# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_av_kpl01
_database_code_depnum_ccdc_archive 'CCDC 2101221'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

_vrf_PLAT910_av_kpl01            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Obscured by the beamstop; removed from the data.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H32 K P S2'
_chemical_formula_sum            'C27 H32 K P S2'
_chemical_formula_weight         490.71

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0832(9)
_cell_length_b                   11.7679(14)
_cell_length_c                   14.3637(16)
_cell_angle_alpha                86.631(4)
_cell_angle_beta                 81.445(4)
_cell_angle_gamma                74.285(4)
_cell_volume                     1300.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      32.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.439
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7205
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77967
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.357
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9409
_reflns_number_gt                7441
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.5729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9409
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.61839(4) 0.66412(3) 0.66419(2) 0.01266(7) Uani 1 1 d . . . . .
S1 S 0.44966(4) 0.57406(3) 0.64648(2) 0.01744(7) Uani 1 1 d . . . . .
S2 S 0.83695(4) 0.62850(3) 0.57397(2) 0.01864(7) Uani 1 1 d . . . . .
K1 K 0.76601(4) 0.39853(3) 0.52135(2) 0.02032(7) Uani 1 1 d . . . . .
C1 C 0.67089(15) 0.63374(10) 0.78680(8) 0.0122(2) Uani 1 1 d . . . . .
C2 C 0.77425(15) 0.51931(10) 0.80834(8) 0.0134(2) Uani 1 1 d . . . . .
C3 C 0.82947(17) 0.49486(11) 0.89623(9) 0.0182(2) Uani 1 1 d . . . . .
H3 H 0.8996 0.4183 0.9091 0.022 Uiso 1 1 calc R U . . .
C4 C 0.78547(18) 0.57859(12) 0.96548(9) 0.0203(3) Uani 1 1 d . . . . .
H4 H 0.8282 0.5613 1.0243 0.024 Uiso 1 1 calc R U . . .
C5 C 0.67841(17) 0.68742(11) 0.94721(9) 0.0177(2) Uani 1 1 d . . . . .
H5 H 0.6453 0.7451 0.9949 0.021 Uiso 1 1 calc R U . . .
C6 C 0.61659(15) 0.71599(10) 0.86058(8) 0.0134(2) Uani 1 1 d . . . . .
C7 C 0.82248(15) 0.41175(10) 0.74846(8) 0.0130(2) Uani 1 1 d . . . . .
C8 C 0.70885(16) 0.33923(11) 0.75710(9) 0.0154(2) Uani 1 1 d . . . . .
C9 C 0.75953(18) 0.23257(11) 0.70998(9) 0.0186(2) Uani 1 1 d . . . . .
H9 H 0.6799 0.1856 0.7130 0.022 Uiso 1 1 calc R U . . .
C10 C 0.92372(18) 0.19292(11) 0.65859(9) 0.0191(2) Uani 1 1 d . . . . .
C11 C 1.03728(17) 0.26324(11) 0.65514(9) 0.0173(2) Uani 1 1 d . . . . .
H11 H 1.1504 0.2370 0.6210 0.021 Uiso 1 1 calc R U . . .
C12 C 0.99040(15) 0.37105(11) 0.70018(8) 0.0140(2) Uani 1 1 d . . . . .
C13 C 0.54067(17) 0.36884(12) 0.82247(10) 0.0204(2) Uani 1 1 d . . . . .
H13A H 0.4671 0.3202 0.8079 0.031 Uiso 1 1 calc R U . . .
H13B H 0.4811 0.4525 0.8145 0.031 Uiso 1 1 calc R U . . .
H13C H 0.5640 0.3532 0.8877 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9787(2) 0.07552(14) 0.61111(13) 0.0341(4) Uani 1 1 d . . . . .
H14A H 1.0551 0.0807 0.5522 0.051 Uiso 1 1 calc R U . . .
H14B H 0.8759 0.0541 0.5974 0.051 Uiso 1 1 calc R U . . .
H14C H 1.0409 0.0152 0.6527 0.051 Uiso 1 1 calc R U . . .
C15 C 1.12453(17) 0.43720(12) 0.70161(10) 0.0201(2) Uani 1 1 d . . . . .
H15A H 1.1736 0.4199 0.7609 0.030 Uiso 1 1 calc R U . . .
H15B H 1.0706 0.5222 0.6962 0.030 Uiso 1 1 calc R U . . .
H15C H 1.2171 0.4128 0.6487 0.030 Uiso 1 1 calc R U . . .
C16 C 0.48362(16) 0.83248(11) 0.86132(8) 0.0141(2) Uani 1 1 d . . . . .
C17 C 0.53102(17) 0.93792(11) 0.86391(9) 0.0158(2) Uani 1 1 d . . . . .
C18 C 0.40229(18) 1.04427(11) 0.87080(9) 0.0193(2) Uani 1 1 d . . . . .
H18 H 0.4350 1.1161 0.8697 0.023 Uiso 1 1 calc R U . . .
C19 C 0.22795(18) 1.04846(12) 0.87917(9) 0.0208(3) Uani 1 1 d . . . . .
C20 C 0.18311(17) 0.94269(12) 0.88064(10) 0.0202(2) Uani 1 1 d . . . . .
H20 H 0.0638 0.9442 0.8874 0.024 Uiso 1 1 calc R U . . .
C21 C 0.30702(16) 0.83461(11) 0.87259(9) 0.0171(2) Uani 1 1 d . . . . .
C22 C 0.71619(18) 0.94082(12) 0.86338(10) 0.0212(3) Uani 1 1 d . . . . .
H22A H 0.7380 1.0080 0.8246 0.032 Uiso 1 1 calc R U . . .
H22B H 0.7945 0.8673 0.8373 0.032 Uiso 1 1 calc R U . . .
H22C H 0.7366 0.9491 0.9279 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0908(2) 1.16418(13) 0.89085(11) 0.0287(3) Uani 1 1 d . . . . .
H23A H 0.0459 1.1763 0.9578 0.043 Uiso 1 1 calc R U . . .
H23B H -0.0042 1.1629 0.8561 0.043 Uiso 1 1 calc R U . . .
H23C H 0.1413 1.2287 0.8663 0.043 Uiso 1 1 calc R U . . .
C24 C 0.25094(18) 0.72203(13) 0.87782(11) 0.0237(3) Uani 1 1 d . . . . .
H24A H 0.1243 0.7405 0.8922 0.036 Uiso 1 1 calc R U . . .
H24B H 0.3035 0.6701 0.9274 0.036 Uiso 1 1 calc R U . . .
H24C H 0.2886 0.6823 0.8172 0.036 Uiso 1 1 calc R U . . .
C25 C 0.51533(18) 0.82275(11) 0.64558(9) 0.0183(2) Uani 1 1 d . . . . .
H25 H 0.4222 0.8506 0.6997 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6460(2) 0.89622(13) 0.63999(11) 0.0257(3) Uani 1 1 d . . . . .
H26A H 0.7216 0.8835 0.5794 0.038 Uiso 1 1 calc R U . . .
H26B H 0.7163 0.8723 0.6913 0.038 Uiso 1 1 calc R U . . .
H26C H 0.5838 0.9800 0.6456 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4324(2) 0.83982(14) 0.55495(11) 0.0275(3) Uani 1 1 d . . . . .
H27A H 0.3931 0.9243 0.5400 0.041 Uiso 1 1 calc R U . . .
H27B H 0.3330 0.8057 0.5636 0.041 Uiso 1 1 calc R U . . .
H27C H 0.5180 0.8003 0.5032 0.041 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 C25 1.8480(13) . ?
P1 C1 1.8644(12) . ?
P1 S2 1.9894(5) . ?
P1 S1 1.9915(5) . ?
P1 K1 3.6615(6) . ?
S1 K1 3.1320(5) 2_666 ?
S1 K1 3.2006(5) . ?
S2 K1 3.0714(5) . ?
S2 K1 3.2352(5) 2_766 ?
K1 S1 3.1319(5) 2_666 ?
K1 C10 3.1435(14) . ?
K1 C11 3.1683(14) . ?
K1 S2 3.2352(6) 2_766 ?
K1 C9 3.2479(14) . ?
K1 C12 3.3109(13) . ?
K1 C7 3.3786(13) . ?
K1 C8 3.4057(13) . ?
K1 K1 4.4298(7) 2_666 ?
C1 C6 1.4158(16) . ?
C1 C2 1.4233(16) . ?
C2 C3 1.3896(17) . ?
C2 C7 1.5015(16) . ?
C3 C4 1.3809(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3731(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3985(17) . ?
C5 H5 0.9500 . ?
C6 C16 1.4949(17) . ?
C7 C12 1.3998(16) . ?
C7 C8 1.4021(17) . ?
C8 C9 1.3930(18) . ?
C8 C13 1.5010(18) . ?
C9 C10 1.3920(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3867(19) . ?
C10 C14 1.5032(19) . ?
C11 C12 1.3910(17) . ?
C11 H11 0.9500 . ?
C12 C15 1.4992(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3982(17) . ?
C16 C21 1.4060(17) . ?
C17 C18 1.3919(18) . ?
C17 C22 1.5052(19) . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 C23 1.5051(19) . ?
C20 C21 1.3882(18) . ?
C20 H20 0.9500 . ?
C21 C24 1.5066(19) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.526(2) . ?
C25 C27 1.5297(19) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C25 P1 C1 110.96(6) . . ?
C25 P1 S2 105.22(5) . . ?
C1 P1 S2 109.48(4) . . ?
C25 P1 S1 108.21(5) . . ?
C1 P1 S1 107.48(4) . . ?
S2 P1 S1 115.49(2) . . ?
C25 P1 K1 136.90(4) . . ?
C1 P1 K1 112.04(4) . . ?
S2 P1 K1 57.018(14) . . ?
S1 P1 K1 60.737(15) . . ?
P1 S1 K1 126.736(18) . 2_666 ?
P1 S1 K1 86.387(17) . . ?
K1 S1 K1 88.772(13) 2_666 . ?
P1 S2 K1 90.072(16) . . ?
P1 S2 K1 162.562(19) . 2_766 ?
K1 S2 K1 103.145(13) . 2_766 ?
S2 K1 S1 114.224(14) . 2_666 ?
S2 K1 C10 109.68(3) . . ?
S1 K1 C10 136.06(3) 2_666 . ?
S2 K1 C11 87.61(3) . . ?
S1 K1 C11 155.76(3) 2_666 . ?
C10 K1 C11 25.38(3) . . ?
S2 K1 S1 64.888(12) . . ?
S1 K1 S1 91.228(13) 2_666 . ?
C10 K1 S1 105.87(3) . . ?
C11 K1 S1 108.35(3) . . ?
S2 K1 S2 76.855(13) . 2_766 ?
S1 K1 S2 105.707(14) 2_666 2_766 ?
C10 K1 S2 85.55(3) . 2_766 ?
C11 K1 S2 67.62(3) . 2_766 ?
S1 K1 S2 141.734(14) . 2_766 ?
S2 K1 C9 107.75(3) . . ?
S1 K1 C9 129.78(3) 2_666 . ?
C10 K1 C9 25.09(3) . . ?
C11 K1 C9 43.55(3) . . ?
S1 K1 C9 82.42(3) . . ?
S2 K1 C9 109.68(3) 2_766 . ?
S2 K1 C12 65.59(2) . . ?
S1 K1 C12 179.41(2) 2_666 . ?
C10 K1 C12 44.10(3) . . ?
C11 K1 C12 24.67(3) . . ?
S1 K1 C12 88.19(2) . . ?
S2 K1 C12 74.82(2) 2_766 . ?
C9 K1 C12 50.05(3) . . ?
S2 K1 C7 65.14(2) . . ?
S1 K1 C7 155.29(2) 2_666 . ?
C10 K1 C7 50.91(3) . . ?
C11 K1 C7 43.04(3) . . ?
S1 K1 C7 65.65(2) . . ?
S2 K1 C7 98.23(2) 2_766 . ?
C9 K1 C7 42.62(3) . . ?
C12 K1 C7 24.13(3) . . ?
S2 K1 C8 86.15(2) . . ?
S1 K1 C8 137.33(2) 2_666 . ?
C10 K1 C8 43.38(3) . . ?
C11 K1 C8 49.79(3) . . ?
S1 K1 C8 62.83(2) . . ?
S2 K1 C8 115.60(2) 2_766 . ?
C9 K1 C8 24.02(3) . . ?
C12 K1 C8 42.22(3) . . ?
C7 K1 C8 23.85(3) . . ?
S2 K1 P1 32.911(9) . . ?
S1 K1 P1 110.124(13) 2_666 . ?
C10 K1 P1 105.46(3) . . ?
C11 K1 P1 93.91(3) . . ?
S1 K1 P1 32.876(9) . . ?
S2 K1 P1 109.123(13) 2_766 . ?
C9 K1 P1 90.63(3) . . ?
C12 K1 P1 69.40(2) . . ?
C7 K1 P1 54.70(2) . . ?
C8 K1 P1 66.62(2) . . ?
S2 K1 K1 89.053(14) . 2_666 ?
S1 K1 K1 46.248(9) 2_666 2_666 ?
C10 K1 K1 134.97(3) . 2_666 ?
C11 K1 K1 150.71(3) . 2_666 ?
S1 K1 K1 44.980(9) . 2_666 ?
S2 K1 K1 139.347(15) 2_766 2_666 ?
C9 K1 K1 110.92(3) . 2_666 ?
C12 K1 K1 133.17(2) . 2_666 ?
C7 K1 K1 110.15(2) . 2_666 ?
C8 K1 K1 100.95(2) . 2_666 ?
P1 K1 K1 68.682(10) . 2_666 ?
C6 C1 C2 117.10(10) . . ?
C6 C1 P1 125.10(9) . . ?
C2 C1 P1 117.80(9) . . ?
C3 C2 C1 120.21(11) . . ?
C3 C2 C7 112.38(10) . . ?
C1 C2 C7 127.18(10) . . ?
C4 C3 C2 121.96(12) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 118.33(12) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 122.02(12) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.07(11) . . ?
C5 C6 C16 112.48(10) . . ?
C1 C6 C16 127.25(11) . . ?
C12 C7 C8 119.54(11) . . ?
C12 C7 C2 120.85(11) . . ?
C8 C7 C2 118.32(10) . . ?
C12 C7 K1 75.23(7) . . ?
C8 C7 K1 79.16(7) . . ?
C2 C7 K1 127.45(7) . . ?
C9 C8 C7 119.22(11) . . ?
C9 C8 C13 119.14(11) . . ?
C7 C8 C13 121.43(11) . . ?
C9 C8 K1 71.63(7) . . ?
C7 C8 K1 76.99(7) . . ?
C13 C8 K1 126.76(8) . . ?
C10 C9 C8 121.75(12) . . ?
C10 C9 K1 73.26(8) . . ?
C8 C9 K1 84.35(8) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
K1 C9 H9 113.4 . . ?
C11 C10 C9 117.97(12) . . ?
C11 C10 C14 120.91(13) . . ?
C9 C10 C14 121.08(13) . . ?
C11 C10 K1 78.31(8) . . ?
C9 C10 K1 81.65(8) . . ?
C14 C10 K1 111.54(10) . . ?
C10 C11 C12 121.90(12) . . ?
C10 C11 K1 76.31(8) . . ?
C12 C11 K1 83.42(8) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
K1 C11 H11 111.2 . . ?
C11 C12 C7 119.38(11) . . ?
C11 C12 C15 119.19(11) . . ?
C7 C12 C15 121.29(11) . . ?
C11 C12 K1 71.92(7) . . ?
C7 C12 K1 80.64(7) . . ?
C15 C12 K1 121.48(8) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.69(11) . . ?
C17 C16 C6 120.76(11) . . ?
C21 C16 C6 118.97(11) . . ?
C18 C17 C16 119.15(12) . . ?
C18 C17 C22 118.35(12) . . ?
C16 C17 C22 122.46(12) . . ?
C19 C18 C17 121.91(12) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 118.08(12) . . ?
C18 C19 C23 120.91(14) . . ?
C20 C19 C23 120.96(14) . . ?
C19 C20 C21 122.06(13) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 118.97(12) . . ?
C20 C21 C24 119.86(12) . . ?
C16 C21 C24 121.15(12) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 109.84(12) . . ?
C26 C25 P1 111.64(10) . . ?
C27 C25 P1 109.40(9) . . ?
C26 C25 H25 108.6 . . ?
C27 C25 H25 108.6 . . ?
P1 C25 H25 108.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C25 P1 C1 C6 9.03(12) . . . . ?
S2 P1 C1 C6 124.74(10) . . . . ?
S1 P1 C1 C6 -109.10(10) . . . . ?
K1 P1 C1 C6 -173.93(9) . . . . ?
C25 P1 C1 C2 -170.66(9) . . . . ?
S2 P1 C1 C2 -54.95(10) . . . . ?
S1 P1 C1 C2 71.21(9) . . . . ?
K1 P1 C1 C2 6.38(10) . . . . ?
C6 C1 C2 C3 -5.13(17) . . . . ?
P1 C1 C2 C3 174.59(10) . . . . ?
C6 C1 C2 C7 168.95(11) . . . . ?
P1 C1 C2 C7 -11.33(16) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C7 C2 C3 C4 -174.12(12) . . . . ?
C2 C3 C4 C5 2.5(2) . . . . ?
C3 C4 C5 C6 -1.4(2) . . . . ?
C4 C5 C6 C1 -3.2(2) . . . . ?
C4 C5 C6 C16 172.09(12) . . . . ?
C2 C1 C6 C5 6.26(17) . . . . ?
P1 C1 C6 C5 -173.43(10) . . . . ?
C2 C1 C6 C16 -168.21(11) . . . . ?
P1 C1 C6 C16 12.10(18) . . . . ?
C3 C2 C7 C12 -79.96(15) . . . . ?
C1 C2 C7 C12 105.58(15) . . . . ?
C3 C2 C7 C8 87.01(14) . . . . ?
C1 C2 C7 C8 -87.46(15) . . . . ?
C3 C2 C7 K1 -174.74(8) . . . . ?
C1 C2 C7 K1 10.79(17) . . . . ?
C12 C7 C8 C9 -5.98(18) . . . . ?
C2 C7 C8 C9 -173.12(11) . . . . ?
K1 C7 C8 C9 60.01(11) . . . . ?
C12 C7 C8 C13 168.66(12) . . . . ?
C2 C7 C8 C13 1.52(18) . . . . ?
K1 C7 C8 C13 -125.35(11) . . . . ?
C12 C7 C8 K1 -65.99(10) . . . . ?
C2 C7 C8 K1 126.87(10) . . . . ?
C7 C8 C9 C10 3.5(2) . . . . ?
C13 C8 C9 C10 -171.22(12) . . . . ?
K1 C8 C9 C10 66.32(12) . . . . ?
C7 C8 C9 K1 -62.77(11) . . . . ?
C13 C8 C9 K1 122.47(11) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
K1 C9 C10 C11 71.96(11) . . . . ?
C8 C9 C10 C14 177.71(14) . . . . ?
K1 C9 C10 C14 -110.17(14) . . . . ?
C8 C9 C10 K1 -72.12(12) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C14 C10 C11 C12 -178.65(14) . . . . ?
K1 C10 C11 C12 73.10(12) . . . . ?
C9 C10 C11 K1 -73.88(12) . . . . ?
C14 C10 C11 K1 108.25(14) . . . . ?
C10 C11 C12 C7 -1.70(19) . . . . ?
K1 C11 C12 C7 67.66(11) . . . . ?
C10 C11 C12 C15 174.10(12) . . . . ?
K1 C11 C12 C15 -116.54(11) . . . . ?
C10 C11 C12 K1 -69.36(12) . . . . ?
C8 C7 C12 C11 5.09(18) . . . . ?
C2 C7 C12 C11 171.89(11) . . . . ?
K1 C7 C12 C11 -63.01(11) . . . . ?
C8 C7 C12 C15 -170.62(12) . . . . ?
C2 C7 C12 C15 -3.82(18) . . . . ?
K1 C7 C12 C15 121.28(11) . . . . ?
C8 C7 C12 K1 68.10(11) . . . . ?
C2 C7 C12 K1 -125.09(10) . . . . ?
C5 C6 C16 C17 71.22(15) . . . . ?
C1 C6 C16 C17 -113.96(14) . . . . ?
C5 C6 C16 C21 -100.00(14) . . . . ?
C1 C6 C16 C21 74.82(16) . . . . ?
C21 C16 C17 C18 -4.64(18) . . . . ?
C6 C16 C17 C18 -175.80(11) . . . . ?
C21 C16 C17 C22 172.89(12) . . . . ?
C6 C16 C17 C22 1.73(18) . . . . ?
C16 C17 C18 C19 2.79(19) . . . . ?
C22 C17 C18 C19 -174.84(12) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C17 C18 C19 C23 177.25(12) . . . . ?
C18 C19 C20 C21 -1.0(2) . . . . ?
C23 C19 C20 C21 -178.21(13) . . . . ?
C19 C20 C21 C16 -0.9(2) . . . . ?
C19 C20 C21 C24 177.99(13) . . . . ?
C17 C16 C21 C20 3.72(18) . . . . ?
C6 C16 C21 C20 175.04(11) . . . . ?
C17 C16 C21 C24 -175.14(12) . . . . ?
C6 C16 C21 C24 -3.82(18) . . . . ?
C1 P1 C25 C26 72.74(10) . . . . ?
S2 P1 C25 C26 -45.58(10) . . . . ?
S1 P1 C25 C26 -169.57(8) . . . . ?
K1 P1 C25 C26 -103.24(10) . . . . ?
C1 P1 C25 C27 -165.47(10) . . . . ?
S2 P1 C25 C27 76.21(10) . . . . ?
S1 P1 C25 C27 -47.78(11) . . . . ?
K1 P1 C25 C27 18.55(14) . . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_ls_kpl10
_database_code_depnum_ccdc_archive 'CCDC 2101222'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H42 P2 S2'
_chemical_formula_sum            'C39 H42 P2 S2'
_chemical_formula_weight         636.78

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'

#==============================================================================

# CRYSTAL DATA

_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'

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

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

_cell_length_a                   9.0993(7)
_cell_length_b                   11.0707(9)
_cell_length_c                   34.352(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3460.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4108
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      22.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.273
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42789
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.186
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10052
_reflns_number_gt                7477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+1.5762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.19(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10052
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
S1 S 0.35403(12) 0.41557(9) 0.59011(3) 0.0234(2) Uani 1 1 d . . . . .
S2 S 0.50586(12) 0.14762(10) 0.62046(3) 0.0288(2) Uani 1 1 d . . . . .
P1 P 0.36801(12) 0.47309(9) 0.64919(3) 0.0212(2) Uani 1 1 d . . . . .
P2 P 0.33145(11) 0.22947(9) 0.60103(3) 0.0208(2) Uani 1 1 d . . . . .
C1 C 0.2925(4) 0.6284(3) 0.64893(12) 0.0220(8) Uani 1 1 d . . . . .
C2 C 0.2600(5) 0.7052(4) 0.61727(13) 0.0268(9) Uani 1 1 d . . . . .
C3 C 0.2017(6) 0.8198(4) 0.62500(15) 0.0375(11) Uani 1 1 d . . . . .
H3 H 0.1779 0.8712 0.6038 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1777(6) 0.8603(4) 0.66241(15) 0.0429(12) Uani 1 1 d . . . . .
H4 H 0.1416 0.9396 0.6668 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2068(6) 0.7839(4) 0.69356(14) 0.0356(11) Uani 1 1 d . . . . .
H5 H 0.1886 0.8108 0.7194 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2626(5) 0.6681(4) 0.68727(12) 0.0245(9) Uani 1 1 d . . . . .
C7 C 0.2809(5) 0.6731(4) 0.57530(12) 0.0259(9) Uani 1 1 d . . . . .
C8 C 0.1656(5) 0.6191(4) 0.55429(12) 0.0295(9) Uani 1 1 d . . . . .
C9 C 0.1900(5) 0.5857(4) 0.51563(13) 0.0324(10) Uani 1 1 d . . . . .
H9 H 0.1129 0.5481 0.5015 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3233(6) 0.6058(4) 0.49727(13) 0.0352(11) Uani 1 1 d . . . . .
C11 C 0.4317(5) 0.6666(4) 0.51790(14) 0.0341(10) Uani 1 1 d . . . . .
H11 H 0.5215 0.6854 0.5052 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4135(5) 0.7009(4) 0.55654(13) 0.0281(9) Uani 1 1 d . . . . .
C13 C 0.0225(5) 0.5904(5) 0.57378(15) 0.0395(11) Uani 1 1 d . . . . .
H13A H -0.0219 0.6651 0.5836 0.059 Uiso 1 1 calc R U . . .
H13B H 0.0399 0.5349 0.5955 0.059 Uiso 1 1 calc R U . . .
H13C H -0.0440 0.5524 0.5550 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3534(7) 0.5595(5) 0.45643(14) 0.0503(15) Uani 1 1 d . . . . .
H14A H 0.2639 0.5228 0.4458 0.075 Uiso 1 1 calc R U . . .
H14B H 0.4318 0.4988 0.4573 0.075 Uiso 1 1 calc R U . . .
H14C H 0.3839 0.6268 0.4398 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5351(5) 0.7665(4) 0.57766(15) 0.0379(11) Uani 1 1 d . . . . .
H15A H 0.6286 0.7523 0.5642 0.057 Uiso 1 1 calc R U . . .
H15B H 0.5418 0.7364 0.6044 0.057 Uiso 1 1 calc R U . . .
H15C H 0.5140 0.8532 0.5780 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2791(5) 0.5882(4) 0.72251(12) 0.0236(8) Uani 1 1 d . . . . .
C17 C 0.3969(5) 0.6000(4) 0.74840(12) 0.0265(9) Uani 1 1 d . . . . .
C18 C 0.3999(5) 0.5288(5) 0.78183(12) 0.0315(10) Uani 1 1 d . . . . .
H18 H 0.4806 0.5360 0.7992 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2886(6) 0.4479(4) 0.79038(13) 0.0322(10) Uani 1 1 d . . . . .
C20 C 0.1722(5) 0.4373(4) 0.76453(13) 0.0301(9) Uani 1 1 d . . . . .
H20 H 0.0960 0.3812 0.7701 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1637(5) 0.5064(4) 0.73059(12) 0.0248(8) Uani 1 1 d . . . . .
C22 C 0.5219(5) 0.6878(5) 0.74132(14) 0.0388(12) Uani 1 1 d . . . . .
H22A H 0.6102 0.6430 0.7337 0.058 Uiso 1 1 calc R U . . .
H22B H 0.5417 0.7333 0.7652 0.058 Uiso 1 1 calc R U . . .
H22C H 0.4946 0.7439 0.7205 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2898(7) 0.3770(5) 0.82812(14) 0.0491(14) Uani 1 1 d . . . . .
H23A H 0.2348 0.3017 0.8247 0.074 Uiso 1 1 calc R U . . .
H23B H 0.2441 0.4252 0.8488 0.074 Uiso 1 1 calc R U . . .
H23C H 0.3915 0.3582 0.8353 0.074 Uiso 1 1 calc R U . . .
C24 C 0.0331(5) 0.4956(4) 0.70412(14) 0.0346(11) Uani 1 1 d . . . . .
H24A H -0.0052 0.5764 0.6983 0.052 Uiso 1 1 calc R U . . .
H24B H -0.0434 0.4477 0.7169 0.052 Uiso 1 1 calc R U . . .
H24C H 0.0627 0.4558 0.6799 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5687(5) 0.5016(4) 0.65829(12) 0.0269(9) Uani 1 1 d . . . . .
H25 H 0.5788 0.5858 0.6685 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6174(5) 0.4152(5) 0.69054(13) 0.0345(10) Uani 1 1 d . . . . .
H26A H 0.6101 0.3317 0.6812 0.052 Uiso 1 1 calc R U . . .
H26B H 0.5539 0.4257 0.7133 0.052 Uiso 1 1 calc R U . . .
H26C H 0.7194 0.4327 0.6977 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6702(5) 0.4893(4) 0.62312(13) 0.0341(10) Uani 1 1 d . . . . .
H27A H 0.6336 0.5401 0.6018 0.051 Uiso 1 1 calc R U . . .
H27B H 0.6726 0.4048 0.6146 0.051 Uiso 1 1 calc R U . . .
H27C H 0.7696 0.5152 0.6303 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1742(5) 0.2107(3) 0.63267(12) 0.0241(8) Uani 1 1 d . . . . .
C29 C 0.1958(5) 0.1912(4) 0.67210(12) 0.0283(9) Uani 1 1 d . . . . .
H29 H 0.2929 0.1869 0.6821 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0772(6) 0.1779(4) 0.69717(15) 0.0363(11) Uani 1 1 d . . . . .
H30 H 0.0933 0.1647 0.7242 0.044 Uiso 1 1 calc R U . . .
C31 C -0.0650(6) 0.1841(4) 0.68269(17) 0.0417(13) Uani 1 1 d . . . . .
H31 H -0.1465 0.1753 0.6997 0.050 Uiso 1 1 calc R U . . .
C32 C -0.0871(5) 0.2030(5) 0.64398(18) 0.0434(13) Uani 1 1 d . . . . .
H32 H -0.1847 0.2065 0.6342 0.052 Uiso 1 1 calc R U . . .
C33 C 0.0306(5) 0.2173(4) 0.61839(14) 0.0343(10) Uani 1 1 d . . . . .
H33 H 0.0133 0.2314 0.5915 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2744(5) 0.1769(4) 0.55344(12) 0.0245(9) Uani 1 1 d . . . . .
C35 C 0.3043(5) 0.0569(4) 0.54405(13) 0.0287(9) Uani 1 1 d . . . . .
H35 H 0.3583 0.0075 0.5615 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2542(6) 0.0103(5) 0.50892(14) 0.0370(11) Uani 1 1 d . . . . .
H36 H 0.2731 -0.0718 0.5027 0.044 Uiso 1 1 calc R U . . .
C37 C 0.1783(7) 0.0809(5) 0.48321(14) 0.0442(12) Uani 1 1 d . . . . .
H37 H 0.1451 0.0479 0.4592 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1501(7) 0.2000(5) 0.49218(14) 0.0481(14) Uani 1 1 d . . . . .
H38 H 0.0986 0.2494 0.4742 0.058 Uiso 1 1 calc R U . . .
C39 C 0.1964(6) 0.2478(4) 0.52719(14) 0.0391(12) Uani 1 1 d . . . . .
H39 H 0.1747 0.3295 0.5334 0.047 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
S1 P2 2.1042(14) . ?
S1 P1 2.1310(14) . ?
S2 P2 1.9457(15) . ?
P1 C1 1.851(4) . ?
P1 C25 1.879(4) . ?
P2 C28 1.809(4) . ?
P2 C34 1.811(4) . ?
C1 C2 1.412(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.401(6) . ?
C2 C7 1.497(6) . ?
C3 C4 1.378(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C6 C16 1.507(6) . ?
C7 C12 1.402(6) . ?
C7 C8 1.407(6) . ?
C8 C9 1.396(6) . ?
C8 C13 1.498(7) . ?
C9 C10 1.385(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(7) . ?
C10 C14 1.519(6) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C15 1.509(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.399(6) . ?
C16 C21 1.414(6) . ?
C17 C18 1.393(6) . ?
C17 C22 1.516(6) . ?
C18 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(7) . ?
C19 C23 1.516(6) . ?
C20 C21 1.397(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.501(6) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.527(6) . ?
C25 C26 1.530(6) . ?
C25 H25 1.0000 . ?
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 1.385(6) . ?
C28 C33 1.398(6) . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.361(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.390(6) . ?
C34 C35 1.393(6) . ?
C35 C36 1.389(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.366(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(6) . ?
C38 H38 0.9500 . ?
C39 H39 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
P2 S1 P1 97.39(5) . . ?
C1 P1 C25 101.85(19) . . ?
C1 P1 S1 104.53(14) . . ?
C25 P1 S1 105.46(14) . . ?
C28 P2 C34 106.2(2) . . ?
C28 P2 S2 112.67(15) . . ?
C34 P2 S2 113.19(15) . . ?
C28 P2 S1 107.28(13) . . ?
C34 P2 S1 100.46(14) . . ?
S2 P2 S1 115.95(7) . . ?
C2 C1 C6 119.3(4) . . ?
C2 C1 P1 129.8(3) . . ?
C6 C1 P1 110.8(3) . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 C7 116.5(4) . . ?
C1 C2 C7 124.9(4) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 C16 116.8(4) . . ?
C1 C6 C16 123.1(4) . . ?
C12 C7 C8 120.0(4) . . ?
C12 C7 C2 120.0(4) . . ?
C8 C7 C2 120.0(4) . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 C13 120.5(4) . . ?
C7 C8 C13 120.6(4) . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 117.9(4) . . ?
C9 C10 C14 121.6(5) . . ?
C11 C10 C14 120.5(5) . . ?
C10 C11 C12 122.4(4) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 118.7(4) . . ?
C11 C12 C15 120.2(4) . . ?
C7 C12 C15 121.0(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.3(4) . . ?
C17 C16 C6 122.2(4) . . ?
C21 C16 C6 117.3(4) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 C22 118.7(4) . . ?
C16 C17 C22 122.2(4) . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 C23 120.8(5) . . ?
C20 C19 C23 120.6(5) . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 118.2(4) . . ?
C20 C21 C24 120.4(4) . . ?
C16 C21 C24 121.3(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.0(4) . . ?
C27 C25 P1 116.2(3) . . ?
C26 C25 P1 107.3(3) . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
P1 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.9(4) . . ?
C29 C28 P2 119.6(3) . . ?
C33 C28 P2 121.5(3) . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 121.3(5) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 119.4(4) . . ?
C32 C33 H33 120.3 . . ?
C28 C33 H33 120.3 . . ?
C39 C34 C35 119.2(4) . . ?
C39 C34 P2 123.4(3) . . ?
C35 C34 P2 117.3(3) . . ?
C36 C35 C34 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.8(5) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.3(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.3(5) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?

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
C25 P1 C1 C2 97.6(4) . . . . ?
S1 P1 C1 C2 -12.0(4) . . . . ?
C25 P1 C1 C6 -84.2(3) . . . . ?
S1 P1 C1 C6 166.2(3) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
P1 C1 C2 C3 179.4(4) . . . . ?
C6 C1 C2 C7 -177.7(4) . . . . ?
P1 C1 C2 C7 0.4(6) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C7 C2 C3 C4 -179.8(5) . . . . ?
C2 C3 C4 C5 -2.5(8) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
C4 C5 C6 C16 -175.1(5) . . . . ?
C2 C1 C6 C5 -2.4(6) . . . . ?
P1 C1 C6 C5 179.1(4) . . . . ?
C2 C1 C6 C16 173.6(4) . . . . ?
P1 C1 C6 C16 -4.8(5) . . . . ?
C3 C2 C7 C12 89.4(5) . . . . ?
C1 C2 C7 C12 -91.6(5) . . . . ?
C3 C2 C7 C8 -88.2(5) . . . . ?
C1 C2 C7 C8 90.8(5) . . . . ?
C12 C7 C8 C9 4.9(6) . . . . ?
C2 C7 C8 C9 -177.5(4) . . . . ?
C12 C7 C8 C13 -179.1(4) . . . . ?
C2 C7 C8 C13 -1.5(6) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C13 C8 C9 C10 -177.0(4) . . . . ?
C8 C9 C10 C11 -3.3(7) . . . . ?
C8 C9 C10 C14 174.6(4) . . . . ?
C9 C10 C11 C12 3.8(7) . . . . ?
C14 C10 C11 C12 -174.1(4) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C10 C11 C12 C15 179.8(4) . . . . ?
C8 C7 C12 C11 -4.5(6) . . . . ?
C2 C7 C12 C11 177.9(4) . . . . ?
C8 C7 C12 C15 175.8(4) . . . . ?
C2 C7 C12 C15 -1.8(6) . . . . ?
C5 C6 C16 C17 -78.9(6) . . . . ?
C1 C6 C16 C17 104.9(5) . . . . ?
C5 C6 C16 C21 95.8(5) . . . . ?
C1 C6 C16 C21 -80.4(5) . . . . ?
C21 C16 C17 C18 1.0(6) . . . . ?
C6 C16 C17 C18 175.6(4) . . . . ?
C21 C16 C17 C22 -179.0(4) . . . . ?
C6 C16 C17 C22 -4.4(6) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C22 C17 C18 C19 179.1(4) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C17 C18 C19 C23 -176.3(4) . . . . ?
C18 C19 C20 C21 -0.7(7) . . . . ?
C23 C19 C20 C21 176.3(4) . . . . ?
C19 C20 C21 C16 0.9(6) . . . . ?
C19 C20 C21 C24 -177.7(4) . . . . ?
C17 C16 C21 C20 -1.0(6) . . . . ?
C6 C16 C21 C20 -175.8(4) . . . . ?
C17 C16 C21 C24 177.5(4) . . . . ?
C6 C16 C21 C24 2.7(6) . . . . ?
C1 P1 C25 C27 -104.0(3) . . . . ?
S1 P1 C25 C27 4.9(4) . . . . ?
C1 P1 C25 C26 132.5(3) . . . . ?
S1 P1 C25 C26 -118.6(3) . . . . ?
C34 P2 C28 C29 151.7(3) . . . . ?
S2 P2 C28 C29 27.3(4) . . . . ?
S1 P2 C28 C29 -101.5(3) . . . . ?
C34 P2 C28 C33 -29.4(4) . . . . ?
S2 P2 C28 C33 -153.8(3) . . . . ?
S1 P2 C28 C33 77.4(4) . . . . ?
C33 C28 C29 C30 0.2(7) . . . . ?
P2 C28 C29 C30 179.2(3) . . . . ?
C28 C29 C30 C31 0.0(7) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
C31 C32 C33 C28 0.8(8) . . . . ?
C29 C28 C33 C32 -0.6(7) . . . . ?
P2 C28 C33 C32 -179.6(4) . . . . ?
C28 P2 C34 C39 82.6(4) . . . . ?
S2 P2 C34 C39 -153.3(4) . . . . ?
S1 P2 C34 C39 -29.0(4) . . . . ?
C28 P2 C34 C35 -93.7(4) . . . . ?
S2 P2 C34 C35 30.4(4) . . . . ?
S1 P2 C34 C35 154.7(3) . . . . ?
C39 C34 C35 C36 -0.6(7) . . . . ?
P2 C34 C35 C36 175.9(3) . . . . ?
C34 C35 C36 C37 1.0(7) . . . . ?
C35 C36 C37 C38 -0.3(8) . . . . ?
C36 C37 C38 C39 -0.9(9) . . . . ?
C37 C38 C39 C34 1.3(9) . . . . ?
C35 C34 C39 C38 -0.5(8) . . . . ?
P2 C34 C39 C38 -176.8(4) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_is_kpl02
_database_code_depnum_ccdc_archive 'CCDC 2101224'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_is_kpl02            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check 
RESPONSE: No systematic error.
;
_vrf_PLAT990_is_kpl02            
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: Noticed.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C30 H38.50 K O P Se2, 0.5(C4 H8 O), 0.25(C4 H10 O2)'
_chemical_formula_sum            'C30 H38.50 K O P Se2'
_chemical_formula_weight         643.10

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'
K K 0.2009 0.2494 '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'
Se Se -0.0929 2.2259 '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'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   8.9206(7)
_cell_length_b                   17.3366(14)
_cell_length_c                   37.912(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.786(2)
_cell_angle_gamma                90
_cell_volume                     5856.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9473
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      32.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             2628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.743
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97852
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17065
_reflns_number_gt                15002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.019 0.000 0.000 514 138 ' '
2 -0.021 0.500 0.500 514 138 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains four THF and two DME molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+30.2072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17065
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Se1 Se 0.45091(4) 0.37249(2) 0.31981(2) 0.01524(7) Uani 1 1 d . . . . .
Se2 Se 0.68763(4) 0.21344(2) 0.29714(2) 0.01406(7) Uani 1 1 d . . . . .
Se3 Se 0.54245(3) 0.22283(2) 0.18288(2) 0.01520(7) Uani 1 1 d . . . . .
Se4 Se 0.30451(4) 0.38253(2) 0.20434(2) 0.01415(7) Uani 1 1 d . . . . .
K1 K 0.34959(8) 0.22688(5) 0.25331(2) 0.01941(14) Uani 1 1 d . . . . .
K2 K 0.64141(8) 0.36965(5) 0.24877(2) 0.01943(14) Uani 1 1 d . . . . .
P1 P 0.59410(9) 0.27967(4) 0.33922(2) 0.01064(14) Uani 1 1 d . . . . .
P2 P 0.39936(8) 0.31513(5) 0.16276(2) 0.01042(14) Uani 1 1 d . . . . .
C1 C 0.7455(3) 0.31751(18) 0.37072(8) 0.0131(5) Uani 1 1 d . . . . .
C2 C 0.8262(4) 0.38429(19) 0.36059(8) 0.0153(6) Uani 1 1 d . . . . .
C3 C 0.9215(5) 0.4224(2) 0.38536(10) 0.0271(8) Uani 1 1 d . . . . .
H3 H 0.9705 0.4683 0.3786 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9461(5) 0.3950(3) 0.41938(11) 0.0344(10) Uani 1 1 d . . . . .
H4 H 1.0065 0.4231 0.4363 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8807(5) 0.3256(2) 0.42829(10) 0.0295(9) Uani 1 1 d . . . . .
H5 H 0.9033 0.3043 0.4510 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7823(4) 0.2857(2) 0.40482(8) 0.0170(6) Uani 1 1 d . . . . .
C7 C 0.7386(4) 0.2075(2) 0.41880(8) 0.0167(6) Uani 1 1 d . . . . .
C8 C 0.6485(4) 0.2009(2) 0.44837(9) 0.0197(7) Uani 1 1 d . . . . .
C9 C 0.6175(4) 0.1273(2) 0.46156(9) 0.0219(7) Uani 1 1 d . . . . .
H9 H 0.5538 0.1229 0.4808 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6767(4) 0.0608(2) 0.44745(9) 0.0207(7) Uani 1 1 d . . . . .
C11 C 0.7726(4) 0.0690(2) 0.41958(9) 0.0206(7) Uani 1 1 d . . . . .
H11 H 0.8168 0.0241 0.4101 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8056(4) 0.1407(2) 0.40531(9) 0.0179(6) Uani 1 1 d . . . . .
C13 C 0.5902(5) 0.2703(2) 0.46778(10) 0.0288(8) Uani 1 1 d . . . . .
H13A H 0.4847 0.2619 0.4729 0.043 Uiso 1 1 calc R U . . .
H13B H 0.5985 0.3164 0.4530 0.043 Uiso 1 1 calc R U . . .
H13C H 0.6495 0.2775 0.4900 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6439(5) -0.0180(2) 0.46235(11) 0.0283(8) Uani 1 1 d . . . . .
H14A H 0.7189 -0.0549 0.4547 0.042 Uiso 1 1 calc R U . . .
H14B H 0.5437 -0.0347 0.4538 0.042 Uiso 1 1 calc R U . . .
H14C H 0.6478 -0.0153 0.4882 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9179(4) 0.1449(2) 0.37685(10) 0.0246(7) Uani 1 1 d . . . . .
H15A H 0.9742 0.0964 0.3763 0.037 Uiso 1 1 calc R U . . .
H15B H 0.9874 0.1877 0.3819 0.037 Uiso 1 1 calc R U . . .
H15C H 0.8649 0.1532 0.3539 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8397(3) 0.41509(18) 0.32360(8) 0.0126(5) Uani 1 1 d . . . . .
C17 C 0.9453(3) 0.37812(17) 0.30268(8) 0.0121(5) Uani 1 1 d . . . . .
C18 C 0.9777(4) 0.41021(18) 0.26987(9) 0.0147(6) Uani 1 1 d . . . . .
H18 H 1.0589 0.3864 0.2562 0.018 Uiso 1 1 calc R U . . .
C19 C 0.9122(3) 0.47887(19) 0.25759(9) 0.0150(6) Uani 1 1 d . . . . .
C20 C 0.8142(4) 0.51689(18) 0.27967(9) 0.0157(6) Uani 1 1 d . . . . .
H20 H 0.7764 0.5693 0.2727 0.019 Uiso 1 1 calc R U . . .
C21 C 0.7786(4) 0.48701(18) 0.31255(9) 0.0143(6) Uani 1 1 d . . . . .
C22 C 1.0343(4) 0.30960(19) 0.31571(9) 0.0171(6) Uani 1 1 d . . . . .
H22A H 1.1216 0.3271 0.3303 0.026 Uiso 1 1 calc R U . . .
H22B H 1.0683 0.2802 0.2955 0.026 Uiso 1 1 calc R U . . .
H22C H 0.9713 0.2767 0.3299 0.026 Uiso 1 1 calc R U . . .
C23 C 0.9506(4) 0.5117(2) 0.22248(9) 0.0208(7) Uani 1 1 d . . . . .
H23A H 1.0361 0.5469 0.2257 0.031 Uiso 1 1 calc R U . . .
H23B H 0.8640 0.5399 0.2121 0.031 Uiso 1 1 calc R U . . .
H23C H 0.9769 0.4696 0.2066 0.031 Uiso 1 1 calc R U . . .
C24 C 0.6827(4) 0.5347(2) 0.33615(10) 0.0208(7) Uani 1 1 d . . . . .
H24A H 0.7458 0.5726 0.3490 0.031 Uiso 1 1 calc R U . . .
H24B H 0.6352 0.5008 0.3530 0.031 Uiso 1 1 calc R U . . .
H24C H 0.6050 0.5615 0.3217 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4706(4) 0.21502(19) 0.36416(8) 0.0146(6) Uani 1 1 d . . . . .
H25 H 0.5350 0.1762 0.3772 0.017 Uiso 1 1 calc R U . . .
C26 C 0.3836(4) 0.2604(2) 0.39102(9) 0.0228(7) Uani 1 1 d . . . . .
H26A H 0.3410 0.2246 0.4079 0.034 Uiso 1 1 calc R U . . .
H26B H 0.3024 0.2893 0.3787 0.034 Uiso 1 1 calc R U . . .
H26C H 0.4515 0.2964 0.4037 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3606(4) 0.1720(2) 0.33886(9) 0.0176(6) Uani 1 1 d . . . . .
H27A H 0.2975 0.1377 0.3524 0.026 Uiso 1 1 calc R U . . .
H27B H 0.4168 0.1413 0.3223 0.026 Uiso 1 1 calc R U . . .
H27C H 0.2970 0.2093 0.3257 0.026 Uiso 1 1 calc R U . . .
C28 C 0.2483(3) 0.27646(18) 0.13129(8) 0.0120(5) Uani 1 1 d . . . . .
C29 C 0.2103(4) 0.3089(2) 0.09741(8) 0.0161(6) Uani 1 1 d . . . . .
C30 C 0.1134(5) 0.2686(2) 0.07378(9) 0.0252(8) Uani 1 1 d . . . . .
H30 H 0.0903 0.2901 0.0511 0.030 Uiso 1 1 calc R U . . .
C31 C 0.0502(5) 0.1988(3) 0.08236(10) 0.0334(10) Uani 1 1 d . . . . .
H31 H -0.0093 0.1707 0.0654 0.040 Uiso 1 1 calc R U . . .
C32 C 0.0759(4) 0.1706(2) 0.11649(10) 0.0241(7) Uani 1 1 d . . . . .
H32 H 0.0284 0.1241 0.1231 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1694(4) 0.20895(19) 0.14134(8) 0.0144(6) Uani 1 1 d . . . . .
C34 C 0.2529(4) 0.38717(19) 0.08401(8) 0.0149(6) Uani 1 1 d . . . . .
C35 C 0.1835(4) 0.4535(2) 0.09739(8) 0.0151(6) Uani 1 1 d . . . . .
C36 C 0.2177(4) 0.5258(2) 0.08365(9) 0.0179(6) Uani 1 1 d . . . . .
H36 H 0.1715 0.5704 0.0929 0.021 Uiso 1 1 calc R U . . .
C37 C 0.3181(4) 0.5346(2) 0.05663(9) 0.0194(6) Uani 1 1 d . . . . .
C38 C 0.3787(4) 0.4684(2) 0.04272(9) 0.0197(6) Uani 1 1 d . . . . .
H38 H 0.4455 0.4733 0.0241 0.024 Uiso 1 1 calc R U . . .
C39 C 0.3456(4) 0.3943(2) 0.05505(8) 0.0172(6) Uani 1 1 d . . . . .
C40 C 0.0671(4) 0.4486(2) 0.12484(10) 0.0218(7) Uani 1 1 d . . . . .
H40A H 0.0160 0.4984 0.1265 0.033 Uiso 1 1 calc R U . . .
H40B H 0.1160 0.4356 0.1478 0.033 Uiso 1 1 calc R U . . .
H40C H -0.0065 0.4086 0.1181 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3527(5) 0.6131(2) 0.04201(10) 0.0254(8) Uani 1 1 d . . . . .
H41A H 0.4513 0.6120 0.0317 0.038 Uiso 1 1 calc R U . . .
H41B H 0.3536 0.6513 0.0611 0.038 Uiso 1 1 calc R U . . .
H41C H 0.2759 0.6270 0.0238 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4066(4) 0.3258(2) 0.03562(9) 0.0220(7) Uani 1 1 d . . . . .
H42A H 0.5142 0.3330 0.0326 0.033 Uiso 1 1 calc R U . . .
H42B H 0.3542 0.3213 0.0124 0.033 Uiso 1 1 calc R U . . .
H42C H 0.3909 0.2787 0.0492 0.033 Uiso 1 1 calc R U . . .
C43 C 0.1548(3) 0.17851(18) 0.17827(8) 0.0127(5) Uani 1 1 d . . . . .
C44 C 0.2170(3) 0.10719(18) 0.18954(9) 0.0142(6) Uani 1 1 d . . . . .
C45 C 0.1820(4) 0.07782(18) 0.22264(9) 0.0153(6) Uani 1 1 d . . . . .
H45 H 0.2206 0.0257 0.2299 0.018 Uiso 1 1 calc R U . . .
C46 C 0.0812(4) 0.11548(19) 0.24400(9) 0.0164(6) Uani 1 1 d . . . . .
C47 C 0.0152(3) 0.18363(18) 0.23159(9) 0.0148(6) Uani 1 1 d . . . . .
H47 H -0.0675 0.2070 0.2449 0.018 Uiso 1 1 calc R U . . .
C48 C 0.0483(3) 0.21476(18) 0.19898(9) 0.0144(6) Uani 1 1 d . . . . .
C49 C 0.3138(4) 0.0593(2) 0.16648(9) 0.0194(6) Uani 1 1 d . . . . .
H49A H 0.2517 0.0204 0.1540 0.029 Uiso 1 1 calc R U . . .
H49B H 0.3922 0.0336 0.1812 0.029 Uiso 1 1 calc R U . . .
H49C H 0.3603 0.0927 0.1493 0.029 Uiso 1 1 calc R U . . .
C50 C 0.0418(4) 0.0836(2) 0.27957(10) 0.0220(7) Uani 1 1 d . . . . .
H50A H 0.0987 0.0361 0.2844 0.033 Uiso 1 1 calc R U . . .
H50B H -0.0659 0.0724 0.2793 0.033 Uiso 1 1 calc R U . . .
H50C H 0.0671 0.1218 0.2980 0.033 Uiso 1 1 calc R U . . .
C51 C -0.0416(4) 0.28351(19) 0.18540(9) 0.0166(6) Uani 1 1 d . . . . .
H51A H -0.1031 0.2685 0.1644 0.025 Uiso 1 1 calc R U . . .
H51B H 0.0269 0.3251 0.1793 0.025 Uiso 1 1 calc R U . . .
H51C H -0.1070 0.3015 0.2037 0.025 Uiso 1 1 calc R U . . .
C52 C 0.5240(4) 0.37910(19) 0.13768(8) 0.0155(6) Uani 1 1 d . . . . .
H52 H 0.4600 0.4177 0.1244 0.019 Uiso 1 1 calc R U . . .
C53 C 0.6107(4) 0.3323(2) 0.11100(9) 0.0202(7) Uani 1 1 d . . . . .
H53A H 0.6556 0.3674 0.0942 0.030 Uiso 1 1 calc R U . . .
H53B H 0.5418 0.2969 0.0982 0.030 Uiso 1 1 calc R U . . .
H53C H 0.6901 0.3026 0.1235 0.030 Uiso 1 1 calc R U . . .
C54 C 0.6344(4) 0.4227(2) 0.16252(9) 0.0178(6) Uani 1 1 d . . . . .
H54A H 0.6940 0.4582 0.1488 0.027 Uiso 1 1 calc R U . . .
H54B H 0.7011 0.3859 0.1750 0.027 Uiso 1 1 calc R U . . .
H54C H 0.5786 0.4521 0.1797 0.027 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
Se1 P1 2.1613(8) . ?
Se1 K2 3.2540(8) . ?
Se1 K1 3.6502(9) . ?
Se2 P1 2.1655(8) . ?
Se2 K2 3.2852(8) . ?
Se2 K1 3.3796(8) . ?
Se3 P2 2.1626(8) . ?
Se3 K1 3.2469(8) . ?
Se3 K2 3.6448(9) . ?
Se4 P2 2.1669(8) . ?
Se4 K1 3.2891(8) . ?
Se4 K2 3.3804(8) . ?
K1 C46 3.083(3) . ?
K1 C47 3.147(3) . ?
K1 C45 3.177(3) . ?
K1 C48 3.313(3) . ?
K1 C44 3.358(3) . ?
K1 C43 3.367(3) . ?
K1 C27 3.377(3) . ?
K1 K2 3.6023(10) . ?
K2 C19 3.075(3) . ?
K2 C18 3.147(3) . ?
K2 C20 3.176(3) . ?
K2 C17 3.318(3) . ?
K2 C21 3.346(3) . ?
K2 C16 3.363(3) . ?
K2 C54 3.395(3) . ?
P1 C25 1.862(3) . ?
P1 C1 1.877(3) . ?
P2 C52 1.864(3) . ?
P2 C28 1.880(3) . ?
C1 C2 1.426(4) . ?
C1 C6 1.429(4) . ?
C2 C3 1.401(5) . ?
C2 C16 1.511(4) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.513(5) . ?
C7 C12 1.411(5) . ?
C7 C8 1.416(5) . ?
C8 C9 1.402(5) . ?
C8 C13 1.516(5) . ?
C9 C10 1.386(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(5) . ?
C10 C14 1.512(5) . ?
C11 C12 1.393(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.509(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.414(4) . ?
C16 C21 1.416(4) . ?
C17 C18 1.405(4) . ?
C17 C22 1.499(4) . ?
C18 C19 1.396(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.404(5) . ?
C19 C23 1.502(5) . ?
C20 C21 1.400(4) . ?
C20 H20 1.0000 . ?
C21 C24 1.513(5) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(5) . ?
C25 C27 1.533(4) . ?
C25 H25 1.0000 . ?
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 C33 1.427(4) . ?
C28 C29 1.428(4) . ?
C29 C30 1.401(5) . ?
C29 C34 1.504(5) . ?
C30 C31 1.381(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(5) . ?
C32 H32 0.9500 . ?
C33 C43 1.508(4) . ?
C34 C39 1.412(4) . ?
C34 C35 1.412(5) . ?
C35 C36 1.398(5) . ?
C35 C40 1.508(5) . ?
C36 C37 1.402(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(5) . ?
C37 C41 1.507(5) . ?
C38 C39 1.404(5) . ?
C38 H38 0.9500 . ?
C39 C42 1.512(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.409(4) . ?
C43 C44 1.413(4) . ?
C44 C45 1.403(4) . ?
C44 C49 1.508(5) . ?
C45 C46 1.400(5) . ?
C45 H45 1.0000 . ?
C46 C47 1.392(4) . ?
C46 C50 1.515(5) . ?
C47 C48 1.394(4) . ?
C47 H47 1.0000 . ?
C48 C51 1.513(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.529(5) . ?
C52 C53 1.535(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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 Se1 K2 86.95(3) . . ?
P1 Se1 K1 80.95(3) . . ?
K2 Se1 K1 62.590(18) . . ?
P1 Se2 K2 86.09(3) . . ?
P1 Se2 K1 87.66(3) . . ?
K2 Se2 K1 65.416(18) . . ?
P2 Se3 K1 86.95(3) . . ?
P2 Se3 K2 81.03(3) . . ?
K1 Se3 K2 62.714(18) . . ?
P2 Se4 K1 85.81(3) . . ?
P2 Se4 K2 87.58(3) . . ?
K1 Se4 K2 65.366(18) . . ?
C46 K1 C47 25.80(8) . . ?
C46 K1 C45 25.79(9) . . ?
C47 K1 C45 44.54(8) . . ?
C46 K1 Se3 109.38(7) . . ?
C47 K1 Se3 108.25(6) . . ?
C45 K1 Se3 86.57(6) . . ?
C46 K1 Se4 112.11(6) . . ?
C47 K1 Se4 87.67(6) . . ?
C45 K1 Se4 114.72(6) . . ?
Se3 K1 Se4 66.959(16) . . ?
C46 K1 C48 44.51(8) . . ?
C47 K1 C48 24.75(8) . . ?
C45 K1 C48 50.78(8) . . ?
Se3 K1 C48 86.20(6) . . ?
Se4 K1 C48 68.15(6) . . ?
C46 K1 C44 44.43(8) . . ?
C47 K1 C44 50.79(8) . . ?
C45 K1 C44 24.60(8) . . ?
Se3 K1 C44 64.95(6) . . ?
Se4 K1 C44 94.09(6) . . ?
C48 K1 C44 42.79(8) . . ?
C46 K1 C43 51.76(8) . . ?
C47 K1 C43 43.59(8) . . ?
C45 K1 C43 43.44(8) . . ?
Se3 K1 C43 64.67(5) . . ?
Se4 K1 C43 71.55(5) . . ?
C48 K1 C43 24.34(8) . . ?
C44 K1 C43 24.26(7) . . ?
C46 K1 C27 85.38(8) . . ?
C47 K1 C27 99.62(8) . . ?
C45 K1 C27 96.51(8) . . ?
Se3 K1 C27 142.37(7) . . ?
Se4 K1 C27 140.40(7) . . ?
C48 K1 C27 124.34(8) . . ?
C44 K1 C27 120.67(8) . . ?
C43 K1 C27 136.97(8) . . ?
C46 K1 Se2 133.04(7) . . ?
C47 K1 Se2 157.55(6) . . ?
C45 K1 Se2 121.10(6) . . ?
Se3 K1 Se2 84.67(2) . . ?
Se4 K1 Se2 114.57(2) . . ?
C48 K1 Se2 168.24(6) . . ?
C44 K1 Se2 125.89(6) . . ?
C43 K1 Se2 144.08(6) . . ?
C27 K1 Se2 61.63(6) . . ?
C46 K1 K2 169.72(7) . . ?
C47 K1 K2 146.03(6) . . ?
C45 K1 K2 150.41(7) . . ?
Se3 K1 K2 64.055(19) . . ?
Se4 K1 K2 58.539(18) . . ?
C48 K1 K2 125.47(6) . . ?
C44 K1 K2 128.34(6) . . ?
C43 K1 K2 118.38(6) . . ?
C27 K1 K2 104.61(6) . . ?
Se2 K1 K2 56.029(17) . . ?
C46 K1 Se1 132.63(7) . . ?
C47 K1 Se1 123.05(7) . . ?
C45 K1 Se1 155.72(6) . . ?
Se3 K1 Se1 117.36(2) . . ?
Se4 K1 Se1 80.90(2) . . ?
C48 K1 Se1 129.76(6) . . ?
C44 K1 Se1 172.53(6) . . ?
C43 K1 Se1 148.88(6) . . ?
C27 K1 Se1 62.42(6) . . ?
Se2 K1 Se1 61.511(14) . . ?
K2 K1 Se1 53.312(17) . . ?
C19 K2 C18 25.90(8) . . ?
C19 K2 C20 25.89(8) . . ?
C18 K2 C20 44.52(8) . . ?
C19 K2 Se1 109.87(7) . . ?
C18 K2 Se1 108.42(6) . . ?
C20 K2 Se1 86.91(6) . . ?
C19 K2 Se2 111.74(6) . . ?
C18 K2 Se2 87.14(6) . . ?
C20 K2 Se2 114.27(6) . . ?
Se1 K2 Se2 66.854(16) . . ?
C19 K2 C17 44.91(8) . . ?
C18 K2 C17 24.93(8) . . ?
C20 K2 C17 50.94(8) . . ?
Se1 K2 C17 86.18(6) . . ?
Se2 K2 C17 67.42(5) . . ?
C19 K2 C21 44.69(8) . . ?
C18 K2 C21 50.92(8) . . ?
C20 K2 C21 24.62(8) . . ?
Se1 K2 C21 65.17(6) . . ?
Se2 K2 C21 93.80(6) . . ?
C17 K2 C21 43.01(8) . . ?
C19 K2 C16 52.11(8) . . ?
C18 K2 C16 43.72(8) . . ?
C20 K2 C16 43.50(8) . . ?
Se1 K2 C16 64.70(5) . . ?
Se2 K2 C16 71.07(6) . . ?
C17 K2 C16 24.43(7) . . ?
C21 K2 C16 24.37(7) . . ?
C19 K2 Se4 133.49(7) . . ?
C18 K2 Se4 157.74(6) . . ?
C20 K2 Se4 122.31(6) . . ?
Se1 K2 Se4 85.64(2) . . ?
Se2 K2 Se4 114.65(2) . . ?
C17 K2 Se4 169.73(6) . . ?
C21 K2 Se4 127.23(6) . . ?
C16 K2 Se4 145.42(6) . . ?
C19 K2 C54 85.15(8) . . ?
C18 K2 C54 99.04(8) . . ?
C20 K2 C54 97.09(8) . . ?
Se1 K2 C54 143.82(6) . . ?
Se2 K2 C54 139.21(7) . . ?
C17 K2 C54 123.90(8) . . ?
C21 K2 C54 121.35(8) . . ?
C16 K2 C54 137.18(8) . . ?
Se4 K2 C54 61.82(6) . . ?
C19 K2 K1 169.64(7) . . ?
C18 K2 K1 145.45(6) . . ?
C20 K2 K1 150.86(7) . . ?
Se1 K2 K1 64.098(19) . . ?
Se2 K2 K1 58.555(18) . . ?
C17 K2 K1 124.87(6) . . ?
C21 K2 K1 128.54(6) . . ?
C16 K2 K1 118.19(6) . . ?
Se4 K2 K1 56.095(17) . . ?
C54 K2 K1 104.64(6) . . ?
C19 K2 Se3 131.87(7) . . ?
C18 K2 Se3 121.77(6) . . ?
C20 K2 Se3 155.65(6) . . ?
Se1 K2 Se3 117.32(2) . . ?
Se2 K2 Se3 80.013(19) . . ?
C17 K2 Se3 128.06(6) . . ?
C21 K2 Se3 171.05(6) . . ?
C16 K2 Se3 147.32(6) . . ?
Se4 K2 Se3 61.626(14) . . ?
C54 K2 Se3 62.39(6) . . ?
K1 K2 Se3 53.231(17) . . ?
C25 P1 C1 108.21(14) . . ?
C25 P1 Se1 105.47(11) . . ?
C1 P1 Se1 110.58(10) . . ?
C25 P1 Se2 108.28(11) . . ?
C1 P1 Se2 111.29(10) . . ?
Se1 P1 Se2 112.73(4) . . ?
C25 P1 K2 142.94(10) . . ?
C1 P1 K2 108.78(10) . . ?
Se1 P1 K2 58.54(2) . . ?
Se2 P1 K2 59.36(2) . . ?
C52 P2 C28 108.39(14) . . ?
C52 P2 Se3 105.29(11) . . ?
C28 P2 Se3 110.65(10) . . ?
C52 P2 Se4 108.30(11) . . ?
C28 P2 Se4 111.14(10) . . ?
Se3 P2 Se4 112.78(4) . . ?
C52 P2 K1 142.99(11) . . ?
C28 P2 K1 108.53(10) . . ?
Se3 P2 K1 58.46(2) . . ?
Se4 P2 K1 59.58(2) . . ?
C2 C1 C6 117.4(3) . . ?
C2 C1 P1 118.0(2) . . ?
C6 C1 P1 124.6(2) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C16 112.5(3) . . ?
C1 C2 C16 126.9(3) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 112.5(3) . . ?
C1 C6 C7 127.6(3) . . ?
C12 C7 C8 119.1(3) . . ?
C12 C7 C6 119.2(3) . . ?
C8 C7 C6 121.1(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C13 118.1(3) . . ?
C7 C8 C13 122.8(3) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 C14 121.5(3) . . ?
C11 C10 C14 120.7(3) . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 C15 118.7(3) . . ?
C7 C12 C15 121.8(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.4(3) . . ?
C17 C16 C2 116.5(3) . . ?
C21 C16 C2 122.6(3) . . ?
C17 C16 K2 76.00(18) . . ?
C21 C16 K2 77.15(18) . . ?
C2 C16 K2 129.63(19) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 C22 118.5(3) . . ?
C16 C17 C22 122.1(3) . . ?
C18 C17 K2 70.71(18) . . ?
C16 C17 K2 79.57(17) . . ?
C22 C17 K2 124.9(2) . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 K2 74.16(18) . . ?
C17 C18 K2 84.36(18) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
K2 C18 H18 118.7 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 C23 120.5(3) . . ?
C20 C19 C23 121.8(3) . . ?
C18 C19 K2 79.94(19) . . ?
C20 C19 K2 81.11(19) . . ?
C23 C19 K2 110.4(2) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 K2 84.50(19) . . ?
C19 C20 K2 73.01(18) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
K2 C20 H20 118.8 . . ?
C20 C21 C16 119.2(3) . . ?
C20 C21 C24 118.9(3) . . ?
C16 C21 C24 121.8(3) . . ?
C20 C21 K2 70.88(18) . . ?
C16 C21 K2 78.48(18) . . ?
C24 C21 K2 124.2(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 109.7(3) . . ?
C26 C25 P1 111.2(2) . . ?
C27 C25 P1 110.6(2) . . ?
C26 C25 H25 108.4 . . ?
C27 C25 H25 108.4 . . ?
P1 C25 H25 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 K1 116.84(19) . . ?
C25 C27 H27A 109.5 . . ?
K1 C27 H27A 133.1 . . ?
C25 C27 H27B 109.5 . . ?
K1 C27 H27B 61.9 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
K1 C27 H27C 48.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.7(3) . . ?
C33 C28 P2 118.1(2) . . ?
C29 C28 P2 124.2(2) . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 C34 113.1(3) . . ?
C28 C29 C34 127.4(3) . . ?
C31 C30 C29 122.2(3) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 118.4(3) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C31 C32 C33 121.7(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C28 119.8(3) . . ?
C32 C33 C43 112.6(3) . . ?
C28 C33 C43 127.0(3) . . ?
C39 C34 C35 119.5(3) . . ?
C39 C34 C29 120.6(3) . . ?
C35 C34 C29 119.4(3) . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 C40 118.6(3) . . ?
C34 C35 C40 122.1(3) . . ?
C35 C36 C37 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 117.6(3) . . ?
C38 C37 C41 121.2(3) . . ?
C36 C37 C41 121.1(3) . . ?
C37 C38 C39 122.7(3) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C34 118.6(3) . . ?
C38 C39 C42 118.0(3) . . ?
C34 C39 C42 123.3(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 119.2(3) . . ?
C48 C43 C33 116.9(3) . . ?
C44 C43 C33 122.4(3) . . ?
C48 C43 K1 75.67(18) . . ?
C44 C43 K1 77.50(18) . . ?
C33 C43 K1 129.3(2) . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 C49 118.5(3) . . ?
C43 C44 C49 122.3(3) . . ?
C45 C44 K1 70.50(18) . . ?
C43 C44 K1 78.24(18) . . ?
C49 C44 K1 124.5(2) . . ?
C46 C45 C44 121.7(3) . . ?
C46 C45 K1 73.32(19) . . ?
C44 C45 K1 84.90(19) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
K1 C45 H45 119.0 . . ?
C47 C46 C45 118.3(3) . . ?
C47 C46 C50 119.8(3) . . ?
C45 C46 C50 121.9(3) . . ?
C47 C46 K1 79.66(19) . . ?
C45 C46 K1 80.88(19) . . ?
C50 C46 K1 109.8(2) . . ?
C46 C47 C48 121.6(3) . . ?
C46 C47 K1 74.54(19) . . ?
C48 C47 K1 84.31(18) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
K1 C47 H47 119.0 . . ?
C47 C48 C43 119.9(3) . . ?
C47 C48 C51 118.4(3) . . ?
C43 C48 C51 121.5(3) . . ?
C47 C48 K1 70.94(18) . . ?
C43 C48 K1 79.99(18) . . ?
C51 C48 K1 124.2(2) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54 C52 C53 109.7(3) . . ?
C54 C52 P2 111.2(2) . . ?
C53 C52 P2 110.7(2) . . ?
C54 C52 H52 108.4 . . ?
C53 C52 H52 108.4 . . ?
P2 C52 H52 108.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 K2 116.13(19) . . ?
C52 C54 H54A 109.5 . . ?
K2 C54 H54A 134.2 . . ?
C52 C54 H54B 109.5 . . ?
K2 C54 H54B 51.3 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
K2 C54 H54C 59.2 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
C25 P1 C1 C2 -162.1(2) . . . . ?
Se1 P1 C1 C2 -47.1(3) . . . . ?
Se2 P1 C1 C2 79.0(3) . . . . ?
K2 P1 C1 C2 15.5(3) . . . . ?
C25 P1 C1 C6 15.6(3) . . . . ?
Se1 P1 C1 C6 130.6(3) . . . . ?
Se2 P1 C1 C6 -103.3(3) . . . . ?
K2 P1 C1 C6 -166.8(3) . . . . ?
C6 C1 C2 C3 -8.8(5) . . . . ?
P1 C1 C2 C3 169.0(3) . . . . ?
C6 C1 C2 C16 161.9(3) . . . . ?
P1 C1 C2 C16 -20.3(4) . . . . ?
C1 C2 C3 C4 3.3(6) . . . . ?
C16 C2 C3 C4 -168.7(4) . . . . ?
C2 C3 C4 C5 3.6(7) . . . . ?
C3 C4 C5 C6 -4.8(7) . . . . ?
C4 C5 C6 C1 -1.0(6) . . . . ?
C4 C5 C6 C7 173.7(4) . . . . ?
C2 C1 C6 C5 7.7(5) . . . . ?
P1 C1 C6 C5 -170.0(3) . . . . ?
C2 C1 C6 C7 -166.1(3) . . . . ?
P1 C1 C6 C7 16.2(5) . . . . ?
C5 C6 C7 C12 -103.3(4) . . . . ?
C1 C6 C7 C12 70.9(5) . . . . ?
C5 C6 C7 C8 67.9(4) . . . . ?
C1 C6 C7 C8 -118.0(4) . . . . ?
C12 C7 C8 C9 -5.5(5) . . . . ?
C6 C7 C8 C9 -176.6(3) . . . . ?
C12 C7 C8 C13 171.2(3) . . . . ?
C6 C7 C8 C13 0.1(5) . . . . ?
C7 C8 C9 C10 2.4(5) . . . . ?
C13 C8 C9 C10 -174.4(4) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C8 C9 C10 C14 179.1(3) . . . . ?
C9 C10 C11 C12 -2.0(5) . . . . ?
C14 C10 C11 C12 -179.8(3) . . . . ?
C10 C11 C12 C7 -1.1(5) . . . . ?
C10 C11 C12 C15 176.1(3) . . . . ?
C8 C7 C12 C11 4.8(5) . . . . ?
C6 C7 C12 C11 176.1(3) . . . . ?
C8 C7 C12 C15 -172.3(3) . . . . ?
C6 C7 C12 C15 -1.0(5) . . . . ?
C3 C2 C16 C17 91.4(4) . . . . ?
C1 C2 C16 C17 -79.9(4) . . . . ?
C3 C2 C16 C21 -74.3(4) . . . . ?
C1 C2 C16 C21 114.4(4) . . . . ?
C3 C2 C16 K2 -175.1(3) . . . . ?
C1 C2 C16 K2 13.6(5) . . . . ?
C21 C16 C17 C18 -5.4(4) . . . . ?
C2 C16 C17 C18 -171.6(3) . . . . ?
K2 C16 C17 C18 60.8(3) . . . . ?
C21 C16 C17 C22 169.0(3) . . . . ?
C2 C16 C17 C22 2.8(4) . . . . ?
K2 C16 C17 C22 -124.8(3) . . . . ?
C21 C16 C17 K2 -66.2(3) . . . . ?
C2 C16 C17 K2 127.6(2) . . . . ?
C16 C17 C18 C19 1.9(5) . . . . ?
C22 C17 C18 C19 -172.7(3) . . . . ?
K2 C17 C18 C19 67.3(3) . . . . ?
C16 C17 C18 K2 -65.4(3) . . . . ?
C22 C17 C18 K2 120.0(3) . . . . ?
C17 C18 C19 C20 1.7(5) . . . . ?
K2 C18 C19 C20 74.3(3) . . . . ?
C17 C18 C19 C23 179.5(3) . . . . ?
K2 C18 C19 C23 -107.9(3) . . . . ?
C17 C18 C19 K2 -72.6(3) . . . . ?
C18 C19 C20 C21 -1.7(5) . . . . ?
C23 C19 C20 C21 -179.5(3) . . . . ?
K2 C19 C20 C21 71.9(3) . . . . ?
C18 C19 C20 K2 -73.6(3) . . . . ?
C23 C19 C20 K2 108.6(3) . . . . ?
C19 C20 C21 C16 -1.8(5) . . . . ?
K2 C20 C21 C16 64.1(3) . . . . ?
C19 C20 C21 C24 174.8(3) . . . . ?
K2 C20 C21 C24 -119.2(3) . . . . ?
C19 C20 C21 K2 -66.0(3) . . . . ?
C17 C16 C21 C20 5.4(4) . . . . ?
C2 C16 C21 C20 170.7(3) . . . . ?
K2 C16 C21 C20 -60.2(3) . . . . ?
C17 C16 C21 C24 -171.2(3) . . . . ?
C2 C16 C21 C24 -5.9(5) . . . . ?
K2 C16 C21 C24 123.2(3) . . . . ?
C17 C16 C21 K2 65.6(3) . . . . ?
C2 C16 C21 K2 -129.1(3) . . . . ?
C1 P1 C25 C26 67.2(3) . . . . ?
Se1 P1 C25 C26 -51.2(2) . . . . ?
Se2 P1 C25 C26 -172.1(2) . . . . ?
K2 P1 C25 C26 -109.0(2) . . . . ?
C1 P1 C25 C27 -170.7(2) . . . . ?
Se1 P1 C25 C27 71.0(2) . . . . ?
Se2 P1 C25 C27 -49.9(2) . . . . ?
K2 P1 C25 C27 13.1(3) . . . . ?
C26 C25 C27 K1 114.7(2) . . . . ?
P1 C25 C27 K1 -8.3(3) . . . . ?
C52 P2 C28 C33 160.6(2) . . . . ?
Se3 P2 C28 C33 45.7(3) . . . . ?
Se4 P2 C28 C33 -80.4(2) . . . . ?
K1 P2 C28 C33 -16.7(3) . . . . ?
C52 P2 C28 C29 -17.3(3) . . . . ?
Se3 P2 C28 C29 -132.3(3) . . . . ?
Se4 P2 C28 C29 101.6(3) . . . . ?
K1 P2 C28 C29 165.3(2) . . . . ?
C33 C28 C29 C30 -8.2(5) . . . . ?
P2 C28 C29 C30 169.7(3) . . . . ?
C33 C28 C29 C34 166.4(3) . . . . ?
P2 C28 C29 C34 -15.7(5) . . . . ?
C28 C29 C30 C31 1.3(6) . . . . ?
C34 C29 C30 C31 -174.0(4) . . . . ?
C29 C30 C31 C32 4.6(7) . . . . ?
C30 C31 C32 C33 -3.5(7) . . . . ?
C31 C32 C33 C28 -3.6(6) . . . . ?
C31 C32 C33 C43 167.5(4) . . . . ?
C29 C28 C33 C32 9.4(5) . . . . ?
P2 C28 C33 C32 -168.7(3) . . . . ?
C29 C28 C33 C43 -160.3(3) . . . . ?
P2 C28 C33 C43 21.6(4) . . . . ?
C30 C29 C34 C39 -68.8(4) . . . . ?
C28 C29 C34 C39 116.3(4) . . . . ?
C30 C29 C34 C35 102.6(4) . . . . ?
C28 C29 C34 C35 -72.3(4) . . . . ?
C39 C34 C35 C36 -5.3(5) . . . . ?
C29 C34 C35 C36 -176.8(3) . . . . ?
C39 C34 C35 C40 171.5(3) . . . . ?
C29 C34 C35 C40 0.0(5) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C40 C35 C36 C37 -176.3(3) . . . . ?
C35 C36 C37 C38 2.6(5) . . . . ?
C35 C36 C37 C41 179.6(3) . . . . ?
C36 C37 C38 C39 -1.2(5) . . . . ?
C41 C37 C38 C39 -178.2(3) . . . . ?
C37 C38 C39 C34 -3.4(5) . . . . ?
C37 C38 C39 C42 174.3(3) . . . . ?
C35 C34 C39 C38 6.6(5) . . . . ?
C29 C34 C39 C38 178.0(3) . . . . ?
C35 C34 C39 C42 -171.0(3) . . . . ?
C29 C34 C39 C42 0.4(5) . . . . ?
C32 C33 C43 C48 -91.2(4) . . . . ?
C28 C33 C43 C48 79.1(4) . . . . ?
C32 C33 C43 C44 74.7(4) . . . . ?
C28 C33 C43 C44 -115.0(4) . . . . ?
C32 C33 C43 K1 175.6(2) . . . . ?
C28 C33 C43 K1 -14.1(5) . . . . ?
C48 C43 C44 C45 -6.0(5) . . . . ?
C33 C43 C44 C45 -171.6(3) . . . . ?
K1 C43 C44 C45 59.6(3) . . . . ?
C48 C43 C44 C49 170.9(3) . . . . ?
C33 C43 C44 C49 5.3(5) . . . . ?
K1 C43 C44 C49 -123.6(3) . . . . ?
C48 C43 C44 K1 -65.5(3) . . . . ?
C33 C43 C44 K1 128.9(3) . . . . ?
C43 C44 C45 C46 3.2(5) . . . . ?
C49 C44 C45 C46 -173.7(3) . . . . ?
K1 C44 C45 C46 66.8(3) . . . . ?
C43 C44 C45 K1 -63.6(3) . . . . ?
C49 C44 C45 K1 119.4(3) . . . . ?
C44 C45 C46 C47 0.1(5) . . . . ?
K1 C45 C46 C47 73.0(3) . . . . ?
C44 C45 C46 C50 179.3(3) . . . . ?
K1 C45 C46 C50 -107.7(3) . . . . ?
C44 C45 C46 K1 -72.9(3) . . . . ?
C45 C46 C47 C48 -0.6(5) . . . . ?
C50 C46 C47 C48 -179.9(3) . . . . ?
K1 C46 C47 C48 73.1(3) . . . . ?
C45 C46 C47 K1 -73.7(3) . . . . ?
C50 C46 C47 K1 107.0(3) . . . . ?
C46 C47 C48 C43 -2.2(5) . . . . ?
K1 C47 C48 C43 65.7(3) . . . . ?
C46 C47 C48 C51 172.8(3) . . . . ?
K1 C47 C48 C51 -119.3(3) . . . . ?
C46 C47 C48 K1 -67.9(3) . . . . ?
C44 C43 C48 C47 5.5(5) . . . . ?
C33 C43 C48 C47 171.9(3) . . . . ?
K1 C43 C48 C47 -61.0(3) . . . . ?
C44 C43 C48 C51 -169.3(3) . . . . ?
C33 C43 C48 C51 -2.9(4) . . . . ?
K1 C43 C48 C51 124.2(3) . . . . ?
C44 C43 C48 K1 66.5(3) . . . . ?
C33 C43 C48 K1 -127.1(3) . . . . ?
C28 P2 C52 C54 170.9(2) . . . . ?
Se3 P2 C52 C54 -70.6(2) . . . . ?
Se4 P2 C52 C54 50.2(2) . . . . ?
K1 P2 C52 C54 -13.2(4) . . . . ?
C28 P2 C52 C53 -66.8(3) . . . . ?
Se3 P2 C52 C53 51.6(2) . . . . ?
Se4 P2 C52 C53 172.5(2) . . . . ?
K1 P2 C52 C53 109.1(2) . . . . ?
C53 C52 C54 K2 -114.9(2) . . . . ?
P2 C52 C54 K2 7.9(3) . . . . ?

_refine_diff_density_max         2.706
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_ls_kpl15
_database_code_depnum_ccdc_archive 'CCDC 2101223'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H42 Au Cl P2 S2'
_chemical_formula_sum            'C39 H42 Au Cl P2 S2'
_chemical_formula_weight         869.20

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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   17.7686(6)
_cell_length_b                   10.5284(3)
_cell_length_c                   19.2875(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3608.21(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9658
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      34.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.383
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47166
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         31.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10987
_reflns_number_gt                9726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10987
_refine_ls_number_parameters     415
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0440
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.55270(2) 0.47004(2) 0.52102(2) 0.01600(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67183(5) 0.39391(9) 0.54024(5) 0.0281(2) Uani 1 1 d . . . . .
P1 P 0.44097(5) 0.55375(9) 0.49669(5) 0.01342(16) Uani 1 1 d . . . . .
P2 P 0.43312(5) 0.26384(9) 0.42106(5) 0.01597(17) Uani 1 1 d . . . . .
S1 S 0.36899(5) 0.43138(8) 0.44014(4) 0.01697(16) Uani 1 1 d . . . . .
S2 S 0.53117(5) 0.28303(9) 0.37827(5) 0.02348(19) Uani 1 1 d . . . . .
C1 C 0.38570(18) 0.6204(3) 0.56896(16) 0.0133(6) Uani 1 1 d . . . . .
C2 C 0.4213(2) 0.6340(3) 0.63434(18) 0.0164(7) Uani 1 1 d . . . . .
C3 C 0.3872(2) 0.7093(3) 0.68500(18) 0.0190(7) Uani 1 1 d . . . . .
H3 H 0.4112 0.7189 0.7287 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3197(2) 0.7699(4) 0.67322(19) 0.0214(7) Uani 1 1 d . . . . .
H4 H 0.2988 0.8245 0.7074 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2825(2) 0.7504(4) 0.61068(19) 0.0188(7) Uani 1 1 d . . . . .
H5 H 0.2349 0.7894 0.6033 0.023 Uiso 1 1 calc R U . . .
C6 C 0.31334(19) 0.6749(3) 0.55854(17) 0.0153(6) Uani 1 1 d . . . . .
C7 C 0.4907(2) 0.5642(4) 0.65749(17) 0.0174(7) Uani 1 1 d . . . . .
C8 C 0.4844(2) 0.4354(4) 0.67528(17) 0.0183(7) Uani 1 1 d . . . . .
C9 C 0.5469(2) 0.3730(4) 0.70164(19) 0.0252(8) Uani 1 1 d . . . . .
H9 H 0.5431 0.2850 0.7120 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6147(2) 0.4340(5) 0.7134(2) 0.0307(9) Uani 1 1 d . . . . .
C11 C 0.6184(2) 0.5634(4) 0.6992(2) 0.0279(9) Uani 1 1 d . . . . .
H11 H 0.6634 0.6082 0.7098 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5585(2) 0.6292(4) 0.67017(19) 0.0217(8) Uani 1 1 d . . . . .
C13 C 0.4112(2) 0.3657(4) 0.6676(2) 0.0250(8) Uani 1 1 d . . . . .
H13A H 0.4003 0.3529 0.6183 0.037 Uiso 1 1 calc R U . . .
H13B H 0.3707 0.4156 0.6887 0.037 Uiso 1 1 calc R U . . .
H13C H 0.4147 0.2831 0.6908 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6817(3) 0.3643(5) 0.7422(3) 0.0490(13) Uani 1 1 d . . . . .
H14A H 0.6645 0.2904 0.7687 0.074 Uiso 1 1 calc R U . . .
H14B H 0.7103 0.4212 0.7726 0.074 Uiso 1 1 calc R U . . .
H14C H 0.7140 0.3361 0.7039 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5669(2) 0.7671(4) 0.6525(2) 0.0310(9) Uani 1 1 d . . . . .
H15A H 0.6195 0.7926 0.6588 0.047 Uiso 1 1 calc R U . . .
H15B H 0.5347 0.8178 0.6830 0.047 Uiso 1 1 calc R U . . .
H15C H 0.5521 0.7809 0.6042 0.047 Uiso 1 1 calc R U . . .
C16 C 0.26323(18) 0.6478(3) 0.49795(16) 0.0144(6) Uani 1 1 d . . . . .
C17 C 0.2536(2) 0.7359(3) 0.44414(18) 0.0165(7) Uani 1 1 d . . . . .
C18 C 0.20629(19) 0.7042(3) 0.38859(18) 0.0183(7) Uani 1 1 d . . . . .
H18 H 0.2002 0.7629 0.3516 0.022 Uiso 1 1 calc R U . . .
C19 C 0.16818(19) 0.5890(4) 0.38620(18) 0.0189(7) Uani 1 1 d . . . . .
C20 C 0.1741(2) 0.5081(3) 0.44265(19) 0.0193(7) Uani 1 1 d . . . . .
H20 H 0.1457 0.4316 0.4428 0.023 Uiso 1 1 calc R U . . .
C21 C 0.22004(19) 0.5350(3) 0.49896(18) 0.0171(7) Uani 1 1 d . . . . .
C22 C 0.2894(2) 0.8655(3) 0.4457(2) 0.0227(8) Uani 1 1 d . . . . .
H22A H 0.2513 0.9293 0.4572 0.034 Uiso 1 1 calc R U . . .
H22B H 0.3109 0.8846 0.4000 0.034 Uiso 1 1 calc R U . . .
H22C H 0.3293 0.8668 0.4807 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1203(2) 0.5539(4) 0.3242(2) 0.0288(9) Uani 1 1 d . . . . .
H23A H 0.0867 0.6248 0.3128 0.043 Uiso 1 1 calc R U . . .
H23B H 0.0902 0.4785 0.3352 0.043 Uiso 1 1 calc R U . . .
H23C H 0.1529 0.5358 0.2844 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2228(2) 0.4469(4) 0.5606(2) 0.0222(8) Uani 1 1 d . . . . .
H24A H 0.1878 0.3762 0.5534 0.033 Uiso 1 1 calc R U . . .
H24B H 0.2085 0.4936 0.6025 0.033 Uiso 1 1 calc R U . . .
H24C H 0.2740 0.4136 0.5660 0.033 Uiso 1 1 calc R U . . .
C25 C 0.45101(19) 0.6861(4) 0.43465(18) 0.0181(7) Uani 1 1 d . . . . .
H25 H 0.4001 0.7105 0.4171 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4871(2) 0.8015(4) 0.46996(19) 0.0236(8) Uani 1 1 d . . . . .
H26A H 0.5383 0.7799 0.4848 0.035 Uiso 1 1 calc R U . . .
H26B H 0.4571 0.8259 0.5105 0.035 Uiso 1 1 calc R U . . .
H26C H 0.4890 0.8726 0.4372 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4998(2) 0.6428(4) 0.37322(18) 0.0260(8) Uani 1 1 d . . . . .
H27A H 0.5011 0.7100 0.3381 0.039 Uiso 1 1 calc R U . . .
H27B H 0.4783 0.5655 0.3530 0.039 Uiso 1 1 calc R U . . .
H27C H 0.5510 0.6254 0.3894 0.039 Uiso 1 1 calc R U . . .
C28 C 0.43534(19) 0.1770(3) 0.50242(17) 0.0167(7) Uani 1 1 d . . . . .
C29 C 0.5039(2) 0.1515(3) 0.53437(18) 0.0203(8) Uani 1 1 d . . . . .
H29 H 0.5495 0.1812 0.5145 0.024 Uiso 1 1 calc R U . . .
C30 C 0.5048(2) 0.0820(4) 0.59560(19) 0.0244(8) Uani 1 1 d . . . . .
H30 H 0.5515 0.0644 0.6177 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4386(2) 0.0383(3) 0.6248(2) 0.0247(8) Uani 1 1 d . . . . .
H31 H 0.4400 -0.0099 0.6665 0.030 Uiso 1 1 calc R U . . .
C32 C 0.3704(2) 0.0647(4) 0.5935(2) 0.0227(8) Uani 1 1 d . . . . .
H32 H 0.3249 0.0358 0.6139 0.027 Uiso 1 1 calc R U . . .
C33 C 0.36869(19) 0.1336(3) 0.5319(2) 0.0194(8) Uani 1 1 d . . . . .
H33 H 0.3219 0.1511 0.5100 0.023 Uiso 1 1 calc R U . . .
C34 C 0.3645(2) 0.1815(3) 0.36673(18) 0.0196(7) Uani 1 1 d . . . . .
C35 C 0.3928(2) 0.0969(4) 0.31805(19) 0.0261(8) Uani 1 1 d . . . . .
H35 H 0.4456 0.0866 0.3128 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3430(3) 0.0267(4) 0.2766(2) 0.0346(11) Uani 1 1 d . . . . .
H36 H 0.3620 -0.0323 0.2438 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2667(3) 0.0431(4) 0.2835(2) 0.0356(11) Uani 1 1 d . . . . .
H37 H 0.2332 -0.0031 0.2546 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2384(2) 0.1264(4) 0.3325(2) 0.0316(9) Uani 1 1 d . . . . .
H38 H 0.1855 0.1359 0.3375 0.038 Uiso 1 1 calc R U . . .
C39 C 0.2863(2) 0.1957(4) 0.3740(2) 0.0256(8) Uani 1 1 d . . . . .
H39 H 0.2664 0.2530 0.4073 0.031 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 2.2222(9) . ?
Au1 Cl1 2.2937(9) . ?
P1 C1 1.844(3) . ?
P1 C25 1.845(4) . ?
P1 S1 2.1178(12) . ?
P2 C28 1.817(3) . ?
P2 C34 1.826(4) . ?
P2 S2 1.9382(13) . ?
P2 S1 2.1320(13) . ?
C1 C2 1.418(5) . ?
C1 C6 1.422(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.505(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C6 C16 1.497(5) . ?
C7 C8 1.403(5) . ?
C7 C12 1.406(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.501(5) . ?
C9 C10 1.384(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(6) . ?
C10 C14 1.504(6) . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.499(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.403(5) . ?
C16 C21 1.414(5) . ?
C17 C18 1.402(5) . ?
C17 C22 1.505(5) . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 C23 1.514(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.509(5) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.534(5) . ?
C25 C27 1.537(5) . ?
C25 H25 1.0000 . ?
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 C33 1.391(5) . ?
C28 C29 1.391(5) . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.388(5) . ?
C34 C39 1.406(5) . ?
C35 C36 1.403(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(5) . ?
C38 H38 0.9500 . ?
C39 H39 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 175.73(3) . . ?
C1 P1 C25 104.73(16) . . ?
C1 P1 S1 107.41(11) . . ?
C25 P1 S1 100.59(12) . . ?
C1 P1 Au1 117.85(11) . . ?
C25 P1 Au1 110.49(11) . . ?
S1 P1 Au1 114.01(5) . . ?
C28 P2 C34 105.73(16) . . ?
C28 P2 S2 113.62(12) . . ?
C34 P2 S2 113.89(12) . . ?
C28 P2 S1 106.20(11) . . ?
C34 P2 S1 97.78(12) . . ?
S2 P2 S1 117.88(6) . . ?
P1 S1 P2 105.63(5) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 P1 118.2(2) . . ?
C6 C1 P1 121.9(2) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C7 115.2(3) . . ?
C1 C2 C7 125.5(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C16 116.0(3) . . ?
C1 C6 C16 124.8(3) . . ?
C8 C7 C12 119.8(3) . . ?
C8 C7 C2 118.6(3) . . ?
C12 C7 C2 121.1(4) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 C13 119.9(4) . . ?
C7 C8 C13 121.2(3) . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 C14 121.5(4) . . ?
C11 C10 C14 120.9(4) . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C7 118.9(4) . . ?
C11 C12 C15 119.9(4) . . ?
C7 C12 C15 121.2(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.0(3) . . ?
C17 C16 C6 121.6(3) . . ?
C21 C16 C6 118.2(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C22 119.0(3) . . ?
C16 C17 C22 122.2(3) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C23 120.8(3) . . ?
C18 C19 C23 120.9(3) . . ?
C19 C20 C21 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 118.7(3) . . ?
C20 C21 C24 120.7(3) . . ?
C16 C21 C24 120.6(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 110.0(3) . . ?
C26 C25 P1 110.5(2) . . ?
C27 C25 P1 109.3(3) . . ?
C26 C25 H25 109.0 . . ?
C27 C25 H25 109.0 . . ?
P1 C25 H25 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 120.1(3) . . ?
C33 C28 P2 120.0(3) . . ?
C29 C28 P2 119.9(3) . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.1(3) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C39 119.6(3) . . ?
C35 C34 P2 116.8(3) . . ?
C39 C34 P2 123.6(3) . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.3(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 P1 C1 C2 -113.3(3) . . . . ?
S1 P1 C1 C2 140.3(2) . . . . ?
Au1 P1 C1 C2 9.9(3) . . . . ?
C25 P1 C1 C6 57.3(3) . . . . ?
S1 P1 C1 C6 -49.0(3) . . . . ?
Au1 P1 C1 C6 -179.4(2) . . . . ?
C6 C1 C2 C3 -5.2(5) . . . . ?
P1 C1 C2 C3 165.7(3) . . . . ?
C6 C1 C2 C7 168.9(3) . . . . ?
P1 C1 C2 C7 -20.2(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C7 C2 C3 C4 -174.3(3) . . . . ?
C2 C3 C4 C5 3.5(6) . . . . ?
C3 C4 C5 C6 -2.6(6) . . . . ?
C4 C5 C6 C1 -2.1(5) . . . . ?
C4 C5 C6 C16 172.2(3) . . . . ?
C2 C1 C6 C5 6.0(5) . . . . ?
P1 C1 C6 C5 -164.5(3) . . . . ?
C2 C1 C6 C16 -167.8(3) . . . . ?
P1 C1 C6 C16 21.7(4) . . . . ?
C3 C2 C7 C8 100.0(4) . . . . ?
C1 C2 C7 C8 -74.3(4) . . . . ?
C3 C2 C7 C12 -71.5(4) . . . . ?
C1 C2 C7 C12 114.2(4) . . . . ?
C12 C7 C8 C9 -3.5(5) . . . . ?
C2 C7 C8 C9 -175.2(3) . . . . ?
C12 C7 C8 C13 175.2(3) . . . . ?
C2 C7 C8 C13 3.6(5) . . . . ?
C7 C8 C9 C10 2.3(6) . . . . ?
C13 C8 C9 C10 -176.4(4) . . . . ?
C8 C9 C10 C11 1.4(6) . . . . ?
C8 C9 C10 C14 179.9(4) . . . . ?
C9 C10 C11 C12 -4.1(6) . . . . ?
C14 C10 C11 C12 177.5(4) . . . . ?
C10 C11 C12 C7 2.9(6) . . . . ?
C10 C11 C12 C15 -176.7(4) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
C2 C7 C12 C11 172.4(3) . . . . ?
C8 C7 C12 C15 -179.3(3) . . . . ?
C2 C7 C12 C15 -7.9(5) . . . . ?
C5 C6 C16 C17 80.9(4) . . . . ?
C1 C6 C16 C17 -105.2(4) . . . . ?
C5 C6 C16 C21 -93.5(4) . . . . ?
C1 C6 C16 C21 80.4(4) . . . . ?
C21 C16 C17 C18 -6.2(5) . . . . ?
C6 C16 C17 C18 179.5(3) . . . . ?
C21 C16 C17 C22 170.9(3) . . . . ?
C6 C16 C17 C22 -3.3(5) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C22 C17 C18 C19 -176.2(3) . . . . ?
C17 C18 C19 C20 4.0(5) . . . . ?
C17 C18 C19 C23 -177.1(3) . . . . ?
C18 C19 C20 C21 -4.0(5) . . . . ?
C23 C19 C20 C21 177.2(3) . . . . ?
C19 C20 C21 C16 -1.1(5) . . . . ?
C19 C20 C21 C24 177.8(3) . . . . ?
C17 C16 C21 C20 6.3(5) . . . . ?
C6 C16 C21 C20 -179.2(3) . . . . ?
C17 C16 C21 C24 -172.6(3) . . . . ?
C6 C16 C21 C24 1.9(5) . . . . ?
C1 P1 C25 C26 56.2(3) . . . . ?
S1 P1 C25 C26 167.5(2) . . . . ?
Au1 P1 C25 C26 -71.7(3) . . . . ?
C1 P1 C25 C27 177.4(2) . . . . ?
S1 P1 C25 C27 -71.3(3) . . . . ?
Au1 P1 C25 C27 49.5(3) . . . . ?
C34 P2 C28 C33 -41.5(3) . . . . ?
S2 P2 C28 C33 -167.1(2) . . . . ?
S1 P2 C28 C33 61.7(3) . . . . ?
C34 P2 C28 C29 137.1(3) . . . . ?
S2 P2 C28 C29 11.5(3) . . . . ?
S1 P2 C28 C29 -119.7(3) . . . . ?
C33 C28 C29 C30 0.3(5) . . . . ?
P2 C28 C29 C30 -178.3(3) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C29 C28 C33 C32 0.0(5) . . . . ?
P2 C28 C33 C32 178.6(3) . . . . ?
C31 C32 C33 C28 -0.7(5) . . . . ?
C28 P2 C34 C35 -98.8(3) . . . . ?
S2 P2 C34 C35 26.7(3) . . . . ?
S1 P2 C34 C35 151.9(3) . . . . ?
C28 P2 C34 C39 78.5(3) . . . . ?
S2 P2 C34 C39 -156.1(3) . . . . ?
S1 P2 C34 C39 -30.9(3) . . . . ?
C39 C34 C35 C36 0.0(6) . . . . ?
P2 C34 C35 C36 177.4(3) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
C35 C36 C37 C38 -1.6(6) . . . . ?
C36 C37 C38 C39 1.2(6) . . . . ?
C37 C38 C39 C34 -0.2(6) . . . . ?
C35 C34 C39 C38 -0.4(6) . . . . ?
P2 C34 C39 C38 -177.6(3) . . . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_is_ls214_1
_database_code_depnum_ccdc_archive 'CCDC 2101227'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 Au Cl O P'
_chemical_formula_sum            'C38 H47 Au Cl O P'
_chemical_formula_weight         783.14

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'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   11.9543(16)
_cell_length_b                   21.211(3)
_cell_length_c                   13.1411(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.077(3)
_cell_angle_gamma                90
_cell_volume                     3319.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      34.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.590
_shelx_estimated_absorpt_T_min   0.199
_shelx_estimated_absorpt_T_max   0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5835
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76813
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11972
_reflns_number_gt                10278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+2.3957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11972
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.60084(2) 0.62959(2) 0.50305(2) 0.01422(2) Uani 1 1 d . . . . .
Cl1 Cl 0.53879(5) 0.62358(2) 0.66277(4) 0.02201(10) Uani 1 1 d . . . . .
P1 P 0.64191(4) 0.63996(2) 0.34074(4) 0.01271(9) Uani 1 1 d . . . . .
O1 O 0.58812(14) 0.73739(7) 0.21377(12) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.77015(15) 0.60187(8) 0.30171(14) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.79521(16) 0.60162(9) 0.19831(15) 0.0142(3) Uani 1 1 d . . . . .
C3 C 0.88183(17) 0.56323(10) 0.16938(16) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.8959 0.5613 0.0994 0.022 Uiso 1 1 calc R U . . .
C4 C 0.94736(19) 0.52803(11) 0.23971(17) 0.0225(4) Uani 1 1 d . . . . .
H4 H 1.0059 0.5022 0.2183 0.027 Uiso 1 1 calc R U . . .
C5 C 0.92730(18) 0.53050(10) 0.34189(17) 0.0205(4) Uani 1 1 d . . . . .
H5 H 0.9745 0.5075 0.3906 0.025 Uiso 1 1 calc R U . . .
C6 C 0.83913(16) 0.56617(9) 0.37453(15) 0.0150(3) Uani 1 1 d . . . . .
C7 C 0.74742(16) 0.64510(9) 0.11506(15) 0.0139(3) Uani 1 1 d . . . . .
C8 C 0.79725(17) 0.70499(9) 0.11051(15) 0.0158(3) Uani 1 1 d . . . . .
C9 C 0.76702(18) 0.74423(10) 0.02803(16) 0.0191(4) Uani 1 1 d . . . . .
H9 H 0.8004 0.7848 0.0256 0.023 Uiso 1 1 calc R U . . .
C10 C 0.68920(18) 0.72558(10) -0.05101(16) 0.0189(4) Uani 1 1 d . . . . .
C11 C 0.64144(17) 0.66606(10) -0.04611(16) 0.0189(4) Uani 1 1 d . . . . .
H11 H 0.5871 0.6531 -0.0991 0.023 Uiso 1 1 calc R U . . .
C12 C 0.67126(17) 0.62462(9) 0.03488(15) 0.0154(3) Uani 1 1 d . . . . .
C13 C 0.88630(19) 0.72612(10) 0.19123(17) 0.0212(4) Uani 1 1 d . . . . .
H13A H 0.9497 0.6967 0.1940 0.032 Uiso 1 1 calc R U . . .
H13B H 0.8551 0.7271 0.2577 0.032 Uiso 1 1 calc R U . . .
H13C H 0.9122 0.7684 0.1746 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6619(2) 0.76679(12) -0.14329(19) 0.0292(5) Uani 1 1 d . . . . .
H14A H 0.7053 0.7527 -0.1990 0.044 Uiso 1 1 calc R U . . .
H14B H 0.6812 0.8106 -0.1259 0.044 Uiso 1 1 calc R U . . .
H14C H 0.5815 0.7638 -0.1650 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6249(2) 0.55848(10) 0.02930(17) 0.0219(4) Uani 1 1 d . . . . .
H15A H 0.6561 0.5357 -0.0265 0.033 Uiso 1 1 calc R U . . .
H15B H 0.5429 0.5601 0.0168 0.033 Uiso 1 1 calc R U . . .
H15C H 0.6455 0.5367 0.0940 0.033 Uiso 1 1 calc R U . . .
C16 C 0.82857(16) 0.56424(9) 0.48680(15) 0.0159(3) Uani 1 1 d . . . . .
C17 C 0.77223(18) 0.51387(10) 0.52970(17) 0.0203(4) Uani 1 1 d . . . . .
C18 C 0.76605(18) 0.51284(12) 0.63498(18) 0.0259(5) Uani 1 1 d . . . . .
H18 H 0.7287 0.4787 0.6642 0.031 Uiso 1 1 calc R U . . .
C19 C 0.81237(19) 0.55982(13) 0.69866(17) 0.0269(5) Uani 1 1 d . . . . .
C20 C 0.87482(19) 0.60671(12) 0.65591(17) 0.0245(4) Uani 1 1 d . . . . .
H20 H 0.9105 0.6381 0.6990 0.029 Uiso 1 1 calc R U . . .
C21 C 0.88633(17) 0.60874(10) 0.55124(16) 0.0187(4) Uani 1 1 d . . . . .
C22 C 0.7187(2) 0.46145(11) 0.4655(2) 0.0310(5) Uani 1 1 d . . . . .
H22A H 0.6377 0.4690 0.4538 0.046 Uiso 1 1 calc R U . . .
H22B H 0.7320 0.4212 0.5011 0.046 Uiso 1 1 calc R U . . .
H22C H 0.7515 0.4600 0.3998 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7932(2) 0.56010(17) 0.81055(19) 0.0412(7) Uani 1 1 d . . . . .
H23A H 0.7149 0.5714 0.8184 0.062 Uiso 1 1 calc R U . . .
H23B H 0.8432 0.5910 0.8465 0.062 Uiso 1 1 calc R U . . .
H23C H 0.8089 0.5181 0.8394 0.062 Uiso 1 1 calc R U . . .
C24 C 0.96671(19) 0.65522(11) 0.51102(19) 0.0247(4) Uani 1 1 d . . . . .
H24A H 0.9387 0.6682 0.4419 0.037 Uiso 1 1 calc R U . . .
H24B H 1.0406 0.6355 0.5092 0.037 Uiso 1 1 calc R U . . .
H24C H 0.9732 0.6922 0.5558 0.037 Uiso 1 1 calc R U . . .
C25 C 0.52414(16) 0.60822(10) 0.25685(15) 0.0168(3) Uani 1 1 d . . . . .
H25 H 0.5356 0.6191 0.1845 0.020 Uiso 1 1 calc R U . . .
C26 C 0.51865(19) 0.53666(10) 0.26703(18) 0.0226(4) Uani 1 1 d . . . . .
H26A H 0.4580 0.5202 0.2193 0.034 Uiso 1 1 calc R U . . .
H26B H 0.5042 0.5256 0.3371 0.034 Uiso 1 1 calc R U . . .
H26C H 0.5903 0.5182 0.2513 0.034 Uiso 1 1 calc R U . . .
C27 C 0.41451(18) 0.63815(11) 0.28480(18) 0.0230(4) Uani 1 1 d . . . . .
H27A H 0.4176 0.6839 0.2744 0.035 Uiso 1 1 calc R U . . .
H27B H 0.4043 0.6293 0.3566 0.035 Uiso 1 1 calc R U . . .
H27C H 0.3514 0.6205 0.2413 0.035 Uiso 1 1 calc R U . . .
C28 C 0.63400(17) 0.72747(9) 0.29777(15) 0.0155(3) Uani 1 1 d . . . . .
C29 C 0.66482(17) 0.78052(9) 0.37300(15) 0.0160(3) Uani 1 1 d . . . . .
C30 C 0.76396(18) 0.76511(10) 0.45150(16) 0.0189(4) Uani 1 1 d . . . . .
H30A H 0.7482 0.7258 0.4881 0.023 Uiso 1 1 calc R U . . .
H30B H 0.8327 0.7585 0.4160 0.023 Uiso 1 1 calc R U . . .
C31 C 0.7828(2) 0.81935(10) 0.52820(18) 0.0244(4) Uani 1 1 d . . . . .
H31 H 0.8471 0.8088 0.5793 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6764(2) 0.82906(12) 0.58348(18) 0.0273(5) Uani 1 1 d . . . . .
H32A H 0.6888 0.8633 0.6344 0.033 Uiso 1 1 calc R U . . .
H32B H 0.6589 0.7900 0.6200 0.033 Uiso 1 1 calc R U . . .
C33 C 0.57754(19) 0.84618(10) 0.50544(17) 0.0225(4) Uani 1 1 d . . . . .
H33 H 0.5085 0.8532 0.5416 0.027 Uiso 1 1 calc R U . . .
C34 C 0.6059(2) 0.90634(10) 0.4482(2) 0.0266(5) Uani 1 1 d . . . . .
H34A H 0.5423 0.9176 0.3981 0.032 Uiso 1 1 calc R U . . .
H34B H 0.6183 0.9416 0.4973 0.032 Uiso 1 1 calc R U . . .
C35 C 0.71179(19) 0.89591(10) 0.39280(19) 0.0250(4) Uani 1 1 d . . . . .
H35 H 0.7295 0.9353 0.3556 0.030 Uiso 1 1 calc R U . . .
C36 C 0.69143(19) 0.84150(9) 0.31566(18) 0.0214(4) Uani 1 1 d . . . . .
H36A H 0.7591 0.8351 0.2785 0.026 Uiso 1 1 calc R U . . .
H36B H 0.6278 0.8521 0.2651 0.026 Uiso 1 1 calc R U . . .
C37 C 0.8101(2) 0.87968(11) 0.4707(2) 0.0291(5) Uani 1 1 d . . . . .
H37A H 0.8238 0.9149 0.5197 0.035 Uiso 1 1 calc R U . . .
H37B H 0.8789 0.8733 0.4353 0.035 Uiso 1 1 calc R U . . .
C38 C 0.55762(17) 0.79195(9) 0.42914(16) 0.0177(4) Uani 1 1 d . . . . .
H38A H 0.4938 0.8024 0.3787 0.021 Uiso 1 1 calc R U . . .
H38B H 0.5384 0.7531 0.4657 0.021 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 2.2414(6) . ?
Au1 Cl1 2.2907(6) . ?
P1 C25 1.837(2) . ?
P1 C1 1.8453(19) . ?
P1 C28 1.9400(19) . ?
O1 C28 1.207(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.424(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.504(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C16 1.492(3) . ?
C7 C12 1.399(3) . ?
C7 C8 1.407(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.503(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 C14 1.507(3) . ?
C11 C12 1.402(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.508(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(3) . ?
C16 C21 1.408(3) . ?
C17 C18 1.392(3) . ?
C17 C22 1.504(3) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C23 1.508(3) . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.505(3) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.526(3) . ?
C25 C27 1.530(3) . ?
C25 H25 1.0000 . ?
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 1.521(3) . ?
C29 C30 1.536(3) . ?
C29 C36 1.544(3) . ?
C29 C38 1.553(3) . ?
C30 C31 1.533(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.533(3) . ?
C31 C37 1.536(3) . ?
C31 H31 1.0000 . ?
C32 C33 1.538(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.531(3) . ?
C33 C34 1.534(3) . ?
C33 H33 1.0000 . ?
C34 C35 1.531(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.528(4) . ?
C35 C36 1.541(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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 173.372(18) . . ?
C25 P1 C1 106.51(9) . . ?
C25 P1 C28 99.26(9) . . ?
C1 P1 C28 111.00(8) . . ?
C25 P1 Au1 108.32(7) . . ?
C1 P1 Au1 118.61(6) . . ?
C28 P1 Au1 111.20(6) . . ?
C2 C1 C6 118.90(17) . . ?
C2 C1 P1 121.29(14) . . ?
C6 C1 P1 119.46(14) . . ?
C3 C2 C1 119.21(17) . . ?
C3 C2 C7 113.74(17) . . ?
C1 C2 C7 126.59(17) . . ?
C4 C3 C2 121.66(19) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.52(19) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.23(19) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.33(18) . . ?
C5 C6 C16 114.91(17) . . ?
C1 C6 C16 125.74(17) . . ?
C12 C7 C8 119.87(18) . . ?
C12 C7 C2 122.50(17) . . ?
C8 C7 C2 116.72(17) . . ?
C9 C8 C7 119.51(19) . . ?
C9 C8 C13 119.42(18) . . ?
C7 C8 C13 121.02(18) . . ?
C8 C9 C10 121.57(19) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 118.35(19) . . ?
C9 C10 C14 121.3(2) . . ?
C11 C10 C14 120.3(2) . . ?
C10 C11 C12 121.81(19) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 118.80(18) . . ?
C7 C12 C15 122.50(18) . . ?
C11 C12 C15 118.60(18) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.66(19) . . ?
C17 C16 C6 120.14(18) . . ?
C21 C16 C6 119.77(18) . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 C22 119.2(2) . . ?
C16 C17 C22 122.1(2) . . ?
C19 C18 C17 122.4(2) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 118.1(2) . . ?
C18 C19 C23 120.3(2) . . ?
C20 C19 C23 121.6(3) . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 119.1(2) . . ?
C20 C21 C24 119.2(2) . . ?
C16 C21 C24 121.50(19) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 110.32(17) . . ?
C26 C25 P1 110.40(14) . . ?
C27 C25 P1 109.33(15) . . ?
C26 C25 H25 108.9 . . ?
C27 C25 H25 108.9 . . ?
P1 C25 H25 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 121.99(17) . . ?
O1 C28 P1 116.07(15) . . ?
C29 C28 P1 121.05(14) . . ?
C28 C29 C30 114.03(16) . . ?
C28 C29 C36 110.54(17) . . ?
C30 C29 C36 109.02(17) . . ?
C28 C29 C38 105.16(16) . . ?
C30 C29 C38 109.53(17) . . ?
C36 C29 C38 108.37(16) . . ?
C31 C30 C29 109.97(17) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 109.45(19) . . ?
C32 C31 C37 110.05(19) . . ?
C30 C31 C37 109.1(2) . . ?
C32 C31 H31 109.4 . . ?
C30 C31 H31 109.4 . . ?
C37 C31 H31 109.4 . . ?
C31 C32 C33 109.65(19) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C38 C33 C34 109.42(18) . . ?
C38 C33 C32 108.97(17) . . ?
C34 C33 C32 109.4(2) . . ?
C38 C33 H33 109.7 . . ?
C34 C33 H33 109.7 . . ?
C32 C33 H33 109.7 . . ?
C35 C34 C33 109.93(18) . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C37 C35 C34 109.5(2) . . ?
C37 C35 C36 109.82(18) . . ?
C34 C35 C36 109.39(18) . . ?
C37 C35 H35 109.4 . . ?
C34 C35 H35 109.4 . . ?
C36 C35 H35 109.4 . . ?
C35 C36 C29 109.49(18) . . ?
C35 C36 H36A 109.8 . . ?
C29 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C29 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C35 C37 C31 109.45(19) . . ?
C35 C37 H37A 109.8 . . ?
C31 C37 H37A 109.8 . . ?
C35 C37 H37B 109.8 . . ?
C31 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C33 C38 C29 109.96(17) . . ?
C33 C38 H38A 109.7 . . ?
C29 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C29 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?

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
C25 P1 C1 C2 51.63(17) . . . . ?
C28 P1 C1 C2 -55.43(17) . . . . ?
Au1 P1 C1 C2 173.98(12) . . . . ?
C25 P1 C1 C6 -121.47(15) . . . . ?
C28 P1 C1 C6 131.46(15) . . . . ?
Au1 P1 C1 C6 0.87(17) . . . . ?
C6 C1 C2 C3 4.2(3) . . . . ?
P1 C1 C2 C3 -168.91(15) . . . . ?
C6 C1 C2 C7 -167.50(18) . . . . ?
P1 C1 C2 C7 19.4(3) . . . . ?
C1 C2 C3 C4 -3.4(3) . . . . ?
C7 C2 C3 C4 169.4(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C5 C6 C16 -179.8(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
P1 C1 C6 C5 171.41(15) . . . . ?
C2 C1 C6 C16 176.26(18) . . . . ?
P1 C1 C6 C16 -10.5(3) . . . . ?
C3 C2 C7 C12 78.5(2) . . . . ?
C1 C2 C7 C12 -109.3(2) . . . . ?
C3 C2 C7 C8 -90.5(2) . . . . ?
C1 C2 C7 C8 81.6(2) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
C2 C7 C8 C9 171.76(18) . . . . ?
C12 C7 C8 C13 -174.94(19) . . . . ?
C2 C7 C8 C13 -5.6(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C13 C8 C9 C10 176.8(2) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C8 C9 C10 C14 -176.3(2) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C14 C10 C11 C12 175.1(2) . . . . ?
C8 C7 C12 C11 -3.6(3) . . . . ?
C2 C7 C12 C11 -172.24(18) . . . . ?
C8 C7 C12 C15 172.99(19) . . . . ?
C2 C7 C12 C15 4.3(3) . . . . ?
C10 C11 C12 C7 3.0(3) . . . . ?
C10 C11 C12 C15 -173.72(19) . . . . ?
C5 C6 C16 C17 -82.8(2) . . . . ?
C1 C6 C16 C17 99.0(2) . . . . ?
C5 C6 C16 C21 89.7(2) . . . . ?
C1 C6 C16 C21 -88.5(2) . . . . ?
C21 C16 C17 C18 6.2(3) . . . . ?
C6 C16 C17 C18 178.62(18) . . . . ?
C21 C16 C17 C22 -173.9(2) . . . . ?
C6 C16 C17 C22 -1.4(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C22 C17 C18 C19 -179.3(2) . . . . ?
C17 C18 C19 C20 -5.3(3) . . . . ?
C17 C18 C19 C23 173.7(2) . . . . ?
C18 C19 C20 C21 3.2(3) . . . . ?
C23 C19 C20 C21 -175.7(2) . . . . ?
C19 C20 C21 C16 3.4(3) . . . . ?
C19 C20 C21 C24 -172.1(2) . . . . ?
C17 C16 C21 C20 -8.1(3) . . . . ?
C6 C16 C21 C20 179.41(18) . . . . ?
C17 C16 C21 C24 167.27(19) . . . . ?
C6 C16 C21 C24 -5.2(3) . . . . ?
C1 P1 C25 C26 58.69(16) . . . . ?
C28 P1 C25 C26 173.97(15) . . . . ?
Au1 P1 C25 C26 -69.93(15) . . . . ?
C1 P1 C25 C27 -179.77(14) . . . . ?
C28 P1 C25 C27 -64.49(15) . . . . ?
Au1 P1 C25 C27 51.61(15) . . . . ?
O1 C28 C29 C30 -154.1(2) . . . . ?
P1 C28 C29 C30 37.1(2) . . . . ?
O1 C28 C29 C36 -30.9(3) . . . . ?
P1 C28 C29 C36 160.37(14) . . . . ?
O1 C28 C29 C38 85.9(2) . . . . ?
P1 C28 C29 C38 -82.87(18) . . . . ?
C28 C29 C30 C31 -175.88(18) . . . . ?
C36 C29 C30 C31 60.1(2) . . . . ?
C38 C29 C30 C31 -58.4(2) . . . . ?
C29 C30 C31 C32 59.7(2) . . . . ?
C29 C30 C31 C37 -60.7(2) . . . . ?
C30 C31 C32 C33 -60.9(2) . . . . ?
C37 C31 C32 C33 59.0(2) . . . . ?
C31 C32 C33 C38 60.9(2) . . . . ?
C31 C32 C33 C34 -58.7(2) . . . . ?
C38 C33 C34 C35 -59.8(2) . . . . ?
C32 C33 C34 C35 59.6(2) . . . . ?
C33 C34 C35 C37 -60.3(2) . . . . ?
C33 C34 C35 C36 60.0(2) . . . . ?
C37 C35 C36 C29 59.5(2) . . . . ?
C34 C35 C36 C29 -60.6(2) . . . . ?
C28 C29 C36 C35 174.89(17) . . . . ?
C30 C29 C36 C35 -59.0(2) . . . . ?
C38 C29 C36 C35 60.1(2) . . . . ?
C34 C35 C37 C31 59.9(2) . . . . ?
C36 C35 C37 C31 -60.2(3) . . . . ?
C32 C31 C37 C35 -59.6(2) . . . . ?
C30 C31 C37 C35 60.5(2) . . . . ?
C34 C33 C38 C29 60.0(2) . . . . ?
C32 C33 C38 C29 -59.7(2) . . . . ?
C28 C29 C38 C33 -178.37(16) . . . . ?
C30 C29 C38 C33 58.7(2) . . . . ?
C36 C29 C38 C33 -60.1(2) . . . . ?

_refine_diff_density_max         1.547
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_is_ls199_1
_database_code_depnum_ccdc_archive 'CCDC 2101226'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

_vrf_PLAT910_is_ls199_1          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Obscured by the beamstop.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 O P'
_chemical_formula_sum            'C38 H47 O P'
_chemical_formula_weight         550.72

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'
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'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   16.877(3)
_cell_length_b                   12.631(2)
_cell_length_c                   15.359(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.831(4)
_cell_angle_gamma                90
_cell_volume                     3116.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9138
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      30.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.117
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65680
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.397
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9914
_reflns_number_gt                7458
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+1.0415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9914
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
C1 C 0.73100(8) 0.41562(10) 0.85238(8) 0.0183(2) Uani 1 1 d . . . . .
C2 C 0.67619(8) 0.42013(11) 0.90562(9) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.70818(9) 0.42479(15) 1.00104(10) 0.0344(4) Uani 1 1 d . . . . .
H3 H 0.6707 0.4288 1.0361 0.041 Uiso 1 1 calc R U . . .
C4 C 0.79248(10) 0.42375(19) 1.04547(10) 0.0449(5) Uani 1 1 d . . . . .
H4 H 0.8130 0.4269 1.1103 0.054 Uiso 1 1 calc R U . . .
C5 C 0.84688(9) 0.41806(16) 0.99414(10) 0.0381(4) Uani 1 1 d . . . . .
H5 H 0.9052 0.4167 1.0242 0.046 Uiso 1 1 calc R U . . .
C6 C 0.81753(8) 0.41423(12) 0.89920(9) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.58314(8) 0.41545(11) 0.87186(8) 0.0194(2) Uani 1 1 d . . . . .
C8 C 0.53622(8) 0.50725(11) 0.86939(9) 0.0219(3) Uani 1 1 d . . . . .
C9 C 0.44991(8) 0.49829(11) 0.84801(9) 0.0225(3) Uani 1 1 d . . . . .
H9 H 0.4177 0.5606 0.8453 0.027 Uiso 1 1 calc R U . . .
C10 C 0.40976(8) 0.40139(11) 0.83068(9) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.45752(8) 0.31091(11) 0.83330(9) 0.0225(3) Uani 1 1 d . . . . .
H11 H 0.4308 0.2440 0.8206 0.027 Uiso 1 1 calc R U . . .
C12 C 0.54386(8) 0.31654(11) 0.85415(9) 0.0203(2) Uani 1 1 d . . . . .
C13 C 0.57702(10) 0.61449(12) 0.88952(12) 0.0313(3) Uani 1 1 d . . . . .
H13A H 0.5371 0.6694 0.8591 0.047 Uiso 1 1 calc R U . . .
H13B H 0.6253 0.6170 0.8668 0.047 Uiso 1 1 calc R U . . .
H13C H 0.5952 0.6268 0.9557 0.047 Uiso 1 1 calc R U . . .
C14 C 0.31710(8) 0.39353(13) 0.81215(10) 0.0285(3) Uani 1 1 d . . . . .
H14A H 0.3050 0.3785 0.8694 0.043 Uiso 1 1 calc R U . . .
H14B H 0.2950 0.3363 0.7683 0.043 Uiso 1 1 calc R U . . .
H14C H 0.2909 0.4606 0.7867 0.043 Uiso 1 1 calc R U . . .
C15 C 0.59444(9) 0.21767(11) 0.85711(11) 0.0278(3) Uani 1 1 d . . . . .
H15A H 0.5589 0.1554 0.8534 0.042 Uiso 1 1 calc R U . . .
H15B H 0.6404 0.2157 0.9145 0.042 Uiso 1 1 calc R U . . .
H15C H 0.6169 0.2176 0.8054 0.042 Uiso 1 1 calc R U . . .
C16 C 0.88300(7) 0.40971(11) 0.85156(8) 0.0195(2) Uani 1 1 d . . . . .
C17 C 0.90449(8) 0.31358(11) 0.81884(9) 0.0214(2) Uani 1 1 d . . . . .
C18 C 0.96893(8) 0.31228(11) 0.77982(9) 0.0226(3) Uani 1 1 d . . . . .
H18 H 0.9830 0.2472 0.7572 0.027 Uiso 1 1 calc R U . . .
C19 C 1.01325(8) 0.40278(11) 0.77285(9) 0.0204(2) Uani 1 1 d . . . . .
C20 C 0.99281(8) 0.49625(10) 0.80835(9) 0.0202(2) Uani 1 1 d . . . . .
H20 H 1.0232 0.5587 0.8052 0.024 Uiso 1 1 calc R U . . .
C21 C 0.92914(8) 0.50142(10) 0.84847(9) 0.0198(2) Uani 1 1 d . . . . .
C22 C 0.86057(10) 0.21183(12) 0.82631(12) 0.0327(3) Uani 1 1 d . . . . .
H22A H 0.8136 0.2014 0.7707 0.049 Uiso 1 1 calc R U . . .
H22B H 0.8400 0.2153 0.8794 0.049 Uiso 1 1 calc R U . . .
H22C H 0.8995 0.1525 0.8338 0.049 Uiso 1 1 calc R U . . .
C23 C 1.08139(9) 0.39999(12) 0.72851(11) 0.0303(3) Uani 1 1 d . . . . .
H23A H 1.0568 0.4019 0.6619 0.045 Uiso 1 1 calc R U . . .
H23B H 1.1139 0.3349 0.7463 0.045 Uiso 1 1 calc R U . . .
H23C H 1.1179 0.4614 0.7485 0.045 Uiso 1 1 calc R U . . .
C24 C 0.91266(9) 0.60396(12) 0.88994(11) 0.0293(3) Uani 1 1 d . . . . .
H24A H 0.9325 0.5984 0.9568 0.044 Uiso 1 1 calc R U . . .
H24B H 0.8527 0.6185 0.8698 0.044 Uiso 1 1 calc R U . . .
H24C H 0.9420 0.6617 0.8703 0.044 Uiso 1 1 calc R U . . .
C25 C 0.59325(8) 0.39076(10) 0.66924(8) 0.0192(2) Uani 1 1 d . . . . .
H25 H 0.5698 0.3464 0.7093 0.023 Uiso 1 1 calc R U . . .
C26 C 0.57901(9) 0.32890(12) 0.58005(9) 0.0273(3) Uani 1 1 d . . . . .
H26A H 0.5191 0.3191 0.5507 0.041 Uiso 1 1 calc R U . . .
H26B H 0.6061 0.2596 0.5934 0.041 Uiso 1 1 calc R U . . .
H26C H 0.6027 0.3684 0.5390 0.041 Uiso 1 1 calc R U . . .
C27 C 0.54360(8) 0.49333(12) 0.65232(10) 0.0252(3) Uani 1 1 d . . . . .
H27A H 0.5558 0.5331 0.6032 0.038 Uiso 1 1 calc R U . . .
H27B H 0.5590 0.5359 0.7084 0.038 Uiso 1 1 calc R U . . .
H27C H 0.4840 0.4770 0.6346 0.038 Uiso 1 1 calc R U . . .
C28 C 0.72964(7) 0.53960(10) 0.69631(8) 0.0183(2) Uani 1 1 d . . . . .
C29 C 0.76194(8) 0.55884(10) 0.61456(8) 0.0184(2) Uani 1 1 d . . . . .
C30 C 0.80879(9) 0.46285(11) 0.59366(9) 0.0225(3) Uani 1 1 d . . . . .
H30A H 0.7709 0.4011 0.5784 0.027 Uiso 1 1 calc R U . . .
H30B H 0.8559 0.4448 0.6483 0.027 Uiso 1 1 calc R U . . .
C31 C 0.84166(10) 0.48755(13) 0.51312(10) 0.0294(3) Uani 1 1 d . . . . .
H31 H 0.8727 0.4248 0.5007 0.035 Uiso 1 1 calc R U . . .
C32 C 0.76806(10) 0.51166(14) 0.42848(10) 0.0347(4) Uani 1 1 d . . . . .
H32A H 0.7306 0.4495 0.4131 0.042 Uiso 1 1 calc R U . . .
H32B H 0.7884 0.5266 0.3758 0.042 Uiso 1 1 calc R U . . .
C33 C 0.72028(9) 0.60774(13) 0.44729(10) 0.0319(3) Uani 1 1 d . . . . .
H33 H 0.6722 0.6233 0.3918 0.038 Uiso 1 1 calc R U . . .
C34 C 0.77859(10) 0.70348(13) 0.46923(11) 0.0334(3) Uani 1 1 d . . . . .
H34A H 0.7482 0.7663 0.4808 0.040 Uiso 1 1 calc R U . . .
H34B H 0.7989 0.7193 0.4166 0.040 Uiso 1 1 calc R U . . .
C35 C 0.85242(9) 0.67932(12) 0.55390(10) 0.0283(3) Uani 1 1 d . . . . .
H35 H 0.8905 0.7419 0.5685 0.034 Uiso 1 1 calc R U . . .
C36 C 0.89981(9) 0.58333(13) 0.53577(10) 0.0306(3) Uani 1 1 d . . . . .
H36A H 0.9477 0.5680 0.5905 0.037 Uiso 1 1 calc R U . . .
H36B H 0.9215 0.5983 0.4840 0.037 Uiso 1 1 calc R U . . .
C37 C 0.82057(8) 0.65559(11) 0.63529(10) 0.0238(3) Uani 1 1 d . . . . .
H37A H 0.7904 0.7180 0.6480 0.029 Uiso 1 1 calc R U . . .
H37B H 0.8683 0.6413 0.6904 0.029 Uiso 1 1 calc R U . . .
C38 C 0.68797(8) 0.58510(12) 0.52886(9) 0.0257(3) Uani 1 1 d . . . . .
H38A H 0.6487 0.5247 0.5142 0.031 Uiso 1 1 calc R U . . .
H38B H 0.6578 0.6478 0.5411 0.031 Uiso 1 1 calc R U . . .
O1 O 0.71879(6) 0.61263(8) 0.74256(7) 0.0257(2) Uani 1 1 d . . . . .
P1 P 0.70822(2) 0.39800(3) 0.72743(2) 0.01636(8) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4110(17) . ?
C1 C6 1.4167(17) . ?
C1 P1 1.8515(13) . ?
C2 C3 1.3993(19) . ?
C2 C7 1.4966(17) . ?
C3 C4 1.377(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3898(19) . ?
C5 H5 0.9500 . ?
C6 C16 1.5016(17) . ?
C7 C8 1.3981(18) . ?
C7 C12 1.4014(18) . ?
C8 C9 1.3963(18) . ?
C8 C13 1.5081(19) . ?
C9 C10 1.3848(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3920(19) . ?
C10 C14 1.5047(18) . ?
C11 C12 1.3947(18) . ?
C11 H11 0.9500 . ?
C12 C15 1.5055(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4035(18) . ?
C16 C21 1.4047(19) . ?
C17 C18 1.3933(18) . ?
C17 C22 1.5056(19) . ?
C18 C19 1.3880(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3876(18) . ?
C19 C23 1.5058(18) . ?
C20 C21 1.3943(17) . ?
C20 H20 0.9500 . ?
C21 C24 1.5064(19) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.5214(19) . ?
C25 C26 1.5307(18) . ?
C25 P1 1.8736(13) . ?
C25 H25 1.0000 . ?
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 O1 1.2118(16) . ?
C28 C29 1.5337(17) . ?
C28 P1 1.9142(13) . ?
C29 C30 1.5341(18) . ?
C29 C37 1.5431(18) . ?
C29 C38 1.5474(18) . ?
C30 C31 1.5348(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(2) . ?
C31 C36 1.529(2) . ?
C31 H31 1.0000 . ?
C32 C33 1.533(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(2) . ?
C33 C38 1.539(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.531(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.524(2) . ?
C35 C37 1.534(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.59(11) . . ?
C2 C1 P1 129.84(10) . . ?
C6 C1 P1 112.28(9) . . ?
C3 C2 C1 119.83(12) . . ?
C3 C2 C7 113.07(11) . . ?
C1 C2 C7 127.03(12) . . ?
C4 C3 C2 121.84(13) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.92(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.95(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.86(12) . . ?
C5 C6 C16 115.69(12) . . ?
C1 C6 C16 123.45(11) . . ?
C8 C7 C12 120.25(11) . . ?
C8 C7 C2 120.15(12) . . ?
C12 C7 C2 119.10(12) . . ?
C9 C8 C7 118.72(12) . . ?
C9 C8 C13 119.94(12) . . ?
C7 C8 C13 121.34(12) . . ?
C10 C9 C8 122.05(12) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.37(12) . . ?
C9 C10 C14 120.91(13) . . ?
C11 C10 C14 120.69(13) . . ?
C10 C11 C12 121.32(13) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 119.27(12) . . ?
C11 C12 C15 120.50(12) . . ?
C7 C12 C15 120.23(12) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.65(11) . . ?
C17 C16 C6 121.11(12) . . ?
C21 C16 C6 118.90(12) . . ?
C18 C17 C16 119.05(12) . . ?
C18 C17 C22 119.34(12) . . ?
C16 C17 C22 121.60(12) . . ?
C19 C18 C17 122.24(12) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 117.76(12) . . ?
C20 C19 C23 120.91(12) . . ?
C18 C19 C23 121.32(12) . . ?
C19 C20 C21 122.10(12) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.11(12) . . ?
C20 C21 C24 119.62(12) . . ?
C16 C21 C24 121.25(12) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 110.77(11) . . ?
C27 C25 P1 118.40(9) . . ?
C26 C25 P1 107.92(9) . . ?
C27 C25 H25 106.3 . . ?
C26 C25 H25 106.3 . . ?
P1 C25 H25 106.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 120.98(12) . . ?
O1 C28 P1 119.40(10) . . ?
C29 C28 P1 119.61(9) . . ?
C28 C29 C30 112.41(10) . . ?
C28 C29 C37 108.83(10) . . ?
C30 C29 C37 109.27(11) . . ?
C28 C29 C38 109.51(10) . . ?
C30 C29 C38 108.95(11) . . ?
C37 C29 C38 107.77(10) . . ?
C29 C30 C31 110.16(11) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 109.49(13) . . ?
C32 C31 C30 109.01(12) . . ?
C36 C31 C30 110.04(12) . . ?
C32 C31 H31 109.4 . . ?
C36 C31 H31 109.4 . . ?
C30 C31 H31 109.4 . . ?
C31 C32 C33 109.56(12) . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 109.10(13) . . ?
C34 C33 C38 109.39(13) . . ?
C32 C33 C38 110.15(12) . . ?
C34 C33 H33 109.4 . . ?
C32 C33 H33 109.4 . . ?
C38 C33 H33 109.4 . . ?
C33 C34 C35 109.31(12) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 109.84(13) . . ?
C36 C35 C37 109.13(12) . . ?
C34 C35 C37 109.51(12) . . ?
C36 C35 H35 109.4 . . ?
C34 C35 H35 109.4 . . ?
C37 C35 H35 109.4 . . ?
C35 C36 C31 109.56(12) . . ?
C35 C36 H36A 109.8 . . ?
C31 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C31 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C35 C37 C29 110.44(11) . . ?
C35 C37 H37A 109.6 . . ?
C29 C37 H37A 109.6 . . ?
C35 C37 H37B 109.6 . . ?
C29 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C33 C38 C29 109.74(11) . . ?
C33 C38 H38A 109.7 . . ?
C29 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C29 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C1 P1 C25 110.87(6) . . ?
C1 P1 C28 98.70(6) . . ?
C25 P1 C28 100.00(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
C6 C1 C2 C3 1.0(2) . . . . ?
P1 C1 C2 C3 174.39(12) . . . . ?
C6 C1 C2 C7 -175.82(13) . . . . ?
P1 C1 C2 C7 -2.5(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C7 C2 C3 C4 176.43(17) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C16 179.18(18) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
P1 C1 C6 C5 -174.99(13) . . . . ?
C2 C1 C6 C16 -179.91(13) . . . . ?
P1 C1 C6 C16 5.61(17) . . . . ?
C3 C2 C7 C8 77.69(17) . . . . ?
C1 C2 C7 C8 -105.26(16) . . . . ?
C3 C2 C7 C12 -94.14(16) . . . . ?
C1 C2 C7 C12 82.90(18) . . . . ?
C12 C7 C8 C9 -0.71(19) . . . . ?
C2 C7 C8 C9 -172.46(12) . . . . ?
C12 C7 C8 C13 179.10(13) . . . . ?
C2 C7 C8 C13 7.35(19) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C13 C8 C9 C10 -178.78(13) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C8 C9 C10 C14 177.10(13) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C14 C10 C11 C12 -177.29(12) . . . . ?
C10 C11 C12 C7 -0.7(2) . . . . ?
C10 C11 C12 C15 179.68(12) . . . . ?
C8 C7 C12 C11 0.55(19) . . . . ?
C2 C7 C12 C11 172.38(12) . . . . ?
C8 C7 C12 C15 -179.81(12) . . . . ?
C2 C7 C12 C15 -7.98(18) . . . . ?
C5 C6 C16 C17 99.97(17) . . . . ?
C1 C6 C16 C17 -80.61(18) . . . . ?
C5 C6 C16 C21 -73.35(18) . . . . ?
C1 C6 C16 C21 106.07(16) . . . . ?
C21 C16 C17 C18 -3.05(19) . . . . ?
C6 C16 C17 C18 -176.32(12) . . . . ?
C21 C16 C17 C22 175.94(13) . . . . ?
C6 C16 C17 C22 2.67(19) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C22 C17 C18 C19 -178.44(13) . . . . ?
C17 C18 C19 C20 1.5(2) . . . . ?
C17 C18 C19 C23 -178.61(13) . . . . ?
C18 C19 C20 C21 -1.14(19) . . . . ?
C23 C19 C20 C21 178.98(13) . . . . ?
C19 C20 C21 C16 -1.3(2) . . . . ?
C19 C20 C21 C24 177.00(12) . . . . ?
C17 C16 C21 C20 3.40(19) . . . . ?
C6 C16 C21 C20 176.82(12) . . . . ?
C17 C16 C21 C24 -174.87(12) . . . . ?
C6 C16 C21 C24 -1.45(18) . . . . ?
O1 C28 C29 C30 153.28(12) . . . . ?
P1 C28 C29 C30 -25.45(14) . . . . ?
O1 C28 C29 C37 32.10(16) . . . . ?
P1 C28 C29 C37 -146.63(9) . . . . ?
O1 C28 C29 C38 -85.47(15) . . . . ?
P1 C28 C29 C38 95.80(11) . . . . ?
C28 C29 C30 C31 -178.47(11) . . . . ?
C37 C29 C30 C31 -57.54(14) . . . . ?
C38 C29 C30 C31 59.96(14) . . . . ?
C29 C30 C31 C32 -61.13(15) . . . . ?
C29 C30 C31 C36 58.95(16) . . . . ?
C36 C31 C32 C33 -60.09(15) . . . . ?
C30 C31 C32 C33 60.33(15) . . . . ?
C31 C32 C33 C34 60.41(15) . . . . ?
C31 C32 C33 C38 -59.68(15) . . . . ?
C32 C33 C34 C35 -60.12(16) . . . . ?
C38 C33 C34 C35 60.43(17) . . . . ?
C33 C34 C35 C36 60.05(16) . . . . ?
C33 C34 C35 C37 -59.78(17) . . . . ?
C34 C35 C36 C31 -59.65(15) . . . . ?
C37 C35 C36 C31 60.41(15) . . . . ?
C32 C31 C36 C35 59.57(15) . . . . ?
C30 C31 C36 C35 -60.23(16) . . . . ?
C36 C35 C37 C29 -59.98(15) . . . . ?
C34 C35 C37 C29 60.29(16) . . . . ?
C28 C29 C37 C35 -178.47(11) . . . . ?
C30 C29 C37 C35 58.45(14) . . . . ?
C38 C29 C37 C35 -59.80(14) . . . . ?
C34 C33 C38 C29 -61.26(16) . . . . ?
C32 C33 C38 C29 58.65(15) . . . . ?
C28 C29 C38 C33 178.32(12) . . . . ?
C30 C29 C38 C33 -58.36(14) . . . . ?
C37 C29 C38 C33 60.09(15) . . . . ?
C2 C1 P1 C25 2.38(15) . . . . ?
C6 C1 P1 C25 176.01(10) . . . . ?
C2 C1 P1 C28 106.65(13) . . . . ?
C6 C1 P1 C28 -79.72(11) . . . . ?
C27 C25 P1 C1 78.34(11) . . . . ?
C26 C25 P1 C1 -154.90(9) . . . . ?
C27 C25 P1 C28 -25.06(11) . . . . ?
C26 C25 P1 C28 101.70(9) . . . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_ls_yp56
_database_code_depnum_ccdc_archive 'CCDC 2101225'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University Rostock
Germany
;
_audit_update_record             
;
2021-08-03 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H44 N P S'
_chemical_formula_sum            'C33 H44 N P S'
_chemical_formula_weight         517.72

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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6387(4)
_cell_length_b                   11.4933(6)
_cell_length_c                   15.9839(8)
_cell_angle_alpha                76.227(2)
_cell_angle_beta                 87.145(2)
_cell_angle_gamma                75.964(2)
_cell_volume                     1495.29(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      31.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69609
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.312
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7953
_reflns_number_gt                5909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+1.0912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7953
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
S1 S 0.54083(5) 0.47163(4) 0.72717(3) 0.02328(11) Uani 1 1 d . . . . .
P1 P 0.35137(5) 0.29099(4) 0.69747(3) 0.01660(10) Uani 1 1 d . . . . .
N1 N 0.22650(18) 0.51625(14) 0.74423(10) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.52510(19) 0.18501(14) 0.76158(10) 0.0159(3) Uani 1 1 d . . . . .
C2 C 0.67312(19) 0.12359(14) 0.73260(10) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.7861(2) 0.04326(16) 0.79278(11) 0.0217(3) Uani 1 1 d . . . . .
H3 H 0.8852 0.0026 0.7728 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7576(2) 0.02154(16) 0.88031(11) 0.0231(4) Uani 1 1 d . . . . .
H4 H 0.8371 -0.0314 0.9201 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6114(2) 0.07812(16) 0.90905(11) 0.0213(3) Uani 1 1 d . . . . .
H5 H 0.5907 0.0633 0.9691 0.026 Uiso 1 1 calc R U . . .
C6 C 0.49401(19) 0.15651(15) 0.85137(10) 0.0176(3) Uani 1 1 d . . . . .
C7 C 0.71775(19) 0.12452(15) 0.64056(11) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.6725(2) 0.03896(15) 0.60339(11) 0.0203(3) Uani 1 1 d . . . . .
C9 C 0.7220(2) 0.03147(17) 0.52016(11) 0.0241(4) Uani 1 1 d . . . . .
H9 H 0.6911 -0.0266 0.4950 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8152(2) 0.10655(17) 0.47281(11) 0.0252(4) Uani 1 1 d . . . . .
C11 C 0.8635(2) 0.18746(17) 0.51204(12) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.9285 0.2386 0.4807 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8199(2) 0.19623(15) 0.59592(11) 0.0206(3) Uani 1 1 d . . . . .
C13 C 0.5737(2) -0.04616(16) 0.65282(12) 0.0253(4) Uani 1 1 d . . . . .
H13A H 0.4717 0.0029 0.6685 0.038 Uiso 1 1 calc R U . . .
H13B H 0.6313 -0.0973 0.7052 0.038 Uiso 1 1 calc R U . . .
H13C H 0.5538 -0.0993 0.6169 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8666(3) 0.0968(2) 0.38253(12) 0.0355(5) Uani 1 1 d . . . . .
H14A H 0.8103 0.0434 0.3632 0.053 Uiso 1 1 calc R U . . .
H14B H 0.9819 0.0618 0.3821 0.053 Uiso 1 1 calc R U . . .
H14C H 0.8410 0.1791 0.3437 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8869(2) 0.27751(17) 0.63826(13) 0.0262(4) Uani 1 1 d . . . . .
H15A H 0.9272 0.3378 0.5940 0.039 Uiso 1 1 calc R U . . .
H15B H 0.9743 0.2267 0.6773 0.039 Uiso 1 1 calc R U . . .
H15C H 0.8028 0.3209 0.6710 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3332(2) 0.20011(15) 0.88870(10) 0.0187(3) Uani 1 1 d . . . . .
C17 C 0.3094(2) 0.28730(16) 0.93948(11) 0.0215(3) Uani 1 1 d . . . . .
C18 C 0.1608(2) 0.32057(17) 0.97674(12) 0.0248(4) Uani 1 1 d . . . . .
H18 H 0.1452 0.3795 1.0110 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0348(2) 0.27030(18) 0.96535(12) 0.0262(4) Uani 1 1 d . . . . .
C20 C 0.0619(2) 0.18155(17) 0.91694(12) 0.0242(4) Uani 1 1 d . . . . .
H20 H -0.0228 0.1458 0.9089 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2093(2) 0.14343(16) 0.87990(11) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.4421(2) 0.34348(19) 0.95657(12) 0.0279(4) Uani 1 1 d . . . . .
H22A H 0.5065 0.3579 0.9046 0.042 Uiso 1 1 calc R U . . .
H22B H 0.5098 0.2870 1.0039 0.042 Uiso 1 1 calc R U . . .
H22C H 0.3963 0.4220 0.9724 0.042 Uiso 1 1 calc R U . . .
C23 C -0.1261(2) 0.3095(2) 1.00488(15) 0.0387(5) Uani 1 1 d . . . . .
H23A H -0.1985 0.3692 0.9610 0.058 Uiso 1 1 calc R U . . .
H23B H -0.1142 0.3475 1.0522 0.058 Uiso 1 1 calc R U . . .
H23C H -0.1701 0.2372 1.0271 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2330(2) 0.04131(17) 0.83301(12) 0.0266(4) Uani 1 1 d . . . . .
H24A H 0.2230 0.0768 0.7708 0.040 Uiso 1 1 calc R U . . .
H24B H 0.1520 -0.0060 0.8514 0.040 Uiso 1 1 calc R U . . .
H24C H 0.3394 -0.0133 0.8463 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4043(2) 0.34171(16) 0.58164(11) 0.0206(3) Uani 1 1 d . . . . .
H25 H 0.5218 0.3348 0.5762 0.025 Uiso 1 1 calc R U . . .
C26 C 0.3542(2) 0.25997(18) 0.53064(12) 0.0291(4) Uani 1 1 d . . . . .
H26A H 0.3876 0.2822 0.4706 0.044 Uiso 1 1 calc R U . . .
H26B H 0.2379 0.2719 0.5327 0.044 Uiso 1 1 calc R U . . .
H26C H 0.4048 0.1733 0.5559 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3128(2) 0.47543(17) 0.54439(12) 0.0275(4) Uani 1 1 d . . . . .
H27A H 0.3267 0.4962 0.4818 0.041 Uiso 1 1 calc R U . . .
H27B H 0.3543 0.5313 0.5701 0.041 Uiso 1 1 calc R U . . .
H27C H 0.1992 0.4841 0.5576 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3502(2) 0.43774(16) 0.72982(11) 0.0202(3) Uani 1 1 d . . . . .
C29 C 0.4917(2) 0.63469(17) 0.72566(13) 0.0292(4) Uani 1 1 d . . . . .
H29A H 0.5811 0.6702 0.6992 0.035 Uiso 1 1 calc R U . . .
H29B H 0.3964 0.6759 0.6886 0.035 Uiso 1 1 calc R U . . .
C30 C 0.4589(3) 0.6635(2) 0.81353(15) 0.0404(5) Uani 1 1 d . . . . .
H30A H 0.4350 0.7530 0.8073 0.061 Uiso 1 1 calc R U . . .
H30B H 0.5531 0.6243 0.8507 0.061 Uiso 1 1 calc R U . . .
H30C H 0.3676 0.6319 0.8394 0.061 Uiso 1 1 calc R U . . .
C31 C 0.0680(2) 0.4904(2) 0.74312(15) 0.0330(4) Uani 1 1 d . . . . .
H31A H 0.0777 0.4004 0.7626 0.040 Uiso 1 1 calc R U . . .
H31B H 0.0251 0.5176 0.6835 0.040 Uiso 1 1 calc R U . . .
C32 C -0.0471(2) 0.5568(2) 0.80170(14) 0.0355(5) Uani 1 1 d . . . . .
H32A H -0.1495 0.5322 0.8028 0.043 Uiso 1 1 calc R U . . .
H32B H -0.0028 0.5289 0.8610 0.043 Uiso 1 1 calc R U . . .
C33 C -0.0798(3) 0.6947(2) 0.77572(17) 0.0455(6) Uani 1 1 d . . . . .
H33A H -0.1251 0.7237 0.7173 0.068 Uiso 1 1 calc R U . . .
H33B H 0.0200 0.7205 0.7769 0.068 Uiso 1 1 calc R U . . .
H33C H -0.1557 0.7300 0.8159 0.068 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
S1 C28 1.7779(18) . ?
S1 C29 1.8130(19) . ?
P1 C1 1.8596(16) . ?
P1 C25 1.8728(17) . ?
P1 C28 1.8759(17) . ?
N1 C28 1.271(2) . ?
N1 C31 1.472(2) . ?
C1 C2 1.417(2) . ?
C1 C6 1.421(2) . ?
C2 C3 1.402(2) . ?
C2 C7 1.500(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.503(2) . ?
C7 C8 1.400(2) . ?
C7 C12 1.406(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.510(2) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 C14 1.510(3) . ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.506(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.406(2) . ?
C16 C21 1.410(2) . ?
C17 C18 1.394(2) . ?
C17 C22 1.510(2) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C23 1.509(3) . ?
C20 C21 1.393(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.506(2) . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(2) . ?
C25 C27 1.537(2) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.516(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.525(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.498(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C28 S1 C29 102.88(9) . . ?
C1 P1 C25 111.57(8) . . ?
C1 P1 C28 100.29(7) . . ?
C25 P1 C28 97.39(8) . . ?
C28 N1 C31 119.93(16) . . ?
C2 C1 C6 117.84(14) . . ?
C2 C1 P1 129.12(12) . . ?
C6 C1 P1 112.80(12) . . ?
C3 C2 C1 119.57(15) . . ?
C3 C2 C7 114.13(14) . . ?
C1 C2 C7 125.95(14) . . ?
C4 C3 C2 121.90(16) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.91(16) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.15(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 120.44(15) . . ?
C5 C6 C16 116.50(14) . . ?
C1 C6 C16 122.91(14) . . ?
C8 C7 C12 119.91(15) . . ?
C8 C7 C2 117.82(14) . . ?
C12 C7 C2 121.72(15) . . ?
C9 C8 C7 119.20(16) . . ?
C9 C8 C13 119.89(16) . . ?
C7 C8 C13 120.90(15) . . ?
C10 C9 C8 121.87(17) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 117.96(16) . . ?
C11 C10 C14 121.23(18) . . ?
C9 C10 C14 120.78(18) . . ?
C10 C11 C12 122.18(17) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.68(16) . . ?
C11 C12 C15 120.08(16) . . ?
C7 C12 C15 121.20(16) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.50(15) . . ?
C17 C16 C6 120.95(15) . . ?
C21 C16 C6 119.24(15) . . ?
C18 C17 C16 119.24(16) . . ?
C18 C17 C22 119.12(16) . . ?
C16 C17 C22 121.63(15) . . ?
C19 C18 C17 122.10(17) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 117.85(16) . . ?
C18 C19 C23 121.21(18) . . ?
C20 C19 C23 120.94(17) . . ?
C19 C20 C21 122.16(16) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 119.01(16) . . ?
C20 C21 C24 119.23(15) . . ?
C16 C21 C24 121.74(16) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 107.82(15) . . ?
C26 C25 P1 108.79(12) . . ?
C27 C25 P1 110.23(12) . . ?
C26 C25 H25 110.0 . . ?
C27 C25 H25 110.0 . . ?
P1 C25 H25 110.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 S1 119.86(13) . . ?
N1 C28 P1 125.60(14) . . ?
S1 C28 P1 114.15(9) . . ?
C30 C29 S1 114.50(14) . . ?
C30 C29 H29A 108.6 . . ?
S1 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
S1 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C32 110.96(17) . . ?
N1 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N1 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 114.64(19) . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C25 P1 C1 C2 -12.77(17) . . . . ?
C28 P1 C1 C2 -115.03(15) . . . . ?
C25 P1 C1 C6 173.04(11) . . . . ?
C28 P1 C1 C6 70.77(13) . . . . ?
C6 C1 C2 C3 -3.6(2) . . . . ?
P1 C1 C2 C3 -177.51(12) . . . . ?
C6 C1 C2 C7 169.26(15) . . . . ?
P1 C1 C2 C7 -4.7(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C7 C2 C3 C4 -173.50(15) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -3.2(3) . . . . ?
C4 C5 C6 C16 172.56(16) . . . . ?
C2 C1 C6 C5 5.1(2) . . . . ?
P1 C1 C6 C5 179.98(13) . . . . ?
C2 C1 C6 C16 -170.40(14) . . . . ?
P1 C1 C6 C16 4.5(2) . . . . ?
C3 C2 C7 C8 88.50(18) . . . . ?
C1 C2 C7 C8 -84.7(2) . . . . ?
C3 C2 C7 C12 -82.92(19) . . . . ?
C1 C2 C7 C12 103.92(19) . . . . ?
C12 C7 C8 C9 -3.8(2) . . . . ?
C2 C7 C8 C9 -175.43(15) . . . . ?
C12 C7 C8 C13 175.13(16) . . . . ?
C2 C7 C8 C13 3.5(2) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C13 C8 C9 C10 -178.96(16) . . . . ?
C8 C9 C10 C11 2.3(3) . . . . ?
C8 C9 C10 C14 -179.75(17) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C14 C10 C11 C12 -178.76(17) . . . . ?
C10 C11 C12 C7 -2.9(3) . . . . ?
C10 C11 C12 C15 174.75(16) . . . . ?
C8 C7 C12 C11 5.2(2) . . . . ?
C2 C7 C12 C11 176.47(15) . . . . ?
C8 C7 C12 C15 -172.39(15) . . . . ?
C2 C7 C12 C15 -1.2(2) . . . . ?
C5 C6 C16 C17 72.4(2) . . . . ?
C1 C6 C16 C17 -111.98(19) . . . . ?
C5 C6 C16 C21 -101.11(18) . . . . ?
C1 C6 C16 C21 74.5(2) . . . . ?
C21 C16 C17 C18 -3.1(2) . . . . ?
C6 C16 C17 C18 -176.63(15) . . . . ?
C21 C16 C17 C22 175.27(16) . . . . ?
C6 C16 C17 C22 1.8(2) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C22 C17 C18 C19 -178.46(17) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
C17 C18 C19 C23 -178.80(18) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C23 C19 C20 C21 -179.84(18) . . . . ?
C19 C20 C21 C16 -2.6(3) . . . . ?
C19 C20 C21 C24 176.21(17) . . . . ?
C17 C16 C21 C20 4.4(2) . . . . ?
C6 C16 C21 C20 178.02(15) . . . . ?
C17 C16 C21 C24 -174.40(16) . . . . ?
C6 C16 C21 C24 -0.8(2) . . . . ?
C1 P1 C25 C26 96.76(13) . . . . ?
C28 P1 C25 C26 -159.06(12) . . . . ?
C1 P1 C25 C27 -145.22(12) . . . . ?
C28 P1 C25 C27 -41.04(14) . . . . ?
C31 N1 C28 S1 177.63(14) . . . . ?
C31 N1 C28 P1 5.2(3) . . . . ?
C29 S1 C28 N1 -11.39(17) . . . . ?
C29 S1 C28 P1 161.85(10) . . . . ?
C1 P1 C28 N1 -140.58(16) . . . . ?
C25 P1 C28 N1 105.82(17) . . . . ?
C1 P1 C28 S1 46.63(10) . . . . ?
C25 P1 C28 S1 -66.97(10) . . . . ?
C28 S1 C29 C30 82.85(17) . . . . ?
C28 N1 C31 C32 152.11(18) . . . . ?
N1 C31 C32 C33 62.6(3) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.060

