#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/13/2201362.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_2201362
loop_
_publ_author_name
'Mohamed, Ahmed A.'
'Rabinovich, Daniel'
'Fackler, John P. Jr'
_publ_section_title
;
 [Bis(2-mercapto-1-methylimidazol-3-yl)borato](triphenylphosphine)gold(I)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m726
_journal_page_last               m727
_journal_paper_doi               10.1107/S1600536802020512
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Au (C8 H12 N4 S2) (C18 H15 P)]'
_chemical_formula_moiety         'C26 H27 Au B N4 P S2'
_chemical_formula_sum            'C26 H27 Au B N4 P S2'
_chemical_formula_weight         698.38
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7037(12)
_cell_length_b                   8.6870(5)
_cell_length_c                   15.2487(9)
_cell_measurement_reflns_used    8187
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.98
_cell_volume                     2729.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    ' SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17546
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.624
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.860
_refine_diff_density_min         -2.346
_refine_ls_extinction_coef       0.00132(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0409
_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)+(0.0604P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                5410
_reflns_number_total             6619
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6221.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201362
_cod_database_fobs_code          2201362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
Au1 0.244832(9) 0.42959(2) 0.041577(11) 0.03475(9) Uani d . 1 . . Au
S1 0.14261(6) 0.22195(14) 0.05990(8) 0.0352(3) Uani d . 1 . . S
S2 0.18706(6) 0.65295(15) -0.00472(8) 0.0399(3) Uani d . 1 . . S
P1 0.32909(6) 0.26726(13) 0.07210(7) 0.0290(2) Uani d . 1 . . P
N1 0.13956(19) 0.3516(4) 0.2243(2) 0.0310(8) Uani d . 1 . . N
N2 0.1289(2) 0.1015(5) 0.2217(3) 0.0385(9) Uani d . 1 . . N
N3 0.1065(2) 0.5835(4) 0.1259(3) 0.0301(8) Uani d . 1 . . N
N4 0.0593(2) 0.6941(5) 0.0079(3) 0.0366(9) Uani d . 1 . . N
C1 0.1368(2) 0.2273(5) 0.1707(3) 0.0306(9) Uani d . 1 . . C
C2 0.1326(3) 0.3013(6) 0.3092(3) 0.0395(11) Uani d . 1 . . C
H2 0.1323 0.3635 0.3588 0.047 Uiso calc R 1 . . H
C3 0.1264(3) 0.1472(7) 0.3074(3) 0.0449(12) Uani d . 1 . . C
H3 0.1214 0.0835 0.3553 0.054 Uiso calc R 1 . . H
C4 0.1252(4) -0.0569(6) 0.1891(5) 0.0575(17) Uani d . 1 . . C
H4A 0.0812 -0.0803 0.1674 0.086 Uiso calc R 1 . . H
H4B 0.1393 -0.1261 0.2362 0.086 Uiso calc R 1 . . H
H4C 0.1526 -0.0682 0.1423 0.086 Uiso calc R 1 . . H
C5 0.1164(2) 0.6391(5) 0.0460(3) 0.0323(9) Uani d . 1 . . C
C6 0.0416(3) 0.6022(6) 0.1368(3) 0.0376(11) Uani d . 1 . . C
H6 0.0216 0.5729 0.1862 0.045 Uiso calc R 1 . . H
C7 0.0121(3) 0.6698(6) 0.0645(4) 0.0424(12) Uani d . 1 . . C
H7 -0.0316 0.6953 0.0544 0.051 Uiso calc R 1 . . H
C8 0.0488(3) 0.7720(7) -0.0770(4) 0.0526(15) Uani d . 1 . . C
H8A 0.0718 0.8680 -0.0742 0.079 Uiso calc R 1 . . H
H8B 0.0032 0.7910 -0.0908 0.079 Uiso calc R 1 . . H
H8C 0.0643 0.7082 -0.1219 0.079 Uiso calc R 1 . . H
C11 0.4037(2) 0.3685(6) 0.1083(3) 0.0352(10) Uani d . 1 . . C
C12 0.4543(3) 0.3034(7) 0.1604(4) 0.0499(13) Uani d . 1 . . C
H12 0.4501 0.2038 0.1815 0.060 Uiso calc R 1 . . H
C13 0.5118(3) 0.3839(10) 0.1822(5) 0.069(2) Uani d . 1 . . C
H13 0.5462 0.3381 0.2165 0.083 Uiso calc R 1 . . H
C14 0.5170(4) 0.5322(11) 0.1522(6) 0.078(2) Uani d . 1 . . C
H14 0.5554 0.5862 0.1659 0.094 Uiso calc R 1 . . H
C15 0.4669(4) 0.6014(9) 0.1028(6) 0.081(2) Uani d . 1 . . C
H15 0.4709 0.7027 0.0844 0.097 Uiso calc R 1 . . H
C16 0.4097(3) 0.5200(7) 0.0799(5) 0.0562(15) Uani d . 1 . . C
H16 0.3755 0.5668 0.0457 0.067 Uiso calc R 1 . . H
C21 0.3171(2) 0.1268(6) 0.1576(3) 0.0314(9) Uani d . 1 . . C
C22 0.3188(3) -0.0301(6) 0.1440(3) 0.0469(13) Uani d . 1 . . C
H22 0.3291 -0.0681 0.0901 0.056 Uiso calc R 1 . . H
C23 0.3052(4) -0.1320(7) 0.2100(4) 0.0584(17) Uani d . 1 . . C
H23 0.3063 -0.2376 0.2003 0.070 Uiso calc R 1 . . H
C24 0.2899(3) -0.0750(6) 0.2909(4) 0.0500(15) Uani d . 1 . . C
H24 0.2807 -0.1427 0.3353 0.060 Uiso calc R 1 . . H
C25 0.2884(3) 0.0810(6) 0.3050(3) 0.0446(13) Uani d . 1 . . C
H25 0.2785 0.1190 0.3591 0.054 Uiso calc R 1 . . H
C26 0.3015(3) 0.1816(6) 0.2387(3) 0.0405(11) Uani d . 1 . . C
H26 0.2999 0.2871 0.2485 0.049 Uiso calc R 1 . . H
C31 0.3490(2) 0.1472(5) -0.0197(3) 0.0319(9) Uani d . 1 . . C
C32 0.4112(3) 0.1249(7) -0.0400(4) 0.0443(12) Uani d . 1 . . C
H32 0.4454 0.1740 -0.0071 0.053 Uiso calc R 1 . . H
C33 0.4238(3) 0.0294(7) -0.1096(4) 0.0551(15) Uani d . 1 . . C
H33 0.4662 0.0146 -0.1232 0.066 Uiso calc R 1 . . H
C34 0.3727(4) -0.0436(7) -0.1584(4) 0.0566(16) Uani d . 1 . . C
H34 0.3807 -0.1055 -0.2060 0.068 Uiso calc R 1 . . H
C35 0.3109(3) -0.0251(7) -0.1371(4) 0.0525(15) Uani d . 1 . . C
H35 0.2770 -0.0774 -0.1687 0.063 Uiso calc R 1 . . H
C36 0.2982(3) 0.0727(5) -0.0676(3) 0.0398(11) Uani d . 1 . . C
H36 0.2558 0.0872 -0.0539 0.048 Uiso calc R 1 . . H
B1 0.1563(3) 0.5210(6) 0.2008(3) 0.0327(11) Uani d . 1 . . B
H1A 0.1555 0.5853 0.2526 0.039 Uiso calc R 1 . . H
H1B 0.1996 0.5250 0.1819 0.039 Uiso calc R 1 . . H
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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_publ_flag
P1 Au1 S2 159.74(4) y
P1 Au1 S1 98.78(4) y
S2 Au1 S1 101.15(4) y
C1 S1 Au1 102.01(16) ?
C5 S2 Au1 103.69(16) ?
C11 P1 C21 106.2(2) ?
C11 P1 C31 105.1(2) ?
C21 P1 C31 102.9(2) ?
C11 P1 Au1 112.17(17) ?
C21 P1 Au1 114.20(15) ?
C31 P1 Au1 115.30(16) ?
C1 N1 C2 108.1(4) ?
C1 N1 B1 127.7(4) ?
C2 N1 B1 123.8(4) ?
C1 N2 C3 109.3(4) ?
C1 N2 C4 124.5(5) ?
C3 N2 C4 126.2(5) ?
C5 N3 C6 107.7(4) ?
C5 N3 B1 129.8(4) ?
C6 N3 B1 122.3(4) ?
C5 N4 C7 108.6(4) ?
C5 N4 C8 126.5(4) ?
C7 N4 C8 124.9(4) ?
N1 C1 N2 107.3(4) ?
N1 C1 S1 128.1(3) ?
N2 C1 S1 124.6(4) ?
C3 C2 N1 108.3(4) ?
C3 C2 H2 125.9 ?
N1 C2 H2 125.9 ?
C2 C3 N2 107.1(4) ?
C2 C3 H3 126.4 ?
N2 C3 H3 126.4 ?
N2 C4 H4A 109.5 ?
N2 C4 H4B 109.5 ?
H4A C4 H4B 109.5 ?
N2 C4 H4C 109.5 ?
H4A C4 H4C 109.5 ?
H4B C4 H4C 109.5 ?
N3 C5 N4 108.2(4) ?
N3 C5 S2 130.0(4) ?
N4 C5 S2 121.8(4) ?
C7 C6 N3 108.8(4) ?
C7 C6 H6 125.6 ?
N3 C6 H6 125.6 ?
C6 C7 N4 106.7(5) ?
C6 C7 H7 126.7 ?
N4 C7 H7 126.7 ?
N4 C8 H8A 109.5 ?
N4 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
N4 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C12 C11 C16 118.8(5) ?
C12 C11 P1 123.7(4) ?
C16 C11 P1 117.5(4) ?
C11 C12 C13 121.1(6) ?
C11 C12 H12 119.4 ?
C13 C12 H12 119.4 ?
C14 C13 C12 119.0(7) ?
C14 C13 H13 120.5 ?
C12 C13 H13 120.5 ?
C15 C14 C13 121.2(7) ?
C15 C14 H14 119.4 ?
C13 C14 H14 119.4 ?
C14 C15 C16 119.8(8) ?
C14 C15 H15 120.1 ?
C16 C15 H15 120.1 ?
C11 C16 C15 120.0(7) ?
C11 C16 H16 120.0 ?
C15 C16 H16 120.0 ?
C22 C21 C26 118.8(4) ?
C22 C21 P1 123.2(3) ?
C26 C21 P1 117.8(4) ?
C21 C22 C23 120.7(5) ?
C21 C22 H22 119.6 ?
C23 C22 H22 119.6 ?
C22 C23 C24 119.6(5) ?
C22 C23 H23 120.2 ?
C24 C23 H23 120.2 ?
C25 C24 C23 120.0(5) ?
C25 C24 H24 120.0 ?
C23 C24 H24 120.0 ?
C24 C25 C26 120.0(5) ?
C24 C25 H25 120.0 ?
C26 C25 H25 120.0 ?
C25 C26 C21 120.8(5) ?
C25 C26 H26 119.6 ?
C21 C26 H26 119.6 ?
C32 C31 C36 119.9(5) ?
C32 C31 P1 122.9(4) ?
C36 C31 P1 117.1(4) ?
C31 C32 C33 120.5(5) ?
C31 C32 H32 119.7 ?
C33 C32 H32 119.7 ?
C34 C33 C32 119.5(6) ?
C34 C33 H33 120.2 ?
C32 C33 H33 120.2 ?
C35 C34 C33 120.2(5) ?
C35 C34 H34 119.9 ?
C33 C34 H34 119.9 ?
C34 C35 C36 120.2(6) ?
C34 C35 H35 119.9 ?
C36 C35 H35 119.9 ?
C31 C36 C35 119.6(5) ?
C31 C36 H36 120.2 ?
C35 C36 H36 120.2 ?
N3 B1 N1 110.6(4) y
N3 B1 H1A 109.5 ?
N1 B1 H1A 109.5 ?
N3 B1 H1B 109.5 ?
N1 B1 H1B 109.5 ?
H1A B1 H1B 108.1 ?
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 P1 . 2.2557(12) y
Au1 S2 . 2.3511(12) y
Au1 S1 . 2.8155(13) y
S1 C1 . 1.707(5) y
S2 C5 . 1.725(5) y
P1 C11 . 1.815(5) ?
P1 C21 . 1.820(5) ?
P1 C31 . 1.825(5) ?
N1 C1 . 1.352(6) ?
N1 C2 . 1.387(6) ?
N1 B1 . 1.561(6) y
N2 C1 . 1.360(6) ?
N2 C3 . 1.372(7) ?
N2 C4 . 1.462(6) ?
N3 C5 . 1.344(6) ?
N3 C6 . 1.379(7) ?
N3 B1 . 1.559(7) y
N4 C5 . 1.351(6) ?
N4 C7 . 1.383(6) ?
N4 C8 . 1.458(6) ?
C2 C3 . 1.345(7) ?
C2 H2 . 0.930 ?
C3 H3 . 0.930 ?
C4 H4A . 0.960 ?
C4 H4B . 0.960 ?
C4 H4C . 0.960 ?
C6 C7 . 1.342(7) ?
C6 H6 . 0.930 ?
C7 H7 . 0.930 ?
C8 H8A . 0.960 ?
C8 H8B . 0.960 ?
C8 H8C . 0.960 ?
C11 C12 . 1.373(8) ?
C11 C16 . 1.395(8) ?
C12 C13 . 1.393(9) ?
C12 H12 . 0.930 ?
C13 C14 . 1.374(12) ?
C13 H13 . 0.930 ?
C14 C15 . 1.359(13) ?
C14 H14 . 0.930 ?
C15 C16 . 1.395(10) ?
C15 H15 . 0.930 ?
C16 H16 . 0.930 ?
C21 C22 . 1.379(7) ?
C21 C26 . 1.394(7) ?
C22 C23 . 1.390(7) ?
C22 H22 . 0.930 ?
C23 C24 . 1.394(8) ?
C23 H23 . 0.930 ?
C24 C25 . 1.373(7) ?
C24 H24 . 0.930 ?
C25 C26 . 1.383(7) ?
C25 H25 . 0.930 ?
C26 H26 . 0.930 ?
C31 C32 . 1.368(7) ?
C31 C36 . 1.382(7) ?
C32 C33 . 1.391(8) ?
C32 H32 . 0.930 ?
C33 C34 . 1.386(9) ?
C33 H33 . 0.930 ?
C34 C35 . 1.361(10) ?
C34 H34 . 0.930 ?
C35 C36 . 1.403(8) ?
C35 H35 . 0.930 ?
C36 H36 . 0.930 ?
B1 H1A . 0.970 ?
B1 H1B . 0.970 ?
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
P1 Au1 S1 C1 84.63(17)
S2 Au1 S1 C1 -99.07(17)
P1 Au1 S2 C5 -159.23(18)
S1 Au1 S2 C5 31.38(17)
S2 Au1 P1 C11 32.6(2)
S1 Au1 P1 C11 -157.91(17)
S2 Au1 P1 C21 153.5(2)
S1 Au1 P1 C21 -37.01(18)
S2 Au1 P1 C31 -87.6(2)
S1 Au1 P1 C31 81.85(17)
C2 N1 C1 N2 -0.7(5)
B1 N1 C1 N2 172.2(4)
C2 N1 C1 S1 -180.0(4)
B1 N1 C1 S1 -7.2(7)
C3 N2 C1 N1 0.3(5)
C4 N2 C1 N1 -178.5(5)
C3 N2 C1 S1 179.7(4)
C4 N2 C1 S1 0.8(8)
Au1 S1 C1 N1 42.4(4)
Au1 S1 C1 N2 -136.8(4)
C1 N1 C2 C3 0.8(6)
B1 N1 C2 C3 -172.4(5)
N1 C2 C3 N2 -0.6(6)
C1 N2 C3 C2 0.2(6)
C4 N2 C3 C2 179.0(6)
C6 N3 C5 N4 1.0(5)
B1 N3 C5 N4 -173.7(4)
C6 N3 C5 S2 178.2(4)
B1 N3 C5 S2 3.5(7)
C7 N4 C5 N3 -1.1(5)
C8 N4 C5 N3 176.5(5)
C7 N4 C5 S2 -178.7(4)
C8 N4 C5 S2 -1.0(7)
Au1 S2 C5 N3 36.0(5)
Au1 S2 C5 N4 -147.1(4)
C5 N3 C6 C7 -0.4(6)
B1 N3 C6 C7 174.7(4)
N3 C6 C7 N4 -0.3(6)
C5 N4 C7 C6 0.9(6)
C8 N4 C7 C6 -176.8(5)
C21 P1 C11 C12 29.6(5)
C31 P1 C11 C12 -79.0(5)
Au1 P1 C11 C12 155.0(4)
C21 P1 C11 C16 -151.5(4)
C31 P1 C11 C16 99.9(4)
Au1 P1 C11 C16 -26.1(5)
C16 C11 C12 C13 -2.5(8)
P1 C11 C12 C13 176.5(5)
C11 C12 C13 C14 1.4(10)
C12 C13 C14 C15 0.7(12)
C13 C14 C15 C16 -1.7(13)
C12 C11 C16 C15 1.5(9)
P1 C11 C16 C15 -177.5(6)
C14 C15 C16 C11 0.6(12)
C11 P1 C21 C22 -114.9(5)
C31 P1 C21 C22 -4.8(5)
Au1 P1 C21 C22 120.9(4)
C11 P1 C21 C26 69.2(4)
C31 P1 C21 C26 179.4(4)
Au1 P1 C21 C26 -54.9(4)
C26 C21 C22 C23 -0.1(9)
P1 C21 C22 C23 -175.8(5)
C21 C22 C23 C24 -0.2(10)
C22 C23 C24 C25 -0.1(11)
C23 C24 C25 C26 0.6(10)
C24 C25 C26 C21 -0.8(9)
C22 C21 C26 C25 0.5(8)
P1 C21 C26 C25 176.6(5)
C11 P1 C31 C32 10.9(5)
C21 P1 C31 C32 -100.1(5)
Au1 P1 C31 C32 134.9(4)
C11 P1 C31 C36 -171.5(4)
C21 P1 C31 C36 77.5(4)
Au1 P1 C31 C36 -47.4(4)
C36 C31 C32 C33 0.9(8)
P1 C31 C32 C33 178.6(5)
C31 C32 C33 C34 0.0(10)
C32 C33 C34 C35 -1.7(10)
C33 C34 C35 C36 2.4(10)
C32 C31 C36 C35 -0.2(8)
P1 C31 C36 C35 -178.0(4)
C34 C35 C36 C31 -1.5(8)
C5 N3 B1 N1 -121.8(5)
C6 N3 B1 N1 64.2(5)
C1 N1 B1 N3 60.5(6)
C2 N1 B1 N3 -127.7(5)
