# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Michael Wolf'
_publ_contact_author_email       MWOLF@CHEM.UBC.CA

_publ_section_title              
;
Conjugated Ligand-based Tribochromic Luminescence
;
loop_
_publ_author_name
'Michael Wolf'
'Angela M. Kuchison'

# Attachment 'Kuchison_Wolf.cif'

#===============================================================================
data_[(ph2)P]2T3(AuCl)2.DCM
_database_code_depnum_ccdc_archive 'CCDC 742148'
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C37 H28 Au2 Cl4 P2 S3'
_chemical_formula_moiety         'C36 H26 Au2 Cl2 P2 S3, C1 H2 Cl2'
_chemical_formula_weight         1166.51
#=============================================================
# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

#------------------------------------------------
_cell_length_a                   9.6976(2)
_cell_length_b                   28.8439(6)
_cell_length_c                   27.6767(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.3710(10)
_cell_angle_gamma                90
_cell_volume                     7677.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      31.41
_cell_measurement_temperature    113(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_min          0.015
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.30

_exptl_crystal_density_diffrn    2.018
# Non-dispersive F(000):
_exptl_crystal_F_000             4432.000
_exptl_absorpt_coefficient_mu    8.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4898
_exptl_absorpt_correction_T_max  0.7462

_exptl_special_details           
;
The crystal was placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       '\w and \f scans'
_diffrn_ambient_temperature      113(2)
_diffrn_reflns_number            55083
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         31.528
_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        29.636
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       39

#==========================================================================
# 8. REFINEMENT DATA

_reflns_number_total             24495
_refine_ls_structure_factor_coef F

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         12941
_refine_ls_number_restraints     194
_refine_ls_number_parameters     878
_oxford_refine_ls_R_factor_ref   0.0615
_refine_ls_wR_factor_ref         0.0622
_refine_ls_goodness_of_fit_ref   1.1465
_refine_ls_shift/su_max          0.028895

# The values computed from all data
_oxford_reflns_number_all        24495
_refine_ls_R_factor_all          0.1264
_refine_ls_wR_factor_all         0.1118

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                14966
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_gt          0.0669

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.483 0.229 0.262
;

_refine_diff_density_min         -3.09
_refine_diff_density_max         8.51

_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              42
_reflns_limit_l_min              0
_reflns_limit_l_max              39

_oxford_diffrn_Wilson_B_factor   1.22
_oxford_diffrn_Wilson_scale      3172.75
_oxford_refine_ls_scale          0.02568(3)

_refine_special_details          
;
A small disorder component was observed for the
gold atoms, likely indicating some rotational disorder
in the phosphine and thiophene.
Due to the low % of the second component (< 5%), no
disordered model was made. The following Rvalue was
obtained when only a disordered gold atoms was refined:
#_oxford_refine_ls_R_factor_ref 0.0586
#_refine_ls_wR_factor_ref 0.0591
#_refine_ls_goodness_of_fit_ref 1.0898
#_refine_diff_density_min -2.93
#_refine_diff_density_max 3.81

One of the dichloromethane units C(100)/C(1001) was restrained
using average distance restraints in order to obtain a chemically
reasonable solution. A thiophene (S(5) and S(51)) were found to
be disordered. Distance restraints, planarity restraints, as well
as thermal similarity restraints were necessary in order to attain
a chemically reasonable solution.

Due to some flat/negative ellipsoids, likely due to the unmodeled
disorder, thermal similarity restraints were also necessary for
atoms C(49), C(25), C(21), C(9), and C(2).

;

# Number of reflections with Friedels Law is 24495
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 25589

#---------------------------------------------------------
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type           full

# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment    constr

# none if no extinction,
_refine_ls_extinction_method     None

#==========================================================
# 9. General computing

_computing_data_collection       ' Bruker SMART APEX II'
_computing_data_reduction        ' Bruker SMART APEX II'
_computing_cell_refinement       ' Bruker SMART APEX II'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'

_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    ORTEP/PovRay
#===================================================================
# 10. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Au1 Au 0.63398(4) 0.336648(14) 0.076972(17) 0.0151 1.0000 Uani . . . . 1 . .
Au2 Au 0.71906(4) 0.341471(16) 0.336398(18) 0.0201 1.0000 Uani . . . . 1 . .
Au3 Au 0.76914(4) 0.571200(14) 0.176113(17) 0.0158 1.0000 Uani . . . . 1 . .
Au4 Au 0.85326(4) 0.580847(14) 0.427609(17) 0.0150 1.0000 Uani . . . . 1 . .
Cl1 Cl 0.8698(3) 0.33349(11) 0.07696(13) 0.0256 1.0000 Uani . . . . 1 . .
Cl2 Cl 0.5030(3) 0.36879(16) 0.3456(2) 0.0533 1.0000 Uani . . . . 1 . .
Cl3 Cl 0.9813(3) 0.53607(12) 0.17763(13) 0.0311 1.0000 Uani . . . . 1 . .
Cl4 Cl 0.6179(3) 0.58653(12) 0.42710(14) 0.0299 1.0000 Uani . . . . 1 . .
Cl101 Cl 0.9314(4) 0.48661(14) 0.04977(14) 0.0365 1.0000 Uani D . . . . . .
Cl102 Cl 0.6556(4) 0.46774(14) 0.07694(15) 0.0246 0.772(7) Uani D . P . 1 . .
Cl1021 Cl 0.6494(16) 0.5057(5) 0.0695(5) 0.0294 0.228(7) Uani D . P . 2 . .
Cl201 Cl 0.5664(6) 0.24992(19) -0.0224(3) 0.0742 1.0000 Uani . . . . 1 . .
Cl202 Cl 0.7984(6) 0.1925(4) -0.0405(2) 0.1093 1.0000 Uani . . . . 1 . .
P1 P 0.4057(3) 0.34226(10) 0.08004(10) 0.0128 1.0000 Uani . U . . 1 . .
P2 P 0.9291(3) 0.31355(9) 0.32907(11) 0.0136 1.0000 Uani . . . . 1 . .
P3 P 0.5625(3) 0.60371(9) 0.17811(11) 0.0128 1.0000 Uani . U . . 1 . .
P4 P 1.0820(3) 0.57462(9) 0.42665(10) 0.0123 1.0000 Uani . . . . 1 . .
S1 S 0.3898(3) 0.45532(9) 0.18163(11) 0.0178 1.0000 Uani . . . . 1 . .
S2 S 0.7229(3) 0.41234(9) 0.20112(11) 0.0175 1.0000 Uani . . . . 1 . .
S3 S 1.0752(3) 0.39284(10) 0.21293(11) 0.0200 1.0000 Uani . U . . 1 . .
S4 S 0.4175(3) 0.52635(10) 0.29566(10) 0.0176 1.0000 Uani . U . . 1 . .
S5 S 0.7686(3) 0.50654(9) 0.30462(12) 0.0086 0.840(9) Uani D U P . 1 . .
S51 S 0.7520(10) 0.5132(3) 0.3211(3) 0.0086 0.160(9) Uani D U P . 2 . .
S6 S 1.0993(3) 0.46224(9) 0.32420(11) 0.0164 1.0000 Uani . U . . 1 . .
C1 C 0.2533(13) 0.4590(4) 0.1353(5) 0.0237 1.0000 Uani . U . . 1 . .
C2 C 0.2526(11) 0.4230(4) 0.1050(5) 0.0202 1.0000 Uani . U . . 1 . .
C3 C 0.3634(11) 0.3906(3) 0.1160(4) 0.0146 1.0000 Uani . U . . 1 . .
C4 C 0.4511(12) 0.4046(3) 0.1583(4) 0.0139 1.0000 Uani . . . . 1 . .
C5 C 0.5714(11) 0.3818(3) 0.1836(4) 0.0135 1.0000 Uani . . . . 1 . .
C6 C 0.5884(11) 0.3353(3) 0.1937(4) 0.0143 1.0000 Uani . . . . 1 . .
C7 C 0.7253(12) 0.3247(4) 0.2162(4) 0.0161 1.0000 Uani . . . . 1 . .
C8 C 0.8104(11) 0.3630(4) 0.2228(4) 0.0156 1.0000 Uani . U . . 1 . .
C9 C 0.9558(11) 0.3644(4) 0.2441(4) 0.0142 1.0000 Uani . U . . 1 . .
C10 C 1.0208(10) 0.3446(4) 0.2864(4) 0.0120 1.0000 Uani . U . . 1 . .
C11 C 1.1664(12) 0.3528(4) 0.2935(5) 0.0182 1.0000 Uani . . . . 1 . .
C12 C 1.2097(11) 0.3787(4) 0.2568(5) 0.0217 1.0000 Uani . . . . 1 . .
C13 C 0.2822(11) 0.5406(4) 0.2511(4) 0.0161 1.0000 Uani . . . . 1 . .
C14 C 0.3225(11) 0.5653(4) 0.2148(4) 0.0175 1.0000 Uani . . . . 1 . .
C15 C 0.4706(11) 0.5740(3) 0.2215(4) 0.0137 1.0000 Uani . U . . 1 . .
C16 C 0.5353(11) 0.5545(4) 0.2642(4) 0.0159 1.0000 Uani . U . . 1 . .
C17 C 0.6820(7) 0.5573(2) 0.2846(2) 0.0139 1.0000 Uani D U . . . . .
C18 C 0.7673(8) 0.5948(2) 0.2915(3) 0.0086 0.840(9) Uani D U P . 1 . .
C181 C 0.7788(12) 0.5889(3) 0.2745(3) 0.0086 0.160(9) Uani D U P . 2 . .
C19 C 0.9024(8) 0.5836(2) 0.3129(3) 0.0103 0.840(9) Uani D U P . 1 . .
C191 C 0.9135(11) 0.5773(3) 0.2960(4) 0.0103 0.160(9) Uani D U P . 2 . .
C20 C 0.9185(7) 0.5374(2) 0.3220(2) 0.0142 1.0000 Uani D U . . . . .
C21 C 1.0420(11) 0.5128(3) 0.3479(4) 0.0125 1.0000 Uani . U . . 1 . .
C22 C 1.1233(11) 0.5265(4) 0.3900(4) 0.0146 1.0000 Uani . U . . 1 . .
C23 C 1.2342(12) 0.4937(4) 0.4029(5) 0.0213 1.0000 Uani . . . . 1 . .
C24 C 1.2331(12) 0.4581(4) 0.3703(5) 0.0247 1.0000 Uani . . . . 1 . .
C25 C 0.3002(11) 0.3534(4) 0.0225(4) 0.0172 1.0000 Uani . U . . 1 . .
C26 C 0.3470(13) 0.3871(5) -0.0093(5) 0.0230 1.0000 Uani . U . . 1 . .
C27 C 0.2643(14) 0.3998(5) -0.0504(5) 0.0294 1.0000 Uani . . . . 1 . .
C28 C 0.1363(15) 0.3778(6) -0.0636(5) 0.0344 1.0000 Uani . . . . 1 . .
C29 C 0.0923(12) 0.3442(5) -0.0331(5) 0.0269 1.0000 Uani . . . . 1 . .
C30 C 0.1699(12) 0.3315(4) 0.0104(5) 0.0206 1.0000 Uani . U . . 1 . .
C31 C 0.3286(12) 0.2916(4) 0.1046(4) 0.0184 1.0000 Uani . . . . 1 . .
C32 C 0.2177(13) 0.2956(4) 0.1323(5) 0.0228 1.0000 Uani . . . . 1 . .
C33 C 0.1590(14) 0.2558(5) 0.1480(5) 0.0287 1.0000 Uani . . . . 1 . .
C34 C 0.2098(15) 0.2125(5) 0.1392(5) 0.0291 1.0000 Uani . . . . 1 . .
C35 C 0.3204(14) 0.2087(4) 0.1129(5) 0.0243 1.0000 Uani . . . . 1 . .
C36 C 0.3832(11) 0.2479(4) 0.0942(5) 0.0179 1.0000 Uani . . . . 1 . .
C37 C 1.0473(11) 0.3161(4) 0.3854(4) 0.0175 1.0000 Uani . . . . 1 . .
C38 C 1.0666(14) 0.3593(4) 0.4094(5) 0.0254 1.0000 Uani . . . . 1 . .
C39 C 1.1565(15) 0.3627(5) 0.4526(5) 0.0297 1.0000 Uani . . . . 1 . .
C40 C 1.2279(15) 0.3243(5) 0.4722(5) 0.0300 1.0000 Uani . . . . 1 . .
C41 C 1.2094(16) 0.2822(5) 0.4489(6) 0.0354 1.0000 Uani . . . . 1 . .
C42 C 1.1195(13) 0.2778(4) 0.4059(5) 0.0232 1.0000 Uani . . . . 1 . .
C43 C 0.9274(11) 0.2535(4) 0.3100(4) 0.0155 1.0000 Uani . . . . 1 . .
C44 C 1.0010(14) 0.2397(4) 0.2728(5) 0.0269 1.0000 Uani . . . . 1 . .
C45 C 1.0062(17) 0.1927(5) 0.2592(6) 0.0377 1.0000 Uani . . . . 1 . .
C46 C 0.9355(14) 0.1600(5) 0.2839(5) 0.0291 1.0000 Uani . . . . 1 . .
C47 C 0.8687(15) 0.1739(5) 0.3214(6) 0.0327 1.0000 Uani . . . . 1 . .
C48 C 0.8612(14) 0.2209(4) 0.3348(5) 0.0268 1.0000 Uani . . . . 1 . .
C49 C 0.4473(10) 0.6020(4) 0.1216(4) 0.0117 1.0000 Uani . U . . 1 . .
C50 C 0.3863(11) 0.6424(4) 0.0986(4) 0.0165 1.0000 Uani . U . . 1 . .
C51 C 0.2970(14) 0.6390(5) 0.0556(5) 0.0260 1.0000 Uani . . . . 1 . .
C52 C 0.2660(14) 0.5961(5) 0.0349(4) 0.0269 1.0000 Uani . . . . 1 . .
C53 C 0.3217(14) 0.5561(4) 0.0569(5) 0.0243 1.0000 Uani . . . . 1 . .
C54 C 0.4135(13) 0.5588(4) 0.0996(4) 0.0195 1.0000 Uani . U . . 1 . .
C55 C 0.5667(10) 0.6643(4) 0.1957(4) 0.0157 1.0000 Uani . . . . 1 . .
C56 C 0.6432(14) 0.6959(5) 0.1725(7) 0.0348 1.0000 Uani . . . . 1 . .
C57 C 0.6376(16) 0.7424(5) 0.1839(6) 0.0388 1.0000 Uani . . . . 1 . .
C58 C 0.5683(15) 0.7584(4) 0.2197(5) 0.0279 1.0000 Uani . . . . 1 . .
C59 C 0.4962(16) 0.7262(4) 0.2452(6) 0.0351 1.0000 Uani . . . . 1 . .
C60 C 0.4931(14) 0.6800(4) 0.2334(5) 0.0234 1.0000 Uani . . . . 1 . .
C61 C 1.1813(12) 0.5644(4) 0.4851(4) 0.0165 1.0000 Uani . . . . 1 . .
C62 C 1.1148(13) 0.5491(4) 0.5233(5) 0.0221 1.0000 Uani . . . . 1 . .
C63 C 1.1859(14) 0.5407(4) 0.5697(5) 0.0235 1.0000 Uani . . . . 1 . .
C64 C 1.3334(14) 0.5473(4) 0.5766(5) 0.0282 1.0000 Uani . . . . 1 . .
C65 C 1.4036(15) 0.5641(5) 0.5390(4) 0.0263 1.0000 Uani . . . . 1 . .
C66 C 1.3239(12) 0.5725(4) 0.4918(4) 0.0209 1.0000 Uani . . . . 1 . .
C67 C 1.1608(11) 0.6250(4) 0.4026(5) 0.0180 1.0000 Uani . . . . 1 . .
C68 C 1.2654(13) 0.6227(4) 0.3736(5) 0.0221 1.0000 Uani . . . . 1 . .
C69 C 1.3236(15) 0.6627(6) 0.3561(5) 0.0339 1.0000 Uani . . . . 1 . .
C70 C 1.2748(15) 0.7060(4) 0.3689(5) 0.0296 1.0000 Uani . . . . 1 . .
C71 C 1.1724(14) 0.7087(4) 0.3978(6) 0.0308 1.0000 Uani . . . . 1 . .
C72 C 1.1138(13) 0.6689(4) 0.4147(5) 0.0232 1.0000 Uani . . . . 1 . .
C100 C 0.8374(8) 0.4564(4) 0.0911(4) 0.015(3) 0.772(7) Uiso D . P . 1 . .
C1001 C 0.795(2) 0.4676(11) 0.0826(15) 0.015(3) 0.228(7) Uiso D . P . 2 . .
C200 C 0.630(2) 0.1942(8) -0.0285(9) 0.0625 1.0000 Uani . . . . 1 . .
H11 H 0.1876 0.4826 0.1330 0.010(5) 1.0000 Uiso R . . . 1 . .
H21 H 0.1860 0.4199 0.0778 0.010(5) 1.0000 Uiso R . . . 1 . .
H61 H 0.5191 0.3132 0.1863 0.010(5) 1.0000 Uiso R . . . 1 . .
H71 H 0.7553 0.2949 0.2256 0.010(5) 1.0000 Uiso R . . . 1 . .
H111 H 1.2257 0.3422 0.3203 0.010(5) 1.0000 Uiso R . . . 1 . .
H121 H 1.3025 0.3873 0.2539 0.010(5) 1.0000 Uiso . . . . 1 . .
H131 H 0.1907 0.5318 0.2527 0.010(5) 1.0000 Uiso R . . . 1 . .
H141 H 0.2616 0.5757 0.1882 0.010(5) 1.0000 Uiso R . . . 1 . .
H181 H 0.7383 0.6245 0.2818 0.010(5) 0.840(9) Uiso R . P . 1 . .
H191 H 0.9727 0.6055 0.3204 0.010(5) 0.840(9) Uiso R . P . 1 . .
H1811 H 0.7586 0.6139 0.2536 0.010(5) 0.160(9) Uiso R . P . 2 . .
H1911 H 0.9921 0.5941 0.2907 0.010(5) 0.160(9) Uiso R . P . 2 . .
H231 H 1.2994 0.4967 0.4304 0.010(5) 1.0000 Uiso R . . . 1 . .
H241 H 1.2986 0.4342 0.3726 0.010(5) 1.0000 Uiso . . . . 1 . .
H261 H 0.4344 0.4006 -0.0014 0.034(5) 1.0000 Uiso R . . . 1 . .
H271 H 0.2919 0.4243 -0.0688 0.034(5) 1.0000 Uiso R . . . 1 . .
H281 H 0.0839 0.3845 -0.0932 0.034(5) 1.0000 Uiso R . . . 1 . .
H291 H 0.0070 0.3301 -0.0417 0.034(5) 1.0000 Uiso R . . . 1 . .
H301 H 0.1379 0.3097 0.0312 0.034(5) 1.0000 Uiso R . . . 1 . .
H321 H 0.1849 0.3249 0.1395 0.034(5) 1.0000 Uiso R . . . 1 . .
H331 H 0.0840 0.2581 0.1658 0.034(5) 1.0000 Uiso R . . . 1 . .
H341 H 0.1672 0.1858 0.1490 0.034(5) 1.0000 Uiso R . . . 1 . .
H351 H 0.3569 0.1795 0.1080 0.034(5) 1.0000 Uiso R . . . 1 . .
H361 H 0.4552 0.2449 0.0753 0.034(5) 1.0000 Uiso R . . . 1 . .
H381 H 1.0199 0.3854 0.3960 0.034(5) 1.0000 Uiso R . . . 1 . .
H391 H 1.1713 0.3913 0.4679 0.034(5) 1.0000 Uiso R . . . 1 . .
H401 H 1.2894 0.3271 0.5009 0.034(5) 1.0000 Uiso R . . . 1 . .
H411 H 1.2527 0.2562 0.4637 0.034(5) 1.0000 Uiso R . . . 1 . .
H421 H 1.1119 0.2495 0.3895 0.034(5) 1.0000 Uiso R . . . 1 . .
H441 H 1.0482 0.2619 0.2568 0.034(5) 1.0000 Uiso R . . . 1 . .
H451 H 1.0558 0.1839 0.2342 0.034(5) 1.0000 Uiso R . . . 1 . .
H461 H 0.9347 0.1289 0.2744 0.034(5) 1.0000 Uiso R . . . 1 . .
H471 H 0.8253 0.1519 0.3388 0.034(5) 1.0000 Uiso R . . . 1 . .
H481 H 0.8106 0.2300 0.3596 0.034(5) 1.0000 Uiso R . . . 1 . .
H501 H 0.4067 0.6712 0.1130 0.034(5) 1.0000 Uiso R . . . 1 . .
H511 H 0.2581 0.6656 0.0406 0.034(5) 1.0000 Uiso R . . . 1 . .
H521 H 0.2037 0.5938 0.0066 0.034(5) 1.0000 Uiso R . . . 1 . .
H531 H 0.3017 0.5272 0.0425 0.034(5) 1.0000 Uiso R . . . 1 . .
H541 H 0.4509 0.5322 0.1151 0.034(5) 1.0000 Uiso R . . . 1 . .
H561 H 0.6948 0.6855 0.1485 0.034(5) 1.0000 Uiso R . . . 1 . .
H571 H 0.6860 0.7632 0.1666 0.034(5) 1.0000 Uiso R . . . 1 . .
H581 H 0.5682 0.7897 0.2274 0.034(5) 1.0000 Uiso R . . . 1 . .
H591 H 0.4502 0.7367 0.2706 0.034(5) 1.0000 Uiso R . . . 1 . .
H601 H 0.4425 0.6590 0.2497 0.034(5) 1.0000 Uiso R . . . 1 . .
H621 H 1.0190 0.5440 0.5180 0.034(5) 1.0000 Uiso R . . . 1 . .
H631 H 1.1393 0.5309 0.5954 0.034(5) 1.0000 Uiso R . . . 1 . .
H641 H 1.3830 0.5401 0.6066 0.034(5) 1.0000 Uiso R . . . 1 . .
H651 H 1.4988 0.5697 0.5444 0.034(5) 1.0000 Uiso R . . . 1 . .
H661 H 1.3673 0.5831 0.4659 0.034(5) 1.0000 Uiso R . . . 1 . .
H681 H 1.2981 0.5939 0.3650 0.034(5) 1.0000 Uiso R . . . 1 . .
H691 H 1.3932 0.6610 0.3360 0.034(5) 1.0000 Uiso R . . . 1 . .
H701 H 1.3133 0.7330 0.3579 0.034(5) 1.0000 Uiso R . . . 1 . .
H711 H 1.1414 0.7376 0.4071 0.034(5) 1.0000 Uiso R . . . 1 . .
H721 H 1.0421 0.6709 0.4340 0.034(5) 1.0000 Uiso R . . . 1 . .
H1001 H 0.8544 0.4233 0.0895 0.039(5) 0.772(7) Uiso R . P . 1 . .
H1002 H 0.8673 0.4676 0.1239 0.039(5) 0.772(7) Uiso R . P . 1 . .
H1003 H 0.8264 0.4673 0.1173 0.019(5) 0.228(7) Uiso R . P . 2 . .
H1004 H 0.7670 0.4365 0.0720 0.019(5) 0.228(7) Uiso R . P . 2 . .
H2001 H 0.6220 0.1777 0.0016 0.039(5) 1.0000 Uiso R . . . 1 . .
H2002 H 0.5718 0.1794 -0.0552 0.039(5) 1.0000 Uiso R . . . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.01149(17) 0.01337(17) 0.0208(2) 0.00046(16) 0.00371(15) 0.00076(14)
Au2 0.01073(18) 0.01907(19) 0.0299(2) -0.00721(18) -0.00040(16) 0.00294(15)
Au3 0.01010(17) 0.01692(18) 0.0202(2) -0.00149(16) 0.00075(15) 0.00213(14)
Au4 0.01066(17) 0.01640(18) 0.0185(2) 0.00008(15) 0.00430(14) 0.00082(14)
Cl1 0.0138(12) 0.0238(14) 0.0401(18) 0.0068(12) 0.0071(12) -0.0002(10)
Cl2 0.0122(13) 0.056(2) 0.089(3) -0.043(2) -0.0040(17) 0.0089(14)
Cl3 0.0146(12) 0.0371(17) 0.0394(19) -0.0154(14) -0.0043(12) 0.0090(11)
Cl4 0.0127(12) 0.0314(15) 0.047(2) 0.0048(14) 0.0086(13) 0.0012(11)
Cl101 0.0324(17) 0.043(2) 0.0342(19) 0.0035(15) 0.0049(14) -0.0072(15)
Cl102 0.0187(16) 0.0313(17) 0.0263(19) -0.0004(15) 0.0122(14) -0.0061(14)
Cl201 0.061(3) 0.049(3) 0.118(5) -0.016(3) 0.032(3) -0.010(2)
Cl202 0.048(3) 0.238(10) 0.045(3) -0.001(4) 0.019(3) 0.045(5)
P1 0.0121(11) 0.0141(11) 0.0127(12) -0.0026(10) 0.0031(9) -0.0004(9)
P2 0.0100(11) 0.0119(11) 0.0188(14) 0.0008(10) 0.0016(10) 0.0003(9)
P3 0.0099(11) 0.0125(11) 0.0156(13) 0.0025(10) 0.0000(10) -0.0004(9)
P4 0.0100(11) 0.0129(12) 0.0146(13) 0.0007(10) 0.0030(9) 0.0019(9)
S1 0.0213(13) 0.0153(12) 0.0174(14) -0.0025(10) 0.0054(11) 0.0001(10)
S2 0.0161(12) 0.0110(11) 0.0241(15) 0.0001(10) -0.0024(10) -0.0015(9)
S3 0.0225(13) 0.0193(13) 0.0190(14) 0.0032(10) 0.0050(11) -0.0012(10)
S4 0.0182(12) 0.0227(13) 0.0123(13) 0.0024(10) 0.0033(10) -0.0021(10)
S5 0.0112(12) 0.0065(11) 0.0073(17) -0.0024(10) -0.0020(11) 0.0023(9)
S6 0.0175(12) 0.0122(11) 0.0198(14) -0.0012(10) 0.0032(10) 0.0022(9)
C1 0.018(5) 0.016(5) 0.038(6) 0.005(4) 0.007(5) 0.009(4)
C2 0.008(4) 0.017(4) 0.036(5) -0.001(4) 0.004(4) 0.004(3)
C3 0.009(4) 0.009(4) 0.026(5) -0.001(4) 0.006(4) -0.003(3)
C4 0.022(5) 0.009(4) 0.011(5) 0.002(4) 0.005(4) 0.002(4)
C5 0.018(5) 0.008(4) 0.014(5) 0.004(3) -0.001(4) 0.001(3)
C6 0.020(5) 0.009(4) 0.013(5) 0.000(4) -0.001(4) -0.001(4)
C7 0.025(5) 0.010(4) 0.013(5) 0.001(4) 0.003(4) -0.005(4)
C8 0.012(4) 0.018(4) 0.016(5) 0.005(4) -0.001(4) 0.001(3)
C9 0.009(3) 0.016(4) 0.018(4) 0.002(3) 0.000(3) -0.005(3)
C10 0.010(4) 0.018(4) 0.009(4) -0.001(4) 0.005(3) -0.001(3)
C11 0.015(5) 0.013(4) 0.026(6) 0.000(4) 0.001(4) 0.004(4)
C12 0.010(5) 0.020(5) 0.037(7) -0.005(5) 0.007(5) -0.003(4)
C13 0.013(5) 0.018(5) 0.020(6) -0.002(4) 0.010(4) 0.001(4)
C14 0.015(5) 0.018(5) 0.020(6) -0.009(4) 0.002(4) -0.004(4)
C15 0.013(4) 0.009(4) 0.018(5) 0.001(3) -0.003(4) 0.000(3)
C16 0.014(4) 0.020(4) 0.013(4) 0.002(3) -0.003(3) 0.002(3)
C17 0.011(3) 0.016(3) 0.014(4) -0.002(3) 0.001(3) 0.002(3)
C18 0.010(4) 0.010(4) 0.006(4) -0.005(3) 0.004(3) -0.002(3)
C19 0.013(4) 0.010(4) 0.008(4) 0.000(3) 0.002(3) -0.001(3)
C20 0.017(3) 0.013(3) 0.014(4) 0.001(3) 0.003(3) 0.000(3)
C21 0.017(4) 0.011(3) 0.011(4) 0.004(3) 0.006(3) -0.001(3)
C22 0.016(4) 0.011(4) 0.017(5) 0.007(4) 0.001(4) -0.001(3)
C23 0.015(5) 0.023(5) 0.024(6) -0.011(5) -0.003(4) -0.004(4)
C24 0.016(5) 0.016(5) 0.044(8) -0.003(5) 0.012(5) 0.002(4)
C25 0.012(4) 0.027(4) 0.012(4) -0.003(3) 0.003(3) 0.002(3)
C26 0.016(5) 0.036(6) 0.016(5) 0.001(4) -0.003(4) 0.003(4)
C27 0.027(6) 0.041(7) 0.022(7) 0.013(6) 0.008(5) -0.010(5)
C28 0.023(6) 0.055(9) 0.024(7) 0.013(6) -0.003(5) -0.010(6)
C29 0.010(5) 0.043(8) 0.025(6) 0.003(6) -0.009(4) -0.004(5)
C30 0.014(4) 0.027(5) 0.021(5) -0.002(4) 0.001(4) -0.001(4)
C31 0.021(5) 0.009(4) 0.023(6) 0.000(4) -0.006(4) -0.001(4)
C32 0.028(6) 0.025(6) 0.019(6) -0.004(5) 0.014(5) -0.002(5)
C33 0.029(7) 0.028(6) 0.029(7) 0.007(5) 0.007(5) -0.004(5)
C34 0.035(7) 0.029(6) 0.020(6) 0.008(5) -0.007(5) -0.011(5)
C35 0.030(6) 0.019(5) 0.024(7) 0.003(5) 0.004(5) 0.003(5)
C36 0.009(4) 0.013(5) 0.030(7) -0.004(4) -0.002(4) 0.000(4)
C37 0.013(5) 0.016(5) 0.023(6) 0.002(4) 0.004(4) -0.005(4)
C38 0.027(6) 0.014(5) 0.036(8) 0.001(5) 0.006(5) -0.002(4)
C39 0.028(7) 0.034(7) 0.025(7) -0.009(5) -0.004(5) -0.006(5)
C40 0.033(7) 0.038(7) 0.016(6) -0.007(5) -0.005(5) 0.003(6)
C41 0.038(8) 0.034(7) 0.032(8) 0.008(6) -0.005(6) 0.009(6)
C42 0.025(6) 0.019(5) 0.026(7) 0.000(5) 0.003(5) 0.007(4)
C43 0.013(4) 0.015(5) 0.019(6) 0.001(4) 0.002(4) -0.004(4)
C44 0.031(7) 0.022(6) 0.031(7) -0.009(5) 0.017(6) -0.002(5)
C45 0.050(9) 0.027(7) 0.043(9) -0.013(6) 0.031(8) 0.004(6)
C46 0.030(7) 0.019(5) 0.039(8) -0.006(5) 0.010(6) -0.013(5)
C47 0.036(7) 0.023(6) 0.045(9) -0.017(6) 0.027(7) -0.017(5)
C48 0.027(6) 0.022(6) 0.035(8) 0.000(5) 0.018(6) 0.000(5)
C49 0.010(3) 0.017(4) 0.009(4) 0.001(3) 0.004(3) -0.001(3)
C50 0.012(4) 0.018(4) 0.019(5) 0.002(4) -0.002(4) 0.000(3)
C51 0.023(6) 0.029(6) 0.025(7) 0.004(5) -0.001(5) 0.007(5)
C52 0.027(6) 0.044(8) 0.009(5) 0.007(5) 0.002(5) 0.013(6)
C53 0.034(7) 0.019(5) 0.020(6) 0.005(4) 0.000(5) -0.008(5)
C54 0.023(5) 0.021(5) 0.015(5) -0.001(4) 0.005(4) -0.006(4)
C55 0.005(4) 0.015(4) 0.026(6) -0.001(4) -0.003(4) 0.002(4)
C56 0.022(6) 0.022(6) 0.067(11) -0.011(6) 0.030(7) -0.009(5)
C57 0.034(7) 0.034(7) 0.055(10) -0.004(7) 0.032(7) -0.018(6)
C58 0.043(8) 0.019(6) 0.022(7) 0.007(5) 0.006(6) 0.001(5)
C59 0.040(8) 0.016(6) 0.053(10) -0.008(6) 0.020(7) 0.010(5)
C60 0.038(7) 0.014(5) 0.019(6) 0.004(4) 0.009(5) -0.004(5)
C61 0.021(5) 0.009(4) 0.019(6) 0.002(4) 0.001(4) -0.001(4)
C62 0.022(5) 0.021(5) 0.024(6) 0.011(5) 0.006(5) 0.002(4)
C63 0.038(7) 0.012(5) 0.022(6) 0.003(4) 0.008(5) -0.015(4)
C64 0.027(6) 0.024(6) 0.028(7) 0.001(5) -0.019(5) -0.010(5)
C65 0.033(7) 0.040(7) 0.008(5) 0.010(5) 0.010(5) 0.013(6)
C66 0.019(5) 0.028(6) 0.017(5) -0.004(5) 0.005(4) 0.003(4)
C67 0.013(5) 0.012(5) 0.028(6) 0.003(4) -0.002(4) -0.003(4)
C68 0.018(5) 0.020(5) 0.029(7) -0.004(5) 0.007(5) -0.002(4)
C69 0.032(7) 0.049(8) 0.025(7) 0.010(6) 0.019(6) -0.013(6)
C70 0.036(7) 0.019(6) 0.032(7) 0.012(5) -0.005(6) -0.011(5)
C71 0.026(6) 0.016(5) 0.050(9) -0.002(5) 0.001(6) -0.002(5)
C72 0.018(5) 0.018(5) 0.032(7) -0.005(5) -0.006(5) 0.000(4)
C200 0.045(11) 0.072(14) 0.073(15) -0.006(11) 0.016(10) 0.013(10)
S51 0.0112(12) 0.0065(11) 0.0073(17) -0.0024(10) -0.0020(11) 0.0023(9)
C181 0.010(4) 0.010(4) 0.006(4) -0.005(3) 0.004(3) -0.002(3)
C191 0.013(4) 0.010(4) 0.008(4) 0.000(3) 0.002(3) -0.001(3)
Cl1021 0.0373(16) 0.0264(17) 0.0239(19) 0.0025(15) 0.0022(14) 0.0009(14)

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . Cl1 . 2.288(3) yes
Au1 . P1 . 2.232(3) yes
Au2 . Cl2 . 2.283(3) yes
Au2 . P2 . 2.223(3) yes
Au3 . Cl3 . 2.289(3) yes
Au3 . P3 . 2.220(3) yes
Au4 . Cl4 . 2.287(3) yes
Au4 . P4 . 2.229(3) yes
Cl101 . C100 . 1.780(8) yes
Cl102 . C100 . 1.786(8) yes
Cl201 . C200 . 1.74(2) yes
Cl202 . C200 . 1.71(2) yes
P1 . C3 . 1.791(11) yes
P1 . C25 . 1.807(12) yes
P1 . C31 . 1.812(12) yes
P2 . C10 . 1.804(10) yes
P2 . C37 . 1.815(12) yes
P2 . C43 . 1.811(11) yes
P3 . C15 . 1.800(11) yes
P3 . C49 . 1.801(11) yes
P3 . C55 . 1.814(11) yes
P4 . C22 . 1.795(12) yes
P4 . C61 . 1.797(12) yes
P4 . C67 . 1.808(11) yes
S1 . C1 . 1.723(14) yes
S1 . C4 . 1.736(11) yes
S2 . C5 . 1.728(11) yes
S2 . C8 . 1.723(11) yes
S3 . C9 . 1.736(11) yes
S3 . C12 . 1.713(13) yes
S4 . C13 . 1.731(12) yes
S4 . C16 . 1.726(12) yes
S5 . C17 . 1.744(7) yes
S5 . C20 . 1.719(7) yes
S6 . C21 . 1.719(11) yes
S6 . C24 . 1.703(15) yes
C1 . C2 . 1.335(17) yes
C1 . H11 . 0.929 no
C2 . C3 . 1.426(15) yes
C2 . H21 . 0.930 no
C3 . C4 . 1.414(16) yes
C4 . C5 . 1.440(15) yes
C5 . C6 . 1.376(13) yes
C6 . C7 . 1.425(16) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.379(15) yes
C7 . H71 . 0.934 no
C8 . C9 . 1.457(14) yes
C9 . C10 . 1.382(15) yes
C10 . C11 . 1.420(14) yes
C11 . C12 . 1.368(17) yes
C11 . H111 . 0.931 no
C12 . H121 . 0.947 no
C13 . C14 . 1.330(16) yes
C13 . H131 . 0.930 no
C14 . C15 . 1.446(15) yes
C14 . H141 . 0.932 no
C15 . C16 . 1.386(15) yes
C16 . C17 . 1.464(12) yes
C17 . C18 . 1.359(7) yes
C18 . C19 . 1.405(7) yes
C18 . H181 . 0.932 no
C19 . C20 . 1.362(7) yes
C19 . H191 . 0.933 no
C20 . C21 . 1.494(12) yes
C21 . C22 . 1.378(15) yes
C22 . C23 . 1.443(16) yes
C23 . C24 . 1.367(17) yes
C23 . H231 . 0.928 no
C24 . H241 . 0.935 no
C25 . C26 . 1.424(17) yes
C25 . C30 . 1.415(16) yes
C26 . C27 . 1.356(18) yes
C26 . H261 . 0.933 no
C27 . C28 . 1.401(19) yes
C27 . H271 . 0.928 no
C28 . C29 . 1.386(19) yes
C28 . H281 . 0.928 no
C29 . C30 . 1.385(17) yes
C29 . H291 . 0.926 no
C30 . H301 . 0.931 no
C31 . C32 . 1.404(17) yes
C31 . C36 . 1.412(15) yes
C32 . C33 . 1.376(17) yes
C32 . H321 . 0.933 no
C33 . C34 . 1.38(2) yes
C33 . H331 . 0.932 no
C34 . C35 . 1.37(2) yes
C34 . H341 . 0.931 no
C35 . C36 . 1.411(17) yes
C35 . H351 . 0.931 no
C36 . H361 . 0.929 no
C37 . C38 . 1.412(16) yes
C37 . C42 . 1.391(16) yes
C38 . C39 . 1.390(19) yes
C38 . H381 . 0.931 no
C39 . C40 . 1.38(2) yes
C39 . H391 . 0.930 no
C40 . C41 . 1.38(2) yes
C40 . H401 . 0.932 no
C41 . C42 . 1.386(19) yes
C41 . H411 . 0.929 no
C42 . H421 . 0.932 no
C43 . C44 . 1.385(16) yes
C43 . C48 . 1.370(16) yes
C44 . C45 . 1.408(18) yes
C44 . H441 . 0.931 no
C45 . C46 . 1.395(19) yes
C45 . H451 . 0.928 no
C46 . C47 . 1.353(19) yes
C46 . H461 . 0.932 no
C47 . C48 . 1.409(17) yes
C47 . H471 . 0.930 no
C48 . H481 . 0.931 no
C49 . C50 . 1.420(15) yes
C49 . C54 . 1.408(15) yes
C50 . C51 . 1.382(17) yes
C50 . H501 . 0.930 no
C51 . C52 . 1.38(2) yes
C51 . H511 . 0.930 no
C52 . C53 . 1.382(18) yes
C52 . H521 . 0.929 no
C53 . C54 . 1.388(17) yes
C53 . H531 . 0.933 no
C54 . H541 . 0.930 no
C55 . C56 . 1.383(16) yes
C55 . C60 . 1.411(17) yes
C56 . C57 . 1.38(2) yes
C56 . H561 . 0.931 no
C57 . C58 . 1.35(2) yes
C57 . H571 . 0.931 no
C58 . C59 . 1.404(19) yes
C58 . H581 . 0.929 no
C59 . C60 . 1.374(17) yes
C59 . H591 . 0.930 no
C60 . H601 . 0.930 no
C61 . C62 . 1.380(16) yes
C61 . C66 . 1.392(16) yes
C62 . C63 . 1.399(18) yes
C62 . H621 . 0.933 no
C63 . C64 . 1.432(18) yes
C63 . H631 . 0.932 no
C64 . C65 . 1.401(19) yes
C64 . H641 . 0.929 no
C65 . C66 . 1.448(17) yes
C65 . H651 . 0.930 no
C66 . H661 . 0.931 no
C67 . C68 . 1.374(17) yes
C67 . C72 . 1.399(16) yes
C68 . C69 . 1.398(18) yes
C68 . H681 . 0.930 no
C69 . C70 . 1.40(2) yes
C69 . H691 . 0.931 no
C70 . C71 . 1.35(2) yes
C70 . H701 . 0.931 no
C71 . C72 . 1.388(18) yes
C71 . H711 . 0.935 no
C72 . H721 . 0.931 no
C100 . H1001 . 0.971 no
C100 . H1002 . 0.971 no
C200 . H2001 . 0.971 no
C200 . H2002 . 0.968 no
H1811 . C181 . 0.930 no
H1911 . C191 . 0.930 no
H1003 . C1001 . 0.970 no
H1004 . C1001 . 0.970 no
C181 . C191 . 1.404(8) yes
Cl1021 . C1001 . 1.790(10) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Au1 . P1 . 177.14(11) yes
Cl2 . Au2 . P2 . 178.47(17) yes
Cl3 . Au3 . P3 . 177.22(13) yes
Cl4 . Au4 . P4 . 178.85(12) yes
Au1 . P1 . C3 . 112.1(3) yes
Au1 . P1 . C25 . 115.6(4) yes
C3 . P1 . C25 . 101.9(5) yes
Au1 . P1 . C31 . 114.5(4) yes
C3 . P1 . C31 . 106.6(5) yes
C25 . P1 . C31 . 105.0(5) yes
Au2 . P2 . C10 . 114.5(4) yes
Au2 . P2 . C37 . 113.1(4) yes
C10 . P2 . C37 . 103.4(5) yes
Au2 . P2 . C43 . 113.5(4) yes
C10 . P2 . C43 . 105.7(5) yes
C37 . P2 . C43 . 105.7(5) yes
Au3 . P3 . C15 . 110.0(3) yes
Au3 . P3 . C49 . 115.4(3) yes
C15 . P3 . C49 . 105.1(5) yes
Au3 . P3 . C55 . 115.1(3) yes
C15 . P3 . C55 . 106.0(5) yes
C49 . P3 . C55 . 104.4(5) yes
Au4 . P4 . C22 . 111.3(4) yes
Au4 . P4 . C61 . 114.9(4) yes
C22 . P4 . C61 . 104.4(5) yes
Au4 . P4 . C67 . 114.1(4) yes
C22 . P4 . C67 . 106.2(5) yes
C61 . P4 . C67 . 105.0(5) yes
C1 . S1 . C4 . 92.4(6) yes
C5 . S2 . C8 . 92.3(5) yes
C9 . S3 . C12 . 91.8(6) yes
C13 . S4 . C16 . 91.1(5) yes
C17 . S5 . C20 . 90.6(3) yes
C21 . S6 . C24 . 91.5(6) yes
S1 . C1 . C2 . 111.2(9) yes
S1 . C1 . H11 . 123.4 no
C2 . C1 . H11 . 125.3 no
C1 . C2 . C3 . 115.6(11) yes
C1 . C2 . H21 . 122.0 no
C3 . C2 . H21 . 122.4 no
C2 . C3 . P1 . 127.7(9) yes
C2 . C3 . C4 . 110.3(10) yes
P1 . C3 . C4 . 121.7(8) yes
C3 . C4 . S1 . 110.5(8) yes
C3 . C4 . C5 . 129.5(9) yes
S1 . C4 . C5 . 119.9(8) yes
C4 . C5 . S2 . 120.7(7) yes
C4 . C5 . C6 . 127.8(10) yes
S2 . C5 . C6 . 111.3(8) yes
C5 . C6 . C7 . 112.3(9) yes
C5 . C6 . H61 . 123.9 no
C7 . C6 . H61 . 123.8 no
C6 . C7 . C8 . 113.2(10) yes
C6 . C7 . H71 . 124.0 no
C8 . C7 . H71 . 122.9 no
S2 . C8 . C7 . 110.9(8) yes
S2 . C8 . C9 . 121.7(8) yes
C7 . C8 . C9 . 127.4(10) yes
C8 . C9 . S3 . 119.0(8) yes
C8 . C9 . C10 . 130.1(9) yes
S3 . C9 . C10 . 110.9(7) yes
P2 . C10 . C9 . 123.4(8) yes
P2 . C10 . C11 . 124.0(8) yes
C9 . C10 . C11 . 112.6(9) yes
C10 . C11 . C12 . 112.6(10) yes
C10 . C11 . H111 . 123.7 no
C12 . C11 . H111 . 123.7 no
S3 . C12 . C11 . 112.2(8) yes
S3 . C12 . H121 . 121.6 no
C11 . C12 . H121 . 126.2 no
S4 . C13 . C14 . 113.3(8) yes
S4 . C13 . H131 . 122.9 no
C14 . C13 . H131 . 123.8 no
C13 . C14 . C15 . 112.3(11) yes
C13 . C14 . H141 . 123.4 no
C15 . C14 . H141 . 124.3 no
C14 . C15 . P3 . 124.5(8) yes
C14 . C15 . C16 . 111.8(10) yes
P3 . C15 . C16 . 123.6(8) yes
S4 . C16 . C15 . 111.4(8) yes
S4 . C16 . C17 . 120.4(7) yes
C15 . C16 . C17 . 128.2(10) yes
C16 . C17 . S5 . 118.8(6) yes
C16 . C17 . C18 . 129.9(7) yes
S5 . C17 . C18 . 111.3(5) yes
C17 . C18 . C19 . 113.3(5) yes
C17 . C18 . H181 . 122.3 no
C19 . C18 . H181 . 124.3 no
C18 . C19 . C20 . 112.4(5) yes
C18 . C19 . H191 . 123.6 no
C20 . C19 . H191 . 124.0 no
S5 . C20 . C19 . 112.5(5) yes
S5 . C20 . C21 . 119.0(6) yes
C19 . C20 . C21 . 128.3(7) yes
C20 . C21 . S6 . 119.8(7) yes
C20 . C21 . C22 . 127.3(9) yes
S6 . C21 . C22 . 112.8(8) yes
P4 . C22 . C21 . 123.7(8) yes
P4 . C22 . C23 . 125.5(9) yes
C21 . C22 . C23 . 110.4(10) yes
C22 . C23 . C24 . 112.7(11) yes
C22 . C23 . H231 . 123.3 no
C24 . C23 . H231 . 124.0 no
C23 . C24 . S6 . 112.5(9) yes
C23 . C24 . H241 . 124.2 no
S6 . C24 . H241 . 123.3 no
P1 . C25 . C26 . 118.5(9) yes
P1 . C25 . C30 . 121.1(9) yes
C26 . C25 . C30 . 120.3(11) yes
C25 . C26 . C27 . 120.2(11) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 120.4 no
C26 . C27 . C28 . 120.3(12) yes
C26 . C27 . H271 . 119.0 no
C28 . C27 . H271 . 120.7 no
C27 . C28 . C29 . 119.3(12) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 120.5 no
C28 . C29 . C30 . 122.6(12) yes
C28 . C29 . H291 . 119.1 no
C30 . C29 . H291 . 118.3 no
C25 . C30 . C29 . 117.2(11) yes
C25 . C30 . H301 . 120.8 no
C29 . C30 . H301 . 122.0 no
P1 . C31 . C32 . 121.4(9) yes
P1 . C31 . C36 . 117.5(9) yes
C32 . C31 . C36 . 121.2(11) yes
C31 . C32 . C33 . 118.7(12) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 121.5 no
C32 . C33 . C34 . 122.0(13) yes
C32 . C33 . H331 . 119.3 no
C34 . C33 . H331 . 118.7 no
C33 . C34 . C35 . 119.1(12) yes
C33 . C34 . H341 . 121.1 no
C35 . C34 . H341 . 119.6 no
C34 . C35 . C36 . 122.2(12) yes
C34 . C35 . H351 . 119.0 no
C36 . C35 . H351 . 118.8 no
C31 . C36 . C35 . 116.8(11) yes
C31 . C36 . H361 . 121.7 no
C35 . C36 . H361 . 121.5 no
P2 . C37 . C38 . 118.1(9) yes
P2 . C37 . C42 . 123.2(9) yes
C38 . C37 . C42 . 118.7(12) yes
C37 . C38 . C39 . 119.8(12) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 120.3 no
C38 . C39 . C40 . 120.6(13) yes
C38 . C39 . H391 . 119.8 no
C40 . C39 . H391 . 119.5 no
C39 . C40 . C41 . 119.7(13) yes
C39 . C40 . H401 . 119.9 no
C41 . C40 . H401 . 120.4 no
C40 . C41 . C42 . 120.9(13) yes
C40 . C41 . H411 . 118.7 no
C42 . C41 . H411 . 120.3 no
C37 . C42 . C41 . 120.3(12) yes
C37 . C42 . H421 . 119.4 no
C41 . C42 . H421 . 120.1 no
P2 . C43 . C44 . 120.3(9) yes
P2 . C43 . C48 . 119.9(9) yes
C44 . C43 . C48 . 119.6(11) yes
C43 . C44 . C45 . 121.0(12) yes
C43 . C44 . H441 . 119.2 no
C45 . C44 . H441 . 119.8 no
C44 . C45 . C46 . 118.9(12) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 121.0 no
C45 . C46 . C47 . 119.2(12) yes
C45 . C46 . H461 . 120.0 no
C47 . C46 . H461 . 120.8 no
C46 . C47 . C48 . 122.2(12) yes
C46 . C47 . H471 . 119.3 no
C48 . C47 . H471 . 118.5 no
C47 . C48 . C43 . 119.0(12) yes
C47 . C48 . H481 . 121.0 no
C43 . C48 . H481 . 120.0 no
P3 . C49 . C50 . 123.0(8) yes
P3 . C49 . C54 . 118.9(8) yes
C50 . C49 . C54 . 118.2(10) yes
C49 . C50 . C51 . 120.4(11) yes
C49 . C50 . H501 . 119.0 no
C51 . C50 . H501 . 120.6 no
C50 . C51 . C52 . 120.0(12) yes
C50 . C51 . H511 . 120.0 no
C52 . C51 . H511 . 120.0 no
C51 . C52 . C53 . 121.0(12) yes
C51 . C52 . H521 . 119.8 no
C53 . C52 . H521 . 119.1 no
C52 . C53 . C54 . 119.9(12) yes
C52 . C53 . H531 . 120.7 no
C54 . C53 . H531 . 119.3 no
C49 . C54 . C53 . 120.5(11) yes
C49 . C54 . H541 . 118.5 no
C53 . C54 . H541 . 121.0 no
P3 . C55 . C56 . 120.4(9) yes
P3 . C55 . C60 . 120.7(8) yes
C56 . C55 . C60 . 119.0(11) yes
C55 . C56 . C57 . 119.7(12) yes
C55 . C56 . H561 . 119.3 no
C57 . C56 . H561 . 121.0 no
C56 . C57 . C58 . 122.5(13) yes
C56 . C57 . H571 . 118.1 no
C58 . C57 . H571 . 119.4 no
C57 . C58 . C59 . 118.2(12) yes
C57 . C58 . H581 . 121.1 no
C59 . C58 . H581 . 120.8 no
C58 . C59 . C60 . 121.2(13) yes
C58 . C59 . H591 . 118.9 no
C60 . C59 . H591 . 119.9 no
C55 . C60 . C59 . 119.3(11) yes
C55 . C60 . H601 . 120.0 no
C59 . C60 . H601 . 120.8 no
P4 . C61 . C62 . 119.5(9) yes
P4 . C61 . C66 . 120.2(9) yes
C62 . C61 . C66 . 120.3(11) yes
C61 . C62 . C63 . 122.4(11) yes
C61 . C62 . H621 . 119.0 no
C63 . C62 . H621 . 118.6 no
C62 . C63 . C64 . 117.7(11) yes
C62 . C63 . H631 . 121.4 no
C64 . C63 . H631 . 120.9 no
C63 . C64 . C65 . 121.4(12) yes
C63 . C64 . H641 . 118.8 no
C65 . C64 . H641 . 119.8 no
C64 . C65 . C66 . 118.2(12) yes
C64 . C65 . H651 . 120.5 no
C66 . C65 . H651 . 121.3 no
C65 . C66 . C61 . 120.0(11) yes
C65 . C66 . H661 . 120.6 no
C61 . C66 . H661 . 119.4 no
P4 . C67 . C68 . 123.6(9) yes
P4 . C67 . C72 . 118.2(9) yes
C68 . C67 . C72 . 118.1(11) yes
C67 . C68 . C69 . 121.5(12) yes
C67 . C68 . H681 . 119.7 no
C69 . C68 . H681 . 118.8 no
C68 . C69 . C70 . 119.1(12) yes
C68 . C69 . H691 . 121.2 no
C70 . C69 . H691 . 119.6 no
C69 . C70 . C71 . 119.8(11) yes
C69 . C70 . H701 . 120.2 no
C71 . C70 . H701 . 120.0 no
C70 . C71 . C72 . 121.0(12) yes
C70 . C71 . H711 . 119.9 no
C72 . C71 . H711 . 119.1 no
C67 . C72 . C71 . 120.5(12) yes
C67 . C72 . H721 . 118.9 no
C71 . C72 . H721 . 120.6 no
Cl102 . C100 . Cl101 . 110.0(5) yes
Cl102 . C100 . H1001 . 109.8 no
Cl101 . C100 . H1001 . 110.3 no
Cl102 . C100 . H1002 . 108.3 no
Cl101 . C100 . H1002 . 108.7 no
H1001 . C100 . H1002 . 109.7 no
Cl201 . C200 . Cl202 . 113.8(14) yes
Cl201 . C200 . H2001 . 107.6 no
Cl202 . C200 . H2001 . 109.6 no
Cl201 . C200 . H2002 . 107.6 no
Cl202 . C200 . H2002 . 108.4 no
H2001 . C200 . H2002 . 109.8 no
C20 . S51 . C17 . 90.4(4) yes
H1811 . C181 . C17 . 123.4 no
H1811 . C181 . C191 . 124.0 no
C17 . C181 . C191 . 112.5(6) yes
C181 . C191 . H1911 . 123.2 no
C181 . C191 . C20 . 113.3(6) yes
H1911 . C191 . C20 . 123.4 no
Cl1021 . C1001 . Cl101 . 108.9(10) yes
Cl1021 . C1001 . H1003 . 110.2 no
Cl101 . C1001 . H1003 . 110.3 no
Cl1021 . C1001 . H1004 . 108.9 no
Cl101 . C1001 . H1004 . 109.0 no
H1003 . C1001 . H1004 . 109.5 no

#===============================================================================
data_[(ph2)P]2T3
_database_code_depnum_ccdc_archive 'CCDC 749960'
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C36 H26 P2 S3'
_chemical_formula_moiety         'C36 H26 P2 S3'
_chemical_formula_weight         616.69
#=============================================================
# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

#------------------------------------------------
_cell_length_a                   9.3829(7)
_cell_length_b                   11.5838(9)
_cell_length_c                   14.4954(12)
_cell_angle_alpha                89.673(4)
_cell_angle_beta                 72.855(4)
_cell_angle_gamma                80.512(4)
_cell_volume                     1483.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4744
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.90
_cell_measurement_temperature    173(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03

_exptl_crystal_density_diffrn    1.381
# Non-dispersive F(000):
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.989

_exptl_special_details           
;

;

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'area detector'
_diffrn_ambient_temperature      173(2)
_diffrn_reflns_number            24601
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         28.07
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.07
_diffrn_measured_fraction_theta_full 0.983

_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19

#==========================================================================
# 8. REFINEMENT DATA

_reflns_number_total             7094
_reflns_number_gt                4542
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.2014P] where P=(Fo^2^+2Fc^2^)/3'

_refine_ls_number_reflns         7094
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.068

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

#---------------------------------------------------------
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type           full

# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment    constr

# none if no extinction,
_refine_ls_extinction_method     None

#==========================================================
# 9. General computing

_computing_data_collection       ' Bruker X8 APEX II'
_computing_data_reduction        ' Bruker X8 APEX II'
_computing_cell_refinement       ' Bruker X8 APEX II'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  ?
_computing_molecular_graphics    ORTEP/PovRay
#===================================================================
# 10. ATOMIC COORDINATES AND THERMAL PARAMETERS

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'
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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.4845(3) 0.0212(2) 1.2515(2) 0.0343(7) Uani 1 1 d . . .
H1 H -0.5582 -0.0232 1.2457 0.041 Uiso 1 1 calc R . .
C2 C -0.5010(3) 0.0918(2) 1.3284(2) 0.0318(6) Uani 1 1 d . . .
H2 H -0.5883 0.1016 1.3833 0.038 Uiso 1 1 calc R . .
C3 C -0.3760(3) 0.1508(2) 1.32074(18) 0.0238(5) Uani 1 1 d . . .
C4 C -0.2656(3) 0.1210(2) 1.23396(18) 0.0227(5) Uani 1 1 d . . .
C5 C -0.1232(3) 0.1611(2) 1.18902(18) 0.0224(5) Uani 1 1 d . . .
C6 C -0.0551(3) 0.1650(2) 1.09219(18) 0.0265(6) Uani 1 1 d . . .
H6 H -0.0986 0.1441 1.0445 0.032 Uiso 1 1 calc R . .
C7 C 0.0855(3) 0.2030(2) 1.06958(18) 0.0274(6) Uani 1 1 d . . .
H7 H 0.1458 0.2101 1.0051 0.033 Uiso 1 1 calc R . .
C8 C 0.1274(3) 0.2287(2) 1.14835(17) 0.0216(5) Uani 1 1 d . . .
C9 C 0.2593(3) 0.2748(2) 1.15444(18) 0.0226(5) Uani 1 1 d . . .
C10 C 0.3966(3) 0.2774(2) 1.08448(18) 0.0222(5) Uani 1 1 d . . .
C11 C 0.4951(3) 0.3302(2) 1.12281(19) 0.0274(6) Uani 1 1 d . . .
H11 H 0.5948 0.3381 1.0858 0.033 Uiso 1 1 calc R . .
C12 C 0.4344(3) 0.3682(2) 1.2163(2) 0.0312(6) Uani 1 1 d . . .
H12 H 0.4856 0.4057 1.2518 0.037 Uiso 1 1 calc R . .
C13 C -0.5685(3) 0.2999(2) 1.47950(18) 0.0251(5) Uani 1 1 d . . .
C14 C -0.6471(3) 0.4106(2) 1.47352(19) 0.0300(6) Uani 1 1 d . . .
H14 H -0.5958 0.4652 1.4334 0.036 Uiso 1 1 calc R . .
C15 C -0.7983(3) 0.4434(3) 1.5245(2) 0.0406(7) Uani 1 1 d . . .
H15 H -0.8497 0.5200 1.5199 0.049 Uiso 1 1 calc R . .
C16 C -0.8740(3) 0.3642(3) 1.5822(2) 0.0424(7) Uani 1 1 d . . .
H16 H -0.9788 0.3851 1.6156 0.051 Uiso 1 1 calc R . .
C17 C -0.7970(3) 0.2544(3) 1.5912(2) 0.0391(7) Uani 1 1 d . . .
H17 H -0.8488 0.2002 1.6316 0.047 Uiso 1 1 calc R . .
C18 C -0.6448(3) 0.2229(2) 1.54167(19) 0.0329(6) Uani 1 1 d . . .
H18 H -0.5920 0.1482 1.5501 0.039 Uiso 1 1 calc R . .
C19 C -0.2880(3) 0.1802(2) 1.49165(18) 0.0247(5) Uani 1 1 d . . .
C20 C -0.2339(3) 0.0610(2) 1.48154(19) 0.0294(6) Uani 1 1 d . . .
H20 H -0.2391 0.0169 1.4279 0.035 Uiso 1 1 calc R . .
C21 C -0.1719(3) 0.0051(2) 1.5498(2) 0.0349(7) Uani 1 1 d . . .
H21 H -0.1353 -0.0769 1.5426 0.042 Uiso 1 1 calc R . .
C22 C -0.1635(3) 0.0678(2) 1.6272(2) 0.0347(7) Uani 1 1 d . . .
H22 H -0.1217 0.0291 1.6736 0.042 Uiso 1 1 calc R . .
C23 C -0.2153(3) 0.1869(2) 1.6382(2) 0.0344(6) Uani 1 1 d . . .
H23 H -0.2094 0.2304 1.6919 0.041 Uiso 1 1 calc R . .
C24 C -0.2761(3) 0.2424(2) 1.57020(19) 0.0330(6) Uani 1 1 d . . .
H24 H -0.3105 0.3246 1.5773 0.040 Uiso 1 1 calc R . .
C25 C 0.3575(2) 0.33376(19) 0.90051(17) 0.0207(5) Uani 1 1 d . . .
C26 C 0.3946(3) 0.3249(2) 0.80053(19) 0.0287(6) Uani 1 1 d . . .
H26 H 0.4661 0.2601 0.7661 0.034 Uiso 1 1 calc R . .
C27 C 0.3293(3) 0.4086(2) 0.7501(2) 0.0318(6) Uani 1 1 d . . .
H27 H 0.3581 0.4024 0.6815 0.038 Uiso 1 1 calc R . .
C28 C 0.2219(3) 0.5012(2) 0.7997(2) 0.0337(7) Uani 1 1 d . . .
H28 H 0.1760 0.5584 0.7653 0.040 Uiso 1 1 calc R . .
C29 C 0.1818(3) 0.5105(2) 0.8984(2) 0.0336(6) Uani 1 1 d . . .
H29 H 0.1070 0.5737 0.9324 0.040 Uiso 1 1 calc R . .
C30 C 0.2502(3) 0.4276(2) 0.94936(19) 0.0278(6) Uani 1 1 d . . .
H30 H 0.2231 0.4355 1.0178 0.033 Uiso 1 1 calc R . .
C31 C 0.6454(3) 0.2319(2) 0.91331(17) 0.0232(5) Uani 1 1 d . . .
C32 C 0.7551(3) 0.1314(2) 0.89537(18) 0.0282(6) Uani 1 1 d . . .
H32 H 0.7254 0.0569 0.9081 0.034 Uiso 1 1 calc R . .
C33 C 0.9076(3) 0.1387(3) 0.8591(2) 0.0365(7) Uani 1 1 d . . .
H33 H 0.9813 0.0693 0.8471 0.044 Uiso 1 1 calc R . .
C34 C 0.9527(3) 0.2459(3) 0.84036(19) 0.0354(7) Uani 1 1 d . . .
H34 H 1.0573 0.2507 0.8172 0.043 Uiso 1 1 calc R . .
C35 C 0.8456(3) 0.3461(2) 0.85528(19) 0.0335(6) Uani 1 1 d . . .
H35 H 0.8765 0.4199 0.8411 0.040 Uiso 1 1 calc R . .
C36 C 0.6935(3) 0.3401(2) 0.89077(19) 0.0298(6) Uani 1 1 d . . .
H36 H 0.6205 0.4097 0.9000 0.036 Uiso 1 1 calc R . .
P1 P -0.36849(7) 0.26418(6) 1.40579(5) 0.02465(16) Uani 1 1 d . . .
P2 P 0.44633(7) 0.21548(5) 0.96129(5) 0.02329(16) Uani 1 1 d . . .
S1 S -0.31514(7) 0.02084(6) 1.16518(5) 0.03036(17) Uani 1 1 d . . .
S2 S -0.00938(7) 0.20250(5) 1.25340(5) 0.02422(15) Uani 1 1 d . . .
S3 S 0.25408(7) 0.34046(6) 1.26292(5) 0.03145(17) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0253(14) 0.0386(15) 0.0370(17) -0.0076(13) -0.0018(12) -0.0133(12)
C2 0.0292(14) 0.0338(15) 0.0289(16) -0.0022(12) 0.0008(12) -0.0125(12)
C3 0.0249(12) 0.0237(12) 0.0220(14) 0.0000(11) -0.0054(11) -0.0044(10)
C4 0.0224(12) 0.0224(12) 0.0237(14) 0.0016(11) -0.0079(11) -0.0028(10)
C5 0.0233(12) 0.0230(12) 0.0207(13) -0.0001(10) -0.0063(10) -0.0035(10)
C6 0.0280(13) 0.0335(14) 0.0203(14) -0.0014(11) -0.0087(11) -0.0091(11)
C7 0.0260(13) 0.0364(15) 0.0192(14) 0.0001(11) -0.0040(11) -0.0084(11)
C8 0.0187(11) 0.0246(12) 0.0199(13) 0.0023(10) -0.0036(10) -0.0035(10)
C9 0.0263(13) 0.0238(12) 0.0201(13) 0.0031(10) -0.0110(11) -0.0040(10)
C10 0.0247(12) 0.0204(12) 0.0232(13) 0.0051(10) -0.0107(11) -0.0025(10)
C11 0.0240(13) 0.0330(14) 0.0280(15) 0.0058(12) -0.0100(11) -0.0085(11)
C12 0.0317(14) 0.0404(16) 0.0291(16) 0.0057(13) -0.0151(12) -0.0168(12)
C13 0.0275(13) 0.0282(13) 0.0185(13) -0.0031(11) -0.0049(11) -0.0048(11)
C14 0.0321(14) 0.0351(15) 0.0251(15) 0.0023(12) -0.0119(12) -0.0057(12)
C15 0.0383(16) 0.0436(17) 0.0387(18) -0.0020(14) -0.0167(14) 0.0062(14)
C16 0.0257(14) 0.060(2) 0.0364(18) -0.0155(15) -0.0036(13) -0.0041(14)
C17 0.0376(16) 0.0442(17) 0.0297(17) -0.0079(13) 0.0027(13) -0.0134(14)
C18 0.0369(15) 0.0280(14) 0.0277(16) -0.0037(12) 0.0001(12) -0.0063(12)
C19 0.0221(12) 0.0274(13) 0.0220(14) 0.0004(11) -0.0019(11) -0.0055(10)
C20 0.0289(14) 0.0300(14) 0.0292(15) -0.0010(12) -0.0067(12) -0.0085(11)
C21 0.0292(14) 0.0325(15) 0.0418(18) 0.0069(13) -0.0100(13) -0.0036(12)
C22 0.0285(14) 0.0448(17) 0.0314(16) 0.0085(14) -0.0102(12) -0.0059(13)
C23 0.0316(14) 0.0489(17) 0.0237(15) -0.0031(13) -0.0085(12) -0.0088(13)
C24 0.0369(15) 0.0307(14) 0.0297(16) -0.0033(12) -0.0088(13) -0.0032(12)
C25 0.0195(11) 0.0223(12) 0.0214(13) 0.0018(10) -0.0070(10) -0.0049(10)
C26 0.0280(13) 0.0287(14) 0.0280(15) -0.0039(12) -0.0074(12) -0.0030(11)
C27 0.0364(15) 0.0412(16) 0.0232(15) 0.0065(13) -0.0133(12) -0.0141(13)
C28 0.0331(15) 0.0329(15) 0.0423(18) 0.0116(13) -0.0212(14) -0.0083(12)
C29 0.0287(14) 0.0251(14) 0.0431(18) 0.0004(13) -0.0083(13) 0.0021(11)
C30 0.0291(13) 0.0275(13) 0.0252(15) -0.0002(11) -0.0071(11) -0.0021(11)
C31 0.0197(12) 0.0315(13) 0.0176(13) -0.0012(11) -0.0059(10) -0.0014(10)
C32 0.0332(14) 0.0283(13) 0.0230(14) -0.0031(11) -0.0135(12) 0.0044(11)
C33 0.0272(14) 0.0483(17) 0.0284(16) -0.0066(13) -0.0096(12) 0.0117(13)
C34 0.0196(13) 0.064(2) 0.0206(14) -0.0041(14) -0.0039(11) -0.0039(13)
C35 0.0322(15) 0.0448(16) 0.0232(15) -0.0025(13) -0.0046(12) -0.0123(13)
C36 0.0260(13) 0.0299(14) 0.0311(16) -0.0026(12) -0.0067(12) -0.0010(11)
P1 0.0257(3) 0.0251(3) 0.0216(4) -0.0001(3) -0.0037(3) -0.0061(3)
P2 0.0213(3) 0.0231(3) 0.0250(4) 0.0001(3) -0.0070(3) -0.0021(3)
S1 0.0256(3) 0.0339(4) 0.0297(4) -0.0087(3) -0.0031(3) -0.0087(3)
S2 0.0220(3) 0.0317(3) 0.0194(3) 0.0017(3) -0.0057(3) -0.0065(3)
S3 0.0321(4) 0.0423(4) 0.0223(4) -0.0004(3) -0.0086(3) -0.0121(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.343(4) . ?
C1 S1 1.707(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.429(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 P1 1.830(2) . ?
C4 C5 1.453(3) . ?
C4 S1 1.738(2) . ?
C5 C6 1.364(3) . ?
C5 S2 1.734(2) . ?
C6 C7 1.406(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.362(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.452(3) . ?
C8 S2 1.740(2) . ?
C9 C10 1.389(3) . ?
C9 S3 1.735(3) . ?
C10 C11 1.425(3) . ?
C10 P2 1.826(3) . ?
C11 C12 1.350(4) . ?
C11 H11 0.9500 . ?
C12 S3 1.711(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 C18 1.393(3) . ?
C13 P1 1.845(2) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 C24 1.392(3) . ?
C19 P1 1.834(2) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 C30 1.387(3) . ?
C25 P2 1.842(2) . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C36 1.405(3) . ?
C31 P2 1.833(2) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
C2 C1 S1 112.0(2) . . ?
C2 C1 H1 124.0 . . ?
S1 C1 H1 124.0 . . ?
C1 C2 C3 114.2(2) . . ?
C1 C2 H2 122.9 . . ?
C3 C2 H2 122.9 . . ?
C4 C3 C2 110.7(2) . . ?
C4 C3 P1 123.02(18) . . ?
C2 C3 P1 125.90(19) . . ?
C3 C4 C5 132.5(2) . . ?
C3 C4 S1 111.58(18) . . ?
C5 C4 S1 115.89(18) . . ?
C6 C5 C4 126.2(2) . . ?
C6 C5 S2 110.19(18) . . ?
C4 C5 S2 123.55(19) . . ?
C5 C6 C7 113.6(2) . . ?
C5 C6 H6 123.2 . . ?
C7 C6 H6 123.2 . . ?
C8 C7 C6 114.0(2) . . ?
C8 C7 H7 123.0 . . ?
C6 C7 H7 123.0 . . ?
C7 C8 C9 130.1(2) . . ?
C7 C8 S2 109.88(17) . . ?
C9 C8 S2 120.03(19) . . ?
C10 C9 C8 130.2(2) . . ?
C10 C9 S3 111.06(18) . . ?
C8 C9 S3 118.78(18) . . ?
C9 C10 C11 111.1(2) . . ?
C9 C10 P2 124.21(18) . . ?
C11 C10 P2 124.69(19) . . ?
C12 C11 C10 114.2(2) . . ?
C12 C11 H11 122.9 . . ?
C10 C11 H11 122.9 . . ?
C11 C12 S3 111.7(2) . . ?
C11 C12 H12 124.1 . . ?
S3 C12 H12 124.1 . . ?
C14 C13 C18 118.0(2) . . ?
C14 C13 P1 117.98(19) . . ?
C18 C13 P1 123.99(19) . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 118.3(2) . . ?
C20 C19 P1 124.4(2) . . ?
C24 C19 P1 117.19(18) . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C19 121.4(2) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C30 118.4(2) . . ?
C26 C25 P2 117.84(18) . . ?
C30 C25 P2 123.65(19) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.3(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C36 118.0(2) . . ?
C32 C31 P2 118.24(19) . . ?
C36 C31 P2 123.73(18) . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C3 P1 C19 103.19(11) . . ?
C3 P1 C13 101.58(11) . . ?
C19 P1 C13 100.07(11) . . ?
C10 P2 C31 101.95(11) . . ?
C10 P2 C25 102.22(11) . . ?
C31 P2 C25 100.39(11) . . ?
C1 S1 C4 91.49(12) . . ?
C5 S2 C8 92.31(12) . . ?
C12 S3 C9 91.96(12) . . ?

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
S1 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 P1 173.3(2) . . . . ?
C2 C3 C4 C5 175.7(2) . . . . ?
P1 C3 C4 C5 2.3(4) . . . . ?
C2 C3 C4 S1 -0.9(3) . . . . ?
P1 C3 C4 S1 -174.21(13) . . . . ?
C3 C4 C5 C6 -150.4(3) . . . . ?
S1 C4 C5 C6 26.0(3) . . . . ?
C3 C4 C5 S2 33.9(4) . . . . ?
S1 C4 C5 S2 -149.65(15) . . . . ?
C4 C5 C6 C7 -177.3(2) . . . . ?
S2 C5 C6 C7 -1.2(3) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 -176.9(2) . . . . ?
C6 C7 C8 S2 1.1(3) . . . . ?
C7 C8 C9 C10 -18.8(4) . . . . ?
S2 C8 C9 C10 163.3(2) . . . . ?
C7 C8 C9 S3 160.2(2) . . . . ?
S2 C8 C9 S3 -17.7(3) . . . . ?
C8 C9 C10 C11 -179.3(2) . . . . ?
S3 C9 C10 C11 1.7(2) . . . . ?
C8 C9 C10 P2 -1.7(4) . . . . ?
S3 C9 C10 P2 179.22(12) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
P2 C10 C11 C12 -178.96(18) . . . . ?
C10 C11 C12 S3 0.5(3) . . . . ?
C18 C13 C14 C15 -2.3(4) . . . . ?
P1 C13 C14 C15 178.4(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 2.3(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C13 -2.2(4) . . . . ?
C14 C13 C18 C17 3.8(4) . . . . ?
P1 C13 C18 C17 -177.0(2) . . . . ?
C24 C19 C20 C21 1.1(4) . . . . ?
P1 C19 C20 C21 178.72(19) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C19 0.9(4) . . . . ?
C20 C19 C24 C23 -1.5(4) . . . . ?
P1 C19 C24 C23 -179.3(2) . . . . ?
C30 C25 C26 C27 1.5(4) . . . . ?
P2 C25 C26 C27 178.20(19) . . . . ?
C25 C26 C27 C28 -1.9(4) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
P2 C25 C30 C29 -176.47(18) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C36 C31 C32 C33 1.9(4) . . . . ?
P2 C31 C32 C33 -179.95(19) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C35 -1.8(4) . . . . ?
C33 C34 C35 C36 1.3(4) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C32 C31 C36 C35 -2.4(4) . . . . ?
P2 C31 C36 C35 179.7(2) . . . . ?
C4 C3 P1 C19 -96.6(2) . . . . ?
C2 C3 P1 C19 91.1(2) . . . . ?
C4 C3 P1 C13 160.0(2) . . . . ?
C2 C3 P1 C13 -12.3(2) . . . . ?
C20 C19 P1 C3 6.2(2) . . . . ?
C24 C19 P1 C3 -176.19(19) . . . . ?
C20 C19 P1 C13 110.8(2) . . . . ?
C24 C19 P1 C13 -71.6(2) . . . . ?
C14 C13 P1 C3 -113.6(2) . . . . ?
C18 C13 P1 C3 67.2(2) . . . . ?
C14 C13 P1 C19 140.5(2) . . . . ?
C18 C13 P1 C19 -38.7(2) . . . . ?
C9 C10 P2 C31 -173.39(19) . . . . ?
C11 C10 P2 C31 3.8(2) . . . . ?
C9 C10 P2 C25 83.1(2) . . . . ?
C11 C10 P2 C25 -99.7(2) . . . . ?
C32 C31 P2 C10 110.2(2) . . . . ?
C36 C31 P2 C10 -71.8(2) . . . . ?
C32 C31 P2 C25 -144.8(2) . . . . ?
C36 C31 P2 C25 33.2(2) . . . . ?
C26 C25 P2 C10 169.02(19) . . . . ?
C30 C25 P2 C10 -14.4(2) . . . . ?
C26 C25 P2 C31 64.2(2) . . . . ?
C30 C25 P2 C31 -119.2(2) . . . . ?
C2 C1 S1 C4 -0.9(2) . . . . ?
C3 C4 S1 C1 1.03(19) . . . . ?
C5 C4 S1 C1 -176.14(19) . . . . ?
C6 C5 S2 C8 1.53(19) . . . . ?
C4 C5 S2 C8 177.8(2) . . . . ?
C7 C8 S2 C5 -1.52(19) . . . . ?
C9 C8 S2 C5 176.7(2) . . . . ?
C11 C12 S3 C9 0.4(2) . . . . ?
C10 C9 S3 C12 -1.22(19) . . . . ?
C8 C9 S3 C12 179.60(19) . . . . ?