# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1429515'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Numerous crystals were investigated but the quality was always relatively low.
;

# Added during the CSD deposition process: Monday 5th of October 2015 03:18:49 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H32 P4'
_chemical_formula_sum            'C41 H32 P4'
_chemical_formula_weight         648.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0357(4)
_cell_length_b                   14.2215(5)
_cell_length_c                   26.5604(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.960(2)
_cell_angle_gamma                90
_cell_volume                     3371.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      27.30

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.253
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   'SADABS; Bruker,2013'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55110
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_av_R_equivalents  0.2248
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6904
_reflns_number_gt                4391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+1.3924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6904
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.35351(9) 0.65625(6) 0.08438(3) 0.0197(2) Uani 1 1 d . . . . .
P2 P 0.18152(9) 0.79324(6) 0.00888(3) 0.0204(2) Uani 1 1 d . . . . .
P3 P 0.28973(11) 0.66012(6) 0.00328(3) 0.0287(2) Uani 1 1 d . . . . .
C1 C 0.2722(3) 0.7541(2) 0.10904(11) 0.0205(7) Uani 1 1 d . . . . .
C2 C 0.1844(3) 0.8154(2) 0.07380(11) 0.0200(7) Uani 1 1 d . . . . .
C3 C 0.1221(3) 0.8837(2) 0.10206(11) 0.0216(7) Uani 1 1 d . . . . .
H3 H 0.0582 0.9336 0.0885 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1709(3) 0.8655(2) 0.15461(11) 0.0202(7) Uani 1 1 d . . . . .
C5 C 0.2632(3) 0.7852(2) 0.15835(11) 0.0221(7) Uani 1 1 d . . . . .
H5 H 0.3110 0.7571 0.1891 0.026 Uiso 1 1 calc R U . . .
P4 P 0.12037(9) 0.94021(6) 0.20402(3) 0.0216(2) Uani 1 1 d . . . . .
C11 C 0.2905(3) 0.5509(2) 0.11291(13) 0.0233(7) Uani 1 1 d . . . . .
C12 C 0.1697(4) 0.4997(2) 0.08854(14) 0.0314(8) Uani 1 1 d . . . . .
H12 H 0.1273 0.5144 0.0544 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1109(4) 0.4270(2) 0.11390(16) 0.0376(10) Uani 1 1 d . . . . .
H13 H 0.0280 0.3921 0.0971 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1707(5) 0.4049(3) 0.16282(17) 0.0458(10) Uani 1 1 d . . . . .
H14 H 0.1292 0.3553 0.1801 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2916(5) 0.4548(3) 0.18709(16) 0.0505(11) Uani 1 1 d . . . . .
H15 H 0.3338 0.4392 0.2211 0.061 Uiso 1 1 calc R U . . .
C16 C 0.3522(4) 0.5274(3) 0.16240(14) 0.0370(9) Uani 1 1 d . . . . .
H16 H 0.4361 0.5613 0.1793 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5545(3) 0.6564(2) 0.10267(12) 0.0227(7) Uani 1 1 d . . . . .
C22 C 0.6388(4) 0.5801(3) 0.09043(15) 0.0363(9) Uani 1 1 d . . . . .
H22 H 0.5899 0.5269 0.0737 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7925(4) 0.5814(3) 0.10245(16) 0.0460(11) Uani 1 1 d . . . . .
H23 H 0.8490 0.5283 0.0949 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8649(4) 0.6589(3) 0.12521(15) 0.0458(11) Uani 1 1 d . . . . .
H24 H 0.9712 0.6596 0.1328 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7843(4) 0.7356(3) 0.13712(14) 0.0411(10) Uani 1 1 d . . . . .
H25 H 0.8345 0.7894 0.1527 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6284(4) 0.7338(2) 0.12614(12) 0.0293(8) Uani 1 1 d . . . . .
H26 H 0.5723 0.7862 0.1348 0.035 Uiso 1 1 calc R U . . .
C31 C -0.0084(3) 0.7866(2) -0.02465(11) 0.0195(7) Uani 1 1 d . . . . .
C32 C -0.1104(4) 0.7325(2) -0.00353(12) 0.0275(8) Uani 1 1 d . . . . .
H32 H -0.0815 0.7047 0.0291 0.033 Uiso 1 1 calc R U . . .
C33 C -0.2541(4) 0.7183(3) -0.02934(14) 0.0336(9) Uani 1 1 d . . . . .
H33 H -0.3237 0.6817 -0.0143 0.040 Uiso 1 1 calc R U . . .
C34 C -0.2956(4) 0.7575(2) -0.07702(13) 0.0282(8) Uani 1 1 d . . . . .
H34 H -0.3931 0.7466 -0.0952 0.034 Uiso 1 1 calc R U . . .
C35 C -0.1964(4) 0.8122(2) -0.09810(12) 0.0270(8) Uani 1 1 d . . . . .
H35 H -0.2264 0.8402 -0.1306 0.032 Uiso 1 1 calc R U . . .
C36 C -0.0524(3) 0.8270(2) -0.07243(11) 0.0222(7) Uani 1 1 d . . . . .
H36 H 0.0159 0.8646 -0.0874 0.027 Uiso 1 1 calc R U . . .
C41 C 0.2690(3) 0.8881(2) -0.02106(11) 0.0212(7) Uani 1 1 d . . . . .
C42 C 0.4003(4) 0.8734(2) -0.04075(12) 0.0262(8) Uani 1 1 d . . . . .
H42 H 0.4442 0.8126 -0.0389 0.031 Uiso 1 1 calc R U . . .
C43 C 0.4683(4) 0.9462(3) -0.06304(13) 0.0334(9) Uani 1 1 d . . . . .
H43 H 0.5583 0.9352 -0.0765 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4056(4) 1.0345(2) -0.06575(13) 0.0324(8) Uani 1 1 d . . . . .
H44 H 0.4513 1.0844 -0.0815 0.039 Uiso 1 1 calc R U . . .
C45 C 0.2760(4) 1.0506(3) -0.04548(15) 0.0368(9) Uani 1 1 d . . . . .
H45 H 0.2334 1.1118 -0.0469 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2083(4) 0.9779(2) -0.02310(14) 0.0308(8) Uani 1 1 d . . . . .
H46 H 0.1196 0.9895 -0.0090 0.037 Uiso 1 1 calc R U . . .
C51 C 0.1684(3) 0.8662(2) 0.26085(11) 0.0208(7) Uani 1 1 d . . . . .
C52 C 0.1010(4) 0.7781(2) 0.26201(13) 0.0290(8) Uani 1 1 d . . . . .
H52 H 0.0367 0.7559 0.2327 0.035 Uiso 1 1 calc R U . . .
C53 C 0.1268(4) 0.7223(3) 0.30545(14) 0.0347(9) Uani 1 1 d . . . . .
H53 H 0.0819 0.6619 0.3053 0.042 Uiso 1 1 calc R U . . .
C54 C 0.2169(4) 0.7542(3) 0.34860(13) 0.0337(9) Uani 1 1 d . . . . .
H54 H 0.2335 0.7165 0.3785 0.040 Uiso 1 1 calc R U . . .
C55 C 0.2826(4) 0.8411(3) 0.34799(13) 0.0359(9) Uani 1 1 d . . . . .
H55 H 0.3451 0.8635 0.3777 0.043 Uiso 1 1 calc R U . . .
C56 C 0.2590(4) 0.8967(2) 0.30466(12) 0.0303(8) Uani 1 1 d . . . . .
H56 H 0.3057 0.9566 0.3050 0.036 Uiso 1 1 calc R U . . .
C61 C 0.2723(4) 1.0274(2) 0.21277(11) 0.0223(7) Uani 1 1 d . . . . .
C62 C 0.2499(4) 1.1111(2) 0.23819(12) 0.0288(8) Uani 1 1 d . . . . .
H62 H 0.1618 1.1192 0.2531 0.035 Uiso 1 1 calc R U . . .
C63 C 0.3559(5) 1.1825(2) 0.24177(13) 0.0365(9) Uani 1 1 d . . . . .
H63 H 0.3395 1.2389 0.2593 0.044 Uiso 1 1 calc R U . . .
C64 C 0.4844(4) 1.1728(3) 0.22033(13) 0.0362(9) Uani 1 1 d . . . . .
H64 H 0.5549 1.2227 0.2220 0.043 Uiso 1 1 calc R U . . .
C65 C 0.5090(4) 1.0895(3) 0.19636(13) 0.0380(9) Uani 1 1 d . . . . .
H65 H 0.5989 1.0812 0.1825 0.046 Uiso 1 1 calc R U . . .
C66 C 0.4038(4) 1.0178(2) 0.19234(13) 0.0287(8) Uani 1 1 d . . . . .
H66 H 0.4221 0.9612 0.1753 0.034 Uiso 1 1 calc R U . . .


_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
P1 C1 1.748(3) . ?
P1 C21 1.805(3) . ?
P1 C11 1.810(3) . ?
P1 P3 2.1419(12) . ?
P2 C2 1.749(3) . ?
P2 C31 1.808(3) . ?
P2 C41 1.810(3) . ?
P2 P3 2.1465(12) . ?
C1 C5 1.396(4) . ?
C1 C2 1.426(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.420(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(4) . ?
C4 P4 1.802(3) . ?
C5 H5 0.9500 . ?
P4 C51 1.836(3) . ?
P4 C61 1.837(3) . ?
C11 C12 1.386(4) . ?
C11 C16 1.387(5) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.385(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.385(4) . ?
C31 C36 1.394(4) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.385(4) . ?
C41 C46 1.387(4) . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.384(4) . ?
C51 C52 1.395(4) . ?
C52 C53 1.390(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.388(4) . ?
C61 C62 1.399(4) . ?
C62 C63 1.389(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(5) . ?
C65 H65 0.9500 . ?
C66 H66 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
C1 P1 C21 111.24(15) . . ?
C1 P1 C11 108.91(15) . . ?
C21 P1 C11 104.90(14) . . ?
C1 P1 P3 107.06(11) . . ?
C21 P1 P3 111.86(11) . . ?
C11 P1 P3 112.91(11) . . ?
C2 P2 C31 111.23(14) . . ?
C2 P2 C41 111.01(14) . . ?
C31 P2 C41 105.58(14) . . ?
C2 P2 P3 106.87(11) . . ?
C31 P2 P3 109.10(10) . . ?
C41 P2 P3 113.11(11) . . ?
P1 P3 P2 90.41(4) . . ?
C5 C1 C2 108.3(3) . . ?
C5 C1 P1 133.8(2) . . ?
C2 C1 P1 117.6(2) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 P2 135.2(2) . . ?
C1 C2 P2 117.3(2) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 P4 129.9(2) . . ?
C3 C4 P4 122.2(2) . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
C4 P4 C51 101.90(14) . . ?
C4 P4 C61 102.77(15) . . ?
C51 P4 C61 101.93(14) . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 121.1(3) . . ?
C16 C11 P1 119.3(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 P1 121.1(3) . . ?
C22 C21 P1 120.0(3) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 120.7(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C31 C36 119.0(3) . . ?
C32 C31 P2 118.0(2) . . ?
C36 C31 P2 122.8(2) . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C42 C41 C46 118.8(3) . . ?
C42 C41 P2 120.8(2) . . ?
C46 C41 P2 120.4(2) . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C56 C51 C52 117.8(3) . . ?
C56 C51 P4 123.0(2) . . ?
C52 C51 P4 119.0(2) . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 119.2(3) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 120.9(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.9(3) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C66 C61 C62 118.0(3) . . ?
C66 C61 P4 123.6(3) . . ?
C62 C61 P4 118.3(2) . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 121.0(3) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C65 118.9(3) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 121.0(3) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?

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
C21 P1 C1 C5 -63.5(4) . . . . ?
C11 P1 C1 C5 51.7(4) . . . . ?
P3 P1 C1 C5 174.0(3) . . . . ?
C21 P1 C1 C2 122.3(2) . . . . ?
C11 P1 C1 C2 -122.5(3) . . . . ?
P3 P1 C1 C2 -0.2(3) . . . . ?
C5 C1 C2 C3 0.0(4) . . . . ?
P1 C1 C2 C3 175.6(2) . . . . ?
C5 C1 C2 P2 178.3(2) . . . . ?
P1 C1 C2 P2 -6.1(4) . . . . ?
C31 P2 C2 C3 -54.0(4) . . . . ?
C41 P2 C2 C3 63.2(4) . . . . ?
P3 P2 C2 C3 -173.0(3) . . . . ?
C31 P2 C2 C1 128.3(2) . . . . ?
C41 P2 C2 C1 -114.4(3) . . . . ?
P3 P2 C2 C1 9.3(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
P2 C2 C3 C4 -177.7(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 P4 177.8(2) . . . . ?
C2 C1 C5 C4 -0.1(4) . . . . ?
P1 C1 C5 C4 -174.7(3) . . . . ?
C3 C4 C5 C1 0.2(4) . . . . ?
P4 C4 C5 C1 -177.7(2) . . . . ?
C5 C4 P4 C51 -17.4(3) . . . . ?
C3 C4 P4 C51 165.0(3) . . . . ?
C5 C4 P4 C61 88.0(3) . . . . ?
C3 C4 P4 C61 -89.6(3) . . . . ?
C1 P1 C11 C12 95.7(3) . . . . ?
C21 P1 C11 C12 -145.1(3) . . . . ?
P3 P1 C11 C12 -23.1(3) . . . . ?
C1 P1 C11 C16 -76.6(3) . . . . ?
C21 P1 C11 C16 42.6(3) . . . . ?
P3 P1 C11 C16 164.7(2) . . . . ?
C16 C11 C12 C13 0.9(5) . . . . ?
P1 C11 C12 C13 -171.3(3) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 C11 0.4(6) . . . . ?
C12 C11 C16 C15 -1.1(5) . . . . ?
P1 C11 C16 C15 171.3(3) . . . . ?
C1 P1 C21 C26 -9.4(3) . . . . ?
C11 P1 C21 C26 -127.0(3) . . . . ?
P3 P1 C21 C26 110.3(3) . . . . ?
C1 P1 C21 C22 174.5(3) . . . . ?
C11 P1 C21 C22 56.9(3) . . . . ?
P3 P1 C21 C22 -65.8(3) . . . . ?
C26 C21 C22 C23 1.2(5) . . . . ?
P1 C21 C22 C23 177.4(3) . . . . ?
C21 C22 C23 C24 -2.0(6) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
P1 C21 C26 C25 -175.8(3) . . . . ?
C24 C25 C26 C21 -1.1(5) . . . . ?
C2 P2 C31 C32 -47.0(3) . . . . ?
C41 P2 C31 C32 -167.5(2) . . . . ?
P3 P2 C31 C32 70.6(3) . . . . ?
C2 P2 C31 C36 138.3(3) . . . . ?
C41 P2 C31 C36 17.8(3) . . . . ?
P3 P2 C31 C36 -104.0(3) . . . . ?
C36 C31 C32 C33 0.1(5) . . . . ?
P2 C31 C32 C33 -174.7(3) . . . . ?
C31 C32 C33 C34 0.9(5) . . . . ?
C32 C33 C34 C35 -1.7(5) . . . . ?
C33 C34 C35 C36 1.5(5) . . . . ?
C34 C35 C36 C31 -0.4(5) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
P2 C31 C36 C35 174.2(2) . . . . ?
C2 P2 C41 C42 114.6(3) . . . . ?
C31 P2 C41 C42 -124.7(3) . . . . ?
P3 P2 C41 C42 -5.5(3) . . . . ?
C2 P2 C41 C46 -63.1(3) . . . . ?
C31 P2 C41 C46 57.5(3) . . . . ?
P3 P2 C41 C46 176.7(2) . . . . ?
C46 C41 C42 C43 -1.4(5) . . . . ?
P2 C41 C42 C43 -179.1(2) . . . . ?
C41 C42 C43 C44 0.1(5) . . . . ?
C42 C43 C44 C45 1.0(5) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C44 C45 C46 C41 -0.4(5) . . . . ?
C42 C41 C46 C45 1.5(5) . . . . ?
P2 C41 C46 C45 179.3(3) . . . . ?
C4 P4 C51 C56 127.6(3) . . . . ?
C61 P4 C51 C56 21.6(3) . . . . ?
C4 P4 C51 C52 -58.0(3) . . . . ?
C61 P4 C51 C52 -164.0(3) . . . . ?
C56 C51 C52 C53 -1.2(5) . . . . ?
P4 C51 C52 C53 -175.8(3) . . . . ?
C51 C52 C53 C54 1.5(5) . . . . ?
C52 C53 C54 C55 -0.9(5) . . . . ?
C53 C54 C55 C56 0.1(5) . . . . ?
C52 C51 C56 C55 0.4(5) . . . . ?
P4 C51 C56 C55 174.8(3) . . . . ?
C54 C55 C56 C51 0.1(5) . . . . ?
C4 P4 C61 C66 -12.2(3) . . . . ?
C51 P4 C61 C66 93.1(3) . . . . ?
C4 P4 C61 C62 162.9(2) . . . . ?
C51 P4 C61 C62 -91.8(3) . . . . ?
C66 C61 C62 C63 1.1(5) . . . . ?
P4 C61 C62 C63 -174.3(3) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
C62 C63 C64 C65 -1.9(5) . . . . ?
C63 C64 C65 C66 2.2(5) . . . . ?
C64 C65 C66 C61 -0.8(5) . . . . ?
C62 C61 C66 C65 -0.9(5) . . . . ?
P4 C61 C66 C65 174.3(3) . . . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.082



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1429516'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H32 Au Cl P4'
_chemical_formula_sum            'C41 H32 Au Cl P4'
_chemical_formula_weight         880.96

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5468(5)
_cell_length_b                   16.8119(5)
_cell_length_c                   16.3995(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.8580(10)
_cell_angle_gamma                90
_cell_volume                     3574.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9005
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      29.98

_exptl_crystal_description       Block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    4.399
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_process_details   'SADABS; Bruker, 2013'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151199
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.749
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8200
_reflns_number_gt                7414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+8.2277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8200
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl 0.77660(6) 0.10500(5) 0.49377(5) 0.03671(18) Uani 1 1 d . . . . .
Au Au 0.67111(2) 0.18532(2) 0.39115(2) 0.02845(4) Uani 1 1 d . . . . .
P4 P 0.56455(5) 0.26095(4) 0.29185(5) 0.02224(14) Uani 1 1 d . . . . .
P1 P 0.22785(6) 0.43942(4) 0.33930(4) 0.02062(14) Uani 1 1 d . . . . .
P2 P 0.16145(7) 0.40319(5) 0.43678(6) 0.03237(18) Uani 1 1 d . . . . .
P3 P 0.25195(5) 0.29689(4) 0.45873(4) 0.01877(13) Uani 1 1 d . . . . .
C1 C 0.3242(2) 0.36943(16) 0.33839(17) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.3352(2) 0.30218(15) 0.39351(16) 0.0185(5) Uani 1 1 d . . . . .
C3 C 0.4181(2) 0.25705(16) 0.38508(17) 0.0200(5) Uani 1 1 d . . . . .
H3 H 0.4435(9) 0.2082(17) 0.4148(11) 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4582(2) 0.29584(16) 0.32505(17) 0.0214(5) Uani 1 1 d . . . . .
C5 C 0.4002(2) 0.36573(17) 0.29645(18) 0.0222(5) Uani 1 1 d . . . . .
H5 H 0.4102(5) 0.4006(14) 0.2589(15) 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1302(2) 0.44592(17) 0.23749(18) 0.0242(6) Uani 1 1 d . . . . .
C12 C 0.1423(2) 0.41073(18) 0.16433(19) 0.0278(6) Uani 1 1 d . . . . .
H12 H 0.2044 0.3835 0.1664 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0636(3) 0.4154(2) 0.0883(2) 0.0363(7) Uani 1 1 d . . . . .
H13 H 0.0719 0.3912 0.0383 0.044 Uiso 1 1 calc R U . . .
C14 C -0.0271(3) 0.4552(2) 0.0851(2) 0.0438(9) Uani 1 1 d . . . . .
H14 H -0.0813 0.4577 0.0332 0.053 Uiso 1 1 calc R U . . .
C15 C -0.0383(3) 0.4913(3) 0.1576(3) 0.0510(10) Uani 1 1 d . . . . .
H15 H -0.0998 0.5196 0.1550 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0390(3) 0.4864(2) 0.2335(2) 0.0432(9) Uani 1 1 d . . . . .
H16 H 0.0302 0.5107 0.2833 0.052 Uiso 1 1 calc R U . . .
C21 C 0.2849(2) 0.53745(17) 0.36071(19) 0.0267(6) Uani 1 1 d . . . . .
C22 C 0.3615(3) 0.5488(2) 0.4377(2) 0.0389(8) Uani 1 1 d . . . . .
H22 H 0.3807 0.5060 0.4770 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4095(3) 0.6219(2) 0.4575(3) 0.0490(9) Uani 1 1 d . . . . .
H23 H 0.4615 0.6292 0.5101 0.059 Uiso 1 1 calc R U . . .
C24 C 0.3817(4) 0.6842(2) 0.4004(3) 0.0527(11) Uani 1 1 d . . . . .
H24 H 0.4146 0.7344 0.4138 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3061(4) 0.6737(2) 0.3238(3) 0.0505(10) Uani 1 1 d . . . . .
H25 H 0.2875 0.7166 0.2847 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2570(3) 0.60050(19) 0.3039(2) 0.0378(8) Uani 1 1 d . . . . .
H26 H 0.2045 0.5936 0.2515 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1761(2) 0.20648(16) 0.43749(16) 0.0205(5) Uani 1 1 d . . . . .
C36 C 0.0864(2) 0.2014(2) 0.46274(19) 0.0289(6) Uani 1 1 d . . . . .
H36 H 0.0631 0.2460 0.4875 0.035 Uiso 1 1 calc R U . . .
C32 C 0.2091(3) 0.14118(18) 0.40080(19) 0.0293(6) Uani 1 1 d . . . . .
H32 H 0.2696 0.1448 0.3828 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1538(3) 0.0706(2) 0.3903(2) 0.0396(8) Uani 1 1 d . . . . .
H33 H 0.1768 0.0257 0.3657 0.048 Uiso 1 1 calc R U . . .
C34 C 0.0655(3) 0.0656(2) 0.4156(2) 0.0425(9) Uani 1 1 d . . . . .
H34 H 0.0278 0.0172 0.4083 0.051 Uiso 1 1 calc R U . . .
C35 C 0.0314(3) 0.1305(2) 0.4513(2) 0.0397(8) Uani 1 1 d . . . . .
H35 H -0.0299 0.1267 0.4681 0.048 Uiso 1 1 calc R U . . .
C41 C 0.3229(2) 0.28788(19) 0.57054(18) 0.0259(6) Uani 1 1 d . . . . .
C42 C 0.3686(4) 0.3552(3) 0.6153(2) 0.0542(11) Uani 1 1 d . . . . .
H42 H 0.3618 0.4051 0.5870 0.065 Uiso 1 1 calc R U . . .
C43 C 0.4233(4) 0.3502(3) 0.6998(3) 0.0710(15) Uani 1 1 d . . . . .
H43 H 0.4533 0.3965 0.7301 0.085 Uiso 1 1 calc R U . . .
C44 C 0.4347(4) 0.2779(3) 0.7406(3) 0.0652(13) Uani 1 1 d . . . . .
H44 H 0.4745 0.2741 0.7986 0.078 Uiso 1 1 calc R U . . .
C45 C 0.3891(4) 0.2113(3) 0.6980(3) 0.0700(15) Uani 1 1 d . . . . .
H45 H 0.3956 0.1617 0.7269 0.084 Uiso 1 1 calc R U . . .
C46 C 0.3335(3) 0.2162(2) 0.6126(2) 0.0469(10) Uani 1 1 d . . . . .
H46 H 0.3026 0.1697 0.5830 0.056 Uiso 1 1 calc R U . . .
C51 C 0.5147(2) 0.20880(17) 0.1914(2) 0.0253(6) Uani 1 1 d . . . . .
C52 C 0.4198(3) 0.2275(2) 0.1349(2) 0.0445(9) Uani 1 1 d . . . . .
H52 H 0.3799 0.2695 0.1478 0.053 Uiso 1 1 calc R U . . .
C53 C 0.3827(3) 0.1852(3) 0.0595(3) 0.0543(11) Uani 1 1 d . . . . .
H53 H 0.3173 0.1983 0.0214 0.065 Uiso 1 1 calc R U . . .
C54 C 0.4391(3) 0.1248(2) 0.0393(2) 0.0417(8) Uani 1 1 d . . . . .
H54 H 0.4131 0.0960 -0.0123 0.050 Uiso 1 1 calc R U . . .
C55 C 0.5330(4) 0.1063(2) 0.0941(2) 0.0481(10) Uani 1 1 d . . . . .
H55 H 0.5724 0.0644 0.0804 0.058 Uiso 1 1 calc R U . . .
C56 C 0.5716(3) 0.1481(2) 0.1697(2) 0.0411(9) Uani 1 1 d . . . . .
H56 H 0.6375 0.1349 0.2069 0.049 Uiso 1 1 calc R U . . .
C61 C 0.6267(2) 0.34974(18) 0.26692(19) 0.0252(6) Uani 1 1 d . . . . .
C62 C 0.6208(3) 0.37131(19) 0.1843(2) 0.0325(7) Uani 1 1 d . . . . .
H62 H 0.5842 0.3385 0.1383 0.039 Uiso 1 1 calc R U . . .
C63 C 0.6678(3) 0.4408(2) 0.1679(2) 0.0403(8) Uani 1 1 d . . . . .
H63 H 0.6640 0.4548 0.1109 0.048 Uiso 1 1 calc R U . . .
C64 C 0.7194(3) 0.4888(2) 0.2339(3) 0.0495(10) Uani 1 1 d . . . . .
H64 H 0.7507 0.5366 0.2228 0.059 Uiso 1 1 calc R U . . .
C65 C 0.7260(4) 0.4674(3) 0.3170(3) 0.0594(12) Uani 1 1 d . . . . .
H65 H 0.7621 0.5006 0.3629 0.071 Uiso 1 1 calc R U . . .
C66 C 0.6805(3) 0.3982(3) 0.3334(2) 0.0472(9) Uani 1 1 d . . . . .
H66 H 0.6859 0.3837 0.3905 0.057 Uiso 1 1 calc R U . . .


_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
Cl Au 2.3028(7) . ?
Au P4 2.2336(7) . ?
P4 C4 1.780(3) . ?
P4 C51 1.815(3) . ?
P4 C61 1.818(3) . ?
P1 C1 1.760(3) . ?
P1 C11 1.808(3) . ?
P1 C21 1.811(3) . ?
P1 P2 2.1377(10) . ?
P2 P3 2.1378(10) . ?
P3 C2 1.767(3) . ?
P3 C31 1.811(3) . ?
P3 C41 1.813(3) . ?
C1 C5 1.395(4) . ?
C1 C2 1.428(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.414(4) . ?
C3 H3 0.97(3) . ?
C4 C5 1.416(4) . ?
C5 H5 0.89(4) . ?
C11 C12 1.389(4) . ?
C11 C16 1.396(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.389(4) . ?
C21 C22 1.395(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C36 1.396(4) . ?
C36 C35 1.389(5) . ?
C36 H36 0.9500 . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C46 1.376(5) . ?
C41 C42 1.392(5) . ?
C42 C43 1.373(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.385(4) . ?
C51 C56 1.387(4) . ?
C52 C53 1.389(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.363(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.382(4) . ?
C61 C66 1.387(5) . ?
C62 C63 1.393(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(6) . ?
C65 H65 0.9500 . ?
C66 H66 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
P4 Au Cl 178.20(3) . . ?
C4 P4 C51 108.39(13) . . ?
C4 P4 C61 105.47(13) . . ?
C51 P4 C61 105.51(13) . . ?
C4 P4 Au 111.95(9) . . ?
C51 P4 Au 112.25(10) . . ?
C61 P4 Au 112.81(10) . . ?
C1 P1 C11 112.23(13) . . ?
C1 P1 C21 109.51(14) . . ?
C11 P1 C21 106.32(14) . . ?
C1 P1 P2 106.83(9) . . ?
C11 P1 P2 110.73(10) . . ?
C21 P1 P2 111.29(10) . . ?
P1 P2 P3 91.09(4) . . ?
C2 P3 C31 110.60(12) . . ?
C2 P3 C41 111.83(13) . . ?
C31 P3 C41 103.25(13) . . ?
C2 P3 P2 106.95(9) . . ?
C31 P3 P2 113.80(10) . . ?
C41 P3 P2 110.50(10) . . ?
C5 C1 C2 108.7(2) . . ?
C5 C1 P1 133.5(2) . . ?
C2 C1 P1 117.7(2) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 P3 134.9(2) . . ?
C1 C2 P3 117.1(2) . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C3 C4 C5 108.9(2) . . ?
C3 C4 P4 124.7(2) . . ?
C5 C4 P4 126.4(2) . . ?
C1 C5 C4 107.0(2) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 H5 126.5 . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 P1 122.2(2) . . ?
C16 C11 P1 118.2(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C26 C21 C22 119.3(3) . . ?
C26 C21 P1 123.1(3) . . ?
C22 C21 P1 117.6(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.9(3) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C32 C31 C36 119.9(3) . . ?
C32 C31 P3 120.8(2) . . ?
C36 C31 P3 119.3(2) . . ?
C35 C36 C31 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C46 C41 C42 118.8(3) . . ?
C46 C41 P3 121.9(2) . . ?
C42 C41 P3 119.3(3) . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.4(4) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C52 C51 C56 118.2(3) . . ?
C52 C51 P4 121.8(2) . . ?
C56 C51 P4 120.0(3) . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.8(4) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C53 119.3(3) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.5(3) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C62 C61 C66 119.0(3) . . ?
C62 C61 P4 122.5(2) . . ?
C66 C61 P4 118.5(2) . . ?
C61 C62 C63 120.6(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 119.8(3) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C66 C65 C64 120.4(4) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C61 120.3(3) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?

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
C11 P1 C1 C5 66.6(3) . . . . ?
C21 P1 C1 C5 -51.2(3) . . . . ?
P2 P1 C1 C5 -171.8(3) . . . . ?
C11 P1 C1 C2 -116.9(2) . . . . ?
C21 P1 C1 C2 125.3(2) . . . . ?
P2 P1 C1 C2 4.7(2) . . . . ?
C5 C1 C2 C3 -0.1(3) . . . . ?
P1 C1 C2 C3 -177.45(19) . . . . ?
C5 C1 C2 P3 176.3(2) . . . . ?
P1 C1 C2 P3 -1.0(3) . . . . ?
C31 P3 C2 C3 -63.5(3) . . . . ?
C41 P3 C2 C3 51.0(3) . . . . ?
P2 P3 C2 C3 172.1(3) . . . . ?
C31 P3 C2 C1 121.3(2) . . . . ?
C41 P3 C2 C1 -124.2(2) . . . . ?
P2 P3 C2 C1 -3.1(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
P3 C2 C3 C4 -175.6(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 P4 -179.6(2) . . . . ?
C51 P4 C4 C3 98.3(3) . . . . ?
C61 P4 C4 C3 -149.1(2) . . . . ?
Au P4 C4 C3 -26.1(3) . . . . ?
C51 P4 C4 C5 -81.6(3) . . . . ?
C61 P4 C4 C5 31.0(3) . . . . ?
Au P4 C4 C5 154.1(2) . . . . ?
C2 C1 C5 C4 0.4(3) . . . . ?
P1 C1 C5 C4 177.1(2) . . . . ?
C3 C4 C5 C1 -0.4(3) . . . . ?
P4 C4 C5 C1 179.5(2) . . . . ?
C1 P1 C11 C12 -11.5(3) . . . . ?
C21 P1 C11 C12 108.2(3) . . . . ?
P2 P1 C11 C12 -130.7(2) . . . . ?
C1 P1 C11 C16 167.2(3) . . . . ?
C21 P1 C11 C16 -73.1(3) . . . . ?
P2 P1 C11 C16 47.9(3) . . . . ?
C16 C11 C12 C13 -0.6(5) . . . . ?
P1 C11 C12 C13 178.0(2) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C16 -1.5(6) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
P1 C11 C16 C15 -178.6(3) . . . . ?
C1 P1 C21 C26 118.8(3) . . . . ?
C11 P1 C21 C26 -2.7(3) . . . . ?
P2 P1 C21 C26 -123.3(3) . . . . ?
C1 P1 C21 C22 -60.3(3) . . . . ?
C11 P1 C21 C22 178.2(3) . . . . ?
P2 P1 C21 C22 57.6(3) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
P1 C21 C22 C23 178.9(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C22 C21 C26 C25 0.7(5) . . . . ?
P1 C21 C26 C25 -178.4(3) . . . . ?
C24 C25 C26 C21 -0.7(6) . . . . ?
C2 P3 C31 C32 22.1(3) . . . . ?
C41 P3 C31 C32 -97.7(2) . . . . ?
P2 P3 C31 C32 142.5(2) . . . . ?
C2 P3 C31 C36 -161.4(2) . . . . ?
C41 P3 C31 C36 78.8(2) . . . . ?
P2 P3 C31 C36 -41.0(2) . . . . ?
C32 C31 C36 C35 0.4(4) . . . . ?
P3 C31 C36 C35 -176.1(2) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
P3 C31 C32 C33 175.6(2) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C31 C36 C35 C34 0.3(5) . . . . ?
C2 P3 C41 C46 -101.7(3) . . . . ?
C31 P3 C41 C46 17.3(3) . . . . ?
P2 P3 C41 C46 139.3(3) . . . . ?
C2 P3 C41 C42 78.0(3) . . . . ?
C31 P3 C41 C42 -163.0(3) . . . . ?
P2 P3 C41 C42 -41.0(3) . . . . ?
C46 C41 C42 C43 0.1(7) . . . . ?
P3 C41 C42 C43 -179.6(4) . . . . ?
C41 C42 C43 C44 1.1(8) . . . . ?
C42 C43 C44 C45 -2.0(9) . . . . ?
C43 C44 C45 C46 1.9(9) . . . . ?
C42 C41 C46 C45 -0.3(6) . . . . ?
P3 C41 C46 C45 179.4(4) . . . . ?
C44 C45 C46 C41 -0.7(8) . . . . ?
C4 P4 C51 C52 28.0(3) . . . . ?
C61 P4 C51 C52 -84.6(3) . . . . ?
Au P4 C51 C52 152.1(3) . . . . ?
C4 P4 C51 C56 -151.6(3) . . . . ?
C61 P4 C51 C56 95.9(3) . . . . ?
Au P4 C51 C56 -27.4(3) . . . . ?
C56 C51 C52 C53 1.1(6) . . . . ?
P4 C51 C52 C53 -178.4(3) . . . . ?
C51 C52 C53 C54 -0.4(7) . . . . ?
C52 C53 C54 C55 -0.1(7) . . . . ?
C53 C54 C55 C56 0.0(6) . . . . ?
C52 C51 C56 C55 -1.3(5) . . . . ?
P4 C51 C56 C55 178.3(3) . . . . ?
C54 C55 C56 C51 0.8(6) . . . . ?
C4 P4 C61 C62 -107.7(3) . . . . ?
C51 P4 C61 C62 6.9(3) . . . . ?
Au P4 C61 C62 129.8(2) . . . . ?
C4 P4 C61 C66 71.1(3) . . . . ?
C51 P4 C61 C66 -174.3(3) . . . . ?
Au P4 C61 C66 -51.4(3) . . . . ?
C66 C61 C62 C63 -0.1(5) . . . . ?
P4 C61 C62 C63 178.6(3) . . . . ?
C61 C62 C63 C64 -0.8(6) . . . . ?
C62 C63 C64 C65 1.0(7) . . . . ?
C63 C64 C65 C66 -0.3(7) . . . . ?
C64 C65 C66 C61 -0.6(7) . . . . ?
C62 C61 C66 C65 0.8(6) . . . . ?
P4 C61 C66 C65 -178.0(4) . . . . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -2.540
_refine_diff_density_rms         0.087



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1429517'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2015-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H32 P4 S'
_chemical_formula_sum            'C41 H32 P4 S'
_chemical_formula_weight         680.60

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'
H H 0.0000 0.0000 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9112(2)
_cell_length_b                   14.6975(4)
_cell_length_c                   26.2859(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.2890(10)
_cell_angle_gamma                90
_cell_volume                     3406.76(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      74.43

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.841
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   'SADABS; Bruker,2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56406
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.398
_diffrn_reflns_theta_max         74.675
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6930
_reflns_number_gt                5304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+2.1235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6930
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.19857(8) 0.30229(5) 0.00728(2) 0.01944(16) Uani 1 1 d . . . . .
P2 P 0.31364(9) 0.17526(5) 0.00103(3) 0.02691(18) Uani 1 1 d . . . . .
P3 P 0.36794(8) 0.16687(5) 0.08286(3) 0.01968(16) Uani 1 1 d . . . . .
C1 C 0.2050(3) 0.32445(18) 0.07352(10) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.2895(3) 0.26340(18) 0.10842(10) 0.0189(5) Uani 1 1 d . . . . .
C3 C 0.2796(3) 0.29299(18) 0.15861(10) 0.0216(6) Uani 1 1 d . . . . .
H3 H 0.3253(16) 0.2652(10) 0.1896(11) 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1885(3) 0.37209(18) 0.15422(10) 0.0196(5) Uani 1 1 d . . . . .
C5 C 0.1428(3) 0.39172(19) 0.10152(10) 0.0209(6) Uani 1 1 d . . . . .
H5 H 0.082(2) 0.4406(17) 0.0880(5) 0.025 Uiso 1 1 calc R U . . .
P4 P 0.13917(8) 0.44070(4) 0.20502(2) 0.01774(16) Uani 1 1 d . . . . .
S S -0.07274(9) 0.48134(5) 0.19413(3) 0.02942(18) Uani 1 1 d . . . . .
C11 C 0.2816(3) 0.39479(19) -0.02450(10) 0.0205(6) Uani 1 1 d . . . . .
C12 C 0.2084(4) 0.4792(2) -0.03115(11) 0.0275(6) Uani 1 1 d . . . . .
H12 H 0.1133 0.4881 -0.0195 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2753(4) 0.5497(2) -0.05478(13) 0.0336(7) Uani 1 1 d . . . . .
H13 H 0.2254 0.6068 -0.0597 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4152(4) 0.5372(2) -0.07135(12) 0.0332(7) Uani 1 1 d . . . . .
H14 H 0.4606 0.5857 -0.0875 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4880(4) 0.4544(2) -0.06427(11) 0.0310(7) Uani 1 1 d . . . . .
H15 H 0.5838 0.4460 -0.0755 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4215(3) 0.3834(2) -0.04082(11) 0.0263(6) Uani 1 1 d . . . . .
H16 H 0.4723 0.3266 -0.0359 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0046(3) 0.29339(18) -0.02424(10) 0.0213(6) Uani 1 1 d . . . . .
C22 C -0.0969(4) 0.2442(2) 0.00097(11) 0.0294(7) Uani 1 1 d . . . . .
H22 H -0.0661 0.2223 0.0349 0.035 Uiso 1 1 calc R U . . .
C23 C -0.2426(4) 0.2274(2) -0.02357(13) 0.0352(7) Uani 1 1 d . . . . .
H23 H -0.3124 0.1950 -0.0063 0.042 Uiso 1 1 calc R U . . .
C24 C -0.2863(4) 0.2581(2) -0.07346(12) 0.0333(7) Uani 1 1 d . . . . .
H24 H -0.3852 0.2450 -0.0907 0.040 Uiso 1 1 calc R U . . .
C25 C -0.1870(4) 0.3072(2) -0.09797(12) 0.0311(7) Uani 1 1 d . . . . .
H25 H -0.2185 0.3290 -0.1318 0.037 Uiso 1 1 calc R U . . .
C26 C -0.0413(3) 0.3254(2) -0.07378(11) 0.0255(6) Uani 1 1 d . . . . .
H26 H 0.0267 0.3595 -0.0910 0.031 Uiso 1 1 calc R U . . .
C31 C 0.5706(3) 0.1606(2) 0.10344(11) 0.0240(6) Uani 1 1 d . . . . .
C32 C 0.6527(4) 0.2334(2) 0.12638(11) 0.0303(7) Uani 1 1 d . . . . .
H32 H 0.6013 0.2874 0.1338 0.036 Uiso 1 1 calc R U . . .
C33 C 0.8084(4) 0.2284(3) 0.13862(12) 0.0411(8) Uani 1 1 d . . . . .
H33 H 0.8638 0.2790 0.1540 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8831(4) 0.1500(3) 0.12846(14) 0.0458(9) Uani 1 1 d . . . . .
H34 H 0.9902 0.1461 0.1372 0.055 Uiso 1 1 calc R U . . .
C35 C 0.8025(4) 0.0774(3) 0.10568(17) 0.0512(10) Uani 1 1 d . . . . .
H35 H 0.8544 0.0234 0.0986 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6475(4) 0.0823(2) 0.09298(14) 0.0391(8) Uani 1 1 d . . . . .
H36 H 0.5929 0.0319 0.0770 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2937(3) 0.06488(18) 0.10905(11) 0.0234(6) Uani 1 1 d . . . . .
C42 C 0.3354(4) 0.0466(2) 0.16127(12) 0.0342(7) Uani 1 1 d . . . . .
H42 H 0.4099 0.0831 0.1812 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2681(5) -0.0248(2) 0.18394(14) 0.0450(9) Uani 1 1 d . . . . .
H43 H 0.2951 -0.0366 0.2196 0.054 Uiso 1 1 calc R U . . .
C44 C 0.1618(4) -0.0789(2) 0.15479(16) 0.0456(9) Uani 1 1 d . . . . .
H44 H 0.1154 -0.1276 0.1705 0.055 Uiso 1 1 calc R U . . .
C45 C 0.1228(4) -0.0625(2) 0.10301(15) 0.0403(8) Uani 1 1 d . . . . .
H45 H 0.0516 -0.1008 0.0829 0.048 Uiso 1 1 calc R U . . .
C46 C 0.1877(3) 0.0102(2) 0.08009(13) 0.0305(7) Uani 1 1 d . . . . .
H46 H 0.1591 0.0222 0.0445 0.037 Uiso 1 1 calc R U . . .
C51 C 0.2721(3) 0.53581(18) 0.21249(10) 0.0215(6) Uani 1 1 d . . . . .
C52 C 0.4112(4) 0.5295(2) 0.19468(11) 0.0285(6) Uani 1 1 d . . . . .
H52 H 0.4393 0.4745 0.1796 0.034 Uiso 1 1 calc R U . . .
C53 C 0.5090(4) 0.6033(2) 0.19888(12) 0.0374(8) Uani 1 1 d . . . . .
H53 H 0.6040 0.5985 0.1867 0.045 Uiso 1 1 calc R U . . .
C54 C 0.4693(4) 0.6836(2) 0.22072(11) 0.0381(8) Uani 1 1 d . . . . .
H54 H 0.5359 0.7343 0.2230 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3312(4) 0.6897(2) 0.23938(11) 0.0363(8) Uani 1 1 d . . . . .
H55 H 0.3042 0.7445 0.2549 0.044 Uiso 1 1 calc R U . . .
C56 C 0.2333(4) 0.6162(2) 0.23534(11) 0.0269(6) Uani 1 1 d . . . . .
H56 H 0.1393 0.6206 0.2482 0.032 Uiso 1 1 calc R U . . .
C61 C 0.1869(3) 0.37423(18) 0.26332(10) 0.0190(5) Uani 1 1 d . . . . .
C62 C 0.1139(3) 0.29069(19) 0.26739(11) 0.0258(6) Uani 1 1 d . . . . .
H62 H 0.0439 0.2689 0.2393 0.031 Uiso 1 1 calc R U . . .
C63 C 0.1428(4) 0.2399(2) 0.31188(11) 0.0302(7) Uani 1 1 d . . . . .
H63 H 0.0935 0.1831 0.3142 0.036 Uiso 1 1 calc R U . . .
C64 C 0.2434(4) 0.2716(2) 0.35297(11) 0.0315(7) Uani 1 1 d . . . . .
H64 H 0.2627 0.2368 0.3837 0.038 Uiso 1 1 calc R U . . .
C65 C 0.3153(4) 0.3533(2) 0.34936(11) 0.0349(8) Uani 1 1 d . . . . .
H65 H 0.3843 0.3749 0.3777 0.042 Uiso 1 1 calc R U . . .
C66 C 0.2885(4) 0.4051(2) 0.30456(11) 0.0295(7) Uani 1 1 d . . . . .
H66 H 0.3396 0.4613 0.3023 0.035 Uiso 1 1 calc R U . . .


_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
P1 C1 1.764(3) . ?
P1 C11 1.809(3) . ?
P1 C21 1.811(3) . ?
P1 P2 2.1477(10) . ?
P2 P3 2.1393(10) . ?
P3 C2 1.757(3) . ?
P3 C31 1.812(3) . ?
P3 C41 1.814(3) . ?
C1 C5 1.394(4) . ?
C1 C2 1.419(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.413(4) . ?
C3 H3 0.95(3) . ?
C4 C5 1.416(4) . ?
C4 P4 1.778(3) . ?
C5 H5 0.94(3) . ?
P4 C61 1.816(3) . ?
P4 C51 1.824(3) . ?
P4 S 1.9618(10) . ?
C11 C16 1.386(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.389(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.384(4) . ?
C31 C36 1.387(4) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.382(4) . ?
C41 C42 1.396(4) . ?
C42 C43 1.386(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.390(4) . ?
C51 C56 1.391(4) . ?
C52 C53 1.386(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.384(4) . ?
C61 C62 1.401(4) . ?
C62 C63 1.380(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(4) . ?
C65 H65 0.9500 . ?
C66 H66 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
C1 P1 C11 111.09(12) . . ?
C1 P1 C21 110.97(13) . . ?
C11 P1 C21 105.68(13) . . ?
C1 P1 P2 106.75(9) . . ?
C11 P1 P2 112.73(9) . . ?
C21 P1 P2 109.70(9) . . ?
P3 P2 P1 90.83(4) . . ?
C2 P3 C31 111.17(14) . . ?
C2 P3 C41 109.59(13) . . ?
C31 P3 C41 104.33(13) . . ?
C2 P3 P2 107.04(9) . . ?
C31 P3 P2 111.99(9) . . ?
C41 P3 P2 112.78(10) . . ?
C5 C1 C2 108.7(2) . . ?
C5 C1 P1 133.9(2) . . ?
C2 C1 P1 117.37(19) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 P3 133.8(2) . . ?
C1 C2 P3 117.82(19) . . ?
C2 C3 C4 106.9(2) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
C3 C4 C5 109.2(2) . . ?
C3 C4 P4 127.3(2) . . ?
C5 C4 P4 123.5(2) . . ?
C1 C5 C4 107.0(2) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 H5 126.5 . . ?
C4 P4 C61 105.99(12) . . ?
C4 P4 C51 106.76(13) . . ?
C61 P4 C51 104.59(12) . . ?
C4 P4 S 113.59(10) . . ?
C61 P4 S 112.99(9) . . ?
C51 P4 S 112.25(10) . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 P1 119.9(2) . . ?
C12 C11 P1 120.6(2) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.5(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 P1 122.5(2) . . ?
C22 C21 P1 117.5(2) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C32 C31 C36 118.9(3) . . ?
C32 C31 P3 122.2(2) . . ?
C36 C31 P3 118.8(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C46 C41 C42 119.6(3) . . ?
C46 C41 P3 122.0(2) . . ?
C42 C41 P3 118.2(2) . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.1(3) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C51 C56 119.4(3) . . ?
C52 C51 P4 120.6(2) . . ?
C56 C51 P4 120.0(2) . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C66 C61 C62 119.1(3) . . ?
C66 C61 P4 122.1(2) . . ?
C62 C61 P4 118.8(2) . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 120.1(3) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.8(3) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 119.8(3) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?

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
C11 P1 C1 C5 61.7(3) . . . . ?
C21 P1 C1 C5 -55.5(3) . . . . ?
P2 P1 C1 C5 -175.0(3) . . . . ?
C11 P1 C1 C2 -118.4(2) . . . . ?
C21 P1 C1 C2 124.4(2) . . . . ?
P2 P1 C1 C2 4.9(2) . . . . ?
C5 C1 C2 C3 0.1(3) . . . . ?
P1 C1 C2 C3 -179.8(2) . . . . ?
C5 C1 C2 P3 175.2(2) . . . . ?
P1 C1 C2 P3 -4.7(3) . . . . ?
C31 P3 C2 C3 -61.7(3) . . . . ?
C41 P3 C2 C3 53.1(3) . . . . ?
P2 P3 C2 C3 175.8(3) . . . . ?
C31 P3 C2 C1 124.7(2) . . . . ?
C41 P3 C2 C1 -120.5(2) . . . . ?
P2 P3 C2 C1 2.1(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
P3 C2 C3 C4 -173.9(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C3 C4 P4 -178.8(2) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
P1 C1 C5 C4 179.6(2) . . . . ?
C3 C4 C5 C1 0.3(3) . . . . ?
P4 C4 C5 C1 178.9(2) . . . . ?
C3 C4 P4 C61 -14.3(3) . . . . ?
C5 C4 P4 C61 167.5(2) . . . . ?
C3 C4 P4 C51 96.8(3) . . . . ?
C5 C4 P4 C51 -81.4(3) . . . . ?
C3 C4 P4 S -138.9(2) . . . . ?
C5 C4 P4 S 42.9(3) . . . . ?
C1 P1 C11 C16 107.7(2) . . . . ?
C21 P1 C11 C16 -131.9(2) . . . . ?
P2 P1 C11 C16 -12.1(2) . . . . ?
C1 P1 C11 C12 -70.0(3) . . . . ?
C21 P1 C11 C12 50.5(3) . . . . ?
P2 P1 C11 C12 170.3(2) . . . . ?
C16 C11 C12 C13 1.2(4) . . . . ?
P1 C11 C12 C13 178.8(2) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
P1 C11 C16 C15 -178.6(2) . . . . ?
C14 C15 C16 C11 0.2(4) . . . . ?
C1 P1 C21 C26 143.6(2) . . . . ?
C11 P1 C21 C26 23.0(3) . . . . ?
P2 P1 C21 C26 -98.7(2) . . . . ?
C1 P1 C21 C22 -43.0(3) . . . . ?
C11 P1 C21 C22 -163.5(2) . . . . ?
P2 P1 C21 C22 74.7(2) . . . . ?
C26 C21 C22 C23 0.1(4) . . . . ?
P1 C21 C22 C23 -173.5(2) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C25 -1.9(5) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C22 C21 C26 C25 -0.7(4) . . . . ?
P1 C21 C26 C25 172.6(2) . . . . ?
C2 P3 C31 C32 -13.2(3) . . . . ?
C41 P3 C31 C32 -131.2(2) . . . . ?
P2 P3 C31 C32 106.5(2) . . . . ?
C2 P3 C31 C36 170.9(2) . . . . ?
C41 P3 C31 C36 52.9(3) . . . . ?
P2 P3 C31 C36 -69.4(3) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
P3 C31 C32 C33 -175.8(2) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C31 -0.5(6) . . . . ?
C32 C31 C36 C35 0.5(5) . . . . ?
P3 C31 C36 C35 176.5(3) . . . . ?
C2 P3 C41 C46 106.3(3) . . . . ?
C31 P3 C41 C46 -134.6(2) . . . . ?
P2 P3 C41 C46 -12.8(3) . . . . ?
C2 P3 C41 C42 -67.7(3) . . . . ?
C31 P3 C41 C42 51.4(3) . . . . ?
P2 P3 C41 C42 173.1(2) . . . . ?
C46 C41 C42 C43 -1.4(5) . . . . ?
P3 C41 C42 C43 172.8(3) . . . . ?
C41 C42 C43 C44 1.1(5) . . . . ?
C42 C43 C44 C45 0.4(6) . . . . ?
C43 C44 C45 C46 -1.6(5) . . . . ?
C42 C41 C46 C45 0.2(4) . . . . ?
P3 C41 C46 C45 -173.8(2) . . . . ?
C44 C45 C46 C41 1.3(5) . . . . ?
C4 P4 C51 C52 -21.5(3) . . . . ?
C61 P4 C51 C52 90.6(2) . . . . ?
S P4 C51 C52 -146.6(2) . . . . ?
C4 P4 C51 C56 157.3(2) . . . . ?
C61 P4 C51 C56 -90.6(2) . . . . ?
S P4 C51 C56 32.2(2) . . . . ?
C56 C51 C52 C53 -1.1(4) . . . . ?
P4 C51 C52 C53 177.7(2) . . . . ?
C51 C52 C53 C54 0.0(5) . . . . ?
C52 C53 C54 C55 1.1(5) . . . . ?
C53 C54 C55 C56 -1.0(5) . . . . ?
C54 C55 C56 C51 -0.2(5) . . . . ?
C52 C51 C56 C55 1.2(4) . . . . ?
P4 C51 C56 C55 -177.6(2) . . . . ?
C4 P4 C61 C66 121.3(3) . . . . ?
C51 P4 C61 C66 8.7(3) . . . . ?
S P4 C61 C66 -113.7(2) . . . . ?
C4 P4 C61 C62 -61.4(2) . . . . ?
C51 P4 C61 C62 -174.0(2) . . . . ?
S P4 C61 C62 63.7(2) . . . . ?
C66 C61 C62 C63 -0.1(4) . . . . ?
P4 C61 C62 C63 -177.5(2) . . . . ?
C61 C62 C63 C64 0.5(5) . . . . ?
C62 C63 C64 C65 -0.5(5) . . . . ?
C63 C64 C65 C66 -0.1(5) . . . . ?
C62 C61 C66 C65 -0.5(5) . . . . ?
P4 C61 C66 C65 176.8(2) . . . . ?
C64 C65 C66 C61 0.6(5) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.076



