# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_ag_mas_05_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2003575'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2019-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H44 N P S2'
_chemical_formula_sum            'C41 H44 N P S2'
_chemical_formula_weight         645.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.187(11)
_cell_length_b                   18.843(6)
_cell_length_c                   14.680(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.617(4)
_cell_angle_gamma                90
_cell_volume                     10196(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3781
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34437
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.796
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5179
_reflns_number_total             8918
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8918
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C34A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Same fragment restrains
{C33, C34, C35} sigma for 1-2: 0.02, 1-3: 0.04
as
{C33A, C34A, C35A}
4. Others
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C11(H11), C12(H12), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C30(H30), C36(H36)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.73410(3) 0.42471(5) 0.77102(6) 0.0393(3) Uani 1 1 d . . . . .
S1 S 0.72530(3) 0.70509(5) 0.72992(6) 0.0441(3) Uani 1 1 d . . . . .
S2 S 0.62639(2) 0.61644(5) 0.66689(6) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.46206(8) 0.4729(2) 0.59503(19) 0.0508(9) Uani 1 1 d . . . . .
C1 C 0.71057(9) 0.50074(18) 0.7521(2) 0.0376(8) Uani 1 1 d . U . . .
C2 C 0.72964(9) 0.57067(18) 0.7592(2) 0.0376(8) Uani 1 1 d . . . . .
C3 C 0.76530(10) 0.59737(19) 0.7844(2) 0.0412(9) Uani 1 1 d . . . . .
H3 H 0.785692 0.569167 0.807283 0.049 Uiso 1 1 calc R . . . .
C4 C 0.76627(10) 0.6679(2) 0.7716(2) 0.0455(9) Uani 1 1 d . . . . .
H4 H 0.787895 0.694982 0.784656 0.055 Uiso 1 1 calc R . . . .
C5 C 0.70513(9) 0.62337(18) 0.7290(2) 0.0348(8) Uani 1 1 d . . . . .
C6 C 0.66989(9) 0.59120(18) 0.7055(2) 0.0342(8) Uani 1 1 d . . . . .
C7 C 0.67288(9) 0.51858(18) 0.7192(2) 0.0335(8) Uani 1 1 d . . . . .
C8 C 0.63870(9) 0.48329(19) 0.6990(2) 0.0362(8) Uani 1 1 d . . . . .
H8 H 0.635560 0.433496 0.704313 0.043 Uiso 1 1 calc R . . . .
C9 C 0.61126(9) 0.52921(18) 0.6714(2) 0.0314(8) Uani 1 1 d . . . . .
C10 C 0.57226(9) 0.51267(19) 0.6482(2) 0.0358(8) Uani 1 1 d . . . . .
C11 C 0.56159(10) 0.44334(19) 0.6225(2) 0.0403(9) Uani 1 1 d . . . . .
H11 H 0.579576 0.408299 0.617368 0.048 Uiso 1 1 calc R . . . .
C12 C 0.52498(10) 0.4250(2) 0.6045(2) 0.0449(10) Uani 1 1 d . . . . .
H12 H 0.517833 0.377687 0.588663 0.054 Uiso 1 1 calc R . . . .
C13 C 0.49928(10) 0.4777(2) 0.6102(2) 0.0427(9) Uani 1 1 d . . . . .
C14 C 0.50934(9) 0.5475(2) 0.6333(2) 0.0426(9) Uani 1 1 d . . . . .
C15 C 0.54637(9) 0.56475(19) 0.6544(2) 0.0357(8) Uani 1 1 d . . . . .
H15 H 0.553523 0.611591 0.672612 0.043 Uiso 1 1 calc R . . . .
C16 C 0.47643(10) 0.5878(2) 0.6311(2) 0.0472(10) Uani 1 1 d . . . . .
C17 C 0.44804(10) 0.5398(3) 0.6082(2) 0.0521(11) Uani 1 1 d . . . . .
C18 C 0.41189(11) 0.5618(3) 0.6009(3) 0.0635(13) Uani 1 1 d . . . . .
H18 H 0.392594 0.529025 0.586017 0.076 Uiso 1 1 calc R . . . .
C19 C 0.40519(12) 0.6313(3) 0.6156(3) 0.0760(16) Uani 1 1 d . . . . .
H19 H 0.380708 0.646891 0.610541 0.091 Uiso 1 1 calc R . . . .
C20 C 0.43293(12) 0.6810(3) 0.6379(3) 0.0693(14) Uani 1 1 d . . . . .
H20 H 0.427257 0.729280 0.647714 0.083 Uiso 1 1 calc R . . . .
C21 C 0.46896(11) 0.6588(3) 0.6456(2) 0.0582(12) Uani 1 1 d . . . . .
H21 H 0.488136 0.691840 0.660514 0.070 Uiso 1 1 calc R . . . .
C22 C 0.44111(11) 0.4098(2) 0.5695(2) 0.0582(12) Uani 1 1 d . . . . .
H22A H 0.454049 0.380487 0.528315 0.070 Uiso 1 1 calc R . . . .
H22B H 0.417412 0.423626 0.535157 0.070 Uiso 1 1 calc R . . . .
C23 C 0.43478(12) 0.3663(3) 0.6527(3) 0.0718(14) Uani 1 1 d . . . . .
H23A H 0.458148 0.355026 0.688934 0.108 Uiso 1 1 calc GR . . . .
H23B H 0.422224 0.322182 0.632473 0.108 Uiso 1 1 calc GR . . . .
H23C H 0.419876 0.393515 0.690555 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.69994(9) 0.35590(17) 0.7380(2) 0.0345(8) Uani 1 1 d . . . . .
C25 C 0.68115(9) 0.32251(17) 0.8048(2) 0.0324(8) Uani 1 1 d . . . . .
C26 C 0.68914(9) 0.33556(19) 0.9101(2) 0.0389(9) Uani 1 1 d . . . . .
C27 C 0.67035(12) 0.4050(2) 0.9327(2) 0.0559(11) Uani 1 1 d . . . . .
H27A H 0.674180 0.412844 0.999295 0.084 Uiso 1 1 calc GR . . . .
H27B H 0.644283 0.401529 0.911552 0.084 Uiso 1 1 calc GR . . . .
H27C H 0.680616 0.444739 0.901722 0.084 Uiso 1 1 calc GR . . . .
C28 C 0.72995(11) 0.3397(3) 0.9447(2) 0.0681(13) Uani 1 1 d . . . . .
H28A H 0.742147 0.297822 0.923647 0.102 Uiso 1 1 calc GR . . . .
H28B H 0.733597 0.341195 1.012010 0.102 Uiso 1 1 calc GR . . . .
H28C H 0.740113 0.382637 0.920460 0.102 Uiso 1 1 calc GR . . . .
C29 C 0.67375(12) 0.2763(2) 0.9650(2) 0.0602(12) Uani 1 1 d . . . . .
H29A H 0.682245 0.230241 0.945373 0.090 Uiso 1 1 calc GR . . . .
H29B H 0.647185 0.277715 0.954129 0.090 Uiso 1 1 calc GR . . . .
H29C H 0.681979 0.283046 1.030662 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.65341(9) 0.27525(18) 0.7750(2) 0.0399(9) Uani 1 1 d . . . . .
H30 H 0.641149 0.253006 0.820133 0.048 Uiso 1 1 calc R . . . .
C31 C 0.64246(9) 0.25847(18) 0.6836(2) 0.0390(9) Uani 1 1 d . . . . .
C32 C 0.61230(11) 0.2056(2) 0.6535(3) 0.0508(10) Uani 1 1 d . . . . .
C33 C 0.5977(3) 0.1688(5) 0.7349(5) 0.119(4) Uani 0.765(10) 1 d D . P A 1
H33A H 0.578440 0.135442 0.711559 0.178 Uiso 0.765(10) 1 calc GR . P A 1
H33B H 0.587966 0.204509 0.773518 0.178 Uiso 0.765(10) 1 calc GR . P A 1
H33C H 0.617465 0.142891 0.771479 0.178 Uiso 0.765(10) 1 calc GR . P A 1
C34 C 0.6250(3) 0.1505(5) 0.5914(10) 0.181(8) Uani 0.765(10) 1 d D . P A 1
H34A H 0.606566 0.113301 0.579668 0.272 Uiso 0.765(10) 1 calc GR . P A 1
H34B H 0.647761 0.129679 0.620774 0.272 Uiso 0.765(10) 1 calc GR . P A 1
H34C H 0.628964 0.172611 0.533099 0.272 Uiso 0.765(10) 1 calc GR . P A 1
C35 C 0.57980(18) 0.2452(4) 0.6078(6) 0.101(3) Uani 0.765(10) 1 d D . P A 1
H35A H 0.585976 0.268788 0.552415 0.151 Uiso 0.765(10) 1 calc GR . P A 1
H35B H 0.572364 0.280746 0.650219 0.151 Uiso 0.765(10) 1 calc GR . P A 1
H35C H 0.559838 0.211762 0.590746 0.151 Uiso 0.765(10) 1 calc GR . P A 1
C33A C 0.5785(6) 0.2330(12) 0.6940(18) 0.082(8) Uani 0.235(10) 1 d D U P A 2
H33D H 0.567415 0.272080 0.656016 0.124 Uiso 0.235(10) 1 calc GR . P A 2
H33E H 0.585743 0.249980 0.756836 0.124 Uiso 0.235(10) 1 calc GR . P A 2
H33F H 0.560890 0.194379 0.694671 0.124 Uiso 0.235(10) 1 calc GR . P A 2
C34A C 0.6052(7) 0.1974(15) 0.5514(14) 0.098(9) Uani 0.235(10) 1 d D U P A 2
H34D H 0.628392 0.194004 0.526554 0.147 Uiso 0.235(10) 1 calc GR . P A 2
H34E H 0.591660 0.238571 0.524507 0.147 Uiso 0.235(10) 1 calc GR . P A 2
H34F H 0.591073 0.154146 0.536081 0.147 Uiso 0.235(10) 1 calc GR . P A 2
C35A C 0.6224(6) 0.1362(10) 0.7006(14) 0.063(6) Uani 0.235(10) 1 d D U P A 2
H35D H 0.604164 0.100268 0.679218 0.095 Uiso 0.235(10) 1 calc GR . P A 2
H35E H 0.623519 0.142122 0.767181 0.095 Uiso 0.235(10) 1 calc GR . P A 2
H35F H 0.646181 0.120866 0.685898 0.095 Uiso 0.235(10) 1 calc GR . P A 2
C36 C 0.66210(10) 0.29039(18) 0.6198(2) 0.0428(9) Uani 1 1 d . . . . .
H36 H 0.655197 0.280005 0.556599 0.051 Uiso 1 1 calc R . . . .
C37 C 0.69112(9) 0.33642(18) 0.6431(2) 0.0353(8) Uani 1 1 d . . . . .
C38 C 0.71209(10) 0.36124(19) 0.5648(2) 0.0422(9) Uani 1 1 d . . . . .
C39 C 0.70058(12) 0.4350(2) 0.5310(3) 0.0581(12) Uani 1 1 d . . . . .
H39A H 0.713639 0.447996 0.479726 0.087 Uiso 1 1 calc GR . . . .
H39B H 0.706250 0.469175 0.581174 0.087 Uiso 1 1 calc GR . . . .
H39C H 0.674415 0.435357 0.510396 0.087 Uiso 1 1 calc GR . . . .
C40 C 0.75384(10) 0.3606(2) 0.5928(2) 0.0540(11) Uani 1 1 d . . . . .
H40A H 0.761282 0.314480 0.619914 0.081 Uiso 1 1 calc GR . . . .
H40B H 0.760680 0.398230 0.637759 0.081 Uiso 1 1 calc GR . . . .
H40C H 0.765911 0.368559 0.538218 0.081 Uiso 1 1 calc GR . . . .
C41 C 0.70504(11) 0.3104(2) 0.4814(2) 0.0575(11) Uani 1 1 d . . . . .
H41A H 0.679867 0.315452 0.452545 0.086 Uiso 1 1 calc GR . . . .
H41B H 0.709315 0.261314 0.502284 0.086 Uiso 1 1 calc GR . . . .
H41C H 0.721491 0.322167 0.436743 0.086 Uiso 1 1 calc GR . . . .


_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 1.683(4) . ?
P1 C24 1.835(4) . ?
S1 C4 1.715(4) . ?
S1 C5 1.712(3) . ?
S2 C6 1.709(3) . ?
S2 C9 1.741(3) . ?
N1 C13 1.375(4) . ?
N1 C17 1.387(5) . ?
N1 C22 1.444(5) . ?
C1 C2 1.493(5) . ?
C1 C7 1.459(5) . ?
C2 C3 1.421(5) . ?
C2 C5 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.344(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.444(5) . ?
C6 C7 1.386(5) . ?
C7 C8 1.430(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(4) . ?
C9 C10 1.478(5) . ?
C10 C11 1.402(5) . ?
C10 C15 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(5) . ?
C13 C14 1.398(5) . ?
C14 C15 1.408(5) . ?
C14 C16 1.437(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(5) . ?
C16 C21 1.389(6) . ?
C17 C18 1.397(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.356(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(5) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.516(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.424(4) . ?
C24 C37 1.436(4) . ?
C25 C26 1.554(4) . ?
C25 C30 1.389(5) . ?
C26 C27 1.540(5) . ?
C26 C28 1.537(5) . ?
C26 C29 1.532(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C31 C32 1.521(5) . ?
C31 C36 1.397(5) . ?
C32 C33 1.542(8) . ?
C32 C34 1.499(7) . ?
C32 C35 1.500(7) . ?
C32 C33A 1.55(2) . ?
C32 C34A 1.50(2) . ?
C32 C35A 1.504(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.391(5) . ?
C37 C38 1.544(4) . ?
C38 C39 1.518(5) . ?
C38 C40 1.552(5) . ?
C38 C41 1.549(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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 C24 103.38(16) . . ?
C5 S1 C4 90.17(18) . . ?
C6 S2 C9 91.21(16) . . ?
C13 N1 C17 107.9(3) . . ?
C13 N1 C22 126.3(4) . . ?
C17 N1 C22 125.8(3) . . ?
C2 C1 P1 120.5(3) . . ?
C7 C1 P1 134.9(3) . . ?
C7 C1 C2 104.2(3) . . ?
C3 C2 C1 138.5(3) . . ?
C5 C2 C1 109.0(3) . . ?
C5 C2 C3 112.5(3) . . ?
C2 C3 H3 124.6 . . ?
C4 C3 C2 110.8(3) . . ?
C4 C3 H3 124.6 . . ?
S1 C4 H4 122.7 . . ?
C3 C4 S1 114.5(3) . . ?
C3 C4 H4 122.7 . . ?
C2 C5 S1 112.0(3) . . ?
C2 C5 C6 108.3(3) . . ?
C6 C5 S1 139.7(3) . . ?
C5 C6 S2 138.8(3) . . ?
C7 C6 S2 112.2(3) . . ?
C7 C6 C5 109.1(3) . . ?
C6 C7 C1 109.3(3) . . ?
C6 C7 C8 112.1(3) . . ?
C8 C7 C1 138.5(3) . . ?
C7 C8 H8 123.9 . . ?
C9 C8 C7 112.2(3) . . ?
C9 C8 H8 123.9 . . ?
C8 C9 S2 112.3(2) . . ?
C8 C9 C10 127.6(3) . . ?
C10 C9 S2 120.1(3) . . ?
C11 C10 C9 119.5(3) . . ?
C15 C10 C9 120.3(3) . . ?
C15 C10 C11 120.2(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 H12 120.9 . . ?
N1 C13 C12 129.0(4) . . ?
N1 C13 C14 109.4(4) . . ?
C12 C13 C14 121.6(3) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 C16 107.0(3) . . ?
C15 C14 C16 133.5(4) . . ?
C10 C15 C14 119.3(3) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C14 106.1(4) . . ?
C21 C16 C14 133.8(4) . . ?
C21 C16 C17 120.0(4) . . ?
N1 C17 C16 109.6(3) . . ?
N1 C17 C18 129.4(4) . . ?
C16 C17 C18 121.0(5) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.0(5) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.5(4) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 119.1(5) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
N1 C22 H22A 109.2 . . ?
N1 C22 H22B 109.2 . . ?
N1 C22 C23 111.9(3) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P1 121.0(2) . . ?
C25 C24 C37 119.1(3) . . ?
C37 C24 P1 119.9(2) . . ?
C24 C25 C26 124.7(3) . . ?
C30 C25 C24 118.5(3) . . ?
C30 C25 C26 116.8(3) . . ?
C27 C26 C25 108.4(3) . . ?
C28 C26 C25 112.7(3) . . ?
C28 C26 C27 110.0(3) . . ?
C29 C26 C25 111.9(3) . . ?
C29 C26 C27 107.1(3) . . ?
C29 C26 C28 106.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30 117.9 . . ?
C31 C30 C25 124.2(3) . . ?
C31 C30 H30 117.9 . . ?
C30 C31 C32 122.8(3) . . ?
C30 C31 C36 116.0(3) . . ?
C36 C31 C32 121.2(3) . . ?
C31 C32 C33 113.1(4) . . ?
C31 C32 C33A 106.0(8) . . ?
C34 C32 C31 110.5(4) . . ?
C34 C32 C33 109.3(6) . . ?
C34 C32 C35 111.8(7) . . ?
C35 C32 C31 108.9(4) . . ?
C35 C32 C33 103.0(6) . . ?
C34A C32 C31 112.6(10) . . ?
C34A C32 C33A 112.1(13) . . ?
C34A C32 C35A 111.7(12) . . ?
C35A C32 C31 107.8(8) . . ?
C35A C32 C33A 106.3(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C31 C36 H36 117.9 . . ?
C37 C36 C31 124.1(3) . . ?
C37 C36 H36 117.9 . . ?
C24 C37 C38 124.9(3) . . ?
C36 C37 C24 117.9(3) . . ?
C36 C37 C38 117.3(3) . . ?
C37 C38 C40 112.8(3) . . ?
C37 C38 C41 110.6(3) . . ?
C39 C38 C37 111.8(3) . . ?
C39 C38 C40 108.8(3) . . ?
C39 C38 C41 107.3(3) . . ?
C41 C38 C40 105.2(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.845 2042.7 392.0 ?
2 0.500 0.000 -0.896 2042.7 392.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ag_mas_06a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2003576'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2019-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H44 N P S2'
_chemical_formula_sum            'C41 H44 N P S2'
_chemical_formula_weight         645.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8171(9)
_cell_length_b                   12.6287(11)
_cell_length_c                   18.4257(16)
_cell_angle_alpha                94.130(2)
_cell_angle_beta                 93.178(2)
_cell_angle_gamma                108.704(2)
_cell_volume                     2150.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8030
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.710
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5704
_reflns_number_total             7770
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+1.2399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C11(H11), C12(H12), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C30(H30), C36(H36)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.73735(7) 0.32148(5) 0.81011(3) 0.02957(17) Uani 1 1 d . . . . .
S1 S 0.25537(6) 0.03768(5) 0.66991(3) 0.03158(17) Uani 1 1 d . . . . .
S2 S 0.40727(7) -0.11516(6) 0.82581(4) 0.04050(19) Uani 1 1 d . . . . .
N1 N 0.0125(2) 0.34652(17) 0.44221(10) 0.0309(5) Uani 1 1 d . . . . .
C1 C 0.6091(2) 0.1949(2) 0.79265(12) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.5772(2) 0.0876(2) 0.82609(13) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.6358(3) 0.0417(2) 0.88374(14) 0.0323(6) Uani 1 1 d . . . . .
H3 H 0.720883 0.081385 0.914147 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5539(3) -0.0662(2) 0.88947(15) 0.0404(7) Uani 1 1 d . . . . .
H4 H 0.575338 -0.110411 0.925168 0.048 Uiso 1 1 calc R . . . .
C5 C 0.4526(2) 0.0115(2) 0.79028(13) 0.0279(5) Uani 1 1 d . . . . .
C6 C 0.3985(2) 0.0652(2) 0.73379(13) 0.0272(5) Uani 1 1 d . . . . .
C7 C 0.4915(2) 0.1734(2) 0.73434(12) 0.0253(5) Uani 1 1 d . . . . .
C8 C 0.4460(2) 0.2355(2) 0.68304(12) 0.0258(5) Uani 1 1 d . . . . .
H8 H 0.497956 0.311319 0.676411 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3185(2) 0.17457(19) 0.64375(12) 0.0257(5) Uani 1 1 d . . . . .
C10 C 0.2348(2) 0.2125(2) 0.58905(12) 0.0256(5) Uani 1 1 d . . . . .
C11 C 0.0985(3) 0.1432(2) 0.55792(12) 0.0286(5) Uani 1 1 d . . . . .
H11 H 0.061196 0.068788 0.571476 0.034 Uiso 1 1 calc R . . . .
C12 C 0.0165(3) 0.1801(2) 0.50795(13) 0.0311(6) Uani 1 1 d . . . . .
H12 H -0.075260 0.131955 0.487408 0.037 Uiso 1 1 calc R . . . .
C13 C 0.0722(3) 0.2888(2) 0.48891(12) 0.0280(5) Uani 1 1 d . . . . .
C14 C 0.2093(3) 0.3599(2) 0.51815(12) 0.0272(5) Uani 1 1 d . . . . .
C15 C 0.2895(2) 0.3212(2) 0.56805(12) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.381917 0.368973 0.587948 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2342(3) 0.4650(2) 0.48657(12) 0.0289(5) Uani 1 1 d . . . . .
C17 C 0.1101(3) 0.4533(2) 0.44060(12) 0.0310(6) Uani 1 1 d . . . . .
C18 C 0.0964(3) 0.5410(2) 0.40206(13) 0.0381(6) Uani 1 1 d . . . . .
H18 H 0.011468 0.532870 0.371754 0.046 Uiso 1 1 calc R . . . .
C19 C 0.2112(3) 0.6403(2) 0.40969(14) 0.0414(7) Uani 1 1 d . . . . .
H19 H 0.205152 0.701204 0.383792 0.050 Uiso 1 1 calc R . . . .
C20 C 0.3356(3) 0.6529(2) 0.45453(14) 0.0388(6) Uani 1 1 d . . . . .
H20 H 0.412783 0.722002 0.458481 0.047 Uiso 1 1 calc R . . . .
C21 C 0.3483(3) 0.5663(2) 0.49339(13) 0.0345(6) Uani 1 1 d . . . . .
H21 H 0.433107 0.575541 0.524116 0.041 Uiso 1 1 calc R . . . .
C22 C -0.1290(3) 0.3043(2) 0.40228(13) 0.0375(6) Uani 1 1 d . . . . .
H22A H -0.175835 0.362972 0.406301 0.045 Uiso 1 1 calc R . . . .
H22B H -0.189465 0.238296 0.424815 0.045 Uiso 1 1 calc R . . . .
C23 C -0.1216(3) 0.2711(3) 0.32258(14) 0.0502(8) Uani 1 1 d . . . . .
H23A H -0.065423 0.336963 0.299451 0.075 Uiso 1 1 calc GR . . . .
H23B H -0.219455 0.241665 0.298309 0.075 Uiso 1 1 calc GR . . . .
H23C H -0.075138 0.213121 0.318248 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.8419(2) 0.30279(19) 0.89166(12) 0.0262(5) Uani 1 1 d . . . . .
C25 C 0.7936(3) 0.3181(2) 0.96183(13) 0.0288(5) Uani 1 1 d . . . . .
C26 C 0.6771(3) 0.3742(2) 0.97815(14) 0.0387(6) Uani 1 1 d . . . . .
C27 C 0.5250(3) 0.2965(3) 0.95342(16) 0.0495(8) Uani 1 1 d . . . . .
H27A H 0.512008 0.287529 0.899949 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.454549 0.329033 0.972680 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.510454 0.223066 0.971719 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.7097(4) 0.4849(3) 0.94293(18) 0.0585(9) Uani 1 1 d . . . . .
H28A H 0.698726 0.469329 0.889659 0.088 Uiso 1 1 calc GR . . . .
H28B H 0.808820 0.532633 0.958431 0.088 Uiso 1 1 calc GR . . . .
H28C H 0.642372 0.523462 0.958135 0.088 Uiso 1 1 calc GR . . . .
C29 C 0.6791(4) 0.4052(3) 1.06050(16) 0.0597(9) Uani 1 1 d . . . . .
H29A H 0.612698 0.447755 1.068870 0.090 Uiso 1 1 calc GR . . . .
H29B H 0.776988 0.451183 1.079653 0.090 Uiso 1 1 calc GR . . . .
H29C H 0.648765 0.336526 1.085481 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.8565(2) 0.2827(2) 1.02050(13) 0.0290(5) Uani 1 1 d . . . . .
H30 H 0.820898 0.289073 1.066944 0.035 Uiso 1 1 calc R . . . .
C31 C 0.9681(2) 0.2385(2) 1.01544(13) 0.0289(5) Uani 1 1 d . . . . .
C32 C 1.0254(3) 0.1955(2) 1.08207(13) 0.0382(6) Uani 1 1 d . . . . .
C33 C 1.0254(3) 0.2679(3) 1.15248(14) 0.0556(9) Uani 1 1 d . . . . .
H33A H 1.083475 0.345985 1.148040 0.083 Uiso 1 1 calc GR . . . .
H33B H 1.066522 0.240072 1.193748 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.926157 0.263955 1.160676 0.083 Uiso 1 1 calc GR . . . .
C34 C 1.1814(3) 0.1955(3) 1.07605(15) 0.0513(8) Uani 1 1 d . . . . .
H34A H 1.184104 0.144477 1.033860 0.077 Uiso 1 1 calc GR . . . .
H34B H 1.215258 0.170263 1.120602 0.077 Uiso 1 1 calc GR . . . .
H34C H 1.244143 0.271597 1.069865 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.9267(4) 0.0748(3) 1.08802(18) 0.0602(9) Uani 1 1 d . . . . .
H35A H 0.827070 0.074099 1.091143 0.090 Uiso 1 1 calc GR . . . .
H35B H 0.958410 0.046765 1.131900 0.090 Uiso 1 1 calc GR . . . .
H35C H 0.931658 0.026631 1.044797 0.090 Uiso 1 1 calc GR . . . .
C36 C 1.0213(2) 0.2347(2) 0.94774(12) 0.0299(6) Uani 1 1 d . . . . .
H36 H 1.101875 0.209159 0.943604 0.036 Uiso 1 1 calc R . . . .
C37 C 0.9637(2) 0.2663(2) 0.88499(12) 0.0271(5) Uani 1 1 d . . . . .
C38 C 1.0344(3) 0.2571(2) 0.81314(13) 0.0353(6) Uani 1 1 d . . . . .
C39 C 1.1874(3) 0.2496(3) 0.82739(14) 0.0456(7) Uani 1 1 d . . . . .
H39A H 1.244963 0.312481 0.862183 0.068 Uiso 1 1 calc GR . . . .
H39B H 1.233470 0.252845 0.781397 0.068 Uiso 1 1 calc GR . . . .
H39C H 1.180718 0.178579 0.847640 0.068 Uiso 1 1 calc GR . . . .
C40 C 0.9463(3) 0.1500(3) 0.76430(15) 0.0496(8) Uani 1 1 d . . . . .
H40A H 0.935478 0.084163 0.791421 0.074 Uiso 1 1 calc GR . . . .
H40B H 0.996701 0.143334 0.720614 0.074 Uiso 1 1 calc GR . . . .
H40C H 0.850824 0.154267 0.749818 0.074 Uiso 1 1 calc GR . . . .
C41 C 1.0541(3) 0.3601(3) 0.77068(15) 0.0501(8) Uani 1 1 d . . . . .
H41A H 0.959337 0.363196 0.753428 0.075 Uiso 1 1 calc GR . . . .
H41B H 1.109593 0.354831 0.728756 0.075 Uiso 1 1 calc GR . . . .
H41C H 1.106011 0.428270 0.802682 0.075 Uiso 1 1 calc GR . . . .


_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 1.683(3) . ?
P1 C24 1.845(2) . ?
S1 C6 1.710(2) . ?
S1 C9 1.752(2) . ?
S2 C4 1.723(3) . ?
S2 C5 1.707(2) . ?
N1 C13 1.387(3) . ?
N1 C17 1.384(3) . ?
N1 C22 1.453(3) . ?
C1 C2 1.478(3) . ?
C1 C7 1.477(3) . ?
C2 C3 1.425(3) . ?
C2 C5 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.448(3) . ?
C6 C7 1.378(3) . ?
C7 C8 1.412(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(3) . ?
C9 C10 1.467(3) . ?
C10 C11 1.407(3) . ?
C10 C15 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(3) . ?
C13 C14 1.408(3) . ?
C14 C15 1.391(3) . ?
C14 C16 1.442(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(3) . ?
C16 C21 1.396(4) . ?
C17 C18 1.396(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.510(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.423(3) . ?
C24 C37 1.421(3) . ?
C25 C26 1.558(3) . ?
C25 C30 1.387(3) . ?
C26 C27 1.524(4) . ?
C26 C28 1.531(4) . ?
C26 C29 1.537(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 C32 1.528(3) . ?
C31 C36 1.382(3) . ?
C32 C33 1.532(4) . ?
C32 C34 1.543(3) . ?
C32 C35 1.537(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.398(3) . ?
C37 C38 1.543(3) . ?
C38 C39 1.544(3) . ?
C38 C40 1.541(4) . ?
C38 C41 1.531(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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 C24 102.59(11) . . ?
C6 S1 C9 91.54(11) . . ?
C5 S2 C4 90.90(12) . . ?
C13 N1 C22 126.5(2) . . ?
C17 N1 C13 108.42(19) . . ?
C17 N1 C22 125.1(2) . . ?
C2 C1 P1 134.13(18) . . ?
C7 C1 P1 121.72(17) . . ?
C7 C1 C2 104.12(19) . . ?
C3 C2 C1 138.6(2) . . ?
C5 C2 C1 108.8(2) . . ?
C5 C2 C3 112.6(2) . . ?
C2 C3 H3 124.5 . . ?
C4 C3 C2 111.0(2) . . ?
C4 C3 H3 124.5 . . ?
S2 C4 H4 123.2 . . ?
C3 C4 S2 113.55(19) . . ?
C3 C4 H4 123.2 . . ?
C2 C5 S2 111.93(17) . . ?
C2 C5 C6 109.1(2) . . ?
C6 C5 S2 138.94(19) . . ?
C5 C6 S1 140.03(19) . . ?
C7 C6 S1 111.82(17) . . ?
C7 C6 C5 108.1(2) . . ?
C6 C7 C1 109.83(19) . . ?
C6 C7 C8 113.0(2) . . ?
C8 C7 C1 137.0(2) . . ?
C7 C8 H8 123.6 . . ?
C9 C8 C7 112.8(2) . . ?
C9 C8 H8 123.6 . . ?
C8 C9 S1 110.84(17) . . ?
C8 C9 C10 128.2(2) . . ?
C10 C9 S1 120.92(17) . . ?
C11 C10 C9 121.8(2) . . ?
C15 C10 C9 119.6(2) . . ?
C15 C10 C11 118.5(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(2) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
N1 C13 C14 109.0(2) . . ?
C12 C13 N1 129.9(2) . . ?
C12 C13 C14 121.2(2) . . ?
C13 C14 C16 106.8(2) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 C16 133.6(2) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C14 106.5(2) . . ?
C21 C16 C14 133.9(2) . . ?
C21 C16 C17 119.5(2) . . ?
N1 C17 C16 109.3(2) . . ?
N1 C17 C18 128.9(2) . . ?
C18 C17 C16 121.8(2) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 C17 117.4(2) . . ?
C19 C18 H18 121.3 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.5(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 120.6 . . ?
C20 C21 C16 118.7(2) . . ?
C20 C21 H21 120.6 . . ?
N1 C22 H22A 109.1 . . ?
N1 C22 H22B 109.1 . . ?
N1 C22 C23 112.5(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P1 119.15(17) . . ?
C37 C24 P1 120.96(17) . . ?
C37 C24 C25 119.8(2) . . ?
C24 C25 C26 124.8(2) . . ?
C30 C25 C24 117.9(2) . . ?
C30 C25 C26 117.3(2) . . ?
C27 C26 C25 112.2(2) . . ?
C27 C26 C28 110.8(2) . . ?
C27 C26 C29 106.5(2) . . ?
C28 C26 C25 110.3(2) . . ?
C28 C26 C29 105.8(2) . . ?
C29 C26 C25 111.1(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30 118.0 . . ?
C31 C30 C25 123.9(2) . . ?
C31 C30 H30 118.0 . . ?
C30 C31 C32 120.4(2) . . ?
C36 C31 C30 116.5(2) . . ?
C36 C31 C32 123.1(2) . . ?
C31 C32 C33 111.6(2) . . ?
C31 C32 C34 112.1(2) . . ?
C31 C32 C35 108.0(2) . . ?
C33 C32 C34 107.1(2) . . ?
C33 C32 C35 108.9(2) . . ?
C35 C32 C34 109.1(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36 118.0 . . ?
C31 C36 C37 123.9(2) . . ?
C37 C36 H36 118.0 . . ?
C24 C37 C38 124.5(2) . . ?
C36 C37 C24 117.5(2) . . ?
C36 C37 C38 118.0(2) . . ?
C37 C38 C39 111.59(19) . . ?
C40 C38 C37 111.0(2) . . ?
C40 C38 C39 106.5(2) . . ?
C41 C38 C37 112.3(2) . . ?
C41 C38 C39 105.4(2) . . ?
C41 C38 C40 109.8(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 580.9 109.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2003581'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H66 Cl2 P2 Pd S4'
_chemical_formula_sum            'C54 H66 Cl2 P2 Pd S4'
_chemical_formula_weight         1082.54
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3077(8)
_cell_length_b                   10.4351(9)
_cell_length_c                   14.2657(13)
_cell_angle_alpha                105.983(2)
_cell_angle_beta                 104.275(2)
_cell_angle_gamma                94.984(2)
_cell_volume                     1272.95(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    180
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0872 before and 0.0512 after correction. The Ratio of minimum to maximum transmission is 0.9333. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.668
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4581
_reflns_number_total             5907
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+2.1969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C8(H8), C3(H3), C7(H7), C4(H4)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C26(H26A,H26B,
 H26C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C17(H17A,
 H17B,H17C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.500000 1.000000 1.000000 0.01550(10) Uani 1 2 d S T P . .
P1 P 0.36977(9) 0.82623(8) 0.85560(6) 0.01389(18) Uani 1 1 d . . . . .
Cl03 Cl 0.46690(10) 1.15629(8) 0.91439(6) 0.02266(19) Uani 1 1 d . . . . .
S2 S 0.03303(10) 0.69983(9) 0.46595(6) 0.0244(2) Uani 1 1 d . . . . .
S1 S -0.07451(10) 1.02114(9) 0.64411(7) 0.0246(2) Uani 1 1 d . . . . .
C14 C 0.3513(3) 0.4183(3) 0.7730(2) 0.0149(6) Uani 1 1 d . . . . .
H14 H 0.289741 0.341747 0.774421 0.018 Uiso 1 1 calc R . . . .
C15 C 0.3299(3) 0.5476(3) 0.8245(2) 0.0140(6) Uani 1 1 d . . . . .
C10 C 0.4231(3) 0.6605(3) 0.8214(2) 0.0136(6) Uani 1 1 d . . . . .
C9 C 0.1855(3) 0.7374(3) 0.6511(2) 0.0143(6) Uani 1 1 d . . . . .
C11 C 0.5450(3) 0.6416(3) 0.7764(2) 0.0142(6) Uani 1 1 d . . . . .
C6 C 0.0814(4) 0.7903(3) 0.5913(2) 0.0165(7) Uani 1 1 d . . . . .
C12 C 0.5564(3) 0.5102(3) 0.7273(2) 0.0149(6) Uani 1 1 d . . . . .
H12 H 0.635903 0.496110 0.696741 0.018 Uiso 1 1 calc R . . . .
C13 C 0.4578(3) 0.3973(3) 0.7203(2) 0.0140(6) Uani 1 1 d . . . . .
C8 C 0.2261(4) 0.6194(3) 0.5923(2) 0.0177(7) Uani 1 1 d . . . . .
H8 H 0.296116 0.568842 0.619696 0.021 Uiso 1 1 calc R . . . .
C24 C 0.2059(4) 0.5456(3) 0.8801(2) 0.0169(7) Uani 1 1 d . . . . .
C2 C 0.1371(3) 0.9368(3) 0.7529(2) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.2323(3) 0.8312(3) 0.7563(2) 0.0154(6) Uani 1 1 d . . . . .
C3 C 0.0989(4) 1.0466(3) 0.8224(3) 0.0180(7) Uani 1 1 d . . . . .
H3 H 0.145646 1.077924 0.893603 0.022 Uiso 1 1 calc R . . . .
C5 C 0.0500(3) 0.9115(3) 0.6545(3) 0.0166(7) Uani 1 1 d . . . . .
C25 C 0.1668(4) 0.6809(4) 0.9352(3) 0.0245(8) Uani 1 1 d . . . . .
H25A H 0.258651 0.739964 0.982400 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.096111 0.664614 0.973066 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.120667 0.724386 0.885163 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.3475(4) 0.1461(3) 0.6491(3) 0.0239(8) Uani 1 1 d . . . . .
H21A H 0.357676 0.137784 0.717105 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.357229 0.060032 0.603393 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.248629 0.169127 0.623173 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.6655(4) 0.7578(3) 0.7818(2) 0.0172(7) Uani 1 1 d . . . . .
C18 C 0.5987(4) 0.8649(3) 0.7366(3) 0.0228(7) Uani 1 1 d . . . . .
H18A H 0.519325 0.819899 0.673228 0.034 Uiso 1 1 calc GR . . . .
H18B H 0.677983 0.918606 0.722618 0.034 Uiso 1 1 calc GR . . . .
H18C H 0.556399 0.924303 0.785172 0.034 Uiso 1 1 calc GR . . . .
C7 C 0.1518(4) 0.5886(4) 0.4920(3) 0.0232(8) Uani 1 1 d . . . . .
H7 H 0.164101 0.512981 0.441251 0.028 Uiso 1 1 calc R . . . .
C20 C 0.4704(4) 0.2572(3) 0.6547(2) 0.0177(7) Uani 1 1 d . . . . .
C26 C 0.2575(5) 0.4740(4) 0.9605(3) 0.0310(9) Uani 1 1 d . . . . .
H26A H 0.275322 0.383616 0.927367 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.179402 0.466052 0.994701 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.350715 0.526637 1.010611 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.7762(4) 0.7051(4) 0.7222(3) 0.0235(8) Uani 1 1 d . . . . .
H19A H 0.827822 0.640679 0.750772 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.850276 0.781093 0.726995 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.721013 0.660030 0.650695 0.035 Uiso 1 1 calc GR . . . .
C27 C 0.0577(4) 0.4655(4) 0.8018(3) 0.0262(8) Uani 1 1 d . . . . .
H27A H 0.029048 0.508990 0.748772 0.039 Uiso 1 1 calc GR . . . .
H27B H -0.021656 0.463889 0.835879 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.071369 0.372798 0.771100 0.039 Uiso 1 1 calc GR . . . .
C23 C 0.6242(4) 0.2217(4) 0.6975(3) 0.0298(9) Uani 1 1 d . . . . .
H23A H 0.703671 0.290038 0.697896 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.632667 0.132853 0.655055 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.634553 0.219541 0.767112 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.7590(4) 0.8246(4) 0.8927(3) 0.0270(8) Uani 1 1 d . . . . .
H17A H 0.693383 0.862638 0.933497 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.836596 0.896893 0.896141 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.806905 0.756859 0.919278 0.041 Uiso 1 1 calc GR . . . .
C4 C -0.0127(4) 1.1003(3) 0.7734(3) 0.0243(8) Uani 1 1 d . . . . .
H4 H -0.052972 1.174320 0.807102 0.029 Uiso 1 1 calc R . . . .
C22 C 0.4542(5) 0.2612(4) 0.5457(3) 0.0353(10) Uani 1 1 d . . . . .
H22A H 0.355998 0.284449 0.518492 0.053 Uiso 1 1 calc GR . . . .
H22B H 0.462212 0.172346 0.502973 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.534013 0.329345 0.546241 0.053 Uiso 1 1 calc GR . . . .


_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
Pd01 P1 2.3088(8) . ?
Pd01 P1 2.3088(8) 2_677 ?
Pd01 Cl03 2.2902(8) 2_677 ?
Pd01 Cl03 2.2902(8) . ?
P1 C10 1.811(3) . ?
P1 C1 1.674(3) . ?
S2 C6 1.701(3) . ?
S2 C7 1.722(4) . ?
S1 C5 1.707(3) . ?
S1 C4 1.724(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.405(4) . ?
C14 C13 1.381(4) . ?
C15 C10 1.418(4) . ?
C15 C24 1.555(4) . ?
C10 C11 1.438(4) . ?
C9 C6 1.384(4) . ?
C9 C8 1.425(4) . ?
C9 C1 1.482(4) . ?
C11 C12 1.384(4) . ?
C11 C16 1.550(4) . ?
C6 C5 1.436(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 C20 1.536(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.360(5) . ?
C24 C25 1.537(4) . ?
C24 C26 1.538(5) . ?
C24 C27 1.541(5) . ?
C2 C1 1.477(4) . ?
C2 C3 1.428(4) . ?
C2 C5 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.528(5) . ?
C16 C18 1.540(5) . ?
C16 C19 1.536(4) . ?
C16 C17 1.534(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 H7 0.9500 . ?
C20 C23 1.531(5) . ?
C20 C22 1.536(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
P1 Pd01 P1 180.00(4) . 2_677 ?
Cl03 Pd01 P1 88.36(3) . 2_677 ?
Cl03 Pd01 P1 88.36(3) 2_677 . ?
Cl03 Pd01 P1 91.64(3) . . ?
Cl03 Pd01 P1 91.64(3) 2_677 2_677 ?
Cl03 Pd01 Cl03 180.00(4) 2_677 . ?
C10 P1 Pd01 123.66(10) . . ?
C1 P1 Pd01 128.91(12) . . ?
C1 P1 C10 106.78(15) . . ?
C6 S2 C7 90.63(16) . . ?
C5 S1 C4 90.63(16) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C13 C14 C15 123.0(3) . . ?
C14 C15 C10 117.5(3) . . ?
C14 C15 C24 113.7(3) . . ?
C10 C15 C24 128.8(3) . . ?
C15 C10 P1 119.3(2) . . ?
C15 C10 C11 120.5(3) . . ?
C11 C10 P1 119.4(2) . . ?
C6 C9 C8 111.9(3) . . ?
C6 C9 C1 108.4(3) . . ?
C8 C9 C1 139.2(3) . . ?
C10 C11 C16 124.4(3) . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 C16 118.4(3) . . ?
C9 C6 S2 112.7(2) . . ?
C9 C6 C5 109.0(3) . . ?
C5 C6 S2 138.2(3) . . ?
C11 C12 H12 118.2 . . ?
C11 C12 C13 123.7(3) . . ?
C13 C12 H12 118.2 . . ?
C14 C13 C12 117.5(3) . . ?
C14 C13 C20 123.1(3) . . ?
C12 C13 C20 119.4(3) . . ?
C9 C8 H8 124.4 . . ?
C7 C8 C9 111.2(3) . . ?
C7 C8 H8 124.4 . . ?
C25 C24 C15 118.7(3) . . ?
C25 C24 C26 106.9(3) . . ?
C25 C24 C27 105.4(3) . . ?
C26 C24 C15 107.0(3) . . ?
C26 C24 C27 110.1(3) . . ?
C27 C24 C15 108.6(3) . . ?
C3 C2 C1 138.4(3) . . ?
C5 C2 C1 108.9(3) . . ?
C5 C2 C3 112.2(3) . . ?
C9 C1 P1 128.4(2) . . ?
C2 C1 P1 127.1(2) . . ?
C2 C1 C9 104.4(3) . . ?
C2 C3 H3 124.4 . . ?
C4 C3 C2 111.2(3) . . ?
C4 C3 H3 124.4 . . ?
C6 C5 S1 138.0(3) . . ?
C2 C5 S1 112.5(2) . . ?
C2 C5 C6 109.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C18 C16 C11 113.3(3) . . ?
C19 C16 C11 111.7(3) . . ?
C19 C16 C18 105.6(3) . . ?
C17 C16 C11 109.4(3) . . ?
C17 C16 C18 110.1(3) . . ?
C17 C16 C19 106.5(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S2 C7 H7 123.2 . . ?
C8 C7 S2 113.5(3) . . ?
C8 C7 H7 123.2 . . ?
C13 C20 C22 108.6(3) . . ?
C21 C20 C13 112.8(3) . . ?
C21 C20 C23 109.0(3) . . ?
C21 C20 C22 107.3(3) . . ?
C23 C20 C13 109.5(3) . . ?
C23 C20 C22 109.5(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C4 H4 123.3 . . ?
C3 C4 S1 113.5(3) . . ?
C3 C4 H4 123.3 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2003577'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-04-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 Au Cl P S2'
_chemical_formula_sum            'C27 H33 Au Cl P S2'
_chemical_formula_weight         685.04
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.8148(10)
_cell_length_b                   15.6701(14)
_cell_length_c                   16.0627(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2722.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    5.728
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.8348.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.822
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6050
_reflns_number_total             7083
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 2352 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.8466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C12(H12), C8(H8), C4(H4), C7(H7)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C23(H23A,H23B,H23C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au1 Au 0.89188(2) 0.41539(2) 0.60515(2) 0.02858(7) Uani 1 1 d . . . . .
P1 P 0.73375(13) 0.50458(10) 0.59650(11) 0.0224(3) Uani 1 1 d . . . . .
Cl1 Cl 1.05010(16) 0.32122(12) 0.61661(16) 0.0544(6) Uani 1 1 d . . . . .
S1 S 0.5067(2) 0.72145(11) 0.38773(13) 0.0482(5) Uani 1 1 d . . . . .
S2 S 0.8614(2) 0.67810(14) 0.32499(13) 0.0612(7) Uani 1 1 d . . . . .
C11 C 0.5799(5) 0.5598(3) 0.7239(3) 0.0170(13) Uani 1 1 d . . . . .
C14 C 0.3763(5) 0.4669(3) 0.6661(3) 0.0188(12) Uani 1 1 d . . . . .
H14 H 0.307270 0.433273 0.649828 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8144(6) 0.6019(4) 0.4625(4) 0.0306(16) Uani 1 1 d . . . . .
C10 C 0.5938(5) 0.5016(3) 0.6570(3) 0.0187(12) Uani 1 1 d . . . . .
C15 C 0.4911(5) 0.4494(3) 0.6298(3) 0.0173(12) Uani 1 1 d . . . . .
C16 C 0.6832(5) 0.6129(4) 0.7659(4) 0.0237(13) Uani 1 1 d . . . . .
C2 C 0.6102(7) 0.6306(4) 0.5024(3) 0.0267(13) Uani 1 1 d . . . . .
C25 C 0.3754(6) 0.3339(4) 0.5508(4) 0.0265(14) Uani 1 1 d . . . . .
H25A H 0.341550 0.315625 0.604496 0.040 Uiso 1 1 calc R U . . .
H25B H 0.386271 0.284027 0.514667 0.040 Uiso 1 1 calc R U . . .
H25C H 0.318157 0.374143 0.524377 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4850(6) 0.6436(4) 0.5279(4) 0.0296(15) Uani 1 1 d . . . . .
H3 H 0.450883 0.621735 0.578018 0.036 Uiso 1 1 calc R U . . .
C1 C 0.7201(5) 0.5817(4) 0.5255(3) 0.0263(13) Uani 1 1 d . . . . .
C21 C 0.2208(6) 0.6279(5) 0.8114(5) 0.046(2) Uani 1 1 d . . . . .
H21A H 0.260590 0.613253 0.864343 0.069 Uiso 1 1 calc R U . . .
H21B H 0.134270 0.643322 0.821538 0.069 Uiso 1 1 calc R U . . .
H21C H 0.263992 0.676268 0.785973 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5415(6) 0.4087(5) 0.4782(3) 0.0302(14) Uani 1 1 d . . . . .
H26A H 0.488699 0.456274 0.460753 0.045 Uiso 1 1 calc R U . . .
H26B H 0.534076 0.361910 0.437990 0.045 Uiso 1 1 calc R U . . .
H26C H 0.627698 0.427803 0.480659 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4604(5) 0.5738(4) 0.7535(4) 0.0228(13) Uani 1 1 d . . . . .
H12 H 0.448973 0.615199 0.795980 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5883(5) 0.3079(4) 0.5962(4) 0.0289(14) Uani 1 1 d . . . . .
H27A H 0.671640 0.331489 0.602469 0.043 Uiso 1 1 calc R U . . .
H27B H 0.590152 0.260623 0.556246 0.043 Uiso 1 1 calc R U . . .
H27C H 0.558932 0.286923 0.650193 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5008(6) 0.3775(4) 0.5645(4) 0.0226(13) Uani 1 1 d . . . . .
C6 C 0.7588(7) 0.6534(4) 0.4023(5) 0.0380(16) Uani 1 1 d . . . . .
C8 C 0.9396(7) 0.5841(5) 0.4455(5) 0.0425(18) Uani 1 1 d . . . . .
H8 H 0.991829 0.550835 0.480296 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3580(5) 0.5308(4) 0.7245(4) 0.0202(13) Uani 1 1 d . . . . .
C23 C 0.1683(6) 0.4737(5) 0.7953(4) 0.0402(18) Uani 1 1 d . . . . .
H23A H 0.215034 0.459803 0.845782 0.060 Uiso 1 1 calc R U . . .
H23B H 0.170182 0.424998 0.757118 0.060 Uiso 1 1 calc R U . . .
H23C H 0.082378 0.486607 0.810212 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6876(8) 0.7036(5) 0.7264(4) 0.0437(19) Uani 1 1 d . . . . .
H17A H 0.705450 0.698781 0.666797 0.065 Uiso 1 1 calc R U . . .
H17B H 0.752624 0.737317 0.753424 0.065 Uiso 1 1 calc R U . . .
H17C H 0.607636 0.731886 0.734221 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8120(6) 0.5730(6) 0.7616(5) 0.054(2) Uani 1 1 d . . . . .
H19A H 0.806595 0.512182 0.775426 0.081 Uiso 1 1 calc R U . . .
H19B H 0.866768 0.601600 0.801411 0.081 Uiso 1 1 calc R U . . .
H19C H 0.845295 0.579536 0.705214 0.081 Uiso 1 1 calc R U . . .
C4 C 0.4209(7) 0.6908(4) 0.4719(5) 0.0390(18) Uani 1 1 d . . . . .
H4 H 0.336263 0.705422 0.478825 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6579(6) 0.6237(4) 0.8585(4) 0.0303(15) Uani 1 1 d . . . . .
H18A H 0.578437 0.652726 0.866274 0.045 Uiso 1 1 calc R U . . .
H18B H 0.723926 0.657845 0.883764 0.045 Uiso 1 1 calc R U . . .
H18C H 0.654967 0.567498 0.885201 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6349(7) 0.6708(4) 0.4261(4) 0.0346(17) Uani 1 1 d . . . . .
C22 C 0.1487(6) 0.5726(5) 0.6741(5) 0.0455(19) Uani 1 1 d . . . . .
H22A H 0.064923 0.589255 0.690697 0.068 Uiso 1 1 calc R U . . .
H22B H 0.144612 0.522204 0.638077 0.068 Uiso 1 1 calc R U . . .
H22C H 0.187779 0.619714 0.643781 0.068 Uiso 1 1 calc R U . . .
C7 C 0.9758(8) 0.6208(5) 0.3728(6) 0.060(3) Uani 1 1 d . . . . .
H7 H 1.056833 0.615096 0.350656 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2262(6) 0.5514(4) 0.7530(4) 0.0289(15) Uani 1 1 d . . . . .


_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
Au1 P1 2.2130(15) . ?
Au1 Cl1 2.2670(17) . ?
P1 C10 1.800(6) . ?
P1 C1 1.668(7) . ?
S1 C4 1.709(8) . ?
S1 C5 1.713(8) . ?
S2 C6 1.710(7) . ?
S2 C7 1.712(10) . ?
C11 C10 1.418(8) . ?
C11 C16 1.549(8) . ?
C11 C12 1.394(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(7) . ?
C14 C13 1.387(8) . ?
C9 C1 1.472(8) . ?
C9 C6 1.396(10) . ?
C9 C8 1.409(9) . ?
C10 C15 1.446(8) . ?
C15 C24 1.543(8) . ?
C16 C17 1.557(9) . ?
C16 C19 1.529(9) . ?
C16 C18 1.522(8) . ?
C2 C3 1.428(9) . ?
C2 C1 1.463(9) . ?
C2 C5 1.404(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.535(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.523(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.534(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C24 1.531(8) . ?
C6 C5 1.419(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.359(11) . ?
C13 C20 1.531(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C20 1.529(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 H4 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.556(10) . ?
C7 H7 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
P1 Au1 Cl1 178.16(8) . . ?
C10 P1 Au1 126.87(19) . . ?
C1 P1 Au1 124.7(2) . . ?
C1 P1 C10 108.3(3) . . ?
C4 S1 C5 91.4(3) . . ?
C6 S2 C7 91.4(4) . . ?
C10 C11 C16 126.9(5) . . ?
C12 C11 C10 117.2(5) . . ?
C12 C11 C16 115.9(5) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.4(5) . . ?
C6 C9 C1 107.6(6) . . ?
C6 C9 C8 113.2(6) . . ?
C8 C9 C1 139.2(7) . . ?
C11 C10 P1 118.8(4) . . ?
C11 C10 C15 120.8(5) . . ?
C15 C10 P1 119.8(4) . . ?
C14 C15 C10 116.4(5) . . ?
C14 C15 C24 119.1(5) . . ?
C10 C15 C24 124.5(5) . . ?
C11 C16 C17 109.6(5) . . ?
C19 C16 C11 114.7(5) . . ?
C19 C16 C17 109.1(6) . . ?
C18 C16 C11 110.8(5) . . ?
C18 C16 C17 107.6(5) . . ?
C18 C16 C19 104.7(5) . . ?
C3 C2 C1 140.5(6) . . ?
C5 C2 C3 111.5(6) . . ?
C5 C2 C1 107.6(6) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C2 C3 H3 124.1 . . ?
C4 C3 C2 111.9(6) . . ?
C4 C3 H3 124.1 . . ?
C9 C1 P1 124.4(5) . . ?
C2 C1 P1 128.7(4) . . ?
C2 C1 C9 106.0(5) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C11 C12 H12 118.2 . . ?
C13 C12 C11 123.6(5) . . ?
C13 C12 H12 118.2 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
C25 C24 C15 111.3(5) . . ?
C26 C24 C15 113.7(5) . . ?
C26 C24 C25 105.4(5) . . ?
C27 C24 C15 109.6(5) . . ?
C27 C24 C25 106.0(5) . . ?
C27 C24 C26 110.5(5) . . ?
C9 C6 S2 110.7(5) . . ?
C9 C6 C5 109.4(6) . . ?
C5 C6 S2 139.8(6) . . ?
C9 C8 H8 124.5 . . ?
C7 C8 C9 111.1(8) . . ?
C7 C8 H8 124.5 . . ?
C14 C13 C20 119.2(5) . . ?
C12 C13 C14 117.8(5) . . ?
C12 C13 C20 123.0(5) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C4 H4 123.2 . . ?
C3 C4 S1 113.6(6) . . ?
C3 C4 H4 123.2 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C5 S1 111.6(5) . . ?
C2 C5 C6 109.2(6) . . ?
C6 C5 S1 139.2(5) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
S2 C7 H7 123.2 . . ?
C8 C7 S2 113.5(6) . . ?
C8 C7 H7 123.2 . . ?
C21 C20 C13 112.7(5) . . ?
C21 C20 C23 109.7(6) . . ?
C21 C20 C22 108.2(6) . . ?
C13 C20 C22 107.6(5) . . ?
C23 C20 C13 110.3(5) . . ?
C23 C20 C22 108.1(6) . . ?

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
Au1 P1 C10 C11 102.5(4) . . . . ?
Au1 P1 C10 C15 -86.4(4) . . . . ?
Au1 P1 C1 C9 -2.9(7) . . . . ?
Au1 P1 C1 C2 164.9(4) . . . . ?
P1 C10 C15 C14 -163.6(4) . . . . ?
P1 C10 C15 C24 16.2(7) . . . . ?
S2 C6 C5 S1 6.3(14) . . . . ?
S2 C6 C5 C2 -177.4(6) . . . . ?
C11 C10 C15 C14 7.4(7) . . . . ?
C11 C10 C15 C24 -172.9(5) . . . . ?
C11 C12 C13 C14 3.8(9) . . . . ?
C11 C12 C13 C20 -175.4(6) . . . . ?
C14 C15 C24 C25 -1.0(7) . . . . ?
C14 C15 C24 C26 117.8(6) . . . . ?
C14 C15 C24 C27 -118.0(6) . . . . ?
C14 C13 C20 C21 -175.1(6) . . . . ?
C14 C13 C20 C23 61.9(7) . . . . ?
C14 C13 C20 C22 -55.8(7) . . . . ?
C9 C6 C5 S1 -176.0(6) . . . . ?
C9 C6 C5 C2 0.3(8) . . . . ?
C9 C8 C7 S2 0.9(8) . . . . ?
C10 P1 C1 C9 -178.0(5) . . . . ?
C10 P1 C1 C2 -10.3(6) . . . . ?
C10 C11 C16 C17 95.6(7) . . . . ?
C10 C11 C16 C19 -27.5(8) . . . . ?
C10 C11 C16 C18 -145.8(6) . . . . ?
C10 C11 C12 C13 3.8(9) . . . . ?
C10 C15 C24 C25 179.2(5) . . . . ?
C10 C15 C24 C26 -62.0(7) . . . . ?
C10 C15 C24 C27 62.3(7) . . . . ?
C15 C14 C13 C12 -6.1(8) . . . . ?
C15 C14 C13 C20 173.2(5) . . . . ?
C16 C11 C10 P1 -15.7(7) . . . . ?
C16 C11 C10 C15 173.3(5) . . . . ?
C16 C11 C12 C13 -178.6(5) . . . . ?
C2 C3 C4 S1 -0.2(8) . . . . ?
C3 C2 C1 P1 7.6(12) . . . . ?
C3 C2 C1 C9 177.1(8) . . . . ?
C3 C2 C5 S1 -0.6(7) . . . . ?
C3 C2 C5 C6 -178.0(6) . . . . ?
C1 P1 C10 C11 -82.6(5) . . . . ?
C1 P1 C10 C15 88.6(5) . . . . ?
C1 C9 C6 S2 -178.6(4) . . . . ?
C1 C9 C6 C5 3.0(8) . . . . ?
C1 C9 C8 C7 177.9(8) . . . . ?
C1 C2 C3 C4 -171.2(7) . . . . ?
C1 C2 C5 S1 173.9(4) . . . . ?
C1 C2 C5 C6 -3.5(7) . . . . ?
C12 C11 C10 P1 161.6(4) . . . . ?
C12 C11 C10 C15 -9.5(8) . . . . ?
C12 C11 C16 C17 -81.7(7) . . . . ?
C12 C11 C16 C19 155.2(6) . . . . ?
C12 C11 C16 C18 36.9(7) . . . . ?
C12 C13 C20 C21 4.1(9) . . . . ?
C12 C13 C20 C23 -118.8(7) . . . . ?
C12 C13 C20 C22 123.4(6) . . . . ?
C6 S2 C7 C8 -0.5(6) . . . . ?
C6 C9 C1 P1 165.0(5) . . . . ?
C6 C9 C1 C2 -5.0(7) . . . . ?
C6 C9 C8 C7 -1.0(9) . . . . ?
C8 C9 C1 P1 -13.9(12) . . . . ?
C8 C9 C1 C2 176.0(8) . . . . ?
C8 C9 C6 S2 0.7(7) . . . . ?
C8 C9 C6 C5 -177.7(6) . . . . ?
C13 C14 C15 C10 0.6(8) . . . . ?
C13 C14 C15 C24 -179.2(5) . . . . ?
C4 S1 C5 C2 0.4(5) . . . . ?
C4 S1 C5 C6 176.7(8) . . . . ?
C5 S1 C4 C3 -0.1(6) . . . . ?
C5 C2 C3 C4 0.5(8) . . . . ?
C5 C2 C1 P1 -164.3(5) . . . . ?
C5 C2 C1 C9 5.2(7) . . . . ?
C7 S2 C6 C9 -0.1(6) . . . . ?
C7 S2 C6 C5 177.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2003579'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 P S3'
_chemical_formula_sum            'C27 H33 P S3'
_chemical_formula_weight         484.68
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   9.1475(4)
_cell_length_b                   9.1475(4)
_cell_length_c                   53.731(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3893.7(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3049
_cell_measurement_temperature    170
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1281 before and 0.0653 after correction. The Ratio of minimum to maximum transmission is 0.9039. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            40809
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.789
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5578
_reflns_number_total             6754
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C8(H8), C3(H3), C7(H7), C4(H4)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C18(H18A,
 H18B,H18C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.28805(12) 0.88552(12) 0.52795(2) 0.01798(19) Uani 1 1 d . . . . .
S3 S 0.21172(14) 1.00719(14) 0.54810(2) 0.0267(2) Uani 1 1 d . . . . .
S2 S 0.85218(13) 1.01176(14) 0.57615(2) 0.0307(3) Uani 1 1 d . . . . .
S1 S 0.79161(14) 0.74939(15) 0.51334(2) 0.0320(3) Uani 1 1 d . . . . .
C9 C 0.5764(5) 0.9528(5) 0.55487(7) 0.0198(8) Uani 1 1 d . . . . .
C20 C -0.0026(5) 0.4642(5) 0.43343(6) 0.0214(8) Uani 1 1 d . . . . .
C14 C 0.0306(5) 0.4983(5) 0.48020(7) 0.0220(8) Uani 1 1 d . . . . .
H14 H -0.032580 0.378551 0.481079 0.026 Uiso 1 1 calc R . . . .
C1 C 0.4629(4) 0.8767(5) 0.53357(6) 0.0187(7) Uani 1 1 d . . . . .
C5 C 0.6895(5) 0.8309(5) 0.52967(7) 0.0226(8) Uani 1 1 d . . . . .
C13 C 0.0655(5) 0.5735(5) 0.45689(6) 0.0195(8) Uani 1 1 d . . . . .
C16 C 0.2993(5) 1.0439(5) 0.47304(7) 0.0223(8) Uani 1 1 d . . . . .
C10 C 0.1812(4) 0.7655(5) 0.50061(6) 0.0164(7) Uani 1 1 d . . . . .
C6 C 0.7103(5) 0.9248(5) 0.55233(7) 0.0222(8) Uani 1 1 d . . . . .
C15 C 0.0833(5) 0.5891(5) 0.50241(6) 0.0184(7) Uani 1 1 d . . . . .
C12 C 0.1524(5) 0.7473(5) 0.45600(7) 0.0201(8) Uani 1 1 d . . . . .
H12 H 0.171885 0.800248 0.440179 0.024 Uiso 1 1 calc R . . . .
C2 C 0.5412(5) 0.8013(5) 0.51815(7) 0.0217(8) Uani 1 1 d . . . . .
C24 C 0.0271(5) 0.4775(5) 0.52644(7) 0.0230(8) Uani 1 1 d . . . . .
C21 C 0.0884(6) 0.5631(5) 0.40988(7) 0.0288(9) Uani 1 1 d . . . . .
H21A H 0.066880 0.656974 0.407577 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.046171 0.487954 0.395407 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.210009 0.607382 0.411619 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.3359(6) 1.0922(6) 0.44529(8) 0.0328(10) Uani 1 1 d . . . . .
H17A H 0.406458 1.048859 0.438556 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.395265 1.215387 0.443623 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.229304 1.043078 0.436067 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.2134(4) 0.8499(5) 0.47708(7) 0.0177(7) Uani 1 1 d . . . . .
C8 C 0.5877(5) 1.0479(5) 0.57647(7) 0.0255(9) Uani 1 1 d . . . . .
H8 H 0.506969 1.079411 0.581085 0.031 Uiso 1 1 calc R . . . .
C22 C -0.1908(5) 0.4087(6) 0.43126(8) 0.0350(11) Uani 1 1 d . . . . .
H22A H -0.251538 0.339729 0.445725 0.053 Uiso 1 1 calc GR . . . .
H22B H -0.237029 0.342318 0.416028 0.053 Uiso 1 1 calc GR . . . .
H22C H -0.203821 0.508649 0.430635 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.4702(5) 1.1443(5) 0.48626(7) 0.0301(10) Uani 1 1 d . . . . .
H19A H 0.540627 1.094346 0.482388 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.452243 1.140796 0.504278 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.526988 1.261739 0.480546 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.0176(6) 0.3080(6) 0.43520(8) 0.0351(11) Uani 1 1 d . . . . .
H23A H 0.137175 0.343446 0.437392 0.053 Uiso 1 1 calc GR . . . .
H23B H -0.024446 0.241515 0.419889 0.053 Uiso 1 1 calc GR . . . .
H23C H -0.046993 0.239025 0.449449 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.5103(5) 0.7100(5) 0.49543(7) 0.0268(9) Uani 1 1 d . . . . .
H3 H 0.415699 0.678669 0.484923 0.032 Uiso 1 1 calc R . . . .
C7 C 0.7318(5) 1.0879(5) 0.58979(7) 0.0314(10) Uani 1 1 d . . . . .
H7 H 0.761921 1.150687 0.604852 0.038 Uiso 1 1 calc R . . . .
C26 C 0.0269(5) 0.5646(5) 0.55072(7) 0.0266(9) Uani 1 1 d . . . . .
H26A H 0.143310 0.646347 0.555415 0.040 Uiso 1 1 calc GR . . . .
H26B H -0.025630 0.479944 0.563907 0.040 Uiso 1 1 calc GR . . . .
H26C H -0.037083 0.623252 0.548400 0.040 Uiso 1 1 calc GR . . . .
C25 C -0.1571(6) 0.3336(6) 0.52331(8) 0.0416(12) Uani 1 1 d . . . . .
H25A H -0.227682 0.380907 0.518148 0.062 Uiso 1 1 calc GR . . . .
H25B H -0.198610 0.274112 0.539173 0.062 Uiso 1 1 calc GR . . . .
H25C H -0.162005 0.254340 0.510608 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.1791(6) 1.1033(6) 0.48196(9) 0.0356(10) Uani 1 1 d . . . . .
H18A H 0.233918 1.226270 0.480281 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.150284 1.071911 0.499463 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.076087 1.049943 0.471880 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.1418(7) 0.4023(6) 0.52981(9) 0.0398(12) Uani 1 1 d . . . . .
H27A H 0.140786 0.342856 0.514583 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.101028 0.322835 0.543785 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.257185 0.492970 0.533230 0.060 Uiso 1 1 calc GR . . . .
C4 C 0.6360(6) 0.6735(6) 0.49086(8) 0.0333(10) Uani 1 1 d . . . . .
H4 H 0.637384 0.612310 0.476670 0.040 Uiso 1 1 calc R . . . .


_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 S3 1.9172(14) . ?
P1 C1 1.669(4) . ?
P1 C10 1.802(4) . ?
S2 C6 1.710(4) . ?
S2 C7 1.733(5) . ?
S1 C5 1.701(4) . ?
S1 C4 1.726(5) . ?
C9 C1 1.466(5) . ?
C9 C6 1.378(5) . ?
C9 C8 1.423(5) . ?
C20 C13 1.534(5) . ?
C20 C21 1.536(5) . ?
C20 C22 1.537(6) . ?
C20 C23 1.533(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(5) . ?
C14 C15 1.395(5) . ?
C1 C2 1.473(5) . ?
C5 C6 1.447(5) . ?
C5 C2 1.389(5) . ?
C13 C12 1.377(5) . ?
C16 C17 1.544(5) . ?
C16 C11 1.556(5) . ?
C16 C19 1.535(5) . ?
C16 C18 1.527(6) . ?
C10 C15 1.404(5) . ?
C10 C11 1.433(5) . ?
C15 C24 1.564(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(5) . ?
C2 C3 1.425(5) . ?
C24 C26 1.529(5) . ?
C24 C25 1.544(6) . ?
C24 C27 1.526(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.379(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.370(6) . ?
C7 H7 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C4 H4 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 S3 124.20(13) . . ?
C1 P1 C10 111.04(17) . . ?
C10 P1 S3 124.77(13) . . ?
C6 S2 C7 90.9(2) . . ?
C5 S1 C4 90.8(2) . . ?
C6 C9 C1 108.6(3) . . ?
C6 C9 C8 113.3(3) . . ?
C8 C9 C1 138.1(4) . . ?
C13 C20 C21 111.7(3) . . ?
C13 C20 C22 107.5(3) . . ?
C21 C20 C22 108.6(3) . . ?
C23 C20 C13 111.0(3) . . ?
C23 C20 C21 108.5(3) . . ?
C23 C20 C22 109.5(4) . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.5(4) . . ?
C15 C14 H14 118.3 . . ?
C9 C1 P1 125.9(3) . . ?
C9 C1 C2 105.5(3) . . ?
C2 C1 P1 128.5(3) . . ?
C6 C5 S1 139.1(3) . . ?
C2 C5 S1 112.4(3) . . ?
C2 C5 C6 108.5(3) . . ?
C14 C13 C20 120.0(3) . . ?
C12 C13 C20 122.4(3) . . ?
C12 C13 C14 117.5(3) . . ?
C17 C16 C11 112.0(3) . . ?
C19 C16 C17 105.4(3) . . ?
C19 C16 C11 113.6(3) . . ?
C18 C16 C17 107.1(3) . . ?
C18 C16 C11 108.6(3) . . ?
C18 C16 C19 110.0(3) . . ?
C15 C10 P1 119.0(3) . . ?
C15 C10 C11 121.4(3) . . ?
C11 C10 P1 119.2(3) . . ?
C9 C6 S2 112.2(3) . . ?
C9 C6 C5 109.2(3) . . ?
C5 C6 S2 138.6(3) . . ?
C14 C15 C10 117.2(3) . . ?
C14 C15 C24 114.5(3) . . ?
C10 C15 C24 128.3(3) . . ?
C13 C12 H12 118.2 . . ?
C13 C12 C11 123.6(3) . . ?
C11 C12 H12 118.2 . . ?
C5 C2 C1 108.3(3) . . ?
C5 C2 C3 112.6(4) . . ?
C3 C2 C1 139.1(4) . . ?
C26 C24 C15 116.7(3) . . ?
C26 C24 C25 104.6(3) . . ?
C25 C24 C15 109.2(3) . . ?
C27 C24 C15 108.4(3) . . ?
C27 C24 C26 108.3(3) . . ?
C27 C24 C25 109.4(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C11 C16 126.0(3) . . ?
C12 C11 C16 117.2(3) . . ?
C12 C11 C10 116.6(3) . . ?
C9 C8 H8 124.7 . . ?
C7 C8 C9 110.7(4) . . ?
C7 C8 H8 124.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C3 H3 124.7 . . ?
C4 C3 C2 110.6(4) . . ?
C4 C3 H3 124.7 . . ?
S2 C7 H7 123.5 . . ?
C8 C7 S2 112.9(3) . . ?
C8 C7 H7 123.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C4 H4 123.2 . . ?
C3 C4 S1 113.6(3) . . ?
C3 C4 H4 123.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ag_mas_03_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2003582'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H47 P S2 Si'
_chemical_formula_sum            'C45 H47 P S2 Si'
_chemical_formula_weight         711.00
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.2582(5)
_cell_length_b                   31.6685(15)
_cell_length_c                   11.3206(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.667(2)
_cell_angle_gamma                90
_cell_volume                     3990.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8207
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45526
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.286
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5924
_reflns_number_total             8570
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+1.6836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1321
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C12(H12), C14(H14), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51465(6) 0.71607(2) 0.24372(6) 0.04800(17) Uani 1 1 d . . . . .
S1 S 0.74158(6) 0.69136(3) 0.68538(6) 0.0688(2) Uani 1 1 d . . . . .
S2 S 0.46754(6) 0.61035(2) 0.61318(5) 0.05254(17) Uani 1 1 d . . . . .
Si1 Si 0.23649(6) 0.56349(2) 0.48859(5) 0.04361(16) Uani 1 1 d . . . . .
C1 C 0.53314(19) 0.69302(7) 0.37868(19) 0.0420(5) Uani 1 1 d . . . . .
C2 C 0.63272(19) 0.70478(7) 0.4736(2) 0.0450(5) Uani 1 1 d . . . . .
C3 C 0.7262(2) 0.73493(8) 0.4921(2) 0.0549(6) Uani 1 1 d . . . . .
H3 H 0.741639 0.755189 0.434445 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7904(2) 0.73128(9) 0.6019(3) 0.0672(8) Uani 1 1 d . . . . .
H4 H 0.856491 0.749074 0.630521 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6303(2) 0.67936(8) 0.5712(2) 0.0478(6) Uani 1 1 d . . . . .
C6 C 0.5310(2) 0.65037(7) 0.54589(19) 0.0436(5) Uani 1 1 d . . . . .
C7 C 0.47109(19) 0.65876(7) 0.43254(18) 0.0398(5) Uani 1 1 d . . . . .
C8 C 0.3712(2) 0.63210(7) 0.40260(19) 0.0433(5) Uani 1 1 d . . . . .
H8 H 0.318963 0.633643 0.328532 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3563(2) 0.60366(7) 0.49054(19) 0.0443(5) Uani 1 1 d . . . . .
C10 C 0.37491(19) 0.69205(7) 0.16746(18) 0.0374(5) Uani 1 1 d . . . . .
C11 C 0.26361(19) 0.70987(7) 0.18315(17) 0.0390(5) Uani 1 1 d . . . . .
C12 C 0.1600(2) 0.68749(7) 0.13899(18) 0.0424(5) Uani 1 1 d . . . . .
H12 H 0.084902 0.698439 0.153307 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1602(2) 0.65035(7) 0.07570(19) 0.0427(5) Uani 1 1 d . . . . .
C14 C 0.2699(2) 0.63590(7) 0.05296(19) 0.0437(5) Uani 1 1 d . . . . .
H14 H 0.271432 0.611218 0.005523 0.052 Uiso 1 1 calc R U . . .
C15 C 0.37773(19) 0.65533(7) 0.09536(18) 0.0398(5) Uani 1 1 d . . . . .
C16 C 0.2467(2) 0.75286(7) 0.2448(2) 0.0485(6) Uani 1 1 d . . . . .
C17 C 0.1181(3) 0.76909(9) 0.2095(3) 0.0784(9) Uani 1 1 d . . . . .
H17A H 0.112757 0.798204 0.237488 0.118 Uiso 1 1 calc R U . . .
H17B H 0.062645 0.751184 0.245971 0.118 Uiso 1 1 calc R U . . .
H17C H 0.096740 0.768255 0.122318 0.118 Uiso 1 1 calc R U . . .
C18 C 0.3268(3) 0.78769(8) 0.2057(2) 0.0677(8) Uani 1 1 d . . . . .
H18A H 0.313695 0.789751 0.118353 0.101 Uiso 1 1 calc R U . . .
H18B H 0.411303 0.780903 0.233791 0.101 Uiso 1 1 calc R U . . .
H18C H 0.306789 0.814713 0.240044 0.101 Uiso 1 1 calc R U . . .
C19 C 0.2686(3) 0.74845(9) 0.3809(2) 0.0649(7) Uani 1 1 d . . . . .
H19A H 0.352968 0.741098 0.407565 0.097 Uiso 1 1 calc R U . . .
H19B H 0.216798 0.726173 0.405011 0.097 Uiso 1 1 calc R U . . .
H19C H 0.250166 0.775255 0.417443 0.097 Uiso 1 1 calc R U . . .
C20 C 0.0445(2) 0.62698(8) 0.0261(2) 0.0562(6) Uani 1 1 d . . . . .
C21 C -0.0655(3) 0.64618(13) 0.0666(4) 0.1201(16) Uani 1 1 d . . . . .
H21A H -0.053972 0.647507 0.154055 0.180 Uiso 1 1 calc R U . . .
H21B H -0.135941 0.628728 0.038186 0.180 Uiso 1 1 calc R U . . .
H21C H -0.077995 0.674738 0.033736 0.180 Uiso 1 1 calc R U . . .
C22 C 0.0307(3) 0.62652(11) -0.1099(3) 0.0885(11) Uani 1 1 d . . . . .
H22A H -0.039709 0.609588 -0.141950 0.133 Uiso 1 1 calc R U . . .
H22B H 0.102729 0.614212 -0.134985 0.133 Uiso 1 1 calc R U . . .
H22C H 0.020056 0.655478 -0.140197 0.133 Uiso 1 1 calc R U . . .
C23 C 0.0535(3) 0.58097(10) 0.0692(3) 0.0838(10) Uani 1 1 d . . . . .
H23A H 0.060432 0.580260 0.156491 0.126 Uiso 1 1 calc R U . . .
H23B H 0.124501 0.567719 0.044495 0.126 Uiso 1 1 calc R U . . .
H23C H -0.018721 0.565547 0.034019 0.126 Uiso 1 1 calc R U . . .
C24 C 0.4937(2) 0.63669(8) 0.0580(2) 0.0500(6) Uani 1 1 d . . . . .
C25 C 0.4662(3) 0.60070(11) -0.0331(3) 0.0840(10) Uani 1 1 d . . . . .
H25A H 0.412250 0.611044 -0.103224 0.126 Uiso 1 1 calc R U . . .
H25B H 0.427566 0.577361 0.003373 0.126 Uiso 1 1 calc R U . . .
H25C H 0.541221 0.590765 -0.057650 0.126 Uiso 1 1 calc R U . . .
C26 C 0.5755(3) 0.61755(10) 0.1640(3) 0.0753(9) Uani 1 1 d . . . . .
H26A H 0.640035 0.601600 0.135232 0.113 Uiso 1 1 calc R U . . .
H26B H 0.528740 0.598586 0.207664 0.113 Uiso 1 1 calc R U . . .
H26C H 0.610423 0.640165 0.217386 0.113 Uiso 1 1 calc R U . . .
C27 C 0.5612(3) 0.67059(11) -0.0014(3) 0.0859(10) Uani 1 1 d . . . . .
H27A H 0.587832 0.692873 0.056651 0.129 Uiso 1 1 calc R U . . .
H27B H 0.507748 0.682713 -0.069268 0.129 Uiso 1 1 calc R U . . .
H27C H 0.631166 0.657911 -0.029610 0.129 Uiso 1 1 calc R U . . .
C28 C 0.0890(2) 0.59048(7) 0.4485(2) 0.0476(5) Uani 1 1 d . . . . .
C29 C 0.0732(3) 0.63201(10) 0.4797(3) 0.0852(10) Uani 1 1 d . . . . .
H29 H 0.140257 0.647618 0.517860 0.102 Uiso 1 1 calc R U . . .
C30 C -0.0368(3) 0.65124(12) 0.4569(4) 0.1100(14) Uani 1 1 d . . . . .
H30 H -0.044908 0.679941 0.478760 0.132 Uiso 1 1 calc R U . . .
C31 C -0.1347(3) 0.62953(12) 0.4031(3) 0.0865(10) Uani 1 1 d . . . . .
H31 H -0.211328 0.642729 0.389245 0.104 Uiso 1 1 calc R U . . .
C32 C -0.1216(3) 0.58878(10) 0.3695(3) 0.0706(8) Uani 1 1 d . . . . .
H32 H -0.189120 0.573565 0.330590 0.085 Uiso 1 1 calc R U . . .
C33 C -0.0106(2) 0.56943(8) 0.3917(2) 0.0567(6) Uani 1 1 d . . . . .
H33 H -0.002753 0.540995 0.367302 0.068 Uiso 1 1 calc R U . . .
C34 C 0.2533(2) 0.52051(7) 0.3794(2) 0.0473(5) Uani 1 1 d . . . . .
C35 C 0.2129(3) 0.48019(8) 0.3964(3) 0.0706(8) Uani 1 1 d . . . . .
H35 H 0.178701 0.474251 0.466353 0.085 Uiso 1 1 calc R U . . .
C36 C 0.2203(3) 0.44839(10) 0.3156(3) 0.0830(9) Uani 1 1 d . . . . .
H36 H 0.191030 0.421041 0.330159 0.100 Uiso 1 1 calc R U . . .
C37 C 0.2688(3) 0.45559(12) 0.2160(3) 0.0856(10) Uani 1 1 d . . . . .
H37 H 0.272395 0.433681 0.159279 0.103 Uiso 1 1 calc R U . . .
C38 C 0.3123(4) 0.49451(14) 0.1975(3) 0.1007(12) Uani 1 1 d . . . . .
H38 H 0.349059 0.499570 0.128646 0.121 Uiso 1 1 calc R U . . .
C39 C 0.3040(3) 0.52687(10) 0.2772(2) 0.0772(9) Uani 1 1 d . . . . .
H39 H 0.333719 0.554053 0.261465 0.093 Uiso 1 1 calc R U . . .
C40 C 0.2427(2) 0.53862(7) 0.6394(2) 0.0538(6) Uani 1 1 d . . . . .
C41 C 0.1433(3) 0.53814(9) 0.6980(2) 0.0703(8) Uani 1 1 d . . . . .
H41 H 0.072658 0.552696 0.663810 0.084 Uiso 1 1 calc R U . . .
C42 C 0.1444(5) 0.51707(11) 0.8047(3) 0.0982(13) Uani 1 1 d . . . . .
H42 H 0.074136 0.516449 0.841765 0.118 Uiso 1 1 calc R U . . .
C43 C 0.2450(5) 0.49734(13) 0.8563(3) 0.1105(16) Uani 1 1 d . . . . .
H43 H 0.245704 0.483121 0.930312 0.133 Uiso 1 1 calc R U . . .
C44 C 0.3455(4) 0.49771(10) 0.8030(3) 0.1001(13) Uani 1 1 d . . . . .
H44 H 0.416588 0.484144 0.840526 0.120 Uiso 1 1 calc R U . . .
C45 C 0.3446(3) 0.51785(9) 0.6938(3) 0.0780(9) Uani 1 1 d . . . . .
H45 H 0.414527 0.517361 0.656214 0.094 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 1.678(2) . ?
P1 C10 1.841(2) . ?
S1 C4 1.718(3) . ?
S1 C5 1.702(2) . ?
S2 C6 1.691(2) . ?
S2 C9 1.737(2) . ?
Si1 C9 1.852(2) . ?
Si1 C28 1.862(3) . ?
Si1 C34 1.867(2) . ?
Si1 C40 1.872(2) . ?
C1 C2 1.479(3) . ?
C1 C7 1.471(3) . ?
C2 C3 1.413(3) . ?
C2 C5 1.370(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.346(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.441(3) . ?
C6 C7 1.383(3) . ?
C7 C8 1.407(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C10 C11 1.410(3) . ?
C10 C15 1.424(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.555(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(3) . ?
C13 C14 1.377(3) . ?
C13 C20 1.529(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(3) . ?
C15 C24 1.548(3) . ?
C16 C17 1.531(4) . ?
C16 C18 1.532(4) . ?
C16 C19 1.530(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.512(4) . ?
C20 C22 1.524(4) . ?
C20 C23 1.535(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.537(4) . ?
C24 C26 1.524(4) . ?
C24 C27 1.528(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.380(4) . ?
C28 C33 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.362(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.360(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C34 C39 1.380(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.344(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.354(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 C45 1.384(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.347(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.361(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(5) . ?
C45 H45 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 C10 103.13(10) . . ?
C5 S1 C4 90.38(12) . . ?
C6 S2 C9 91.95(11) . . ?
C9 Si1 C28 107.98(11) . . ?
C9 Si1 C34 111.23(11) . . ?
C9 Si1 C40 110.56(11) . . ?
C28 Si1 C34 110.43(11) . . ?
C28 Si1 C40 108.96(12) . . ?
C34 Si1 C40 107.67(11) . . ?
C2 C1 P1 121.90(17) . . ?
C7 C1 P1 134.17(16) . . ?
C7 C1 C2 103.88(18) . . ?
C3 C2 C1 138.1(2) . . ?
C5 C2 C1 109.4(2) . . ?
C5 C2 C3 112.5(2) . . ?
C2 C3 H3 124.3 . . ?
C4 C3 C2 111.3(3) . . ?
C4 C3 H3 124.3 . . ?
S1 C4 H4 123.2 . . ?
C3 C4 S1 113.5(2) . . ?
C3 C4 H4 123.2 . . ?
C2 C5 S1 112.28(18) . . ?
C2 C5 C6 108.87(19) . . ?
C6 C5 S1 138.85(19) . . ?
C5 C6 S2 139.06(17) . . ?
C7 C6 S2 112.45(17) . . ?
C7 C6 C5 108.5(2) . . ?
C6 C7 C1 109.31(19) . . ?
C6 C7 C8 111.6(2) . . ?
C8 C7 C1 139.04(19) . . ?
C7 C8 H8 123.2 . . ?
C9 C8 C7 113.6(2) . . ?
C9 C8 H8 123.2 . . ?
S2 C9 Si1 121.97(12) . . ?
C8 C9 S2 110.38(17) . . ?
C8 C9 Si1 127.64(17) . . ?
C11 C10 P1 119.24(16) . . ?
C11 C10 C15 119.76(19) . . ?
C15 C10 P1 120.99(16) . . ?
C10 C11 C16 125.35(19) . . ?
C12 C11 C10 117.61(19) . . ?
C12 C11 C16 117.0(2) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 C11 123.7(2) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C20 122.4(2) . . ?
C14 C13 C12 116.9(2) . . ?
C14 C13 C20 120.6(2) . . ?
C13 C14 H14 118.2 . . ?
C13 C14 C15 123.6(2) . . ?
C15 C14 H14 118.2 . . ?
C10 C15 C24 124.1(2) . . ?
C14 C15 C10 117.9(2) . . ?
C14 C15 C24 117.9(2) . . ?
C17 C16 C11 110.58(19) . . ?
C17 C16 C18 104.9(2) . . ?
C18 C16 C11 112.6(2) . . ?
C19 C16 C11 111.11(19) . . ?
C19 C16 C17 107.3(2) . . ?
C19 C16 C18 110.1(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 C23 109.3(2) . . ?
C21 C20 C13 112.7(2) . . ?
C21 C20 C22 110.2(3) . . ?
C21 C20 C23 107.7(3) . . ?
C22 C20 C13 109.1(2) . . ?
C22 C20 C23 107.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C15 111.9(2) . . ?
C26 C24 C15 111.8(2) . . ?
C26 C24 C25 105.7(2) . . ?
C26 C24 C27 110.1(2) . . ?
C27 C24 C15 110.3(2) . . ?
C27 C24 C25 106.8(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Si1 121.3(2) . . ?
C33 C28 Si1 121.67(19) . . ?
C33 C28 C29 116.9(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 121.4(3) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 Si1 120.92(19) . . ?
C35 C34 C39 116.1(2) . . ?
C39 C34 Si1 123.0(2) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.1(3) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.1(3) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C41 C40 Si1 121.3(2) . . ?
C41 C40 C45 117.2(3) . . ?
C45 C40 Si1 121.4(2) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(3) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 C44 120.6(4) . . ?
C40 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?

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
P1 C1 C2 C3 5.3(4) . . . . ?
P1 C1 C2 C5 -176.42(17) . . . . ?
P1 C1 C7 C6 175.31(19) . . . . ?
P1 C1 C7 C8 -3.7(4) . . . . ?
P1 C10 C11 C12 -170.73(15) . . . . ?
P1 C10 C11 C16 9.9(3) . . . . ?
P1 C10 C15 C14 172.08(16) . . . . ?
P1 C10 C15 C24 -10.1(3) . . . . ?
S1 C5 C6 S2 -1.7(5) . . . . ?
S1 C5 C6 C7 177.7(2) . . . . ?
S2 C6 C7 C1 -178.50(15) . . . . ?
S2 C6 C7 C8 0.8(2) . . . . ?
Si1 C28 C29 C30 -175.9(3) . . . . ?
Si1 C28 C33 C32 175.5(2) . . . . ?
Si1 C34 C35 C36 177.7(3) . . . . ?
Si1 C34 C39 C38 -178.5(3) . . . . ?
Si1 C40 C41 C42 174.9(2) . . . . ?
Si1 C40 C45 C44 -176.7(2) . . . . ?
C1 P1 C10 C11 85.90(18) . . . . ?
C1 P1 C10 C15 -92.70(18) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?
C1 C2 C5 S1 -179.33(15) . . . . ?
C1 C2 C5 C6 -0.2(3) . . . . ?
C1 C7 C8 C9 178.2(3) . . . . ?
C2 C1 C7 C6 -1.9(2) . . . . ?
C2 C1 C7 C8 179.1(3) . . . . ?
C2 C3 C4 S1 0.6(3) . . . . ?
C2 C5 C6 S2 179.5(2) . . . . ?
C2 C5 C6 C7 -1.1(3) . . . . ?
C3 C2 C5 S1 -0.6(3) . . . . ?
C3 C2 C5 C6 178.6(2) . . . . ?
C4 S1 C5 C2 0.7(2) . . . . ?
C4 S1 C5 C6 -178.1(3) . . . . ?
C5 S1 C4 C3 -0.8(2) . . . . ?
C5 C2 C3 C4 0.0(3) . . . . ?
C5 C6 C7 C1 1.9(3) . . . . ?
C5 C6 C7 C8 -178.80(19) . . . . ?
C6 S2 C9 Si1 -178.97(15) . . . . ?
C6 S2 C9 C8 -0.03(19) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C1 C2 C3 -177.0(3) . . . . ?
C7 C1 C2 C5 1.2(2) . . . . ?
C7 C8 C9 S2 0.5(3) . . . . ?
C7 C8 C9 Si1 179.35(17) . . . . ?
C9 S2 C6 C5 179.0(3) . . . . ?
C9 S2 C6 C7 -0.44(18) . . . . ?
C9 Si1 C28 C29 -31.0(3) . . . . ?
C9 Si1 C28 C33 152.2(2) . . . . ?
C9 Si1 C34 C35 151.7(2) . . . . ?
C9 Si1 C34 C39 -29.5(3) . . . . ?
C9 Si1 C40 C41 125.0(2) . . . . ?
C9 Si1 C40 C45 -58.7(2) . . . . ?
C10 P1 C1 C2 -176.65(18) . . . . ?
C10 P1 C1 C7 6.5(3) . . . . ?
C10 C11 C12 C13 -3.6(3) . . . . ?
C10 C11 C16 C17 160.8(2) . . . . ?
C10 C11 C16 C18 43.8(3) . . . . ?
C10 C11 C16 C19 -80.2(3) . . . . ?
C10 C15 C24 C25 -172.3(2) . . . . ?
C10 C15 C24 C26 69.3(3) . . . . ?
C10 C15 C24 C27 -53.6(3) . . . . ?
C11 C10 C15 C14 -6.5(3) . . . . ?
C11 C10 C15 C24 171.36(19) . . . . ?
C11 C12 C13 C14 -2.0(3) . . . . ?
C11 C12 C13 C20 -178.7(2) . . . . ?
C12 C11 C16 C17 -18.5(3) . . . . ?
C12 C11 C16 C18 -135.5(2) . . . . ?
C12 C11 C16 C19 100.5(2) . . . . ?
C12 C13 C14 C15 3.6(3) . . . . ?
C12 C13 C20 C21 -6.8(4) . . . . ?
C12 C13 C20 C22 116.0(3) . . . . ?
C12 C13 C20 C23 -126.4(3) . . . . ?
C13 C14 C15 C10 0.7(3) . . . . ?
C13 C14 C15 C24 -177.3(2) . . . . ?
C14 C13 C20 C21 176.7(3) . . . . ?
C14 C13 C20 C22 -60.5(3) . . . . ?
C14 C13 C20 C23 57.0(3) . . . . ?
C14 C15 C24 C25 5.5(3) . . . . ?
C14 C15 C24 C26 -112.8(3) . . . . ?
C14 C15 C24 C27 124.3(3) . . . . ?
C15 C10 C11 C12 7.9(3) . . . . ?
C15 C10 C11 C16 -171.46(19) . . . . ?
C16 C11 C12 C13 175.8(2) . . . . ?
C20 C13 C14 C15 -179.7(2) . . . . ?
C28 Si1 C9 S2 126.90(14) . . . . ?
C28 Si1 C9 C8 -51.8(2) . . . . ?
C28 Si1 C34 C35 -88.5(2) . . . . ?
C28 Si1 C34 C39 90.3(2) . . . . ?
C28 Si1 C40 C41 6.5(2) . . . . ?
C28 Si1 C40 C45 -177.2(2) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C29 C28 C33 C32 -1.4(4) . . . . ?
C29 C30 C31 C32 -1.6(6) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C31 C32 C33 C28 0.3(4) . . . . ?
C33 C28 C29 C30 1.0(5) . . . . ?
C34 Si1 C9 S2 -111.78(15) . . . . ?
C34 Si1 C9 C8 69.5(2) . . . . ?
C34 Si1 C28 C29 -152.8(2) . . . . ?
C34 Si1 C28 C33 30.4(2) . . . . ?
C34 Si1 C40 C41 -113.3(2) . . . . ?
C34 Si1 C40 C45 63.0(2) . . . . ?
C34 C35 C36 C37 0.4(5) . . . . ?
C35 C34 C39 C38 0.3(5) . . . . ?
C35 C36 C37 C38 1.3(6) . . . . ?
C36 C37 C38 C39 -2.1(6) . . . . ?
C37 C38 C39 C34 1.3(6) . . . . ?
C39 C34 C35 C36 -1.2(5) . . . . ?
C40 Si1 C9 S2 7.79(19) . . . . ?
C40 Si1 C9 C8 -171.0(2) . . . . ?
C40 Si1 C28 C29 89.1(3) . . . . ?
C40 Si1 C28 C33 -87.7(2) . . . . ?
C40 Si1 C34 C35 30.4(3) . . . . ?
C40 Si1 C34 C39 -150.8(2) . . . . ?
C40 C41 C42 C43 2.1(5) . . . . ?
C41 C40 C45 C44 -0.3(4) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C42 C43 C44 C45 -1.1(6) . . . . ?
C43 C44 C45 C40 1.6(5) . . . . ?
C45 C40 C41 C42 -1.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ao2020_18_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2003578'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H31 Br2 P S2'
_chemical_formula_sum            'C27 H31 Br2 P S2'
_chemical_formula_weight         610.43
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.6532(4)
_cell_length_b                   14.2579(6)
_cell_length_c                   20.2742(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.7480(10)
_cell_angle_gamma                90
_cell_volume                     2741.47(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.623
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.592
_exptl_absorpt_coefficient_mu    3.181
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1478 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.9165.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.0570
0.00 -1.00 -1.00 0.0820
1.00 1.00 1.00 0.0310
-1.00 0.00 -1.00 0.0330
0.00 0.00 -1.00 0.0770
0.00 0.00 1.00 0.0790
-1.00 -1.00 0.00 0.0590
1.00 1.00 0.00 0.0100
1.00 0.00 0.00 0.0320
-1.00 1.00 1.00 0.0500
0.00 -1.00 0.00 0.0580
0.00 1.00 0.00 0.0200

_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            125364
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.334
_diffrn_reflns_theta_min         1.756
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5711
_reflns_number_total             7503
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     542
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+2.8381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br1A-C4A \\sim Br1B-C4B
 with sigma of 0.02
 C11A-C17A \\sim C11B-C19B
 with sigma of 0.04
 C18A-C17A \\sim C18B-C19B
 with sigma of 0.04
 C16A-C17A \\sim C16B-C19B
 with sigma of 0.02
 S1A-C4A \\sim S1B-C4B
 with sigma of 0.02
 C19A-C17A \\sim C17B-C19B
 with sigma of 0.04
 S1A-C5A \\sim S1B-C5B
 with sigma of 0.02
 C19A-C18A \\sim C17B-C18B
 with sigma of 0.04
 P1-C10A \\sim P0-C10B
 with sigma of 0.02
 P1-C1A \\sim P0-C1B
 with sigma of 0.02
 C15A-C11A \\sim C15B-C11B
 with sigma of 0.04
 S2A-C7A \\sim S2B-C7B
 with sigma of 0.02
 S2A-C6A \\sim S2B-C6B
 with sigma of 0.02
 C22A-C23A \\sim C23B-C22B
 with sigma of 0.04
 C15A-C13A \\sim C15B-C13B
 with sigma of 0.04
 C13A-C22A \\sim C13B-C23B
 with sigma of 0.04
 C10A-C15A \\sim C10B-C15B
 with sigma of 0.02
 C11A-C19A \\sim C11B-C17B
 with sigma of 0.04
 C10A-C11A \\sim C10B-C11B
 with sigma of 0.02
 C1A-C6A \\sim C1B-C6B
 with sigma of 0.04
 C7A-C6A \\sim C7B-C6B
 with sigma of 0.04
 C14A-C15A \\sim C14B-C15B
 with sigma of 0.02
 C14A-C13A \\sim C14B-C13B
 with sigma of 0.02
 C3A-C4A \\sim C3B-C4B
 with sigma of 0.02
 C3A-C2A \\sim C3B-C2B
 with sigma of 0.02
 C12A-C20A \\sim C12B-C20B
 with sigma of 0.04
 C15A-C27A \\sim C15B-C27B
 with sigma of 0.04
 C15A-C25A \\sim C15B-C25B
 with sigma of 0.04
 C13A-C11A \\sim C13B-C11B
 with sigma of 0.04
 C13A-C21A \\sim C13B-C21B
 with sigma of 0.04
 C2A-C9A \\sim C2B-C9B
 with sigma of 0.04
 C2A-C6A \\sim C2B-C6B
 with sigma of 0.04
 C8A-C9A \\sim C8B-C9B
 with sigma of 0.02
 C8A-C7A \\sim C8B-C7B
 with sigma of 0.02
 C9A-C7A \\sim C9B-C7B
 with sigma of 0.04
 C5A-C2A \\sim C5B-C2B
 with sigma of 0.02
 C5A-C6A \\sim C5B-C6B
 with sigma of 0.02
 C26A-C25A \\sim C26B-C25B
 with sigma of 0.04
 C12A-C13A \\sim C12B-C13B
 with sigma of 0.02
 C12A-C11A \\sim C12B-C11B
 with sigma of 0.02
 C27A-C25A \\sim C27B-C25B
 with sigma of 0.04
 C15A-C24A \\sim C15B-C24B
 with sigma of 0.02
 C21A-C22A \\sim C21B-C23B
 with sigma of 0.04
 C21A-C23A \\sim C21B-C22B
 with sigma of 0.04
 C13A-C20A \\sim C13B-C20B
 with sigma of 0.02
 C2A-C1A \\sim C2B-C1B
 with sigma of 0.02
 C12A-C16A \\sim C12B-C16B
 with sigma of 0.04
 C11A-C16A \\sim C11B-C16B
 with sigma of 0.02
 C15A-C26A \\sim C15B-C26B
 with sigma of 0.04
 C13A-C23A \\sim C13B-C22B
 with sigma of 0.04
 C9A-C1A \\sim C9B-C1B
 with sigma of 0.02
 C9A-C6A \\sim C9B-C6B
 with sigma of 0.02
 C11A-C18A \\sim C11B-C18B
 with sigma of 0.04
 C7A-Br2A \\sim C7B-Br2B
 with sigma of 0.02
 Br1A-S1A \\sim Br1B-S1B
 with sigma of 0.04
 Br1A-C3A \\sim Br1B-C3B
 with sigma of 0.04
 C24A-C26A \\sim C24B-C26B
 with sigma of 0.02
 C24A-C27A \\sim C24B-C27B
 with sigma of 0.02
 C24A-C25A \\sim C24B-C25B
 with sigma of 0.02
 S1A-C3A \\sim S1B-C3B
 with sigma of 0.04
 S1A-C2A \\sim S1B-C2B
 with sigma of 0.04
 S1A-C6A \\sim S1B-C6B
 with sigma of 0.04
 P1-C15A \\sim P0-C15B
 with sigma of 0.04
 P1-C2A \\sim P0-C2B
 with sigma of 0.04
 P1-C11A \\sim P0-C11B
 with sigma of 0.04
 P1-C9A \\sim P0-C9B
 with sigma of 0.04
 C16A-C19A \\sim C16B-C17B
 with sigma of 0.02
 C16A-C18A \\sim C16B-C18B
 with sigma of 0.02
 C26A-C27A \\sim C26B-C27B
 with sigma of 0.04
 S2A-C8A \\sim S2B-C8B
 with sigma of 0.04
 S2A-C5A \\sim S2B-C5B
 with sigma of 0.04
 S2A-C9A \\sim S2B-C9B
 with sigma of 0.04
 S2A-Br2A \\sim S2B-Br2B
 with sigma of 0.04
 C10A-C14A \\sim C10B-C14B
 with sigma of 0.04
 C20A-C21A \\sim C20B-C21B
 with sigma of 0.02
 C10A-C12A \\sim C10B-C12B
 with sigma of 0.04
 C10A-C1A \\sim C10B-C1B
 with sigma of 0.04
 C20A-C22A \\sim C20B-C23B
 with sigma of 0.02
 C10A-C24A \\sim C10B-C24B
 with sigma of 0.04
 C10A-C16A \\sim C10B-C16B
 with sigma of 0.04
 C20A-C23A \\sim C20B-C22B
 with sigma of 0.02
 C14A-C12A \\sim C14B-C12B
 with sigma of 0.04
 C14A-C24A \\sim C14B-C24B
 with sigma of 0.04
 C14A-C20A \\sim C14B-C20B
 with sigma of 0.04
 C3A-C5A \\sim C3B-C5B
 with sigma of 0.04
 C3A-C1A \\sim C3B-C1B
 with sigma of 0.04
 C8A-C1A \\sim C8B-C1B
 with sigma of 0.04
 C8A-C6A \\sim C8B-C6B
 with sigma of 0.04
 C8A-Br2A \\sim C8B-Br2B
 with sigma of 0.04
 C4A-C5A \\sim C4B-C5B
 with sigma of 0.04
 C4A-C2A \\sim C4B-C2B
 with sigma of 0.04
 C5A-C9A \\sim C5B-C9B
 with sigma of 0.04
 C5A-C1A \\sim C5B-C1B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C3B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C7B)
\\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(S2B) \\sim Ueq,
Uanis(Br2B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(P0)
\\sim Ueq, Uanis(S1B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C4B) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(Br1B) \\sim Ueq,
Uanis(C24B) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C26B) \\sim Ueq, Uanis(C27B) \\sim Ueq,
Uanis(C25B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C17B) \\sim Ueq,
Uanis(C18B) \\sim Ueq, Uanis(C19B) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(C21B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C22B) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C10B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C7B)
\\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(S2B) \\sim Ueq,
Uanis(Br2B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(P0)
\\sim Ueq, Uanis(S1B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(Br1B) \\sim Ueq,
Uanis(C24B) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C26B) \\sim Ueq, Uanis(C27B) \\sim Ueq,
Uanis(C25B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C17B) \\sim Ueq,
Uanis(C18B) \\sim Ueq, Uanis(C19B) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(C21B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C22B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C7B, C8B, C9B, C6B, C1B, S2B, Br2B, C5B, C2B, P0, S1B, C3B, C10B, C4B, C15B,
 C11B, Br1B, C24B, C14B, C16B, C12B, C26B, C27B, C25B, C13B, C17B, C18B, C19B,
 C20B, C21B, C23B, C22B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C8B)=Sof(H8B)=Sof(Br1B)=Sof(C4B)=Sof(S1B)=Sof(C3B)=Sof(H3B)=Sof(C5B)=
 Sof(C2B)=Sof(C6B)=Sof(C1B)=Sof(C9B)=Sof(S2B)=Sof(P0)=Sof(C7B)=Sof(C10B)=
 Sof(Br2B)=Sof(C15B)=Sof(C11B)=Sof(C24B)=Sof(C14B)=Sof(H14B)=Sof(C16B)=
 Sof(C12B)=Sof(H12B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C13B)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20B)=
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(Br1A)=Sof(S1A)=Sof(P1)=Sof(S2A)=Sof(C10A)=Sof(C14A)=Sof(H14A)=Sof(C3A)=
 Sof(H3A)=Sof(C8A)=Sof(H8A)=Sof(C4A)=Sof(C5A)=Sof(C12A)=Sof(H12A)=Sof(C15A)=
 Sof(C13A)=Sof(C2A)=Sof(C11A)=Sof(C9A)=Sof(C1A)=Sof(C7A)=Sof(C6A)=Sof(C24A)=
 Sof(C16A)=Sof(C20A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(Br2A)=FVAR(1)
6.a Me refined as rotating group:
 C19B(H19D,H19E,H19F)
6.b Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C3A(H3A), C8A(H8A), C12A(H12A), C8B(H8B), C3B(H3B), C14B(H14B),
 C12B(H12B)
6.c Idealised Me refined as rotating group:
 C26A(H26A,H26B,H26C), C19A(H19A,H19B,H19C), C27A(H27A,H27B,H27C), C25A(H25A,
 H25B,H25C), C18A(H18A,H18B,H18C), C17A(H17A,H17B,H17C), C21A(H21A,H21B,H21C),
 C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C26B(H26D,H26E,H26F), C27B(H27D,
 H27E,H27F), C25B(H25D,H25E,H25F), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F),
 C21B(H21D,H21E,H21F), C23B(H23D,H23E,H23F), C22B(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1A Br 0.19189(16) 0.50485(14) 0.30550(9) 0.0284(3) Uani 0.9244(9) 1 d D . P A
1
S1A S 0.44652(6) 0.45856(5) 0.41981(3) 0.02475(13) Uani 0.9244(9) 1 d D . P A 1
P1 P 0.84264(6) 0.45385(5) 0.25894(3) 0.02334(13) Uani 0.9244(9) 1 d D . P A 1
S2A S 0.83248(7) 0.38376(5) 0.51741(3) 0.03002(14) Uani 0.9244(9) 1 d D . P A 1
C10A C 0.6925(2) 0.4783(2) 0.19071(11) 0.0192(5) Uani 0.9244(9) 1 d D . P A 1
C14A C 0.5225(3) 0.5883(2) 0.13366(18) 0.0254(6) Uani 0.9244(9) 1 d D . P A 1
H14A H 0.495349 0.651156 0.122421 0.031 Uiso 0.9244(9) 1 calc R U P A 1
C3A C 0.4860(2) 0.48480(18) 0.29757(12) 0.0210(6) Uani 0.9244(9) 1 d D . P A 1
H3A H 0.469845 0.498448 0.250901 0.025 Uiso 0.9244(9) 1 calc R U P A 1
C8A C 0.9808(2) 0.38942(17) 0.42279(12) 0.0255(5) Uani 0.9244(9) 1 d D . P A 1
H8A H 1.056972 0.384818 0.399316 0.031 Uiso 0.9244(9) 1 calc R U P A 1
C4A C 0.3854(2) 0.4853(2) 0.33591(12) 0.0221(6) Uani 0.9244(9) 1 d D . P A 1
C5A C 0.6135(2) 0.44498(16) 0.40368(11) 0.0218(5) Uani 0.9244(9) 1 d D . P A 1
C12A C 0.4750(3) 0.4257(2) 0.12262(15) 0.0258(6) Uani 0.9244(9) 1 d D . P A 1
H12A H 0.414781 0.376106 0.103594 0.031 Uiso 0.9244(9) 1 calc R U P A 1
C15A C 0.6558(3) 0.5719(2) 0.17227(12) 0.0221(5) Uani 0.9244(9) 1 d D . P A 1
C13A C 0.4280(3) 0.5171(2) 0.11093(19) 0.0247(7) Uani 0.9244(9) 1 d D . P A 1
C2A C 0.6195(2) 0.46107(17) 0.33677(11) 0.0206(4) Uani 0.9244(9) 1 d D . P A 1
C11A C 0.6068(3) 0.40254(18) 0.16102(12) 0.0222(5) Uani 0.9244(9) 1 d D . P A 1
C9A C 0.8431(2) 0.41919(17) 0.39388(11) 0.0226(5) Uani 0.9244(9) 1 d D . P A 1
C1A C 0.7650(2) 0.44668(17) 0.32678(11) 0.0218(5) Uani 0.9244(9) 1 d D . P A 1
C7A C 0.9891(3) 0.3684(3) 0.48861(14) 0.0296(6) Uani 0.9244(9) 1 d D . P A 1
C6A C 0.7521(2) 0.41874(17) 0.43880(11) 0.0240(5) Uani 0.9244(9) 1 d D . P A 1
C24A C 0.7567(3) 0.65647(18) 0.19022(12) 0.0274(5) Uani 0.9244(9) 1 d D . P A 1
C16A C 0.6513(3) 0.2985(2) 0.16692(14) 0.0286(6) Uani 0.9244(9) 1 d D . P A 1
C20A C 0.2796(3) 0.5356(2) 0.07039(13) 0.0341(6) Uani 0.9244(9) 1 d D . P A 1
C26A C 0.6982(3) 0.7449(2) 0.15151(16) 0.0402(7) Uani 0.9244(9) 1 d D . P A 1
H26A H 0.612601 0.765268 0.166839 0.060 Uiso 0.9244(9) 1 calc R U P A 1
H26B H 0.675780 0.730828 0.103380 0.060 Uiso 0.9244(9) 1 calc R U P A 1
H26C H 0.768982 0.794888 0.159617 0.060 Uiso 0.9244(9) 1 calc R U P A 1
C19A C 0.8036(3) 0.2864(2) 0.15557(16) 0.0409(7) Uani 0.9244(9) 1 d D . P A 1
H19A H 0.826723 0.219524 0.155439 0.061 Uiso 0.9244(9) 1 calc R U P A 1
H19B H 0.868638 0.317898 0.191719 0.061 Uiso 0.9244(9) 1 calc R U P A 1
H19C H 0.812476 0.314235 0.112342 0.061 Uiso 0.9244(9) 1 calc R U P A 1
C27A C 0.7800(3) 0.6808(2) 0.26558(14) 0.0404(7) Uani 0.9244(9) 1 d D . P A 1
H27A H 0.829591 0.740933 0.273386 0.061 Uiso 0.9244(9) 1 calc R U P A 1
H27B H 0.836602 0.631579 0.291491 0.061 Uiso 0.9244(9) 1 calc R U P A 1
H27C H 0.688591 0.685443 0.279774 0.061 Uiso 0.9244(9) 1 calc R U P A 1
C25A C 0.8989(3) 0.6360(2) 0.16938(15) 0.0380(6) Uani 0.9244(9) 1 d D . P A 1
H25A H 0.883410 0.622447 0.121179 0.057 Uiso 0.9244(9) 1 calc R U P A 1
H25B H 0.943312 0.581745 0.194514 0.057 Uiso 0.9244(9) 1 calc R U P A 1
H25C H 0.960642 0.690786 0.179182 0.057 Uiso 0.9244(9) 1 calc R U P A 1
C18A C 0.5590(3) 0.2388(2) 0.11191(15) 0.0412(7) Uani 0.9244(9) 1 d D . P A 1
H18A H 0.554777 0.268943 0.068127 0.062 Uiso 0.9244(9) 1 calc R U P A 1
H18B H 0.463637 0.233603 0.121641 0.062 Uiso 0.9244(9) 1 calc R U P A 1
H18C H 0.600218 0.176107 0.111103 0.062 Uiso 0.9244(9) 1 calc R U P A 1
C17A C 0.6353(4) 0.2551(2) 0.23451(14) 0.0422(7) Uani 0.9244(9) 1 d D . P A 1
H17A H 0.650923 0.187258 0.233295 0.063 Uiso 0.9244(9) 1 calc R U P A 1
H17B H 0.539981 0.267282 0.242687 0.063 Uiso 0.9244(9) 1 calc R U P A 1
H17C H 0.704606 0.283075 0.270611 0.063 Uiso 0.9244(9) 1 calc R U P A 1
C21A C 0.2733(4) 0.4991(4) -0.00164(15) 0.0658(12) Uani 0.9244(9) 1 d D . P A 1
H21A H 0.293265 0.431661 -0.000347 0.099 Uiso 0.9244(9) 1 calc R U P A 1
H21B H 0.343562 0.532041 -0.022219 0.099 Uiso 0.9244(9) 1 calc R U P A 1
H21C H 0.179037 0.510359 -0.028165 0.099 Uiso 0.9244(9) 1 calc R U P A 1
C22A C 0.1712(4) 0.4789(3) 0.1010(2) 0.0604(11) Uani 0.9244(9) 1 d D . P A 1
H22A H 0.075948 0.493109 0.076661 0.091 Uiso 0.9244(9) 1 calc R U P A 1
H22B H 0.178734 0.495882 0.148358 0.091 Uiso 0.9244(9) 1 calc R U P A 1
H22C H 0.189998 0.411764 0.097363 0.091 Uiso 0.9244(9) 1 calc R U P A 1
C23A C 0.2395(4) 0.6370(3) 0.0687(2) 0.0778(14) Uani 0.9244(9) 1 d D . P A 1
H23A H 0.307320 0.673494 0.048818 0.117 Uiso 0.9244(9) 1 calc R U P A 1
H23B H 0.239846 0.659054 0.114460 0.117 Uiso 0.9244(9) 1 calc R U P A 1
H23C H 0.144915 0.644767 0.041551 0.117 Uiso 0.9244(9) 1 calc R U P A 1
Br2A Br 1.14950(3) 0.32661(2) 0.54809(2) 0.04663(10) Uani 0.9244(9) 1 d D . P A
1
C8B C 0.991(2) 0.610(3) 0.4241(10) 0.042(6) Uani 0.0756(9) 1 d D U P A 2
H8B H 1.066763 0.613360 0.400540 0.051 Uiso 0.0756(9) 1 calc R U P A 2
Br1B Br 0.201(2) 0.4969(18) 0.3076(13) 0.029(3) Uani 0.0756(9) 1 d D U P A 2
C4B C 0.392(2) 0.525(2) 0.3337(9) 0.021(6) Uani 0.0756(9) 1 d D U P A 2
S1B S 0.4539(9) 0.5527(6) 0.4182(4) 0.036(2) Uani 0.0756(9) 1 d D U P A 2
C3B C 0.492(2) 0.522(2) 0.2956(11) 0.025(6) Uani 0.0756(9) 1 d D U P A 2
H3B H 0.478282 0.504333 0.249643 0.030 Uiso 0.0756(9) 1 calc R U P A 2
C5B C 0.6209(16) 0.563(2) 0.4030(9) 0.035(5) Uani 0.0756(9) 1 d D U P A 2
C2B C 0.6234(18) 0.550(2) 0.3363(9) 0.028(5) Uani 0.0756(9) 1 d D U P A 2
C6B C 0.7590(18) 0.591(2) 0.4388(9) 0.038(5) Uani 0.0756(9) 1 d D U P A 2
C1B C 0.7691(19) 0.562(2) 0.3271(8) 0.030(5) Uani 0.0756(9) 1 d D U P A 2
C9B C 0.850(2) 0.589(2) 0.3938(9) 0.037(5) Uani 0.0756(9) 1 d D U P A 2
S2B S 0.8434(10) 0.6225(8) 0.5179(5) 0.049(3) Uani 0.0756(9) 1 d D U P A 2
P0 P 0.8451(9) 0.5518(7) 0.2596(4) 0.037(2) Uani 0.0756(9) 1 d D U P A 2
C7B C 1.003(2) 0.626(5) 0.4917(13) 0.042(9) Uani 0.0756(9) 1 d D U P A 2
C10B C 0.695(2) 0.5289(15) 0.1898(10) 0.016(5) Uani 0.0756(9) 1 d D U P A 2
Br2B Br 1.1640(5) 0.6676(4) 0.5508(3) 0.0681(16) Uani 0.0756(9) 1 d D U P A 2
C15B C 0.616(3) 0.6050(14) 0.1599(15) 0.029(6) Uani 0.0756(9) 1 d D U P A 2
C11B C 0.653(2) 0.4359(14) 0.1747(14) 0.019(5) Uani 0.0756(9) 1 d D U P A 2
C24B C 0.658(3) 0.7101(15) 0.1691(13) 0.047(6) Uani 0.0756(9) 1 d D U P A 2
C14B C 0.484(3) 0.5845(19) 0.123(3) 0.026(7) Uani 0.0756(9) 1 d D U P A 2
H14B H 0.425267 0.635580 0.105973 0.031 Uiso 0.0756(9) 1 calc R U P A 2
C16B C 0.751(2) 0.3496(15) 0.1889(12) 0.037(5) Uani 0.0756(9) 1 d D U P A 2
C12B C 0.522(3) 0.4220(18) 0.1330(19) 0.019(6) Uani 0.0756(9) 1 d D U P A 2
H12B H 0.492398 0.359726 0.120875 0.022 Uiso 0.0756(9) 1 calc R U P A 2
C26B C 0.573(4) 0.770(2) 0.1129(18) 0.063(9) Uani 0.0756(9) 1 d D U P A 2
H26D H 0.579030 0.743182 0.069142 0.095 Uiso 0.0756(9) 1 calc R U P A 2
H26E H 0.611031 0.834268 0.115610 0.095 Uiso 0.0756(9) 1 calc R U P A 2
H26F H 0.473791 0.772336 0.117994 0.095 Uiso 0.0756(9) 1 calc R U P A 2
C27B C 0.630(4) 0.750(3) 0.2361(15) 0.061(9) Uani 0.0756(9) 1 d D U P A 2
H27D H 0.593119 0.814373 0.228798 0.092 Uiso 0.0756(9) 1 calc R U P A 2
H27E H 0.718629 0.751694 0.268937 0.092 Uiso 0.0756(9) 1 calc R U P A 2
H27F H 0.561410 0.711028 0.252974 0.092 Uiso 0.0756(9) 1 calc R U P A 2
C25B C 0.813(3) 0.724(3) 0.164(2) 0.064(9) Uani 0.0756(9) 1 d D U P A 2
H25D H 0.869308 0.673111 0.187430 0.096 Uiso 0.0756(9) 1 calc R U P A 2
H25E H 0.845867 0.784264 0.185131 0.096 Uiso 0.0756(9) 1 calc R U P A 2
H25F H 0.821865 0.725091 0.116871 0.096 Uiso 0.0756(9) 1 calc R U P A 2
C13B C 0.433(3) 0.4949(19) 0.109(3) 0.027(7) Uani 0.0756(9) 1 d D U P A 2
C17B C 0.893(3) 0.366(2) 0.1674(18) 0.044(7) Uani 0.0756(9) 1 d D U P A 2
H17D H 0.878543 0.402066 0.125697 0.066 Uiso 0.0756(9) 1 calc R U P A 2
H17E H 0.935487 0.304988 0.160084 0.066 Uiso 0.0756(9) 1 calc R U P A 2
H17F H 0.955980 0.400112 0.202692 0.066 Uiso 0.0756(9) 1 calc R U P A 2
C18B C 0.672(4) 0.2668(19) 0.1504(16) 0.037(7) Uani 0.0756(9) 1 d D U P A 2
H18D H 0.590041 0.250952 0.170056 0.055 Uiso 0.0756(9) 1 calc R U P A 2
H18E H 0.735433 0.212447 0.153439 0.055 Uiso 0.0756(9) 1 calc R U P A 2
H18F H 0.641534 0.284167 0.103180 0.055 Uiso 0.0756(9) 1 calc R U P A 2
C19B C 0.782(4) 0.323(3) 0.2641(12) 0.052(8) Uani 0.0756(9) 1 d D U P A 2
H19D H 0.786072 0.379969 0.291441 0.077 Uiso 0.0756(9) 1 calc R U P A 2
H19E H 0.871706 0.289613 0.274789 0.077 Uiso 0.0756(9) 1 calc R U P A 2
H19F H 0.705930 0.282316 0.273883 0.077 Uiso 0.0756(9) 1 calc R U P A 2
C20B C 0.284(2) 0.4926(18) 0.0633(13) 0.044(7) Uani 0.0756(9) 1 d D U P A 2
C21B C 0.245(4) 0.3904(19) 0.0484(19) 0.058(9) Uani 0.0756(9) 1 d D U P A 2
H21D H 0.306349 0.363371 0.020109 0.088 Uiso 0.0756(9) 1 calc R U P A 2
H21E H 0.146345 0.386742 0.024835 0.088 Uiso 0.0756(9) 1 calc R U P A 2
H21F H 0.255286 0.355336 0.090596 0.088 Uiso 0.0756(9) 1 calc R U P A 2
C23B C 0.181(4) 0.531(3) 0.1072(18) 0.042(8) Uani 0.0756(9) 1 d D U P A 2
H23D H 0.223670 0.523626 0.154807 0.062 Uiso 0.0756(9) 1 calc R U P A 2
H23E H 0.092564 0.496159 0.097380 0.062 Uiso 0.0756(9) 1 calc R U P A 2
H23F H 0.163225 0.597685 0.097300 0.062 Uiso 0.0756(9) 1 calc R U P A 2
C22B C 0.284(3) 0.560(2) 0.0053(14) 0.034(6) Uani 0.0756(9) 1 d D U P A 2
H22D H 0.318318 0.621035 0.022690 0.051 Uiso 0.0756(9) 1 calc R U P A 2
H22E H 0.187613 0.565737 -0.020223 0.051 Uiso 0.0756(9) 1 calc R U P A 2
H22F H 0.345391 0.535070 -0.024053 0.051 Uiso 0.0756(9) 1 calc R U P A 2


_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
Br1A C4A 1.875(3) . ?
S1A C4A 1.736(2) . ?
S1A C5A 1.714(2) . ?
P1 C10A 1.841(2) . ?
P1 C1A 1.687(2) . ?
S2A C7A 1.733(3) . ?
S2A C6A 1.712(2) . ?
C10A C15A 1.413(4) . ?
C10A C11A 1.425(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.395(4) . ?
C14A C13A 1.385(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.353(3) . ?
C3A C2A 1.422(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.414(3) . ?
C8A C7A 1.355(4) . ?
C5A C2A 1.388(3) . ?
C5A C6A 1.443(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.386(4) . ?
C12A C11A 1.401(3) . ?
C15A C24A 1.550(3) . ?
C13A C20A 1.535(3) . ?
C2A C1A 1.471(3) . ?
C11A C16A 1.543(4) . ?
C9A C1A 1.480(3) . ?
C9A C6A 1.378(3) . ?
C7A Br2A 1.873(3) . ?
C24A C26A 1.535(4) . ?
C24A C27A 1.542(4) . ?
C24A C25A 1.537(4) . ?
C16A C19A 1.539(4) . ?
C16A C18A 1.546(4) . ?
C16A C17A 1.538(4) . ?
C20A C21A 1.541(4) . ?
C20A C22A 1.541(5) . ?
C20A C23A 1.495(5) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C8B H8B 0.9500 . ?
C8B C9B 1.417(17) . ?
C8B C7B 1.372(18) . ?
Br1B C4B 1.863(16) . ?
C4B S1B 1.751(16) . ?
C4B C3B 1.345(17) . ?
S1B C5B 1.703(15) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.434(17) . ?
C5B C2B 1.370(17) . ?
C5B C6B 1.451(16) . ?
C2B C1B 1.463(16) . ?
C6B C9B 1.376(17) . ?
C6B S2B 1.717(15) . ?
C1B C9B 1.479(16) . ?
C1B P0 1.676(14) . ?
S2B C7B 1.722(19) . ?
P0 C10B 1.856(15) . ?
C7B Br2B 1.871(16) . ?
C10B C15B 1.398(17) . ?
C10B C11B 1.401(17) . ?
C15B C24B 1.554(17) . ?
C15B C14B 1.379(17) . ?
C11B C16B 1.545(17) . ?
C11B C12B 1.405(17) . ?
C24B C26B 1.539(19) . ?
C24B C27B 1.543(19) . ?
C24B C25B 1.529(19) . ?
C14B H14B 0.9500 . ?
C14B C13B 1.382(18) . ?
C16B C17B 1.529(18) . ?
C16B C18B 1.536(18) . ?
C16B C19B 1.547(18) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.377(17) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C13B C20B 1.553(17) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.524(18) . ?
C20B C23B 1.554(19) . ?
C20B C22B 1.512(19) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?

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
C5A S1A C4A 89.87(11) . . ?
C1A P1 C10A 102.54(11) . . ?
C6A S2A C7A 89.75(13) . . ?
C15A C10A P1 120.1(2) . . ?
C15A C10A C11A 120.5(2) . . ?
C11A C10A P1 119.18(19) . . ?
C15A C14A H14A 118.5 . . ?
C13A C14A H14A 118.5 . . ?
C13A C14A C15A 123.1(3) . . ?
C4A C3A H3A 124.7 . . ?
C4A C3A C2A 110.7(2) . . ?
C2A C3A H3A 124.7 . . ?
C9A C8A H8A 124.7 . . ?
C7A C8A H8A 124.7 . . ?
C7A C8A C9A 110.7(2) . . ?
S1A C4A Br1A 119.39(15) . . ?
C3A C4A Br1A 126.2(2) . . ?
C3A C4A S1A 114.37(18) . . ?
C2A C5A S1A 112.31(17) . . ?
C2A C5A C6A 108.8(2) . . ?
C6A C5A S1A 138.89(18) . . ?
C13A C12A H12A 118.3 . . ?
C13A C12A C11A 123.4(3) . . ?
C11A C12A H12A 118.3 . . ?
C10A C15A C24A 123.8(2) . . ?
C14A C15A C10A 117.7(2) . . ?
C14A C15A C24A 118.4(3) . . ?
C14A C13A C12A 117.2(2) . . ?
C14A C13A C20A 122.9(3) . . ?
C12A C13A C20A 119.8(3) . . ?
C3A C2A C1A 138.2(2) . . ?
C5A C2A C3A 112.8(2) . . ?
C5A C2A C1A 109.04(19) . . ?
C10A C11A C16A 124.4(2) . . ?
C12A C11A C10A 116.9(2) . . ?
C12A C11A C16A 118.7(2) . . ?
C8A C9A C1A 137.6(2) . . ?
C6A C9A C8A 113.0(2) . . ?
C6A C9A C1A 109.3(2) . . ?
C2A C1A P1 133.19(16) . . ?
C2A C1A C9A 104.25(18) . . ?
C9A C1A P1 122.54(17) . . ?
S2A C7A Br2A 119.44(17) . . ?
C8A C7A S2A 114.1(2) . . ?
C8A C7A Br2A 126.5(2) . . ?
C5A C6A S2A 138.83(19) . . ?
C9A C6A S2A 112.49(17) . . ?
C9A C6A C5A 108.62(19) . . ?
C26A C24A C15A 111.3(2) . . ?
C26A C24A C27A 107.1(2) . . ?
C26A C24A C25A 106.1(2) . . ?
C27A C24A C15A 112.1(2) . . ?
C25A C24A C15A 110.0(2) . . ?
C25A C24A C27A 110.0(2) . . ?
C11A C16A C18A 111.0(2) . . ?
C19A C16A C11A 110.9(2) . . ?
C19A C16A C18A 105.6(2) . . ?
C17A C16A C11A 112.5(2) . . ?
C17A C16A C19A 110.2(2) . . ?
C17A C16A C18A 106.3(2) . . ?
C13A C20A C21A 108.5(3) . . ?
C13A C20A C22A 109.3(3) . . ?
C21A C20A C22A 107.1(3) . . ?
C23A C20A C13A 113.0(3) . . ?
C23A C20A C21A 109.9(3) . . ?
C23A C20A C22A 108.9(3) . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C9B C8B H8B 124.3 . . ?
C7B C8B H8B 124.3 . . ?
C7B C8B C9B 111.5(16) . . ?
S1B C4B Br1B 117.7(13) . . ?
C3B C4B Br1B 127.4(15) . . ?
C3B C4B S1B 114.8(13) . . ?
C5B S1B C4B 90.2(9) . . ?
C4B C3B H3B 125.9 . . ?
C4B C3B C2B 108.2(16) . . ?
C2B C3B H3B 125.9 . . ?
C2B C5B S1B 111.0(11) . . ?
C2B C5B C6B 110.3(13) . . ?
C6B C5B S1B 138.2(14) . . ?
C3B C2B C1B 136.7(16) . . ?
C5B C2B C3B 115.4(14) . . ?
C5B C2B C1B 107.7(13) . . ?
C5B C6B S2B 140.5(14) . . ?
C9B C6B C5B 107.5(13) . . ?
C9B C6B S2B 112.0(11) . . ?
C2B C1B C9B 105.6(12) . . ?
C2B C1B P0 132.1(13) . . ?
C9B C1B P0 122.3(13) . . ?
C8B C9B C1B 138.5(16) . . ?
C6B C9B C8B 112.7(14) . . ?
C6B C9B C1B 108.7(13) . . ?
C6B S2B C7B 91.0(9) . . ?
C1B P0 C10B 103.9(10) . . ?
C8B C7B S2B 112.7(14) . . ?
C8B C7B Br2B 126.8(16) . . ?
S2B C7B Br2B 119.8(12) . . ?
C15B C10B P0 118.6(15) . . ?
C15B C10B C11B 121.9(15) . . ?
C11B C10B P0 118.9(15) . . ?
C10B C15B C24B 126.0(17) . . ?
C14B C15B C10B 116.3(17) . . ?
C14B C15B C24B 117.5(18) . . ?
C10B C11B C16B 124.9(17) . . ?
C10B C11B C12B 117.1(16) . . ?
C12B C11B C16B 116.9(17) . . ?
C26B C24B C15B 111.0(19) . . ?
C26B C24B C27B 107(2) . . ?
C27B C24B C15B 112(2) . . ?
C25B C24B C15B 111(2) . . ?
C25B C24B C26B 106(2) . . ?
C25B C24B C27B 110(2) . . ?
C15B C14B H14B 117.7 . . ?
C15B C14B C13B 125(2) . . ?
C13B C14B H14B 117.7 . . ?
C11B C16B C19B 112.1(19) . . ?
C17B C16B C11B 112.1(18) . . ?
C17B C16B C18B 111(2) . . ?
C17B C16B C19B 107.6(19) . . ?
C18B C16B C11B 106.9(18) . . ?
C18B C16B C19B 107(2) . . ?
C11B C12B H12B 118.6 . . ?
C13B C12B C11B 122.8(18) . . ?
C13B C12B H12B 118.6 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24B C27B H27D 109.5 . . ?
C24B C27B H27E 109.5 . . ?
C24B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C14B C13B C20B 113.5(18) . . ?
C12B C13B C14B 116.6(18) . . ?
C12B C13B C20B 129.8(19) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C19B H19D 109.5 . . ?
C16B C19B H19E 109.5 . . ?
C16B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C13B C20B C23B 106(2) . . ?
C21B C20B C13B 108.0(18) . . ?
C21B C20B C23B 107(2) . . ?
C22B C20B C13B 109(2) . . ?
C22B C20B C21B 119(2) . . ?
C22B C20B C23B 108(2) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C23B H23D 109.5 . . ?
C20B C23B H23E 109.5 . . ?
C20B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

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
S1A C5A C2A C3A -0.1(3) . . . . ?
S1A C5A C2A C1A -179.14(16) . . . . ?
S1A C5A C6A S2A 1.2(5) . . . . ?
S1A C5A C6A C9A 178.0(2) . . . . ?
P1 C10A C15A C14A -163.5(2) . . . . ?
P1 C10A C15A C24A 18.8(3) . . . . ?
P1 C10A C11A C12A 163.8(2) . . . . ?
P1 C10A C11A C16A -18.0(3) . . . . ?
C10A P1 C1A C2A -3.9(3) . . . . ?
C10A P1 C1A C9A 174.4(2) . . . . ?
C10A C15A C24A C26A 168.4(2) . . . . ?
C10A C15A C24A C27A -71.7(3) . . . . ?
C10A C15A C24A C25A 51.1(3) . . . . ?
C10A C11A C16A C19A -44.6(3) . . . . ?
C10A C11A C16A C18A -161.6(2) . . . . ?
C10A C11A C16A C17A 79.4(3) . . . . ?
C14A C15A C24A C26A -9.2(4) . . . . ?
C14A C15A C24A C27A 110.7(3) . . . . ?
C14A C15A C24A C25A -126.5(3) . . . . ?
C14A C13A C20A C21A 112.0(4) . . . . ?
C14A C13A C20A C22A -131.6(4) . . . . ?
C14A C13A C20A C23A -10.2(5) . . . . ?
C3A C2A C1A P1 0.8(5) . . . . ?
C3A C2A C1A C9A -177.8(3) . . . . ?
C8A C9A C1A P1 -3.5(4) . . . . ?
C8A C9A C1A C2A 175.3(3) . . . . ?
C8A C9A C6A S2A 0.9(3) . . . . ?
C8A C9A C6A C5A -176.8(2) . . . . ?
C4A S1A C5A C2A 0.3(2) . . . . ?
C4A S1A C5A C6A -177.3(3) . . . . ?
C4A C3A C2A C5A -0.3(3) . . . . ?
C4A C3A C2A C1A 178.4(3) . . . . ?
C5A S1A C4A Br1A 176.11(18) . . . . ?
C5A S1A C4A C3A -0.5(2) . . . . ?
C5A C2A C1A P1 179.5(2) . . . . ?
C5A C2A C1A C9A 0.9(3) . . . . ?
C12A C13A C20A C21A -64.1(4) . . . . ?
C12A C13A C20A C22A 52.4(5) . . . . ?
C12A C13A C20A C23A 173.8(4) . . . . ?
C12A C11A C16A C19A 133.6(3) . . . . ?
C12A C11A C16A C18A 16.6(3) . . . . ?
C12A C11A C16A C17A -102.4(3) . . . . ?
C15A C10A C11A C12A -10.7(3) . . . . ?
C15A C10A C11A C16A 167.6(2) . . . . ?
C15A C14A C13A C12A -5.9(6) . . . . ?
C15A C14A C13A C20A 177.9(3) . . . . ?
C13A C14A C15A C10A -2.4(5) . . . . ?
C13A C14A C15A C24A 175.4(3) . . . . ?
C13A C12A C11A C10A 2.1(4) . . . . ?
C13A C12A C11A C16A -176.3(3) . . . . ?
C2A C3A C4A Br1A -175.8(2) . . . . ?
C2A C3A C4A S1A 0.6(3) . . . . ?
C2A C5A C6A S2A -176.4(2) . . . . ?
C2A C5A C6A C9A 0.3(3) . . . . ?
C11A C10A C15A C14A 10.8(4) . . . . ?
C11A C10A C15A C24A -166.8(2) . . . . ?
C11A C12A C13A C14A 6.0(6) . . . . ?
C11A C12A C13A C20A -177.7(3) . . . . ?
C9A C8A C7A S2A 0.0(4) . . . . ?
C9A C8A C7A Br2A -179.6(2) . . . . ?
C1A P1 C10A C15A 92.5(2) . . . . ?
C1A P1 C10A C11A -82.0(2) . . . . ?
C1A C9A C6A S2A 177.94(17) . . . . ?
C1A C9A C6A C5A 0.2(3) . . . . ?
C7A S2A C6A C5A 176.0(3) . . . . ?
C7A S2A C6A C9A -0.7(2) . . . . ?
C7A C8A C9A C1A -176.4(3) . . . . ?
C7A C8A C9A C6A -0.5(3) . . . . ?
C6A S2A C7A C8A 0.5(3) . . . . ?
C6A S2A C7A Br2A -179.9(2) . . . . ?
C6A C5A C2A C3A 178.3(2) . . . . ?
C6A C5A C2A C1A -0.8(3) . . . . ?
C6A C9A C1A P1 -179.44(18) . . . . ?
C6A C9A C1A C2A -0.7(3) . . . . ?
Br1B C4B S1B C5B 178(2) . . . . ?
Br1B C4B C3B C2B 179(3) . . . . ?
C4B S1B C5B C2B 3(3) . . . . ?
C4B S1B C5B C6B 174(4) . . . . ?
C4B C3B C2B C5B 7(4) . . . . ?
C4B C3B C2B C1B 180(4) . . . . ?
S1B C4B C3B C2B -4(4) . . . . ?
S1B C5B C2B C3B -6(4) . . . . ?
S1B C5B C2B C1B 179(2) . . . . ?
S1B C5B C6B C9B -176(3) . . . . ?
S1B C5B C6B S2B 6(7) . . . . ?
C3B C4B S1B C5B 1(3) . . . . ?
C3B C2B C1B C9B -177(4) . . . . ?
C3B C2B C1B P0 3(6) . . . . ?
C5B C2B C1B C9B -4(4) . . . . ?
C5B C2B C1B P0 177(3) . . . . ?
C5B C6B C9B C8B -177(3) . . . . ?
C5B C6B C9B C1B 2(4) . . . . ?
C5B C6B S2B C7B 175(5) . . . . ?
C2B C5B C6B C9B -4(4) . . . . ?
C2B C5B C6B S2B 178(3) . . . . ?
C2B C1B C9B C8B 179(4) . . . . ?
C2B C1B C9B C6B 1(4) . . . . ?
C2B C1B P0 C10B 5(3) . . . . ?
C6B C5B C2B C3B 180(3) . . . . ?
C6B C5B C2B C1B 5(4) . . . . ?
C6B S2B C7B C8B 4(5) . . . . ?
C6B S2B C7B Br2B 175(4) . . . . ?
C1B P0 C10B C15B 82(3) . . . . ?
C1B P0 C10B C11B -90(2) . . . . ?
C9B C8B C7B S2B -4(6) . . . . ?
C9B C8B C7B Br2B -174(4) . . . . ?
C9B C6B S2B C7B -3(4) . . . . ?
C9B C1B P0 C10B -175(3) . . . . ?
S2B C6B C9B C8B 2(4) . . . . ?
S2B C6B C9B C1B -180(2) . . . . ?
P0 C1B C9B C8B -2(6) . . . . ?
P0 C1B C9B C6B -179(3) . . . . ?
P0 C10B C15B C24B 13(4) . . . . ?
P0 C10B C15B C14B -162(3) . . . . ?
P0 C10B C11B C16B -27(4) . . . . ?
P0 C10B C11B C12B 166(3) . . . . ?
C7B C8B C9B C6B 1(6) . . . . ?
C7B C8B C9B C1B -177(5) . . . . ?
C10B C15B C24B C26B 162(3) . . . . ?
C10B C15B C24B C27B -79(4) . . . . ?
C10B C15B C24B C25B 45(4) . . . . ?
C10B C15B C14B C13B -6(8) . . . . ?
C10B C11B C16B C17B -46(3) . . . . ?
C10B C11B C16B C18B -167(3) . . . . ?
C10B C11B C16B C19B 75(3) . . . . ?
C10B C11B C12B C13B -2(6) . . . . ?
C15B C10B C11B C16B 162(3) . . . . ?
C15B C10B C11B C12B -6(5) . . . . ?
C15B C14B C13B C12B -1(9) . . . . ?
C15B C14B C13B C20B -177(5) . . . . ?
C11B C10B C15B C24B -175(3) . . . . ?
C11B C10B C15B C14B 10(5) . . . . ?
C11B C12B C13B C14B 5(8) . . . . ?
C11B C12B C13B C20B -179(4) . . . . ?
C24B C15B C14B C13B 178(5) . . . . ?
C14B C15B C24B C26B -23(4) . . . . ?
C14B C15B C24B C27B 96(4) . . . . ?
C14B C15B C24B C25B -140(4) . . . . ?
C14B C13B C20B C21B 177(5) . . . . ?
C14B C13B C20B C23B -70(5) . . . . ?
C14B C13B C20B C22B 46(5) . . . . ?
C16B C11B C12B C13B -171(4) . . . . ?
C12B C11B C16B C17B 122(3) . . . . ?
C12B C11B C16B C18B 0(3) . . . . ?
C12B C11B C16B C19B -117(3) . . . . ?
C12B C13B C20B C21B 1(6) . . . . ?
C12B C13B C20B C23B 115(6) . . . . ?
C12B C13B C20B C22B -129(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ao_cpdt_pacu_20150526_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2003580'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C27 H35 Au Cl O P S2, C27 H35 O P S2, C H2 Cl2'
_chemical_formula_sum            'C55 H72 Au Cl3 O2 P2 S4'
_chemical_formula_weight         1258.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3023(4)
_cell_length_b                   14.8746(4)
_cell_length_c                   15.9465(4)
_cell_angle_alpha                67.1250(10)
_cell_angle_beta                 63.6670(10)
_cell_angle_gamma                78.5940(10)
_cell_volume                     2800.01(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7257
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0952 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.8264. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.560
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9508
_reflns_number_total             11597
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11597
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+1.6957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C47-C48 \\sim C47-C50B
 with sigma of 0.02
 C47-C49 \\sim C47-C48B
 with sigma of 0.02
 C47-C50 \\sim C47-C49B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim H48A \\sim H48B \\sim H48C \\sim C49 \\sim H49A \\sim H49B
\\sim H49C \\sim C50 \\sim H50A \\sim H50B \\sim H50C \\sim C48B \\sim H48D
\\sim H48E \\sim H48F \\sim C49B \\sim H49D \\sim H49E \\sim H49F \\sim C50B
\\sim H50D \\sim H50E \\sim H50F: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C47, C48, H48A, H48B, H48C, C49, H49A, H49B, H49C, C50, H50A, H50B, H50C,
 C48B, H48D, H48E, H48F, C49B, H49D, H49E, H49F, C50B, H50D, H50E, H50F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49B)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C50B)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C28(H28), C1(H1A)
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
6.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C41(H41), C30(H30), C14(H14), C3(H3), C12(H12), C4(H4), C35(H35),
 C31(H31), C8(H8), C34(H34), C7(H7)
6.d Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C),
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C48B(H48D,H48E,H48F), C49B(H49D,H49E,H49F), C50B(H50D,H50E,H50F)
6.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.097
;
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
Au1 Au 0.51139(2) 0.76929(2) 0.41367(2) 0.01649(6) Uani 1 1 d . . . . .
Cl1 Cl 0.69049(8) 0.76578(8) 0.35083(8) 0.0227(2) Uani 1 1 d . . . . .
P2 P 0.33838(8) 0.77518(8) 0.46396(8) 0.0146(2) Uani 1 1 d . . . . .
S1 S 0.61125(9) 0.87413(9) 0.65238(9) 0.0249(3) Uani 1 1 d . . . . .
S3 S -0.01195(9) 0.91875(9) 0.66740(8) 0.0239(3) Uani 1 1 d . . . . .
S4 S 0.22939(9) 0.96456(9) 0.70445(9) 0.0256(3) Uani 1 1 d . . . . .
P1 P 0.34655(9) 0.62893(9) 0.78459(8) 0.0206(3) Uani 1 1 d . . . . .
S2 S 0.45416(11) 0.79133(11) 0.94891(10) 0.0370(3) Uani 1 1 d . . . . .
Cl1S Cl 0.27712(15) 0.98279(15) 0.90352(16) 0.0765(6) Uani 1 1 d . . . . .
Cl2S Cl 0.1069(2) 1.07002(18) 1.0314(2) 0.1349(12) Uani 1 1 d . . . . .
O2 O 0.2743(2) 0.7052(2) 0.5725(2) 0.0170(6) Uani 1 1 d . . . . .
H2 H 0.309467 0.689363 0.605282 0.025 Uiso 1 1 calc R U . . .
O1 O 0.3713(2) 0.6235(2) 0.6856(2) 0.0257(7) Uani 1 1 d . . . . .
C37 C 0.2862(3) 0.7532(3) 0.3873(3) 0.0129(9) Uani 1 1 d . . . . .
C39 C 0.1484(3) 0.6667(3) 0.4068(3) 0.0178(9) Uani 1 1 d . . . . .
H39 H 0.108577 0.611305 0.438848 0.021 Uiso 1 1 calc R U . . .
C42 C 0.2722(3) 0.8291(3) 0.3048(3) 0.0145(9) Uani 1 1 d . . . . .
C38 C 0.2335(3) 0.6639(3) 0.4281(3) 0.0146(9) Uani 1 1 d . . . . .
C46 C 0.3767(3) 0.5507(3) 0.4842(3) 0.0196(10) Uani 1 1 d . . . . .
H46A H 0.424719 0.587727 0.419376 0.029 Uiso 1 1 calc R U . . .
H46B H 0.399176 0.483192 0.499979 0.029 Uiso 1 1 calc R U . . .
H46C H 0.374506 0.574825 0.532829 0.029 Uiso 1 1 calc R U . . .
C54 C 0.2878(3) 1.0143(3) 0.2184(3) 0.0223(10) Uani 1 1 d . . . . .
H54A H 0.231608 1.017577 0.199759 0.033 Uiso 1 1 calc R U . . .
H54B H 0.335578 1.065180 0.169359 0.033 Uiso 1 1 calc R U . . .
H54C H 0.260343 1.022376 0.282024 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2607(3) 0.5419(3) 0.8969(3) 0.0184(10) Uani 1 1 d . . . . .
C41 C 0.1878(3) 0.8230(3) 0.2857(3) 0.0165(9) Uani 1 1 d . . . . .
H41 H 0.177000 0.872789 0.232998 0.020 Uiso 1 1 calc R U . . .
C40 C 0.1193(3) 0.7467(3) 0.3410(3) 0.0174(9) Uani 1 1 d . . . . .
C30 C 0.0742(3) 0.8722(3) 0.5088(3) 0.0202(10) Uani 1 1 d . . . . .
H30 H 0.083713 0.853126 0.456441 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1513(3) 0.5225(3) 1.0685(3) 0.0197(10) Uani 1 1 d . . . . .
H14 H 0.100613 0.547377 1.116196 0.024 Uiso 1 1 calc R U . . .
C13 C 0.1961(3) 0.4315(3) 1.1002(3) 0.0179(9) Uani 1 1 d . . . . .
C33 C 0.2079(3) 0.9339(3) 0.6219(3) 0.0189(10) Uani 1 1 d . . . . .
C53 C 0.3803(3) 0.8996(4) 0.1245(3) 0.0253(11) Uani 1 1 d . . . . .
H53A H 0.418489 0.838489 0.126259 0.038 Uiso 1 1 calc R U . . .
H53B H 0.424116 0.951860 0.071789 0.038 Uiso 1 1 calc R U . . .
H53C H 0.319985 0.899163 0.112965 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3455(3) 0.9142(3) 0.2248(3) 0.0158(9) Uani 1 1 d . . . . .
C43 C 0.2668(3) 0.5607(3) 0.4850(3) 0.0164(9) Uani 1 1 d . . . . .
C47 C 0.0197(3) 0.7473(3) 0.3276(3) 0.0231(10) Uani 1 1 d D U . . .
C3 C 0.5861(3) 0.7317(3) 0.6121(3) 0.0215(10) Uani 1 1 d . . . . .
H3 H 0.588770 0.692288 0.577928 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1786(3) 0.5784(3) 0.9683(3) 0.0201(10) Uani 1 1 d . . . . .
C44 C 0.2731(4) 0.4934(3) 0.4295(4) 0.0255(11) Uani 1 1 d . . . . .
H44A H 0.206424 0.493522 0.428541 0.038 Uiso 1 1 calc R U . . .
H44B H 0.292050 0.428140 0.462982 0.038 Uiso 1 1 calc R U . . .
H44C H 0.324729 0.516542 0.362429 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2599(3) 0.3903(3) 1.0287(3) 0.0198(10) Uani 1 1 d . . . . .
H12 H 0.282654 0.325645 1.049475 0.024 Uiso 1 1 calc R U . . .
C45 C 0.1857(3) 0.5202(3) 0.5926(3) 0.0233(10) Uani 1 1 d . . . . .
H45A H 0.176922 0.563712 0.627126 0.035 Uiso 1 1 calc R U . . .
H45B H 0.209257 0.457091 0.625744 0.035 Uiso 1 1 calc R U . . .
H45C H 0.120255 0.514535 0.592100 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1566(3) 0.8919(3) 0.5251(3) 0.0170(9) Uani 1 1 d . . . . .
C36 C 0.2990(3) 0.9174(3) 0.5478(3) 0.0174(9) Uani 1 1 d . . . . .
C32 C 0.1208(3) 0.9171(3) 0.6088(3) 0.0182(10) Uani 1 1 d . . . . .
C28 C 0.2748(3) 0.8929(3) 0.4755(3) 0.0164(9) Uani 1 1 d . . . . .
H28 H 0.298035 0.944757 0.410194 0.020 Uiso 1 1 calc R U . . .
C4 C 0.6340(3) 0.8182(3) 0.5682(3) 0.0218(10) Uani 1 1 d . . . . .
H4 H 0.674589 0.844474 0.500278 0.026 Uiso 1 1 calc R U . . .
C35 C 0.3886(3) 0.9280(3) 0.5593(3) 0.0223(10) Uani 1 1 d . . . . .
H35 H 0.456863 0.918934 0.516583 0.027 Uiso 1 1 calc R U . . .
C31 C -0.0205(3) 0.8847(3) 0.5794(3) 0.0206(10) Uani 1 1 d . . . . .
H31 H -0.083449 0.875812 0.580205 0.025 Uiso 1 1 calc R U . . .
C52 C 0.4471(3) 0.9177(3) 0.2335(3) 0.0203(10) Uani 1 1 d . . . . .
H52A H 0.431164 0.931627 0.292479 0.030 Uiso 1 1 calc R U . . .
H52B H 0.489875 0.967820 0.176124 0.030 Uiso 1 1 calc R U . . .
H52C H 0.483833 0.855750 0.237482 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2916(3) 0.4410(3) 0.9269(3) 0.0191(10) Uani 1 1 d . . . . .
C16 C 0.3460(4) 0.3828(3) 0.8545(3) 0.0253(11) Uani 1 1 d . . . . .
C6 C 0.4812(3) 0.7494(4) 0.8550(3) 0.0240(11) Uani 1 1 d . . . . .
C1 C 0.4644(3) 0.6261(3) 0.8032(3) 0.0204(10) Uani 1 1 d . . . . .
H1A H 0.501532 0.562581 0.809682 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1126(4) 0.6735(3) 0.9426(4) 0.0270(11) Uani 1 1 d . . . . .
C5 C 0.5377(3) 0.7790(3) 0.7482(3) 0.0211(10) Uani 1 1 d . . . . .
C9 C 0.4403(3) 0.6593(4) 0.8899(3) 0.0245(11) Uani 1 1 d . . . . .
C18 C 0.2878(4) 0.4068(4) 0.7868(4) 0.0313(12) Uani 1 1 d . . . . .
H18A H 0.216020 0.389721 0.827009 0.047 Uiso 1 1 calc R U . . .
H18B H 0.319403 0.370220 0.742321 0.047 Uiso 1 1 calc R U . . .
H18C H 0.291617 0.475304 0.748935 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3393(4) 0.2712(3) 0.9121(4) 0.0358(13) Uani 1 1 d . . . . .
H17A H 0.378744 0.252983 0.952046 0.054 Uiso 1 1 calc R U . . .
H17B H 0.367383 0.236891 0.865539 0.054 Uiso 1 1 calc R U . . .
H17C H 0.267717 0.254706 0.954294 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1749(4) 0.3794(3) 1.2108(3) 0.0248(11) Uani 1 1 d . . . . .
C2 C 0.5318(3) 0.7089(3) 0.7159(3) 0.0206(10) Uani 1 1 d . . . . .
C8 C 0.3868(4) 0.6229(4) 0.9940(4) 0.0342(13) Uani 1 1 d . . . . .
H8 H 0.355425 0.562601 1.029696 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3622(4) 0.9532(3) 0.6406(4) 0.0254(11) Uani 1 1 d . . . . .
H34 H 0.410890 0.963239 0.659665 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4619(4) 0.4026(4) 0.7915(4) 0.0314(12) Uani 1 1 d . . . . .
H19A H 0.469858 0.466819 0.742279 0.047 Uiso 1 1 calc R U . . .
H19B H 0.493384 0.355157 0.758951 0.047 Uiso 1 1 calc R U . . .
H19C H 0.495297 0.398357 0.833522 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2202(4) 0.2753(4) 1.2315(4) 0.0355(13) Uani 1 1 d . . . . .
H21A H 0.188038 0.238088 1.214474 0.053 Uiso 1 1 calc R U . . .
H21B H 0.206995 0.246042 1.300895 0.053 Uiso 1 1 calc R U . . .
H21C H 0.294118 0.276293 1.192237 0.053 Uiso 1 1 calc R U . . .
C25 C 0.1061(4) 0.6982(4) 0.8430(4) 0.0352(13) Uani 1 1 d . . . . .
H25A H 0.171933 0.721814 0.789680 0.053 Uiso 1 1 calc R U . . .
H25B H 0.052570 0.747697 0.837524 0.053 Uiso 1 1 calc R U . . .
H25C H 0.089676 0.640755 0.839270 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1493(4) 0.7589(4) 0.9502(4) 0.0367(13) Uani 1 1 d . . . . .
H27A H 0.148733 0.740852 1.015099 0.055 Uiso 1 1 calc R U . . .
H27B H 0.103330 0.814582 0.939651 0.055 Uiso 1 1 calc R U . . .
H27C H 0.218882 0.774711 0.900499 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3866(4) 0.6872(4) 1.0364(4) 0.0400(14) Uani 1 1 d . . . . .
H7 H 0.353987 0.676146 1.104430 0.048 Uiso 1 1 calc R U . . .
C26 C -0.0012(4) 0.6553(4) 1.0210(4) 0.0444(15) Uani 1 1 d . . . . .
H26A H -0.024534 0.597020 1.024816 0.067 Uiso 1 1 calc R U . . .
H26B H -0.045206 0.709762 1.002100 0.067 Uiso 1 1 calc R U . . .
H26C H -0.004392 0.647655 1.084845 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0590(4) 0.3767(4) 1.2747(4) 0.0377(14) Uani 1 1 d . . . . .
H22A H 0.030166 0.442177 1.264564 0.057 Uiso 1 1 calc R U . . .
H22B H 0.047229 0.344847 1.343564 0.057 Uiso 1 1 calc R U . . .
H22C H 0.025836 0.341434 1.256580 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2304(5) 0.4347(4) 1.2388(4) 0.0506(17) Uani 1 1 d . . . . .
H23A H 0.303315 0.437930 1.195667 0.076 Uiso 1 1 calc R U . . .
H23B H 0.221861 0.401024 1.306603 0.076 Uiso 1 1 calc R U . . .
H23C H 0.200534 0.499576 1.231540 0.076 Uiso 1 1 calc R U . . .
C48 C 0.0284(5) 0.6658(5) 0.2881(5) 0.0361(17) Uani 0.809(7) 1 d D U P A 1
H48A H 0.085947 0.677600 0.224107 0.054 Uiso 0.809(7) 1 calc R U P A 1
H48B H -0.034986 0.664553 0.281683 0.054 Uiso 0.809(7) 1 calc R U P A 1
H48C H 0.039639 0.604132 0.333576 0.054 Uiso 0.809(7) 1 calc R U P A 1
C49 C -0.0009(5) 0.8434(5) 0.2537(6) 0.042(2) Uani 0.809(7) 1 d D U P A 1
H49A H -0.003370 0.896556 0.274560 0.063 Uiso 0.809(7) 1 calc R U P A 1
H49B H -0.066395 0.840796 0.251642 0.063 Uiso 0.809(7) 1 calc R U P A 1
H49C H 0.054095 0.852871 0.188621 0.063 Uiso 0.809(7) 1 calc R U P A 1
C50 C -0.0736(5) 0.7284(6) 0.4282(5) 0.047(2) Uani 0.809(7) 1 d D U P A 1
H50A H -0.060307 0.669623 0.475818 0.070 Uiso 0.809(7) 1 calc R U P A 1
H50B H -0.134913 0.721305 0.421502 0.070 Uiso 0.809(7) 1 calc R U P A 1
H50C H -0.084050 0.782282 0.450678 0.070 Uiso 0.809(7) 1 calc R U P A 1
C1S C 0.1768(6) 1.0710(5) 0.9084(5) 0.078(2) Uani 1 1 d . . . . .
H1SA H 0.130259 1.057850 0.885356 0.093 Uiso 1 1 calc R U . . .
H1SB H 0.205582 1.134880 0.865120 0.093 Uiso 1 1 calc R U . . .
C48B C 0.050(2) 0.751(2) 0.2208(14) 0.032(6) Uani 0.191(7) 1 d D U P A 2
H48D H 0.090794 0.693438 0.211203 0.048 Uiso 0.191(7) 1 calc R U P A 2
H48E H 0.089983 0.807756 0.174015 0.048 Uiso 0.191(7) 1 calc R U P A 2
H48F H -0.012163 0.753903 0.210777 0.048 Uiso 0.191(7) 1 calc R U P A 2
C49B C -0.0436(17) 0.8402(15) 0.341(2) 0.031(6) Uani 0.191(7) 1 d D U P A 2
H49D H -0.061422 0.839072 0.407370 0.046 Uiso 0.191(7) 1 calc R U P A 2
H49E H -0.106250 0.843518 0.332160 0.046 Uiso 0.191(7) 1 calc R U P A 2
H49F H -0.002759 0.896202 0.293400 0.046 Uiso 0.191(7) 1 calc R U P A 2
C50B C -0.0449(18) 0.6587(15) 0.4005(18) 0.028(6) Uani 0.191(7) 1 d D U P A 2
H50D H -0.011871 0.602779 0.381322 0.043 Uiso 0.191(7) 1 calc R U P A 2
H50E H -0.113280 0.669603 0.400415 0.043 Uiso 0.191(7) 1 calc R U P A 2
H50F H -0.050505 0.647283 0.466054 0.043 Uiso 0.191(7) 1 calc R U P A 2
H1 H 0.311(3) 0.721(3) 0.789(3) 0.023(12) Uiso 1 1 d . . . . .


_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
Au1 Cl1 2.2977(10) . ?
Au1 P2 2.2321(11) . ?
P2 O2 1.578(3) . ?
P2 C37 1.837(4) . ?
P2 C28 1.843(4) . ?
S1 C4 1.724(5) . ?
S1 C5 1.710(5) . ?
S3 C32 1.704(4) . ?
S3 C31 1.722(5) . ?
S4 C33 1.707(4) . ?
S4 C34 1.722(5) . ?
P1 O1 1.489(3) . ?
P1 C10 1.807(4) . ?
P1 C1 1.827(4) . ?
P1 H1 1.38(4) . ?
S2 C6 1.702(5) . ?
S2 C7 1.731(6) . ?
Cl1S C1S 1.739(7) . ?
Cl2S C1S 1.758(8) . ?
O2 H2 0.8200 . ?
C37 C42 1.426(6) . ?
C37 C38 1.429(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.391(6) . ?
C39 C40 1.382(6) . ?
C42 C41 1.396(5) . ?
C42 C51 1.554(6) . ?
C38 C43 1.556(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C43 1.544(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C51 1.542(6) . ?
C10 C15 1.420(6) . ?
C10 C11 1.430(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.386(6) . ?
C40 C47 1.531(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.418(6) . ?
C30 C31 1.359(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(6) . ?
C14 C15 1.392(6) . ?
C13 C12 1.382(6) . ?
C13 C20 1.536(6) . ?
C33 C36 1.375(6) . ?
C33 C32 1.434(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C51 1.541(6) . ?
C51 C52 1.532(6) . ?
C43 C44 1.542(6) . ?
C43 C45 1.535(6) . ?
C47 C48 1.532(7) . ?
C47 C49 1.533(7) . ?
C47 C50 1.527(8) . ?
C47 C48B 1.540(17) . ?
C47 C49B 1.530(17) . ?
C47 C50B 1.509(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(6) . ?
C3 C2 1.408(6) . ?
C15 C24 1.557(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.392(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C29 C32 1.375(6) . ?
C29 C28 1.515(6) . ?
C36 C28 1.521(6) . ?
C36 C35 1.418(6) . ?
C28 H28 0.9800 . ?
C4 H4 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.360(6) . ?
C31 H31 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C11 C16 1.550(6) . ?
C16 C18 1.537(6) . ?
C16 C17 1.551(7) . ?
C16 C19 1.526(6) . ?
C6 C5 1.443(6) . ?
C6 C9 1.374(6) . ?
C1 H1A 0.9800 . ?
C1 C9 1.522(6) . ?
C1 C2 1.526(6) . ?
C24 C25 1.526(7) . ?
C24 C27 1.530(7) . ?
C24 C26 1.546(7) . ?
C5 C2 1.361(6) . ?
C9 C8 1.405(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 C21 1.524(7) . ?
C20 C22 1.512(6) . ?
C20 C23 1.535(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.367(7) . ?
C34 H34 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C7 H7 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?

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
P2 Au1 Cl1 176.01(4) . . ?
O2 P2 Au1 116.42(11) . . ?
O2 P2 C37 103.56(17) . . ?
O2 P2 C28 99.31(18) . . ?
C37 P2 Au1 117.89(13) . . ?
C37 P2 C28 102.62(18) . . ?
C28 P2 Au1 114.50(14) . . ?
C5 S1 C4 90.9(2) . . ?
C32 S3 C31 90.6(2) . . ?
C33 S4 C34 90.6(2) . . ?
O1 P1 C10 120.05(19) . . ?
O1 P1 C1 111.9(2) . . ?
O1 P1 H1 111.9(17) . . ?
C10 P1 C1 106.0(2) . . ?
C10 P1 H1 107.4(17) . . ?
C1 P1 H1 96.9(17) . . ?
C6 S2 C7 91.0(2) . . ?
P2 O2 H2 109.5 . . ?
C42 C37 P2 122.5(3) . . ?
C42 C37 C38 118.5(4) . . ?
C38 C37 P2 116.9(3) . . ?
C38 C39 H39 118.0 . . ?
C40 C39 H39 118.0 . . ?
C40 C39 C38 124.1(4) . . ?
C37 C42 C51 128.4(4) . . ?
C41 C42 C37 117.5(4) . . ?
C41 C42 C51 113.8(4) . . ?
C37 C38 C43 127.5(4) . . ?
C39 C38 C37 117.0(4) . . ?
C39 C38 C43 115.2(4) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
C15 C10 P1 117.9(3) . . ?
C15 C10 C11 119.0(4) . . ?
C11 C10 P1 120.6(3) . . ?
C42 C41 H41 118.3 . . ?
C40 C41 C42 123.5(4) . . ?
C40 C41 H41 118.3 . . ?
C39 C40 C41 116.1(4) . . ?
C39 C40 C47 121.1(4) . . ?
C41 C40 C47 122.8(4) . . ?
C29 C30 H30 124.3 . . ?
C31 C30 H30 124.3 . . ?
C31 C30 C29 111.4(4) . . ?
C13 C14 H14 118.5 . . ?
C13 C14 C15 122.9(4) . . ?
C15 C14 H14 118.5 . . ?
C14 C13 C12 117.3(4) . . ?
C14 C13 C20 120.7(4) . . ?
C12 C13 C20 122.1(4) . . ?
C36 C33 S4 112.6(3) . . ?
C36 C33 C32 109.3(4) . . ?
C32 C33 S4 138.1(3) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C54 C51 C42 111.6(3) . . ?
C53 C51 C42 106.0(3) . . ?
C53 C51 C54 108.2(4) . . ?
C52 C51 C42 116.7(3) . . ?
C52 C51 C54 108.7(3) . . ?
C52 C51 C53 105.0(3) . . ?
C46 C43 C38 116.2(3) . . ?
C44 C43 C38 106.5(3) . . ?
C44 C43 C46 103.9(3) . . ?
C45 C43 C38 111.7(3) . . ?
C45 C43 C46 109.8(3) . . ?
C45 C43 C44 108.2(4) . . ?
C40 C47 C48 109.3(4) . . ?
C40 C47 C49 113.4(4) . . ?
C40 C47 C48B 108.8(11) . . ?
C48 C47 C49 107.3(5) . . ?
C50 C47 C40 109.3(4) . . ?
C50 C47 C48 108.7(5) . . ?
C50 C47 C49 108.8(5) . . ?
C49B C47 C40 107.2(10) . . ?
C49B C47 C48B 109.0(15) . . ?
C50B C47 C40 112.7(10) . . ?
C50B C47 C48B 109.0(15) . . ?
C50B C47 C49B 110.0(14) . . ?
C4 C3 H3 124.1 . . ?
C4 C3 C2 111.8(4) . . ?
C2 C3 H3 124.1 . . ?
C10 C15 C24 124.6(4) . . ?
C14 C15 C10 117.6(4) . . ?
C14 C15 C24 117.6(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C13 C12 H12 118.4 . . ?
C13 C12 C11 123.1(4) . . ?
C11 C12 H12 118.4 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C30 C29 C28 137.5(4) . . ?
C32 C29 C30 112.2(4) . . ?
C32 C29 C28 110.3(4) . . ?
C33 C36 C28 110.1(4) . . ?
C33 C36 C35 112.2(4) . . ?
C35 C36 C28 137.8(4) . . ?
C33 C32 S3 138.1(3) . . ?
C29 C32 S3 112.6(3) . . ?
C29 C32 C33 109.3(4) . . ?
P2 C28 H28 110.3 . . ?
C29 C28 P2 114.5(3) . . ?
C29 C28 C36 101.0(3) . . ?
C29 C28 H28 110.3 . . ?
C36 C28 P2 110.1(3) . . ?
C36 C28 H28 110.3 . . ?
S1 C4 H4 123.8 . . ?
C3 C4 S1 112.4(3) . . ?
C3 C4 H4 123.8 . . ?
C36 C35 H35 124.2 . . ?
C34 C35 C36 111.6(4) . . ?
C34 C35 H35 124.2 . . ?
S3 C31 H31 123.4 . . ?
C30 C31 S3 113.1(3) . . ?
C30 C31 H31 123.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C10 C11 C16 123.8(4) . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 C16 118.5(4) . . ?
C11 C16 C17 111.1(4) . . ?
C18 C16 C11 108.2(4) . . ?
C18 C16 C17 107.3(4) . . ?
C19 C16 C11 114.1(4) . . ?
C19 C16 C18 110.1(4) . . ?
C19 C16 C17 105.9(4) . . ?
C5 C6 S2 138.8(4) . . ?
C9 C6 S2 112.0(3) . . ?
C9 C6 C5 109.2(4) . . ?
P1 C1 H1A 112.4 . . ?
C9 C1 P1 111.1(3) . . ?
C9 C1 H1A 112.4 . . ?
C9 C1 C2 100.9(4) . . ?
C2 C1 P1 107.0(3) . . ?
C2 C1 H1A 112.4 . . ?
C25 C24 C15 112.7(4) . . ?
C25 C24 C27 112.7(4) . . ?
C25 C24 C26 104.9(4) . . ?
C27 C24 C15 111.6(4) . . ?
C27 C24 C26 106.6(4) . . ?
C26 C24 C15 107.8(4) . . ?
C6 C5 S1 138.6(4) . . ?
C2 C5 S1 111.8(3) . . ?
C2 C5 C6 109.6(4) . . ?
C6 C9 C1 109.9(4) . . ?
C6 C9 C8 113.3(4) . . ?
C8 C9 C1 136.8(5) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C20 C13 112.1(4) . . ?
C21 C20 C23 106.6(4) . . ?
C22 C20 C13 110.6(4) . . ?
C22 C20 C21 108.8(4) . . ?
C22 C20 C23 110.7(4) . . ?
C23 C20 C13 108.0(4) . . ?
C3 C2 C1 136.6(4) . . ?
C5 C2 C3 113.2(4) . . ?
C5 C2 C1 110.2(4) . . ?
C9 C8 H8 124.3 . . ?
C7 C8 C9 111.5(5) . . ?
C7 C8 H8 124.3 . . ?
S4 C34 H34 123.5 . . ?
C35 C34 S4 113.1(4) . . ?
C35 C34 H34 123.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2 C7 H7 123.8 . . ?
C8 C7 S2 112.3(4) . . ?
C8 C7 H7 123.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cl1S C1S Cl2S 109.7(4) . . ?
Cl1S C1S H1SA 109.7 . . ?
Cl1S C1S H1SB 109.7 . . ?
Cl2S C1S H1SA 109.7 . . ?
Cl2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
C47 C48B H48D 109.5 . . ?
C47 C48B H48E 109.5 . . ?
C47 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C49B H49D 109.5 . . ?
C47 C49B H49E 109.5 . . ?
C47 C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47 C50B H50D 109.5 . . ?
C47 C50B H50E 109.5 . . ?
C47 C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?

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
Au1 P2 C37 C42 -86.7(3) . . . . ?
Au1 P2 C37 C38 109.9(3) . . . . ?
Au1 P2 C28 C29 -170.7(2) . . . . ?
Au1 P2 C28 C36 -57.8(3) . . . . ?
P2 C37 C42 C41 -146.3(3) . . . . ?
P2 C37 C42 C51 40.7(6) . . . . ?
P2 C37 C38 C39 144.5(3) . . . . ?
P2 C37 C38 C43 -42.2(5) . . . . ?
S1 C5 C2 C3 -0.6(5) . . . . ?
S1 C5 C2 C1 -179.2(3) . . . . ?
S4 C33 C36 C28 -178.7(3) . . . . ?
S4 C33 C36 C35 1.2(5) . . . . ?
S4 C33 C32 S3 0.6(9) . . . . ?
S4 C33 C32 C29 -178.8(4) . . . . ?
P1 C10 C15 C14 -144.8(4) . . . . ?
P1 C10 C15 C24 39.0(6) . . . . ?
P1 C10 C11 C12 144.4(3) . . . . ?
P1 C10 C11 C16 -43.3(6) . . . . ?
P1 C1 C9 C6 -109.2(4) . . . . ?
P1 C1 C9 C8 69.6(7) . . . . ?
P1 C1 C2 C3 -65.4(6) . . . . ?
P1 C1 C2 C5 112.6(4) . . . . ?
S2 C6 C5 S1 -0.1(9) . . . . ?
S2 C6 C5 C2 178.2(4) . . . . ?
S2 C6 C9 C1 178.7(3) . . . . ?
S2 C6 C9 C8 -0.4(5) . . . . ?
O2 P2 C37 C42 143.1(3) . . . . ?
O2 P2 C37 C38 -20.3(3) . . . . ?
O2 P2 C28 C29 -45.9(3) . . . . ?
O2 P2 C28 C36 67.0(3) . . . . ?
O1 P1 C10 C15 -131.7(3) . . . . ?
O1 P1 C10 C11 66.9(4) . . . . ?
O1 P1 C1 C9 164.4(3) . . . . ?
O1 P1 C1 C2 55.1(3) . . . . ?
C37 P2 C28 C29 60.4(3) . . . . ?
C37 P2 C28 C36 173.3(3) . . . . ?
C37 C42 C41 C40 -1.4(6) . . . . ?
C37 C42 C51 C54 -124.9(4) . . . . ?
C37 C42 C51 C53 117.4(4) . . . . ?
C37 C42 C51 C52 0.8(6) . . . . ?
C37 C38 C43 C46 -9.7(6) . . . . ?
C37 C38 C43 C44 -124.8(4) . . . . ?
C37 C38 C43 C45 117.3(4) . . . . ?
C39 C38 C43 C46 163.7(4) . . . . ?
C39 C38 C43 C44 48.5(5) . . . . ?
C39 C38 C43 C45 -69.3(5) . . . . ?
C39 C40 C47 C48 -62.0(6) . . . . ?
C39 C40 C47 C49 178.4(5) . . . . ?
C39 C40 C47 C50 56.9(6) . . . . ?
C39 C40 C47 C48B -114.6(11) . . . . ?
C39 C40 C47 C49B 127.7(12) . . . . ?
C39 C40 C47 C50B 6.4(13) . . . . ?
C42 C37 C38 C39 -19.6(5) . . . . ?
C42 C37 C38 C43 153.6(4) . . . . ?
C42 C41 C40 C39 -10.9(6) . . . . ?
C42 C41 C40 C47 172.1(4) . . . . ?
C38 C37 C42 C41 16.9(6) . . . . ?
C38 C37 C42 C51 -156.2(4) . . . . ?
C38 C39 C40 C41 7.8(6) . . . . ?
C38 C39 C40 C47 -175.1(4) . . . . ?
C10 P1 C1 C9 -63.0(4) . . . . ?
C10 P1 C1 C2 -172.3(3) . . . . ?
C10 C15 C24 C25 27.2(6) . . . . ?
C10 C15 C24 C27 -100.7(5) . . . . ?
C10 C15 C24 C26 142.5(5) . . . . ?
C10 C11 C16 C18 -45.4(6) . . . . ?
C10 C11 C16 C17 -162.8(4) . . . . ?
C10 C11 C16 C19 77.6(6) . . . . ?
C41 C42 C51 C54 61.8(5) . . . . ?
C41 C42 C51 C53 -55.9(4) . . . . ?
C41 C42 C51 C52 -172.4(4) . . . . ?
C41 C40 C47 C48 114.9(5) . . . . ?
C41 C40 C47 C49 -4.8(7) . . . . ?
C41 C40 C47 C50 -126.3(5) . . . . ?
C41 C40 C47 C48B 62.3(12) . . . . ?
C41 C40 C47 C49B -55.4(13) . . . . ?
C41 C40 C47 C50B -176.7(12) . . . . ?
C40 C39 C38 C37 7.2(6) . . . . ?
C40 C39 C38 C43 -166.9(4) . . . . ?
C30 C29 C32 S3 -0.8(5) . . . . ?
C30 C29 C32 C33 178.8(4) . . . . ?
C30 C29 C28 P2 -58.9(6) . . . . ?
C30 C29 C28 C36 -177.1(5) . . . . ?
C14 C13 C12 C11 9.1(7) . . . . ?
C14 C13 C20 C21 172.7(4) . . . . ?
C14 C13 C20 C22 51.1(6) . . . . ?
C14 C13 C20 C23 -70.2(6) . . . . ?
C14 C15 C24 C25 -149.0(4) . . . . ?
C14 C15 C24 C27 83.1(5) . . . . ?
C14 C15 C24 C26 -33.7(6) . . . . ?
C13 C14 C15 C10 -3.9(7) . . . . ?
C13 C14 C15 C24 172.6(4) . . . . ?
C13 C12 C11 C10 3.7(7) . . . . ?
C13 C12 C11 C16 -169.0(4) . . . . ?
C33 S4 C34 C35 0.6(4) . . . . ?
C33 C36 C28 P2 -124.9(3) . . . . ?
C33 C36 C28 C29 -3.5(5) . . . . ?
C33 C36 C35 C34 -0.7(6) . . . . ?
C51 C42 C41 C40 172.7(4) . . . . ?
C15 C10 C11 C12 -16.8(6) . . . . ?
C15 C10 C11 C16 155.5(4) . . . . ?
C15 C14 C13 C12 -9.0(7) . . . . ?
C15 C14 C13 C20 171.1(4) . . . . ?
C12 C13 C20 C21 -7.3(6) . . . . ?
C12 C13 C20 C22 -128.8(5) . . . . ?
C12 C13 C20 C23 109.9(5) . . . . ?
C12 C11 C16 C18 126.8(4) . . . . ?
C12 C11 C16 C17 9.3(6) . . . . ?
C12 C11 C16 C19 -110.3(5) . . . . ?
C29 C30 C31 S3 -0.8(5) . . . . ?
C36 C33 C32 S3 178.1(4) . . . . ?
C36 C33 C32 C29 -1.3(5) . . . . ?
C36 C35 C34 S4 0.0(5) . . . . ?
C32 S3 C31 C30 0.3(4) . . . . ?
C32 C33 C36 C28 3.1(5) . . . . ?
C32 C33 C36 C35 -177.0(4) . . . . ?
C32 C29 C28 P2 121.0(4) . . . . ?
C32 C29 C28 C36 2.8(4) . . . . ?
C28 P2 C37 C42 40.2(4) . . . . ?
C28 P2 C37 C38 -123.3(3) . . . . ?
C28 C29 C32 S3 179.3(3) . . . . ?
C28 C29 C32 C33 -1.1(5) . . . . ?
C28 C36 C35 C34 179.1(5) . . . . ?
C4 S1 C5 C6 178.1(5) . . . . ?
C4 S1 C5 C2 -0.1(4) . . . . ?
C4 C3 C2 C1 179.3(5) . . . . ?
C4 C3 C2 C5 1.2(6) . . . . ?
C35 C36 C28 P2 55.3(6) . . . . ?
C35 C36 C28 C29 176.7(5) . . . . ?
C31 S3 C32 C33 -179.1(5) . . . . ?
C31 S3 C32 C29 0.3(4) . . . . ?
C31 C30 C29 C32 1.0(6) . . . . ?
C31 C30 C29 C28 -179.1(5) . . . . ?
C11 C10 C15 C14 16.9(6) . . . . ?
C11 C10 C15 C24 -159.3(4) . . . . ?
C6 S2 C7 C8 0.8(4) . . . . ?
C6 C5 C2 C3 -179.4(4) . . . . ?
C6 C5 C2 C1 2.1(5) . . . . ?
C6 C9 C8 C7 1.0(6) . . . . ?
C1 P1 C10 C15 100.4(4) . . . . ?
C1 P1 C10 C11 -61.0(4) . . . . ?
C1 C9 C8 C7 -177.8(5) . . . . ?
C5 S1 C4 C3 0.8(4) . . . . ?
C5 C6 C9 C1 -3.0(5) . . . . ?
C5 C6 C9 C8 177.9(4) . . . . ?
C9 C6 C5 S1 -177.6(4) . . . . ?
C9 C6 C5 C2 0.6(5) . . . . ?
C9 C1 C2 C3 178.3(5) . . . . ?
C9 C1 C2 C5 -3.6(5) . . . . ?
C9 C8 C7 S2 -1.1(6) . . . . ?
C20 C13 C12 C11 -171.0(4) . . . . ?
C2 C3 C4 S1 -1.3(5) . . . . ?
C2 C1 C9 C6 4.0(5) . . . . ?
C2 C1 C9 C8 -177.3(6) . . . . ?
C34 S4 C33 C36 -1.0(4) . . . . ?
C34 S4 C33 C32 176.5(5) . . . . ?
C7 S2 C6 C5 -177.7(5) . . . . ?
C7 S2 C6 C9 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
