . 1 1
P P2 0.32654(7) 0.86933(7) 0.57904(7) 0.01350(16) Uani d . 1 1
N N1 0.0585(2) 0.9761(2) 0.9150(2) 0.0168(5) Uani d . 1 1
C C1 0.1155(3) 0.9217(3) 0.8365(3) 0.0156(6) Uani d . 1 1
C C2 0.1115(3) 1.0645(3) 1.0418(3) 0.0195(7) Uani d . 1 1
H H2AB 0.1051 1.1446 1.0584 0.023 Uiso calc R 1 1
H H2AA 0.1903 1.0655 1.0614 0.023 Uiso calc R 1 1
C C3 0.0590(3) 1.0359(3) 1.1199(3) 0.0192(7) Uani d . 1 1
H H3AA 0.0737 0.9608 1.1113 0.023 Uiso calc R 1 1
H H3AB 0.0913 1.1005 1.2050 0.023 Uiso calc R 1 1
C C4 0.3628(3) 0.6456(3) 0.7941(3) 0.0183(7) Uani d . 1 1
C C5 0.4568(3) 0.7301(3) 0.8254(3) 0.0215(7) Uani d . 1 1
H H5AA 0.4581 0.7723 0.7854 0.026 Uiso calc R 1 1
C C6 0.5488(3) 0.7527(4) 0.9152(3) 0.0285(8) Uani d . 1 1
H H6AA 0.6130 0.8098 0.9357 0.034 Uiso calc R 1 1
C C7 0.5471(3) 0.6927(4) 0.9744(3) 0.0311(9) Uani d . 1 1
H H7AA 0.6101 0.7085 1.0357 0.037 Uiso calc R 1 1
C C8 0.4537(3) 0.6093(4) 0.9447(3) 0.0301(8) Uani d . 1 1
H H8AA 0.4526 0.5687 0.9863 0.036 Uiso calc R 1 1
C C9 0.3620(3) 0.5849(3) 0.8550(3) 0.0238(7) Uani d . 1 1
H H9AA 0.2985 0.5270 0.8346 0.029 Uiso calc R 1 1
C C10 0.2675(3) 0.4871(3) 0.5424(3) 0.0159(6) Uani d . 1 1
C C11 0.3632(3) 0.4487(3) 0.5474(3) 0.0203(7) Uani d . 1 1
H H11A 0.4171 0.4825 0.6223 0.024 Uiso calc R 1 1
C C12 0.3813(3) 0.3601(3) 0.4429(3) 0.0245(7) Uani d . 1 1
H H12A 0.4475 0.3346 0.4470 0.029 Uiso calc R 1 1
C C13 0.3025(3) 0.3101(3) 0.3339(3) 0.0229(7) Uani d . 1 1
H H13A 0.3145 0.2498 0.2631 0.027 Uiso calc R 1 1
C C14 0.2067(3) 0.3477(3) 0.3280(3) 0.0215(7) Uani d . 1 1
H H14A 0.1527 0.3128 0.2530 0.026 Uiso calc R 1 1
C C15 0.1887(3) 0.4362(3) 0.4311(3) 0.0190(7) Uani d . 1 1
H H15A 0.1228 0.4624 0.4262 0.023 Uiso calc R 1 1
C C16 0.1298(3) 0.5531(3) 0.7022(3) 0.0168(6) Uani d . 1 1
C C17 0.0658(3) 0.4376(3) 0.6282(3) 0.0187(7) Uani d . 1 1
H H17A 0.0823 0.3836 0.5574 0.022 Uiso calc R 1 1
C C18 -0.0229(3) 0.4005(3) 0.6578(3) 0.0236(7) Uani d . 1 1
H H18A -0.0670 0.3215 0.6065 0.028 Uiso calc R 1 1
C C19 -0.0467(3) 0.4788(3) 0.7617(3) 0.0243(7) Uani d . 1 1
H H19A -0.1067 0.4534 0.7820 0.029 Uiso calc R 1 1
C C20 0.0174(3) 0.5941(3) 0.8355(3) 0.0248(7) Uani d . 1 1
H H20A 0.0017 0.6474 0.9072 0.030 Uiso calc R 1 1
C C21 0.1042(3) 0.6322(3) 0.8060(3) 0.0204(7) Uani d . 1 1
H H21A 0.1464 0.7121 0.8561 0.025 Uiso calc R 1 1
C C22 0.2798(3) 0.9894(3) 0.5672(3) 0.0169(6) Uani d . 1 1
C C23 0.1719(3) 0.9678(3) 0.5049(3) 0.0218(7) Uani d . 1 1
H H23A 0.1233 0.8929 0.4726 0.026 Uiso calc R 1 1
C C24 0.1338(3) 1.0550(3) 0.4894(3) 0.0269(8) Uani d . 1 1
H H24A 0.0604 1.0382 0.4438 0.032 Uiso calc R 1 1
C C25 0.2025(3) 1.1658(3) 0.5399(3) 0.0262(8) Uani d . 1 1
H H25A 0.1764 1.2252 0.5293 0.031 Uiso calc R 1 1
C C26 0.3099(3) 1.1904(3) 0.6063(3) 0.0242(7) Uani d . 1 1
H H26A 0.3567 1.2672 0.6431 0.029 Uiso calc R 1 1
C C27 0.3491(3) 1.1018(3) 0.6189(3) 0.0207(7) Uani d . 1 1
H H27A 0.4230 1.1181 0.6628 0.025 Uiso calc R 1 1
C C28 0.4678(3) 0.9384(3) 0.6736(3) 0.0157(6) Uani d . 1 1
C C29 0.4856(3) 1.0177(3) 0.7967(3) 0.0187(7) Uani d . 1 1
H H29A 0.4249 1.0341 0.8276 0.022 Uiso calc R 1 1
C C30 0.5910(3) 1.0720(3) 0.8732(3) 0.0214(7) Uani d . 1 1
H H30A 0.6027 1.1262 0.9563 0.026 Uiso calc R 1 1
C C31 0.6797(3) 1.0473(3) 0.8284(3) 0.0208(7) Uani d . 1 1
H H31A 0.7520 1.0844 0.8812 0.025 Uiso calc R 1 1
C C32 0.6637(3) 0.9691(3) 0.7077(3) 0.0206(7) Uani d . 1 1
H H32A 0.7247 0.9524 0.6776 0.025 Uiso calc R 1 1
C C33 0.5574(3) 0.9145(3) 0.6298(3) 0.0177(6) Uani d . 1 1
H H33A 0.5464 0.8610 0.5467 0.021 Uiso calc R 1 1
C C34 0.3386(3) 0.7666(3) 0.4312(3) 0.0154(6) Uani d . 1 1
C C35 0.3435(3) 0.7995(3) 0.3476(3) 0.0205(7) Uani d . 1 1
H H35A 0.3372 0.8769 0.3657 0.025 Uiso calc R 1 1
C C36 0.3575(3) 0.7189(3) 0.2381(3) 0.0247(7) Uani d . 1 1
H H36A 0.3597 0.7410 0.1810 0.030 Uiso calc R 1 1
C C37 0.3683(3) 0.6067(3) 0.2119(3) 0.0220(7) Uani d . 1 1
H H37A 0.3790 0.5524 0.1374 0.026 Uiso calc R 1 1
C C38 0.3635(3) 0.5729(3) 0.2941(3) 0.0220(7) Uani d . 1 1
H H38A 0.3715 0.4960 0.2763 0.026 Uiso calc R 1 1
C C39 0.3470(3) 0.6526(3) 0.4026(3) 0.0184(7) Uani d . 1 1
H H39A 0.3413 0.6288 0.4578 0.022 Uiso calc R 1 1
Cl Cl1 0.15739(10) 0.41053(9) 0.95175(11) 0.0451(3) Uani d . 1 1
Cl Cl2 0.14677(11) 0.15846(10) 0.81701(11) 0.0455(3) Uani d . 1 1
Cl Cl3 -0.05265(9) 0.24127(10) 0.82114(9) 0.0383(2) Uani d . 1 1
C C40 0.0848(3) 0.2721(4) 0.8232(4) 0.0305(8) Uani d . 1 1
H H40A 0.0863 0.2762 0.7511 0.037 Uiso calc R 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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'
P P 0.2955 0.4335 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Au1 P1 . . 134.65(3) yes
P2 Au1 S2 . . 116.81(3) yes
P1 Au1 S2 . . 107.10(3) yes
P2 Au1 S1 . . 107.34(3) yes
P1 Au1 S1 . . 99.39(3) yes
S2 Au1 S1 . . 67.03(2) yes
C1 S1 Au1 . . 84.64(11) ?
C1 S2 Au1 . . 88.55(12) ?
C10 P1 C4 . . 103.04(16) ?
C10 P1 C16 . . 106.19(15) ?
C4 P1 C16 . . 103.85(15) ?
C10 P1 Au1 . . 113.94(10) ?
C4 P1 Au1 . . 112.18(11) ?
C16 P1 Au1 . . 116.33(11) ?
C34 P2 C28 . . 104.10(15) ?
C34 P2 C22 . . 104.72(15) ?
C28 P2 C22 . . 103.69(15) ?
C34 P2 Au1 . . 113.39(11) ?
C28 P2 Au1 . . 109.59(10) ?
C22 P2 Au1 . . 119.85(11) ?
C1 N1 C3 . 2_577 123.8(3) ?
C1 N1 C2 . . 122.7(3) ?
C3 N1 C2 2_577 . 113.0(3) ?
N1 C1 S1 . . 120.2(2) ?
N1 C1 S2 . . 120.3(3) ?
S1 C1 S2 . . 119.56(19) ?
N1 C2 C3 . . 110.7(3) ?
N1 C2 H2AB . . 109.5 ?
C3 C2 H2AB . . 109.5 ?
N1 C2 H2AA . . 109.5 ?
C3 C2 H2AA . . 109.5 ?
H2AB C2 H2AA . . 108.1 ?
N1 C3 C2 2_577 . 110.2(3) ?
N1 C3 H3AA 2_577 . 109.6 ?
C2 C3 H3AA . . 109.6 ?
N1 C3 H3AB 2_577 . 109.6 ?
C2 C3 H3AB . . 109.6 ?
H3AA C3 H3AB . . 108.1 ?
C5 C4 C9 . . 119.1(3) ?
C5 C4 P1 . . 119.3(3) ?
C9 C4 P1 . . 121.6(3) ?
C6 C5 C4 . . 120.2(3) ?
C6 C5 H5AA . . 119.9 ?
C4 C5 H5AA . . 119.9 ?
C7 C6 C5 . . 120.2(4) ?
C7 C6 H6AA . . 119.9 ?
C5 C6 H6AA . . 119.9 ?
C6 C7 C8 . . 120.0(4) ?
C6 C7 H7AA . . 120.0 ?
C8 C7 H7AA . . 120.0 ?
C9 C8 C7 . . 120.5(4) ?
C9 C8 H8AA . . 119.8 ?
C7 C8 H8AA . . 119.8 ?
C8 C9 C4 . . 119.9(4) ?
C8 C9 H9AA . . 120.0 ?
C4 C9 H9AA . . 120.0 ?
C11 C10 C15 . . 119.0(3) ?
C11 C10 P1 . . 122.6(3) ?
C15 C10 P1 . . 118.0(3) ?
C10 C11 C12 . . 120.6(3) ?
C10 C11 H11A . . 119.7 ?
C12 C11 H11A . . 119.7 ?
C13 C12 C11 . . 119.8(3) ?
C13 C12 H12A . . 120.1 ?
C11 C12 H12A . . 120.1 ?
C14 C13 C12 . . 120.1(3) ?
C14 C13 H13A . . 120.0 ?
C12 C13 H13A . . 120.0 ?
C13 C14 C15 . . 120.4(3) ?
C13 C14 H14A . . 119.8 ?
C15 C14 H14A . . 119.8 ?
C14 C15 C10 . . 120.1(3) ?
C14 C15 H15A . . 120.0 ?
C10 C15 H15A . . 120.0 ?
C17 C16 C21 . . 119.4(3) ?
C17 C16 P1 . . 124.1(3) ?
C21 C16 P1 . . 116.5(3) ?
C16 C17 C18 . . 120.1(3) ?
C16 C17 H17A . . 120.0 ?
C18 C17 H17A . . 120.0 ?
C19 C18 C17 . . 120.2(3) ?
C19 C18 H18A . . 119.9 ?
C17 C18 H18A . . 119.9 ?
C20 C19 C18 . . 119.6(3) ?
C20 C19 H19A . . 120.2 ?
C18 C19 H19A . . 120.2 ?
C21 C20 C19 . . 120.6(3) ?
C21 C20 H20A . . 119.7 ?
C19 C20 H20A . . 119.7 ?
C20 C21 C16 . . 120.1(3) ?
C20 C21 H21A . . 120.0 ?
C16 C21 H21A . . 120.0 ?
C23 C22 C27 . . 119.1(3) ?
C23 C22 P2 . . 118.6(3) ?
C27 C22 P2 . . 122.3(3) ?
C22 C23 C24 . . 120.6(3) ?
C22 C23 H23A . . 119.7 ?
C24 C23 H23A . . 119.7 ?
C25 C24 C23 . . 120.2(4) ?
C25 C24 H24A . . 119.9 ?
C23 C24 H24A . . 119.9 ?
C24 C25 C26 . . 119.9(3) ?
C24 C25 H25A . . 120.1 ?
C26 C25 H25A . . 120.1 ?
C25 C26 C27 . . 119.9(3) ?
C25 C26 H26A . . 120.0 ?
C27 C26 H26A . . 120.0 ?
C26 C27 C22 . . 120.2(3) ?
C26 C27 H27A . . 119.9 ?
C22 C27 H27A . . 119.9 ?
C33 C28 C29 . . 119.1(3) ?
C33 C28 P2 . . 123.2(3) ?
C29 C28 P2 . . 117.7(3) ?
C30 C29 C28 . . 120.4(3) ?
C30 C29 H29A . . 119.8 ?
C28 C29 H29A . . 119.8 ?
C29 C30 C31 . . 119.9(3) ?
C29 C30 H30A . . 120.0 ?
C31 C30 H30A . . 120.0 ?
C32 C31 C30 . . 120.5(3) ?
C32 C31 H31A . . 119.8 ?
C30 C31 H31A . . 119.8 ?
C31 C32 C33 . . 119.9(3) ?
C31 C32 H32A . . 120.0 ?
C33 C32 H32A . . 120.0 ?
C28 C33 C32 . . 120.2(3) ?
C28 C33 H33A . . 119.9 ?
C32 C33 H33A . . 119.9 ?
C39 C34 C35 . . 119.2(3) ?
C39 C34 P2 . . 118.2(2) ?
C35 C34 P2 . . 122.6(2) ?
C36 C35 C34 . . 120.0(3) ?
C36 C35 H35A . . 120.0 ?
C34 C35 H35A . . 120.0 ?
C37 C36 C35 . . 120.2(3) ?
C37 C36 H36A . . 119.9 ?
C35 C36 H36A . . 119.9 ?
C36 C37 C38 . . 120.3(3) ?
C36 C37 H37A . . 119.8 ?
C38 C37 H37A . . 119.8 ?
C37 C38 C39 . . 119.5(3) ?
C37 C38 H38A . . 120.2 ?
C39 C38 H38A . . 120.2 ?
C34 C39 C38 . . 120.7(3) ?
C34 C39 H39A . . 119.6 ?
C38 C39 H39A . . 119.6 ?
Cl2 C40 Cl1 . . 110.6(2) ?
Cl2 C40 Cl3 . . 110.7(2) ?
Cl1 C40 Cl3 . . 110.3(2) ?
Cl2 C40 H40A . . 108.4 ?
Cl1 C40 H40A . . 108.4 ?
Cl3 C40 H40A . . 108.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P2 . 2.2994(8) yes
Au1 P1 . 2.3233(8) yes
Au1 S2 . 2.6133(8) yes
Au1 S1 . 2.7414(8) yes
S1 C1 . 1.706(3) ?
S2 C1 . 1.718(3) ?
P1 C10 . 1.818(3) ?
P1 C4 . 1.823(4) ?
P1 C16 . 1.825(3) ?
P2 C34 . 1.822(3) ?
P2 C28 . 1.823(3) ?
P2 C22 . 1.829(3) ?
N1 C1 . 1.354(4) ?
N1 C3 2_577 1.454(4) ?
N1 C2 . 1.460(4) ?
C2 C3 . 1.524(5) ?
C2 H2AB . 0.9900 ?
C2 H2AA . 0.9900 ?
C3 N1 2_577 1.454(4) ?
C3 H3AA . 0.9900 ?
C3 H3AB . 0.9900 ?
C4 C5 . 1.393(5) ?
C4 C9 . 1.405(5) ?
C5 C6 . 1.392(5) ?
C5 H5AA . 0.9500 ?
C6 C7 . 1.378(6) ?
C6 H6AA . 0.9500 ?
C7 C8 . 1.386(6) ?
C7 H7AA . 0.9500 ?
C8 C9 . 1.380(5) ?
C8 H8AA . 0.9500 ?
C9 H9AA . 0.9500 ?
C10 C11 . 1.381(5) ?
C10 C15 . 1.403(5) ?
C11 C12 . 1.402(5) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.382(5) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.378(5) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.390(5) ?
C14 H14A . 0.9500 ?
C15 H15A . 0.9500 ?
C16 C17 . 1.386(5) ?
C16 C21 . 1.402(5) ?
C17 C18 . 1.398(5) ?
C17 H17A . 0.9500 ?
C18 C19 . 1.388(6) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.384(5) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.383(5) ?
C20 H20A . 0.9500 ?
C21 H21A . 0.9500 ?
C22 C23 . 1.386(5) ?
C22 C27 . 1.398(5) ?
C23 C24 . 1.393(5) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.382(6) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.389(6) ?
C25 H25A . 0.9500 ?
C26 C27 . 1.397(5) ?
C26 H26A . 0.9500 ?
C27 H27A . 0.9500 ?
C28 C33 . 1.392(5) ?
C28 C29 . 1.403(5) ?
C29 C30 . 1.385(5) ?
C29 H29A . 0.9500 ?
C30 C31 . 1.387(5) ?
C30 H30A . 0.9500 ?
C31 C32 . 1.381(5) ?
C31 H31A . 0.9500 ?
C32 C33 . 1.397(5) ?
C32 H32A . 0.9500 ?
C33 H33A . 0.9500 ?
C34 C39 . 1.390(5) ?
C34 C35 . 1.400(5) ?
C35 C36 . 1.390(5) ?
C35 H35A . 0.9500 ?
C36 C37 . 1.383(5) ?
C36 H36A . 0.9500 ?
C37 C38 . 1.389(5) ?
C37 H37A . 0.9500 ?
C38 C39 . 1.392(5) ?
C38 H38A . 0.9500 ?
C39 H39A . 0.9500 ?
Cl1 C40 . 1.758(4) ?
Cl2 C40 . 1.754(4) ?
Cl3 C40 . 1.762(4) ?
C40 H40A . 1.0000 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
P2 Au1 S1 C1 . . 115.18(11)
P1 Au1 S1 C1 . . -101.89(11)
S2 Au1 S1 C1 . . 2.79(11)
P2 Au1 S2 C1 . . -101.30(11)
P1 Au1 S2 C1 . . 90.39(11)
S1 Au1 S2 C1 . . -2.76(11)
P2 Au1 P1 C10 . . -40.63(13)
S2 Au1 P1 C10 . . 124.64(13)
S1 Au1 P1 C10 . . -166.64(13)
P2 Au1 P1 C4 . . 75.96(12)
S2 Au1 P1 C4 . . -118.77(12)
S1 Au1 P1 C4 . . -50.05(12)
P2 Au1 P1 C16 . . -164.70(12)
S2 Au1 P1 C16 . . 0.57(13)
S1 Au1 P1 C16 . . 69.29(13)
P1 Au1 P2 C34 . . 48.64(13)
S2 Au1 P2 C34 . . -115.56(12)
S1 Au1 P2 C34 . . 171.92(12)
P1 Au1 P2 C28 . . -67.20(12)
S2 Au1 P2 C28 . . 128.61(11)
S1 Au1 P2 C28 . . 56.08(11)
P1 Au1 P2 C22 . . 173.21(13)
S2 Au1 P2 C22 . . 9.01(13)
S1 Au1 P2 C22 . . -63.52(13)
C3 N1 C1 S1 2_577 . 178.5(2)
C2 N1 C1 S1 . . 6.3(4)
C3 N1 C1 S2 2_577 . -2.2(4)
C2 N1 C1 S2 . . -174.4(2)
Au1 S1 C1 N1 . . 174.8(3)
Au1 S1 C1 S2 . . -4.50(17)
Au1 S2 C1 N1 . . -174.6(3)
Au1 S2 C1 S1 . . 4.70(18)
C1 N1 C2 C3 . . -131.2(3)
C3 N1 C2 C3 2_577 . 55.8(4)
N1 C2 C3 N1 . 2_577 -54.2(4)
C10 P1 C4 C5 . . 92.7(3)
C16 P1 C4 C5 . . -156.7(3)
Au1 P1 C4 C5 . . -30.2(3)
C10 P1 C4 C9 . . -85.0(3)
C16 P1 C4 C9 . . 25.6(3)
Au1 P1 C4 C9 . . 152.0(3)
C9 C4 C5 C6 . . 0.6(5)
P1 C4 C5 C6 . . -177.2(3)
C4 C5 C6 C7 . . -0.7(5)
C5 C6 C7 C8 . . 0.1(6)
C6 C7 C8 C9 . . 0.6(6)
C7 C8 C9 C4 . . -0.6(6)
C5 C4 C9 C8 . . 0.0(5)
P1 C4 C9 C8 . . 177.8(3)
C4 P1 C10 C11 . . -8.8(3)
C16 P1 C10 C11 . . -117.7(3)
Au1 P1 C10 C11 . . 113.0(3)
C4 P1 C10 C15 . . 178.2(3)
C16 P1 C10 C15 . . 69.4(3)
Au1 P1 C10 C15 . . -60.0(3)
C15 C10 C11 C12 . . 0.0(5)
P1 C10 C11 C12 . . -172.9(3)
C10 C11 C12 C13 . . -0.5(5)
C11 C12 C13 C14 . . 0.3(5)
C12 C13 C14 C15 . . 0.3(5)
C13 C14 C15 C10 . . -0.8(5)
C11 C10 C15 C14 . . 0.7(5)
P1 C10 C15 C14 . . 173.9(3)
C10 P1 C16 C17 . . -7.7(3)
C4 P1 C16 C17 . . -116.0(3)
Au1 P1 C16 C17 . . 120.2(3)
C10 P1 C16 C21 . . 174.0(3)
C4 P1 C16 C21 . . 65.7(3)
Au1 P1 C16 C21 . . -58.0(3)
C21 C16 C17 C18 . . -0.4(5)
P1 C16 C17 C18 . . -178.6(3)
C16 C17 C18 C19 . . -0.6(5)
C17 C18 C19 C20 . . 0.4(5)
C18 C19 C20 C21 . . 0.7(5)
C19 C20 C21 C16 . . -1.7(5)
C17 C16 C21 C20 . . 1.6(5)
P1 C16 C21 C20 . . 179.9(3)
C34 P2 C22 C23 . . 74.3(3)
C28 P2 C22 C23 . . -176.8(3)
Au1 P2 C22 C23 . . -54.3(3)
C34 P2 C22 C27 . . -105.8(3)
C28 P2 C22 C27 . . 3.1(3)
Au1 P2 C22 C27 . . 125.6(3)
C27 C22 C23 C24 . . 2.8(5)
P2 C22 C23 C24 . . -177.3(3)
C22 C23 C24 C25 . . -2.4(6)
C23 C24 C25 C26 . . 0.1(6)
C24 C25 C26 C27 . . 1.8(5)
C25 C26 C27 C22 . . -1.5(5)
C23 C22 C27 C26 . . -0.8(5)
P2 C22 C27 C26 . . 179.3(3)
C34 P2 C28 C33 . . 2.9(3)
C22 P2 C28 C33 . . -106.4(3)
Au1 P2 C28 C33 . . 124.5(2)
C34 P2 C28 C29 . . -175.9(2)
C22 P2 C28 C29 . . 74.8(3)
Au1 P2 C28 C29 . . -54.3(3)
C33 C28 C29 C30 . . 0.5(5)
P2 C28 C29 C30 . . 179.4(3)
C28 C29 C30 C31 . . -0.6(5)
C29 C30 C31 C32 . . 0.3(5)
C30 C31 C32 C33 . . 0.1(5)
C29 C28 C33 C32 . . -0.1(5)
P2 C28 C33 C32 . . -178.9(2)
C31 C32 C33 C28 . . -0.2(5)
C28 P2 C34 C39 . . 86.8(3)
C22 P2 C34 C39 . . -164.7(3)
Au1 P2 C34 C39 . . -32.3(3)
C28 P2 C34 C35 . . -91.1(3)
C22 P2 C34 C35 . . 17.5(3)
Au1 P2 C34 C35 . . 149.9(3)
C39 C34 C35 C36 . . -0.6(5)
P2 C34 C35 C36 . . 177.2(3)
C34 C35 C36 C37 . . -0.9(6)
C35 C36 C37 C38 . . 1.0(6)
C36 C37 C38 C39 . . 0.5(6)
C35 C34 C39 C38 . . 2.1(5)
P2 C34 C39 C38 . . -175.8(3)
C37 C38 C39 C34 . . -2.0(5)
