# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_poly_3c_Cu
_database_code_depnum_ccdc_archive 'CCDC 2307097'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_date             2023-10-13T08:55:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C25 H33 Cl Cu P2 S'
_chemical_formula_sum            'C25 H33 Cl Cu P2 S'
_chemical_formula_weight         526.5

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   28.5608(14)
_cell_length_b                   9.7959(4)
_cell_length_c                   18.4297(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.998(4)
_cell_angle_gamma                90
_cell_volume                     5077.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11786
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      29.57
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.004
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_T_max  0.9835
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -2 -1 0.0190
7 1 -1 0.0180
-3 4 5 0.0330
-5 1 -3 0.0050
6 -1 4 0.0160
1 -3 -4 0.0260
6 -2 3 0.0150
5 -1 6 0.0160

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33
_diffrn_source                   Axo_Mo
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           60
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 264 frames, detector distance = 40 mm
;
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_number            18901
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         30.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.799
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.799
_reflns_Friedel_coverage         0
_reflns_number_total             5996
_reflns_number_gt                3554
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+0.1383P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5996
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.527
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.124

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.39172(15) 0.2879(4) 0.2969(2) 0.0201(9) Uani 1 1 d . . . . .
H1 H 0.422512 0.310233 0.280831 0.024 Uiso 1 1 calc R U . . .
C2 C 0.36504(16) 0.1881(4) 0.2423(2) 0.0216(9) Uani 1 1 d . . . . .
C3 C 0.38285(17) 0.1528(5) 0.1799(2) 0.0268(10) Uani 1 1 d . . . . .
H3 H 0.412918 0.187257 0.173295 0.032 Uiso 1 1 calc R U . . .
C4 C 0.35783(17) 0.0683(5) 0.1268(3) 0.0290(10) Uani 1 1 d . . . . .
H4 H 0.370907 0.045311 0.084366 0.035 Uiso 1 1 calc R U . . .
C5 C 0.31430(17) 0.0174(5) 0.1348(3) 0.0297(11) Uani 1 1 d . . . . .
H5 H 0.296957 -0.03967 0.097917 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2960(2) 0.0503(5) 0.1972(3) 0.0368(12) Uani 1 1 d . . . . .
H6 H 0.266073 0.014626 0.203445 0.044 Uiso 1 1 calc R U . . .
C7 C 0.32074(18) 0.1341(5) 0.2503(3) 0.0336(12) Uani 1 1 d . . . . .
H7 H 0.307658 0.155653 0.292938 0.04 Uiso 1 1 calc R U . . .
C8 C 0.40253(15) 0.2400(4) 0.3764(2) 0.0197(9) Uani 1 1 d . . . . .
C9 C 0.36831(16) 0.2276(4) 0.4218(2) 0.0232(9) Uani 1 1 d . . . . .
H9 H 0.336396 0.253277 0.403269 0.028 Uiso 1 1 calc R U . . .
C10 C 0.37973(19) 0.1796(5) 0.4920(3) 0.0315(11) Uani 1 1 d . . . . .
H10 H 0.355786 0.171867 0.521644 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4256(2) 0.1422(5) 0.5201(3) 0.0335(12) Uani 1 1 d . . . . .
H11 H 0.433084 0.108117 0.568972 0.04 Uiso 1 1 calc R U . . .
C12 C 0.46051(19) 0.1534(5) 0.4784(3) 0.0332(12) Uani 1 1 d . . . . .
H12 H 0.492219 0.127434 0.498123 0.04 Uiso 1 1 calc R U . . .
C13 C 0.44917(17) 0.2034(5) 0.4065(3) 0.0268(10) Uani 1 1 d . . . . .
H13 H 0.473515 0.212738 0.377691 0.032 Uiso 1 1 calc R U . . .
C14 C 0.35955(17) 0.7144(4) 0.3839(2) 0.0242(10) Uani 1 1 d . . . . .
C15 C 0.34095(19) 0.6318(5) 0.4438(3) 0.0327(11) Uani 1 1 d . . . . .
H15A H 0.317802 0.686612 0.464578 0.049 Uiso 1 1 calc R U . . .
H15B H 0.367553 0.607876 0.48284 0.049 Uiso 1 1 calc R U . . .
H15C H 0.325643 0.548204 0.422136 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3842(2) 0.8427(5) 0.4200(3) 0.0404(13) Uani 1 1 d . . . . .
H16A H 0.362415 0.892017 0.446202 0.061 Uiso 1 1 calc R U . . .
H16B H 0.393391 0.901871 0.381888 0.061 Uiso 1 1 calc R U . . .
H16C H 0.412701 0.81614 0.454871 0.061 Uiso 1 1 calc R U . . .
C17 C 0.31774(19) 0.7561(5) 0.3239(3) 0.0352(12) Uani 1 1 d . . . . .
H17A H 0.301463 0.674118 0.30187 0.053 Uiso 1 1 calc R U . . .
H17B H 0.329673 0.808741 0.285663 0.053 Uiso 1 1 calc R U . . .
H17C H 0.295391 0.81219 0.345716 0.053 Uiso 1 1 calc R U . . .
C18 C 0.43898(17) 0.6967(4) 0.2853(3) 0.0247(10) Uani 1 1 d . . . . .
C19 C 0.47898(18) 0.7749(5) 0.3332(3) 0.0333(11) Uani 1 1 d . . . . .
H19A H 0.501338 0.808507 0.302593 0.05 Uiso 1 1 calc R U . . .
H19B H 0.495678 0.714116 0.371416 0.05 Uiso 1 1 calc R U . . .
H19C H 0.465646 0.852271 0.356486 0.05 Uiso 1 1 calc R U . . .
C20 C 0.41080(17) 0.7942(5) 0.2301(3) 0.0291(11) Uani 1 1 d . . . . .
H20A H 0.400239 0.872351 0.256335 0.044 Uiso 1 1 calc R U . . .
H20B H 0.383032 0.746796 0.202747 0.044 Uiso 1 1 calc R U . . .
H20C H 0.430955 0.826462 0.195695 0.044 Uiso 1 1 calc R U . . .
C21 C 0.46199(17) 0.5843(5) 0.2450(3) 0.0291(10) Uani 1 1 d . . . . .
H21A H 0.437199 0.534494 0.211983 0.044 Uiso 1 1 calc R U . . .
H21B H 0.479355 0.520929 0.281194 0.044 Uiso 1 1 calc R U . . .
H21C H 0.484067 0.62578 0.216261 0.044 Uiso 1 1 calc R U . . .
C22 C 0.28041(18) 0.4526(6) 0.1590(3) 0.0400(13) Uani 1 1 d . . . . .
H22A H 0.275134 0.361077 0.17883 0.048 Uiso 1 1 calc R U . . .
H22B H 0.261865 0.520029 0.18229 0.048 Uiso 1 1 calc R U . . .
C23 C 0.26460(16) 0.4542(6) 0.0754(3) 0.0340(12) Uani 1 1 d . . . . .
C24 C 0.25732(19) 0.3342(6) 0.0368(3) 0.0417(13) Uani 1 1 d . . . . .
H24 H 0.262649 0.249829 0.06235 0.05 Uiso 1 1 calc R U . . .
C25 C 0.25775(17) 0.5778(6) 0.0374(3) 0.0347(12) Uani 1 1 d . . . . .
H25 H 0.263787 0.66167 0.0632 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46369(4) 0.53618(12) 0.56380(6) 0.0303(3) Uani 1 1 d . . . . .
Cu1 Cu 0.45693(2) 0.51601(6) 0.43885(3) 0.02553(18) Uani 1 1 d . . . . .
P1 P 0.35505(4) 0.44882(11) 0.29185(6) 0.0198(3) Uani 1 1 d . . . . .
P2 P 0.40501(4) 0.60292(10) 0.34974(6) 0.0175(2) Uani 1 1 d . . . . .
S1 S 0.34395(4) 0.49595(11) 0.17875(6) 0.0243(3) 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 1.511(6) . ?
C1 C8 1.517(6) . ?
C1 P1 1.886(4) . ?
C1 H1 1 . ?
C2 C3 1.380(6) . ?
C2 C7 1.403(6) . ?
C3 C4 1.383(7) . ?
C3 H3 0.95 . ?
C4 C5 1.371(7) . ?
C4 H4 0.95 . ?
C5 C6 1.381(7) . ?
C5 H5 0.95 . ?
C6 C7 1.375(7) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.398(6) . ?
C8 C13 1.398(6) . ?
C9 C10 1.362(6) . ?
C9 H9 0.95 . ?
C10 C11 1.372(7) . ?
C10 H10 0.95 . ?
C11 C12 1.365(7) . ?
C11 H11 0.95 . ?
C12 C13 1.397(7) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C16 1.535(7) . ?
C14 C17 1.536(7) . ?
C14 C15 1.536(6) . ?
C14 P2 1.887(4) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C20 1.521(6) . ?
C18 C19 1.523(7) . ?
C18 C21 1.538(6) . ?
C18 P2 1.896(4) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.529(7) . ?
C22 S1 1.838(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.370(8) . ?
C23 C25 1.396(8) . ?
C24 C24 1.350(11) 2 ?
C24 H24 0.95 . ?
C25 C25 1.372(10) 2 ?
C25 H25 0.95 . ?
Cl1 Cu1 2.2859(12) . ?
Cl1 Cu1 2.3328(12) 5_666 ?
Cu1 P2 2.1852(12) . ?
Cu1 Cu1 3.0506(11) 5_666 ?
P1 S1 2.1045(15) . ?
P1 P2 2.2192(15) . ?

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 C8 116.0(3) . . ?
C2 C1 P1 107.2(3) . . ?
C8 C1 P1 108.9(3) . . ?
C2 C1 H1 108.2 . . ?
C8 C1 H1 108.2 . . ?
P1 C1 H1 108.2 . . ?
C3 C2 C7 117.6(4) . . ?
C3 C2 C1 120.1(4) . . ?
C7 C2 C1 122.2(4) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C13 117.2(4) . . ?
C9 C8 C1 123.9(4) . . ?
C13 C8 C1 118.9(4) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C16 C14 C17 109.6(4) . . ?
C16 C14 C15 108.1(4) . . ?
C17 C14 C15 109.6(4) . . ?
C16 C14 P2 109.1(3) . . ?
C17 C14 P2 114.1(3) . . ?
C15 C14 P2 106.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 109.2(4) . . ?
C20 C18 C21 110.4(4) . . ?
C19 C18 C21 107.4(4) . . ?
C20 C18 P2 117.0(3) . . ?
C19 C18 P2 107.1(3) . . ?
C21 C18 P2 105.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S1 107.8(3) . . ?
C23 C22 H22A 110.1 . . ?
S1 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
S1 C22 H22B 110.1 . . ?
H22A C22 H22B 108.5 . . ?
C24 C23 C25 119.3(5) . . ?
C24 C23 C22 120.4(5) . . ?
C25 C23 C22 120.4(5) . . ?
C24 C24 C23 120.9(3) 2 . ?
C24 C24 H24 119.5 2 . ?
C23 C24 H24 119.5 . . ?
C25 C25 C23 119.8(3) 2 . ?
C25 C25 H25 120.1 2 . ?
C23 C25 H25 120.1 . . ?
Cu1 Cl1 Cu1 82.67(4) . 5_666 ?
P2 Cu1 Cl1 130.62(5) . . ?
P2 Cu1 Cl1 127.22(5) . 5_666 ?
Cl1 Cu1 Cl1 97.33(4) . 5_666 ?
P2 Cu1 Cu1 161.87(4) . 5_666 ?
Cl1 Cu1 Cu1 49.33(3) . 5_666 ?
Cl1 Cu1 Cu1 48.00(3) 5_666 5_666 ?
C1 P1 S1 102.67(14) . . ?
C1 P1 P2 103.86(14) . . ?
S1 P1 P2 107.50(6) . . ?
C14 P2 C18 112.65(19) . . ?
C14 P2 Cu1 113.05(15) . . ?
C18 P2 Cu1 107.76(15) . . ?
C14 P2 P1 97.57(15) . . ?
C18 P2 P1 112.63(15) . . ?
Cu1 P2 P1 113.08(5) . . ?
C22 S1 P1 96.86(17) . . ?

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
C8 C1 C2 C3 -126.7(4) . . . . ?
P1 C1 C2 C3 111.4(4) . . . . ?
C8 C1 C2 C7 56.8(6) . . . . ?
P1 C1 C2 C7 -65.1(5) . . . . ?
C7 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C4 -176.0(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C4 C5 C6 C7 0.7(8) . . . . ?
C5 C6 C7 C2 0.0(8) . . . . ?
C3 C2 C7 C6 -0.7(7) . . . . ?
C1 C2 C7 C6 175.9(5) . . . . ?
C2 C1 C8 C9 -72.4(5) . . . . ?
P1 C1 C8 C9 48.6(5) . . . . ?
C2 C1 C8 C13 106.5(4) . . . . ?
P1 C1 C8 C13 -132.5(4) . . . . ?
C13 C8 C9 C10 -1.2(6) . . . . ?
C1 C8 C9 C10 177.7(4) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C10 C11 C12 0.5(7) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C8 -1.0(7) . . . . ?
C9 C8 C13 C12 1.6(6) . . . . ?
C1 C8 C13 C12 -177.3(4) . . . . ?
S1 C22 C23 C24 104.2(5) . . . . ?
S1 C22 C23 C25 -75.3(5) . . . . ?
C25 C23 C24 C24 -1.4(9) . . . 2 ?
C22 C23 C24 C24 179.0(6) . . . 2 ?
C24 C23 C25 C25 2.3(8) . . . 2 ?
C22 C23 C25 C25 -178.2(5) . . . 2 ?
C2 C1 P1 S1 -53.5(3) . . . . ?
C8 C1 P1 S1 -179.7(2) . . . . ?
C2 C1 P1 P2 -165.3(2) . . . . ?
C8 C1 P1 P2 68.4(3) . . . . ?
C16 C14 P2 C18 -55.2(4) . . . . ?
C17 C14 P2 C18 67.8(4) . . . . ?
C15 C14 P2 C18 -171.4(3) . . . . ?
C16 C14 P2 Cu1 67.3(3) . . . . ?
C17 C14 P2 Cu1 -169.8(3) . . . . ?
C15 C14 P2 Cu1 -49.0(4) . . . . ?
C16 C14 P2 P1 -173.6(3) . . . . ?
C17 C14 P2 P1 -50.6(3) . . . . ?
C15 C14 P2 P1 70.1(3) . . . . ?
C20 C18 P2 C14 -39.9(4) . . . . ?
C19 C18 P2 C14 83.0(4) . . . . ?
C21 C18 P2 C14 -162.9(3) . . . . ?
C20 C18 P2 Cu1 -165.3(3) . . . . ?
C19 C18 P2 Cu1 -42.4(3) . . . . ?
C21 C18 P2 Cu1 71.8(3) . . . . ?
C20 C18 P2 P1 69.3(4) . . . . ?
C19 C18 P2 P1 -167.8(3) . . . . ?
C21 C18 P2 P1 -53.7(3) . . . . ?
C23 C22 S1 P1 -170.2(4) . . . . ?

####################################################################### 
# 
# 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_poly_3a_Cu
_database_code_depnum_ccdc_archive 'CCDC 2307099'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_date             2023-10-19T21:28:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H33 Cl Cu P2 S'
_chemical_formula_sum            'C23 H33 Cl Cu P2 S'
_chemical_formula_weight         502.48

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.2149(13)
_cell_length_b                   9.9874(6)
_cell_length_c                   29.208(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.951(6)
_cell_angle_gamma                90
_cell_volume                     4828.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5940
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.80
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.7596
_exptl_absorpt_correction_T_max  1.0000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 209 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_number            15268
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.382
_diffrn_reflns_theta_max         29.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_reflns_Friedel_coverage         0
_reflns_number_total             6468
_reflns_number_gt                3030
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²+11.7114P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6468
_refine_ls_number_parameters     288
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2257
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.651
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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
C2 C 0.4682(4) 0.4524(6) 0.6019(3) 0.0581(19) Uani 1 1 d . . . . .
C3 C 0.4750(5) 0.4119(8) 0.5575(3) 0.077(2) Uani 1 1 d . . . . .
H3 H 0.517635 0.44428 0.545709 0.092 Uiso 1 1 calc R U . . .
C4 C 0.4164(5) 0.3208(8) 0.5301(3) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.419333 0.293143 0.499513 0.086 Uiso 1 1 calc R U . . .
C5 C 0.3571(4) 0.2742(7) 0.5478(3) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.317261 0.21475 0.529687 0.081 Uiso 1 1 calc R U . . .
C6 C 0.3552(5) 0.3136(8) 0.5917(3) 0.075(2) Uani 1 1 d . . . . .
H6 H 0.31474 0.277685 0.604694 0.09 Uiso 1 1 calc R U . . .
C7 C 0.4085(4) 0.4018(8) 0.6180(3) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.403674 0.428454 0.648307 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6129(4) 0.5073(6) 0.6482(2) 0.0477(16) Uani 1 1 d . . . . .
C9 C 0.6416(5) 0.4692(8) 0.6963(3) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.60924 0.47999 0.717688 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7217(6) 0.4130(8) 0.7120(3) 0.082(3) Uani 1 1 d . . . . .
H10 H 0.742999 0.385114 0.744117 0.098 Uiso 1 1 calc R U . . .
C11 C 0.7657(5) 0.4006(8) 0.6812(4) 0.083(3) Uani 1 1 d . . . . .
H11 H 0.818628 0.364192 0.691734 0.1 Uiso 1 1 calc R U . . .
C12 C 0.7375(5) 0.4376(8) 0.6366(4) 0.080(3) Uani 1 1 d . . . . .
H12 H 0.770485 0.426431 0.615641 0.096 Uiso 1 1 calc R U . . .
C13 C 0.6638(4) 0.4906(6) 0.6198(2) 0.0493(16) Uani 1 1 d . . . . .
H13 H 0.646253 0.517323 0.587334 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6147(4) 0.9790(6) 0.6106(2) 0.0465(15) Uani 1 1 d . . . . .
C15 C 0.6773(5) 0.9045(8) 0.5945(3) 0.068(2) Uani 1 1 d . . . . .
H15A H 0.652215 0.828211 0.574877 0.102 Uiso 1 1 calc R U . . .
H15B H 0.719069 0.872037 0.622341 0.102 Uiso 1 1 calc R U . . .
H15C H 0.701845 0.964136 0.57579 0.102 Uiso 1 1 calc R U . . .
C16 C 0.6528(6) 1.1006(9) 0.6383(3) 0.095(3) Uani 1 1 d . . . . .
H16A H 0.691971 1.072304 0.667908 0.143 Uiso 1 1 calc R U . . .
H16B H 0.61076 1.155375 0.645969 0.143 Uiso 1 1 calc R U . . .
H16C H 0.680332 1.153242 0.619197 0.143 Uiso 1 1 calc R U . . .
C17 C 0.5487(5) 1.0248(9) 0.5672(3) 0.079(3) Uani 1 1 d . . . . .
H17A H 0.570452 1.092836 0.549937 0.118 Uiso 1 1 calc R U . . .
H17B H 0.503748 1.062925 0.577455 0.118 Uiso 1 1 calc R U . . .
H17C H 0.529332 0.948075 0.546249 0.118 Uiso 1 1 calc R U . . .
C18 C 0.5072(4) 0.9477(7) 0.6816(3) 0.0559(17) Uani 1 1 d . . . . .
C19 C 0.4671(5) 0.8303(9) 0.7014(3) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.507968 0.762342 0.715049 0.112 Uiso 1 1 calc R U . . .
H19B H 0.424655 0.790581 0.675483 0.112 Uiso 1 1 calc R U . . .
H19C H 0.443472 0.863862 0.726076 0.112 Uiso 1 1 calc R U . . .
C20 C 0.5565(5) 1.0221(9) 0.7237(3) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.574347 1.107145 0.713225 0.123 Uiso 1 1 calc R U . . .
H20B H 0.60375 0.968412 0.73976 0.123 Uiso 1 1 calc R U . . .
H20C H 0.523871 1.039807 0.745714 0.123 Uiso 1 1 calc R U . . .
C21 C 0.4427(5) 1.0346(8) 0.6495(3) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.406291 1.068255 0.667382 0.109 Uiso 1 1 calc R U . . .
H21B H 0.411876 0.981478 0.622334 0.109 Uiso 1 1 calc R U . . .
H21C H 0.468301 1.110225 0.637913 0.109 Uiso 1 1 calc R U . . .
Cl1 Cl 0.81490(9) 0.76992(17) 0.71482(5) 0.0487(4) Uani 1 1 d . . . . .
Cu1 Cu 0.67880(4) 0.77342(7) 0.70588(3) 0.0418(2) Uani 1 1 d . . . . .
P2 P 0.57865(9) 0.86271(15) 0.65156(5) 0.0368(4) Uani 1 1 d . . . . .
C1 C 0.5265(4) 0.5524(7) 0.6333(3) 0.0393(16) Uani 0.830(4) 1 d . . P A 1
H1 H 0.508417 0.571035 0.662368 0.047 Uiso 0.830(4) 1 calc R U P A 1
C22 C 0.3698(7) 0.737(2) 0.5174(6) 0.149(6) Uani 0.830(4) 1 d D . P A 1
H22A H 0.381937 0.822928 0.503712 0.179 Uiso 0.830(4) 1 calc R U P A 1
H22B H 0.403358 0.666468 0.508779 0.179 Uiso 0.830(4) 1 calc R U P A 1
C23 C 0.2810(6) 0.703(2) 0.4969(5) 0.149(6) Uani 0.830(4) 1 d D . P A 1
H23A H 0.26931 0.752038 0.466214 0.179 Uiso 0.830(4) 1 calc R U P A 1
H23B H 0.285113 0.608503 0.488141 0.179 Uiso 0.830(4) 1 calc R U P A 1
P1 P 0.51805(12) 0.71032(18) 0.59733(8) 0.0368(5) Uani 0.830(4) 1 d . . P A 1
S1 S 0.39317(11) 0.75124(19) 0.57898(7) 0.0460(6) Uani 0.830(4) 1 d . . P A 1
C1A C 0.5414(19) 0.584(3) 0.6000(10) 0.031(7) Uani 0.170(4) 1 d . . P A 2
H1A H 0.556733 0.595122 0.569577 0.037 Uiso 0.170(4) 1 calc R U P A 2
C22A C 0.3649(14) 0.699(3) 0.5122(12) 0.022(5) Uiso 0.170(4) 1 d D . P A 2
H22C H 0.392595 0.663347 0.489294 0.026 Uiso 0.170(4) 1 calc R U P A 2
H22D H 0.352132 0.621611 0.530091 0.026 Uiso 0.170(4) 1 calc R U P A 2
C23A C 0.2853(14) 0.760(3) 0.4838(10) 0.022(5) Uiso 0.170(4) 1 d D . P A 2
H23C H 0.263967 0.707709 0.45409 0.026 Uiso 0.170(4) 1 calc R U P A 2
H23D H 0.294557 0.852702 0.474837 0.026 Uiso 0.170(4) 1 calc R U P A 2
P1A P 0.4872(6) 0.7226(9) 0.6192(4) 0.040(3) Uani 0.170(4) 1 d . . P A 2
S1A S 0.4284(7) 0.7925(9) 0.5496(3) 0.055(4) Uani 0.170(4) 1 d . . P A 2



#----------------------------------------------------------------------------#
#                   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
C2 C7 1.341(10) . ?
C2 C3 1.393(11) . ?
C2 C1 1.528(9) . ?
C2 C1A 1.83(3) . ?
C3 C4 1.429(10) . ?
C3 H3 0.95 . ?
C4 C5 1.348(11) . ?
C4 H4 0.95 . ?
C5 C6 1.351(12) . ?
C5 H5 0.95 . ?
C6 C7 1.348(11) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C13 1.373(9) . ?
C8 C9 1.407(10) . ?
C8 C1 1.500(9) . ?
C8 C1A 1.77(3) . ?
C9 C10 1.443(12) . ?
C9 H9 0.95 . ?
C10 C11 1.331(13) . ?
C10 H10 0.95 . ?
C11 C12 1.311(13) . ?
C11 H11 0.95 . ?
C12 C13 1.337(10) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.488(9) . ?
C14 C16 1.506(10) . ?
C14 C17 1.523(9) . ?
C14 P2 1.890(6) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C20 1.486(10) . ?
C18 C21 1.514(10) . ?
C18 C19 1.549(11) . ?
C18 P2 1.897(7) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
Cl1 Cu1 2.2853(17) . ?
Cl1 Cu1 2.3292(17) 7_666 ?
Cu1 P2 2.1866(17) . ?
P2 P1A 2.124(10) . ?
P2 P1 2.237(2) . ?
C1 P1 1.878(7) . ?
C1 H1 1 . ?
C22 C23 1.519(2) . ?
C22 S1 1.737(16) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C23 1.13(2) 2_556 ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
P1 S1 2.108(3) . ?
C1A P1A 1.85(3) . ?
C1A H1A 1 . ?
C22A C23A 1.520(2) . ?
C22A S1A 1.61(3) . ?
C22A H22C 0.99 . ?
C22A H22D 0.99 . ?
C23A C23A 1.73(5) 2_556 ?
C23A H23C 0.99 . ?
C23A H23D 0.99 . ?
P1A S1A 2.125(13) . ?

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
C7 C2 C3 119.0(7) . . ?
C7 C2 C1 118.5(7) . . ?
C3 C2 C1 122.5(7) . . ?
C7 C2 C1A 151.9(12) . . ?
C3 C2 C1A 86.8(11) . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 118.8(7) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 122.7(8) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C2 C7 C6 121.0(8) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C13 C8 C9 117.7(6) . . ?
C13 C8 C1 127.3(7) . . ?
C9 C8 C1 114.8(6) . . ?
C13 C8 C1A 89.4(12) . . ?
C9 C8 C1A 152.6(12) . . ?
C8 C9 C10 117.7(7) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C11 C10 C9 119.6(8) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 121.3(9) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 122.2(9) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C8 121.5(8) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C15 C14 C16 109.1(7) . . ?
C15 C14 C17 109.0(6) . . ?
C16 C14 C17 108.7(6) . . ?
C15 C14 P2 106.6(4) . . ?
C16 C14 P2 109.0(5) . . ?
C17 C14 P2 114.3(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C21 112.4(6) . . ?
C20 C18 C19 106.4(7) . . ?
C21 C18 C19 109.8(6) . . ?
C20 C18 P2 108.1(5) . . ?
C21 C18 P2 115.3(5) . . ?
C19 C18 P2 104.2(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cu1 Cl1 Cu1 83.26(5) . 7_666 ?
P2 Cu1 Cl1 131.94(7) . . ?
P2 Cu1 Cl1 127.54(6) . 7_666 ?
Cl1 Cu1 Cl1 96.74(6) . 7_666 ?
C14 P2 C18 112.7(3) . . ?
C14 P2 P1A 117.1(4) . . ?
C18 P2 P1A 90.3(4) . . ?
C14 P2 Cu1 112.3(2) . . ?
C18 P2 Cu1 109.2(2) . . ?
P1A P2 Cu1 113.2(2) . . ?
C14 P2 P1 98.1(2) . . ?
C18 P2 P1 113.4(2) . . ?
Cu1 P2 P1 110.95(8) . . ?
C8 C1 C2 114.4(5) . . ?
C8 C1 P1 109.5(5) . . ?
C2 C1 P1 106.1(5) . . ?
C8 C1 H1 108.9 . . ?
C2 C1 H1 108.9 . . ?
P1 C1 H1 108.9 . . ?
C23 C22 S1 110.4(12) . . ?
C23 C22 H22A 109.6 . . ?
S1 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
S1 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C23 C22 146.0(19) 2_556 . ?
C23 C23 H23A 100.3 2_556 . ?
C22 C23 H23A 100.3 . . ?
C23 C23 H23B 100.3 2_556 . ?
C22 C23 H23B 100.3 . . ?
H23A C23 H23B 104.3 . . ?
C1 P1 S1 102.8(2) . . ?
C1 P1 P2 103.1(2) . . ?
S1 P1 P2 107.02(12) . . ?
C22 S1 P1 100.3(5) . . ?
C8 C1A C2 90.1(13) . . ?
C8 C1A P1A 112.4(16) . . ?
C2 C1A P1A 96.8(17) . . ?
C8 C1A H1A 117.5 . . ?
C2 C1A H1A 117.5 . . ?
P1A C1A H1A 117.5 . . ?
C23A C22A S1A 119(2) . . ?
C23A C22A H22C 107.6 . . ?
S1A C22A H22C 107.6 . . ?
C23A C22A H22D 107.6 . . ?
S1A C22A H22D 107.6 . . ?
H22C C22A H22D 107.1 . . ?
C22A C23A C23A 111(2) . 2_556 ?
C22A C23A H23C 109.4 . . ?
C23A C23A H23C 109.4 2_556 . ?
C22A C23A H23D 109.4 . . ?
C23A C23A H23D 109.4 2_556 . ?
H23C C23A H23D 108 . . ?
C1A P1A P2 104.8(11) . . ?
C1A P1A S1A 96.0(11) . . ?
P2 P1A S1A 108.0(5) . . ?
C22A S1A P1A 120.9(13) . . ?

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
C7 C2 C3 C4 1.8(12) . . . . ?
C1 C2 C3 C4 -178.3(7) . . . . ?
C1A C2 C3 C4 -166.4(12) . . . . ?
C2 C3 C4 C5 -1.1(12) . . . . ?
C3 C4 C5 C6 -1.1(12) . . . . ?
C4 C5 C6 C7 2.7(13) . . . . ?
C3 C2 C7 C6 -0.4(12) . . . . ?
C1 C2 C7 C6 179.8(7) . . . . ?
C1A C2 C7 C6 154(2) . . . . ?
C5 C6 C7 C2 -1.9(13) . . . . ?
C13 C8 C9 C10 -1.1(9) . . . . ?
C1 C8 C9 C10 174.4(6) . . . . ?
C1A C8 C9 C10 -172(2) . . . . ?
C8 C9 C10 C11 0.7(11) . . . . ?
C9 C10 C11 C12 -0.4(13) . . . . ?
C10 C11 C12 C13 0.6(13) . . . . ?
C11 C12 C13 C8 -1.0(12) . . . . ?
C9 C8 C13 C12 1.3(9) . . . . ?
C1 C8 C13 C12 -173.6(6) . . . . ?
C1A C8 C13 C12 177.3(10) . . . . ?
C15 C14 P2 C18 173.2(5) . . . . ?
C16 C14 P2 C18 55.5(6) . . . . ?
C17 C14 P2 C18 -66.3(6) . . . . ?
C15 C14 P2 P1A -84.1(6) . . . . ?
C16 C14 P2 P1A 158.2(6) . . . . ?
C17 C14 P2 P1A 36.4(7) . . . . ?
C15 C14 P2 Cu1 49.4(5) . . . . ?
C16 C14 P2 Cu1 -68.3(6) . . . . ?
C17 C14 P2 Cu1 169.9(5) . . . . ?
C15 C14 P2 P1 -67.2(5) . . . . ?
C16 C14 P2 P1 175.1(5) . . . . ?
C17 C14 P2 P1 53.3(5) . . . . ?
C20 C18 P2 C14 -82.3(6) . . . . ?
C21 C18 P2 C14 44.3(6) . . . . ?
C19 C18 P2 C14 164.8(5) . . . . ?
C20 C18 P2 P1A 157.9(6) . . . . ?
C21 C18 P2 P1A -75.4(6) . . . . ?
C19 C18 P2 P1A 45.0(5) . . . . ?
C20 C18 P2 Cu1 43.1(6) . . . . ?
C21 C18 P2 Cu1 169.8(5) . . . . ?
C19 C18 P2 Cu1 -69.8(5) . . . . ?
C20 C18 P2 P1 167.4(5) . . . . ?
C21 C18 P2 P1 -65.9(6) . . . . ?
C19 C18 P2 P1 54.5(5) . . . . ?
C13 C8 C1 C2 68.1(9) . . . . ?
C9 C8 C1 C2 -106.8(7) . . . . ?
C13 C8 C1 P1 -50.8(8) . . . . ?
C9 C8 C1 P1 134.3(5) . . . . ?
C7 C2 C1 C8 118.5(7) . . . . ?
C3 C2 C1 C8 -61.3(9) . . . . ?
C7 C2 C1 P1 -120.7(6) . . . . ?
C3 C2 C1 P1 59.5(8) . . . . ?
S1 C22 C23 C23 20(3) . . . 2_556 ?
C8 C1 P1 S1 178.5(4) . . . . ?
C2 C1 P1 S1 54.6(5) . . . . ?
C8 C1 P1 P2 -70.3(5) . . . . ?
C2 C1 P1 P2 165.8(4) . . . . ?
C23 C22 S1 P1 155.7(14) . . . . ?
C13 C8 C1A C2 119.4(11) . . . . ?
C9 C8 C1A C2 -68(2) . . . . ?
C13 C8 C1A P1A -143.1(15) . . . . ?
C9 C8 C1A P1A 29(3) . . . . ?
C7 C2 C1A C8 89(2) . . . . ?
C3 C2 C1A C8 -113.6(12) . . . . ?
C7 C2 C1A P1A -24(3) . . . . ?
C3 C2 C1A P1A 133.9(11) . . . . ?
S1A C22A C23A C23A -83(3) . . . 2_556 ?
C8 C1A P1A P2 60.7(17) . . . . ?
C2 C1A P1A P2 153.7(9) . . . . ?
C8 C1A P1A S1A 171.2(15) . . . . ?
C2 C1A P1A S1A -95.9(11) . . . . ?
C23A C22A S1A P1A 135(2) . . . . ?

# start Validation Reply Form
_vrf_PLAT220_poly_1a_Cu          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.8 Ratio 
RESPONSE: In the present structure occurs disorder, 
for which the model was constructed.  
;

# end Validation Reply Form
# END of CIF
####################################################################### 
# 
# 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_poly_3a_Ag
_database_code_depnum_ccdc_archive 'CCDC 2307098'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_date             2023-10-16T22:24:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H33 Ag Cl P2 S'
_chemical_formula_sum            'C23 H33 Ag Cl P2 S'
_chemical_formula_weight         546.81

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6692(4)
_cell_length_b                   9.7343(4)
_cell_length_c                   16.9516(8)
_cell_angle_alpha                90.826(4)
_cell_angle_beta                 103.141(3)
_cell_angle_gamma                115.892(3)
_cell_volume                     1242.62(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    28653
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      67.92
_cell_measurement_wavelength     1.54186

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             562

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.538
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.37

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Cu, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1062 frames, detector distance = 45 mm
;
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_number            12171
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.7
_diffrn_reflns_theta_max         65.984
_diffrn_reflns_theta_full        65.984
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_reflns_Laue_measured_fraction_full 0.95
_diffrn_reflns_Laue_measured_fraction_max 0.95
_diffrn_reflns_point_group_measured_fraction_full 0.95
_diffrn_reflns_point_group_measured_fraction_max 0.95
_reflns_Friedel_coverage         0
_reflns_number_total             4128
_reflns_number_gt                3837
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0838P)²+9.2502P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4128
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.173
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.113
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.15

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.3229(9) 0.4874(7) 0.7630(4) 0.0288(14) Uani 1 1 d . . . . .
H1 H 0.430722 0.474267 0.781387 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2254(8) 0.4023(7) 0.6781(4) 0.0272(13) Uani 1 1 d . . . . .
C3 C 0.2700(9) 0.2909(9) 0.6504(5) 0.0396(17) Uani 1 1 d . . . . .
H3 H 0.358762 0.272916 0.683736 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1801(10) 0.2069(9) 0.5722(5) 0.0433(19) Uani 1 1 d . . . . .
H4 H 0.207982 0.131631 0.554525 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0532(10) 0.2344(9) 0.5221(5) 0.0430(18) Uani 1 1 d . . . . .
H5 H -0.004196 0.178919 0.470246 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0097(10) 0.3420(9) 0.5474(5) 0.0427(18) Uani 1 1 d . . . . .
H6 H -0.080135 0.358116 0.513609 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0988(9) 0.4282(8) 0.6235(4) 0.0318(15) Uani 1 1 d . . . . .
H7 H 0.072713 0.506335 0.638364 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2124(9) 0.4317(8) 0.8252(4) 0.0325(15) Uani 1 1 d . . . . .
C9 C 0.2877(11) 0.3945(9) 0.8980(5) 0.0418(18) Uani 1 1 d . . . . .
H9 H 0.399495 0.398653 0.90639 0.05 Uiso 1 1 calc R U . . .
C10 C 0.1964(12) 0.3510(10) 0.9586(5) 0.0469(19) Uani 1 1 d . . . . .
H10 H 0.247059 0.324398 1.006558 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0334(11) 0.3470(9) 0.9481(5) 0.0438(18) Uani 1 1 d . . . . .
H11 H -0.025574 0.320412 0.989235 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0429(10) 0.3831(8) 0.8756(5) 0.0396(17) Uani 1 1 d . . . . .
H12 H -0.154682 0.37898 0.867488 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0468(10) 0.4254(8) 0.8152(4) 0.0345(16) Uani 1 1 d . . . . .
H13 H -0.005588 0.449957 0.766901 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5822(9) 0.9641(8) 0.6690(4) 0.0309(14) Uani 1 1 d . . . . .
C15 C 0.4074(10) 0.9131(9) 0.6038(5) 0.0437(18) Uani 1 1 d . . . . .
H15A H 0.310021 0.857538 0.627186 0.066 Uiso 1 1 calc R U . . .
H15B H 0.403123 0.847707 0.559609 0.066 Uiso 1 1 calc R U . . .
H15C H 0.399169 1.002001 0.583712 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5917(10) 1.0699(8) 0.7396(5) 0.0403(17) Uani 1 1 d . . . . .
H16A H 0.599543 1.164802 0.720879 0.06 Uiso 1 1 calc R U . . .
H16B H 0.694613 1.090905 0.783235 0.06 Uiso 1 1 calc R U . . .
H16C H 0.486933 1.020371 0.758866 0.06 Uiso 1 1 calc R U . . .
C17 C 0.7339(11) 1.0569(9) 0.6287(5) 0.0460(19) Uani 1 1 d . . . . .
H17A H 0.714289 1.138236 0.604363 0.069 Uiso 1 1 calc R U . . .
H17B H 0.73595 0.98974 0.587347 0.069 Uiso 1 1 calc R U . . .
H17C H 0.845416 1.100093 0.669451 0.069 Uiso 1 1 calc R U . . .
C18 C 0.8243(9) 0.8212(8) 0.7602(4) 0.0306(14) Uani 1 1 d . . . . .
C19 C 0.9219(9) 0.9620(9) 0.8260(5) 0.0389(17) Uani 1 1 d . . . . .
H19A H 0.85079 0.953211 0.863319 0.058 Uiso 1 1 calc R U . . .
H19B H 0.942647 1.053728 0.80057 0.058 Uiso 1 1 calc R U . . .
H19C H 1.033456 0.967139 0.855173 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9383(10) 0.8334(9) 0.7002(5) 0.0426(18) Uani 1 1 d . . . . .
H20A H 0.967597 0.928802 0.677647 0.064 Uiso 1 1 calc R U . . .
H20B H 0.872753 0.748985 0.656867 0.064 Uiso 1 1 calc R U . . .
H20C H 1.045524 0.829879 0.728646 0.064 Uiso 1 1 calc R U . . .
C21 C 0.8004(10) 0.6756(8) 0.8003(5) 0.0382(17) Uani 1 1 d . . . . .
H21A H 0.914709 0.682517 0.826002 0.057 Uiso 1 1 calc R U . . .
H21B H 0.735832 0.587097 0.759411 0.057 Uiso 1 1 calc R U . . .
H21C H 0.735562 0.666075 0.840597 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3565(12) 0.8074(10) 0.9270(6) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.291872 0.846751 0.887103 0.066 Uiso 1 1 calc R U . . .
H22B H 0.272885 0.707383 0.936501 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4431(13) 0.9171(9) 1.0066(6) 0.054(2) Uani 1 1 d . . . . .
H23A H 0.517065 0.882447 1.04423 0.065 Uiso 1 1 calc R U . . .
H23B H 0.351435 0.914648 1.031164 0.065 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3528(2) 0.5787(2) 0.43208(11) 0.0394(4) Uani 1 1 d . . . . .
P1 P 0.3881(2) 0.69975(19) 0.76471(11) 0.0291(4) Uani 1 1 d . . . . .
P2 P 0.5954(2) 0.78334(17) 0.69843(10) 0.0240(4) Uani 1 1 d . . . . .
S1 S 0.5260(2) 0.7880(2) 0.88782(11) 0.0361(4) Uani 1 1 d . . . . .
Ag1 Ag 0.50210(7) 0.60015(6) 0.58072(3) 0.0369(2) 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 1.508(9) . ?
C1 C8 1.531(10) . ?
C1 P1 1.888(7) . ?
C1 H1 0.98 . ?
C2 C7 1.383(9) . ?
C2 C3 1.408(10) . ?
C3 C4 1.406(11) . ?
C3 H3 0.93 . ?
C4 C5 1.357(11) . ?
C4 H4 0.93 . ?
C5 C6 1.353(12) . ?
C5 H5 0.93 . ?
C6 C7 1.383(10) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C13 1.380(10) . ?
C8 C9 1.390(10) . ?
C9 C10 1.396(12) . ?
C9 H9 0.93 . ?
C10 C11 1.367(12) . ?
C10 H10 0.93 . ?
C11 C12 1.385(12) . ?
C11 H11 0.93 . ?
C12 C13 1.385(11) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C15 1.526(9) . ?
C14 C16 1.531(10) . ?
C14 C17 1.549(10) . ?
C14 P2 1.880(7) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 C21 1.532(9) . ?
C18 C19 1.533(10) . ?
C18 C20 1.545(10) . ?
C18 P2 1.892(7) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.523(12) . ?
C22 S1 1.821(8) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C23 1.532(16) 2_677 ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
Cl1 Ag1 2.5167(18) . ?
Cl1 Ag1 2.5861(17) 2_666 ?
P1 S1 2.107(2) . ?
P1 P2 2.196(2) . ?
P2 Ag1 2.3916(16) . ?
Ag1 Ag1 3.3212(10) 2_666 ?

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 C8 113.3(5) . . ?
C2 C1 P1 111.2(4) . . ?
C8 C1 P1 106.0(4) . . ?
C2 C1 H1 108.7 . . ?
C8 C1 H1 108.7 . . ?
P1 C1 H1 108.7 . . ?
C7 C2 C3 116.6(6) . . ?
C7 C2 C1 125.3(6) . . ?
C3 C2 C1 118.0(6) . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.3(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.0(7) . . ?
C5 C6 H6 120 . . ?
C7 C6 H6 120 . . ?
C6 C7 C2 122.4(7) . . ?
C6 C7 H7 118.8 . . ?
C2 C7 H7 118.8 . . ?
C13 C8 C9 118.2(7) . . ?
C13 C8 C1 123.6(6) . . ?
C9 C8 C1 118.1(7) . . ?
C8 C9 C10 120.4(8) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.2(7) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 121.3(7) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C16 110.0(6) . . ?
C15 C14 C17 107.2(6) . . ?
C16 C14 C17 108.5(6) . . ?
C15 C14 P2 106.5(5) . . ?
C16 C14 P2 114.9(5) . . ?
C17 C14 P2 109.4(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C19 109.5(6) . . ?
C21 C18 C20 106.3(6) . . ?
C19 C18 C20 109.9(6) . . ?
C21 C18 P2 106.0(5) . . ?
C19 C18 P2 116.6(5) . . ?
C20 C18 P2 108.0(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S1 109.8(6) . . ?
C23 C22 H22A 109.7 . . ?
S1 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
S1 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C23 112.2(10) . 2_677 ?
C22 C23 H23A 109.2 . . ?
C23 C23 H23A 109.2 2_677 . ?
C22 C23 H23B 109.2 . . ?
C23 C23 H23B 109.2 2_677 . ?
H23A C23 H23B 107.9 . . ?
Ag1 Cl1 Ag1 81.20(5) . 2_666 ?
C1 P1 S1 102.8(2) . . ?
C1 P1 P2 104.1(2) . . ?
S1 P1 P2 104.44(9) . . ?
C14 P2 C18 112.8(3) . . ?
C14 P2 P1 99.1(2) . . ?
C18 P2 P1 115.2(2) . . ?
C14 P2 Ag1 111.2(2) . . ?
C18 P2 Ag1 110.0(2) . . ?
P1 P2 Ag1 108.06(8) . . ?
C22 S1 P1 101.2(3) . . ?
P2 Ag1 Cl1 134.83(6) . . ?
P2 Ag1 Cl1 122.91(6) . 2_666 ?
Cl1 Ag1 Cl1 98.80(5) . 2_666 ?
P2 Ag1 Ag1 163.20(5) . 2_666 ?
Cl1 Ag1 Ag1 50.31(4) . 2_666 ?
Cl1 Ag1 Ag1 48.49(4) 2_666 2_666 ?

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
C8 C1 C2 C7 78.5(8) . . . . ?
P1 C1 C2 C7 -40.8(8) . . . . ?
C8 C1 C2 C3 -104.0(7) . . . . ?
P1 C1 C2 C3 136.8(6) . . . . ?
C7 C2 C3 C4 -3.4(10) . . . . ?
C1 C2 C3 C4 178.9(7) . . . . ?
C2 C3 C4 C5 1.5(12) . . . . ?
C3 C4 C5 C6 -0.9(12) . . . . ?
C4 C5 C6 C7 2.1(12) . . . . ?
C5 C6 C7 C2 -4.2(11) . . . . ?
C3 C2 C7 C6 4.8(10) . . . . ?
C1 C2 C7 C6 -177.6(7) . . . . ?
C2 C1 C8 C13 -54.8(9) . . . . ?
P1 C1 C8 C13 67.4(7) . . . . ?
C2 C1 C8 C9 129.4(7) . . . . ?
P1 C1 C8 C9 -108.4(6) . . . . ?
C13 C8 C9 C10 0.5(11) . . . . ?
C1 C8 C9 C10 176.6(7) . . . . ?
C8 C9 C10 C11 -1.3(13) . . . . ?
C9 C10 C11 C12 1.6(12) . . . . ?
C10 C11 C12 C13 -1.2(11) . . . . ?
C9 C8 C13 C12 -0.1(10) . . . . ?
C1 C8 C13 C12 -175.9(6) . . . . ?
C11 C12 C13 C8 0.4(11) . . . . ?
S1 C22 C23 C23 67.4(12) . . . 2_677 ?
C2 C1 P1 S1 -178.4(4) . . . . ?
C8 C1 P1 S1 58.1(4) . . . . ?
C2 C1 P1 P2 -69.6(5) . . . . ?
C8 C1 P1 P2 166.8(4) . . . . ?
C15 C14 P2 C18 166.8(5) . . . . ?
C16 C14 P2 C18 -71.1(6) . . . . ?
C17 C14 P2 C18 51.2(6) . . . . ?
C15 C14 P2 P1 -70.9(5) . . . . ?
C16 C14 P2 P1 51.2(5) . . . . ?
C17 C14 P2 P1 173.6(5) . . . . ?
C15 C14 P2 Ag1 42.6(6) . . . . ?
C16 C14 P2 Ag1 164.7(4) . . . . ?
C17 C14 P2 Ag1 -72.9(5) . . . . ?
C21 C18 P2 C14 163.4(5) . . . . ?
C19 C18 P2 C14 41.3(6) . . . . ?
C20 C18 P2 C14 -83.0(5) . . . . ?
C21 C18 P2 P1 50.5(5) . . . . ?
C19 C18 P2 P1 -71.5(6) . . . . ?
C20 C18 P2 P1 164.2(4) . . . . ?
C21 C18 P2 Ag1 -71.9(5) . . . . ?
C19 C18 P2 Ag1 166.1(5) . . . . ?
C20 C18 P2 Ag1 41.8(5) . . . . ?
C1 P1 P2 C14 158.8(3) . . . . ?
S1 P1 P2 C14 -93.7(2) . . . . ?
C1 P1 P2 C18 -80.5(3) . . . . ?
S1 P1 P2 C18 27.0(3) . . . . ?
C1 P1 P2 Ag1 42.9(2) . . . . ?
S1 P1 P2 Ag1 150.41(8) . . . . ?
C23 C22 S1 P1 -161.4(6) . . . . ?
C1 P1 S1 C22 -100.8(4) . . . . ?
P2 P1 S1 C22 150.8(3) . . . . ?
C14 P2 Ag1 Cl1 -10.5(3) . . . . ?
C18 P2 Ag1 Cl1 -136.2(2) . . . . ?
P1 P2 Ag1 Cl1 97.33(10) . . . . ?
C14 P2 Ag1 Cl1 143.8(2) . . . 2_666 ?
C18 P2 Ag1 Cl1 18.0(2) . . . 2_666 ?
P1 P2 Ag1 Cl1 -108.47(9) . . . 2_666 ?
C14 P2 Ag1 Ag1 89.8(3) . . . 2_666 ?
C18 P2 Ag1 Ag1 -36.0(3) . . . 2_666 ?
P1 P2 Ag1 Ag1 -162.47(13) . . . 2_666 ?
Ag1 Cl1 Ag1 P2 158.30(7) 2_666 . . . ?
Ag1 Cl1 Ag1 Cl1 0 2_666 . . 2_666 ?

# start Validation Reply Form
_vrf_PLAT029_poly_1a_Ag          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?  
RESPONSE: The crystal was measured on STOE's IPDS 2T instrument. 
With low symmetry and the use of automatic measurement optimization,
there is very often a problem with completeness
;
# end Validation Reply Form
# END of CIF
####################################################################### 
# 
# 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_poly_3c_Ag_RR
_database_code_depnum_ccdc_archive 'CCDC 2307100'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_date             2023-10-13T08:29:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C25 H33 Ag Cl P2 S'
_chemical_formula_sum            'C25 H33 Ag Cl P2 S'
_chemical_formula_weight         570.83

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   29.1911(18)
_cell_length_b                   9.7656(4)
_cell_length_c                   18.4336(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.632(5)
_cell_angle_gamma                90
_cell_volume                     5195.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7805
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      29.70
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.9947
_exptl_absorpt_correction_T_max  0.9985
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0220
-1 0 1 0.0200
-3 -7 -1 0.0280
-2 5 5 0.0170
-10 -1 -3 0.0050
10 1 4 0.0150
1 1 -2 0.0280
0 -3 8 0.0360
3 -2 -2 0.0290

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33
_diffrn_source                   Axo_Mo
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           60
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 197 frames, detector distance = 40 mm
;
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_number            12385
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.972
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.754
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.754
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.754
_reflns_Friedel_coverage         0
_reflns_number_total             5668
_reflns_number_gt                3104
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1009P)²+1.7466P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5668
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.193
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.148

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

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 0.6112(2) 0.7106(6) 0.7073(4) 0.0234(13) Uani 1 1 d . . . . .
H1 H 0.581504 0.687207 0.725209 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5999(2) 0.7582(6) 0.6280(4) 0.0236(14) Uani 1 1 d . . . . .
C3 C 0.5534(2) 0.7909(7) 0.6004(4) 0.0304(16) Uani 1 1 d . . . . .
H3 H 0.530081 0.78035 0.630727 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5417(3) 0.8386(7) 0.5286(4) 0.0402(18) Uani 1 1 d . . . . .
H4 H 0.510541 0.861481 0.510109 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5753(3) 0.8521(7) 0.4852(4) 0.0405(18) Uani 1 1 d . . . . .
H5 H 0.567257 0.884174 0.436301 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6197(3) 0.8205(7) 0.5108(4) 0.0367(17) Uani 1 1 d . . . . .
H6 H 0.642513 0.831262 0.479467 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6329(2) 0.7730(6) 0.5813(4) 0.0276(15) Uani 1 1 d . . . . .
H7 H 0.664359 0.750461 0.597988 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6374(2) 0.8121(6) 0.7607(4) 0.0285(15) Uani 1 1 d . . . . .
C9 C 0.6809(3) 0.8632(7) 0.7521(4) 0.0391(18) Uani 1 1 d . . . . .
H9 H 0.694048 0.83942 0.709639 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7053(3) 0.9478(8) 0.8045(4) 0.0418(19) Uani 1 1 d . . . . .
H10 H 0.734774 0.981723 0.797475 0.05 Uiso 1 1 calc R U . . .
C11 C 0.6872(3) 0.9833(7) 0.8665(4) 0.0366(17) Uani 1 1 d . . . . .
H11 H 0.703916 1.040419 0.902952 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6441(3) 0.9336(7) 0.8742(4) 0.0365(17) Uani 1 1 d . . . . .
H12 H 0.630645 0.959599 0.916035 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6201(2) 0.8484(7) 0.8238(4) 0.0313(15) Uani 1 1 d . . . . .
H13 H 0.590948 0.813373 0.832147 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5664(3) 0.2998(7) 0.7189(4) 0.0380(18) Uani 1 1 d . . . . .
C15 C 0.5431(3) 0.4132(8) 0.7595(5) 0.0423(19) Uani 1 1 d . . . . .
H15A H 0.521598 0.371302 0.788998 0.063 Uiso 1 1 calc R U . . .
H15B H 0.526101 0.475753 0.723545 0.063 Uiso 1 1 calc R U . . .
H15C H 0.56695 0.464339 0.791651 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5931(3) 0.2030(8) 0.7730(4) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.573312 0.17192 0.808146 0.066 Uiso 1 1 calc R U . . .
H16B H 0.620314 0.250197 0.799261 0.066 Uiso 1 1 calc R U . . .
H16C H 0.603252 0.123907 0.746758 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5268(3) 0.2256(8) 0.6700(5) 0.055(2) Uani 1 1 d . . . . .
H17A H 0.539572 0.152771 0.642468 0.083 Uiso 1 1 calc R U . . .
H17B H 0.509872 0.291157 0.63556 0.083 Uiso 1 1 calc R U . . .
H17C H 0.505542 0.185756 0.70066 0.083 Uiso 1 1 calc R U . . .
C18 C 0.6449(3) 0.2845(6) 0.6195(4) 0.0336(17) Uani 1 1 d . . . . .
C19 C 0.6857(3) 0.2420(8) 0.6791(4) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.707628 0.185521 0.656767 0.07 Uiso 1 1 calc R U . . .
H19B H 0.673828 0.189455 0.717525 0.07 Uiso 1 1 calc R U . . .
H19C H 0.701591 0.324193 0.700616 0.07 Uiso 1 1 calc R U . . .
C20 C 0.6203(4) 0.1563(8) 0.5834(5) 0.058(3) Uani 1 1 d . . . . .
H20A H 0.593494 0.184326 0.547999 0.087 Uiso 1 1 calc R U . . .
H20B H 0.609972 0.098435 0.621205 0.087 Uiso 1 1 calc R U . . .
H20C H 0.641933 0.10462 0.557933 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6635(3) 0.3678(8) 0.5600(5) 0.047(2) Uani 1 1 d . . . . .
H21A H 0.688507 0.31678 0.542128 0.07 Uiso 1 1 calc R U . . .
H21B H 0.675481 0.455573 0.58044 0.07 Uiso 1 1 calc R U . . .
H21C H 0.63847 0.384253 0.519185 0.07 Uiso 1 1 calc R U . . .
C22 C 0.7207(3) 0.5504(11) 0.8438(5) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.739514 0.484409 0.820001 0.066 Uiso 1 1 calc R U . . .
H22B H 0.725498 0.642918 0.824229 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7354(2) 0.5484(9) 0.9259(4) 0.0418(19) Uani 1 1 d . . . . .
C24 C 0.7422(3) 0.4219(9) 0.9627(4) 0.0432(18) Uani 1 1 d . . . . .
H24 H 0.73627 0.338253 0.936662 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7432(3) 0.6642(9) 0.9641(5) 0.054(2) Uani 1 1 d . . . . .
H25 H 0.738782 0.749255 0.939058 0.065 Uiso 1 1 calc R U . . .
Ag1 Ag 0.54809(2) 0.49262(6) 0.55972(3) 0.0383(2) Uani 1 1 d . . . . .
Cl1 Cl 0.53729(6) 0.4643(2) 0.42430(11) 0.0456(5) Uani 1 1 d . . . . .
P1 P 0.64796(6) 0.55040(16) 0.71140(10) 0.0252(4) Uani 1 1 d . . . . .
P2 P 0.60042(6) 0.39489(16) 0.65519(10) 0.0257(4) Uani 1 1 d . . . . .
S1 S 0.65839(6) 0.50307(17) 0.82430(9) 0.0313(4) 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 C8 1.519(9) . ?
C1 C2 1.523(9) . ?
C1 P1 1.892(6) . ?
C1 H1 1 . ?
C2 C7 1.391(9) . ?
C2 C3 1.412(9) . ?
C3 C4 1.397(11) . ?
C3 H3 0.95 . ?
C4 C5 1.359(11) . ?
C4 H4 0.95 . ?
C5 C6 1.348(11) . ?
C5 H5 0.95 . ?
C6 C7 1.380(10) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C13 1.383(9) . ?
C8 C9 1.397(9) . ?
C9 C10 1.383(10) . ?
C9 H9 0.95 . ?
C10 C11 1.374(10) . ?
C10 H10 0.95 . ?
C11 C12 1.376(10) . ?
C11 H11 0.95 . ?
C12 C13 1.360(10) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C16 1.504(11) . ?
C14 C17 1.538(11) . ?
C14 C15 1.549(10) . ?
C14 P2 1.892(7) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C21 1.529(10) . ?
C18 C20 1.544(11) . ?
C18 C19 1.552(11) . ?
C18 P2 1.881(6) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.510(12) . ?
C22 S1 1.860(8) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C25 1.334(12) . ?
C23 C24 1.408(12) . ?
C24 C24 1.384(16) 2_657 ?
C24 H24 0.95 . ?
C25 C25 1.323(19) 2_657 ?
C25 H25 0.95 . ?
Ag1 P2 2.3526(19) . ?
Ag1 Cl1 2.484(2) . ?
Ag1 Cl1 2.5876(19) 5_666 ?
Ag1 Ag1 3.3008(11) 5_666 ?
P1 S1 2.109(2) . ?
P1 P2 2.208(2) . ?

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
C8 C1 C2 116.0(5) . . ?
C8 C1 P1 106.7(4) . . ?
C2 C1 P1 109.3(4) . . ?
C8 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
P1 C1 H1 108.2 . . ?
C7 C2 C3 118.1(6) . . ?
C7 C2 C1 123.7(6) . . ?
C3 C2 C1 118.2(5) . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.6(7) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C13 C8 C9 117.3(6) . . ?
C13 C8 C1 120.1(6) . . ?
C9 C8 C1 122.5(6) . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 117.9(7) . . ?
C10 C11 H11 121 . . ?
C12 C11 H11 121 . . ?
C13 C12 C11 122.0(7) . . ?
C13 C12 H12 119 . . ?
C11 C12 H12 119 . . ?
C12 C13 C8 121.0(7) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C16 C14 C17 111.3(6) . . ?
C16 C14 C15 110.5(7) . . ?
C17 C14 C15 105.9(6) . . ?
C16 C14 P2 116.8(5) . . ?
C17 C14 P2 106.6(5) . . ?
C15 C14 P2 105.0(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 108.3(7) . . ?
C21 C18 C19 109.4(6) . . ?
C20 C18 C19 110.3(6) . . ?
C21 C18 P2 106.5(4) . . ?
C20 C18 P2 108.4(5) . . ?
C19 C18 P2 113.8(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S1 108.2(5) . . ?
C23 C22 H22A 110.1 . . ?
S1 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
S1 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C25 C23 C24 119.3(8) . . ?
C25 C23 C22 121.2(8) . . ?
C24 C23 C22 119.5(8) . . ?
C24 C24 C23 118.7(5) 2_657 . ?
C24 C24 H24 120.6 2_657 . ?
C23 C24 H24 120.6 . . ?
C25 C25 C23 122.0(5) 2_657 . ?
C25 C25 H25 119 2_657 . ?
C23 C25 H25 119 . . ?
P2 Ag1 Cl1 132.60(7) . . ?
P2 Ag1 Cl1 120.60(6) . 5_666 ?
Cl1 Ag1 Cl1 98.82(6) . 5_666 ?
P2 Ag1 Ag1 155.30(5) . 5_666 ?
Cl1 Ag1 Ag1 50.77(5) . 5_666 ?
Cl1 Ag1 Ag1 48.05(5) 5_666 5_666 ?
Ag1 Cl1 Ag1 81.18(6) . 5_666 ?
C1 P1 S1 102.6(2) . . ?
C1 P1 P2 103.8(2) . . ?
S1 P1 P2 107.45(9) . . ?
C18 P2 C14 113.0(3) . . ?
C18 P2 P1 98.1(2) . . ?
C14 P2 P1 113.4(3) . . ?
C18 P2 Ag1 112.1(2) . . ?
C14 P2 Ag1 108.7(3) . . ?
P1 P2 Ag1 111.34(8) . . ?
C22 S1 P1 97.4(3) . . ?

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
C8 C1 C2 C7 71.5(8) . . . . ?
P1 C1 C2 C7 -49.2(7) . . . . ?
C8 C1 C2 C3 -107.7(7) . . . . ?
P1 C1 C2 C3 131.7(5) . . . . ?
C7 C2 C3 C4 -1.0(9) . . . . ?
C1 C2 C3 C4 178.2(6) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C3 C4 C5 C6 -0.3(11) . . . . ?
C4 C5 C6 C7 0.3(11) . . . . ?
C5 C6 C7 C2 -0.7(10) . . . . ?
C3 C2 C7 C6 1.0(9) . . . . ?
C1 C2 C7 C6 -178.1(6) . . . . ?
C2 C1 C8 C13 125.9(6) . . . . ?
P1 C1 C8 C13 -112.1(6) . . . . ?
C2 C1 C8 C9 -59.6(9) . . . . ?
P1 C1 C8 C9 62.4(7) . . . . ?
C13 C8 C9 C10 -0.7(11) . . . . ?
C1 C8 C9 C10 -175.3(7) . . . . ?
C8 C9 C10 C11 0.2(12) . . . . ?
C9 C10 C11 C12 -0.8(12) . . . . ?
C10 C11 C12 C13 2.0(11) . . . . ?
C11 C12 C13 C8 -2.5(11) . . . . ?
C9 C8 C13 C12 1.8(10) . . . . ?
C1 C8 C13 C12 176.6(7) . . . . ?
S1 C22 C23 C25 -106.8(8) . . . . ?
S1 C22 C23 C24 74.9(8) . . . . ?
C25 C23 C24 C24 -1.3(12) . . . 2_657 ?
C22 C23 C24 C24 177.0(8) . . . 2_657 ?
C24 C23 C25 C25 -0.5(14) . . . 2_657 ?
C22 C23 C25 C25 -178.8(9) . . . 2_657 ?
C8 C1 P1 S1 54.5(4) . . . . ?
C2 C1 P1 S1 -179.3(4) . . . . ?
C8 C1 P1 P2 166.3(4) . . . . ?
C2 C1 P1 P2 -67.6(4) . . . . ?
C21 C18 P2 C14 170.9(6) . . . . ?
C20 C18 P2 C14 54.6(7) . . . . ?
C19 C18 P2 C14 -68.5(6) . . . . ?
C21 C18 P2 P1 -69.4(6) . . . . ?
C20 C18 P2 P1 174.3(5) . . . . ?
C19 C18 P2 P1 51.3(5) . . . . ?
C21 C18 P2 Ag1 47.6(6) . . . . ?
C20 C18 P2 Ag1 -68.7(6) . . . . ?
C19 C18 P2 Ag1 168.3(4) . . . . ?
C16 C14 P2 C18 40.9(7) . . . . ?
C17 C14 P2 C18 -84.2(6) . . . . ?
C15 C14 P2 C18 163.7(5) . . . . ?
C16 C14 P2 P1 -69.6(6) . . . . ?
C17 C14 P2 P1 165.3(5) . . . . ?
C15 C14 P2 P1 53.2(6) . . . . ?
C16 C14 P2 Ag1 165.9(5) . . . . ?
C17 C14 P2 Ag1 40.8(6) . . . . ?
C15 C14 P2 Ag1 -71.2(5) . . . . ?
C23 C22 S1 P1 170.5(6) . . . . ?

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2307103'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_date             2024-01-16T12:02:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C46 H66 P4 S2'
_chemical_formula_sum            'C46 H66 P4 S2'
_chemical_formula_weight         806.98

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4421(4)
_cell_length_b                   9.3290(4)
_cell_length_c                   16.0163(7)
_cell_angle_alpha                80.560(3)
_cell_angle_beta                 88.671(4)
_cell_angle_gamma                66.536(3)
_cell_volume                     1140.18(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    18678
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      67.90
_cell_measurement_wavelength     1.54186

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             434

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.599
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.5195
_exptl_absorpt_correction_T_max  0.7843
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 5 -2 0.0980
-6 -5 2 0.1120
0 -5 6 0.1090
0 5 -6 0.1380
0 3 7 0.0820
0 -1 -3 0.0210
1 1 2 0.0980

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Cu, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1014 frames, detector distance = 45 mm
;
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_number            9700
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.8
_diffrn_reflns_theta_max         64.983
_diffrn_reflns_theta_full        64.983
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_reflns_Friedel_coverage         0
_reflns_number_total             3721
_reflns_number_gt                3396
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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+0.6300P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3721
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.4754(2) 0.40539(18) 0.75498(10) 0.0159(3) Uani 1 1 d . . . . .
H1 H 0.52525 0.487134 0.750585 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4871(2) 0.35108(18) 0.66916(10) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.3725(2) 0.2943(2) 0.64042(11) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.281337 0.288692 0.674886 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3897(2) 0.2456(2) 0.56192(11) 0.0254(4) Uani 1 1 d . . . . .
H4 H 0.310254 0.207366 0.543093 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5221(2) 0.2526(2) 0.51120(11) 0.0257(4) Uani 1 1 d . . . . .
H5 H 0.533373 0.220009 0.457424 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6378(2) 0.3072(2) 0.53902(11) 0.0255(4) Uani 1 1 d . . . . .
H6 H 0.729335 0.311647 0.504531 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6204(2) 0.35558(19) 0.61746(11) 0.0202(4) Uani 1 1 d . . . . .
H7 H 0.701081 0.392477 0.636199 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5726(2) 0.27169(19) 0.82641(10) 0.0172(3) Uani 1 1 d . . . . .
C9 C 0.5384(2) 0.13537(19) 0.84348(11) 0.0211(4) Uani 1 1 d . . . . .
H9 H 0.458422 0.122726 0.807671 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6203(2) 0.0181(2) 0.91238(11) 0.0275(4) Uani 1 1 d . . . . .
H10 H 0.595968 -0.074068 0.923455 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7374(3) 0.0350(2) 0.96500(11) 0.0319(5) Uani 1 1 d . . . . .
H11 H 0.792325 -0.04451 1.012546 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7737(3) 0.1684(2) 0.94777(12) 0.0324(5) Uani 1 1 d . . . . .
H12 H 0.85512 0.179773 0.983245 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6922(2) 0.2860(2) 0.87910(11) 0.0243(4) Uani 1 1 d . . . . .
H13 H 0.718403 0.377241 0.867979 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1512(2) 0.88896(19) 0.71591(11) 0.0187(4) Uani 1 1 d . . . . .
C15 C 0.3434(2) 0.8374(2) 0.73949(12) 0.0239(4) Uani 1 1 d . . . . .
H15A H 0.367215 0.931261 0.741993 0.036 Uiso 1 1 calc R U . . .
H15B H 0.413714 0.779776 0.696625 0.036 Uiso 1 1 calc R U . . .
H15C H 0.372186 0.768233 0.794905 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0416(2) 0.9655(2) 0.78714(11) 0.0243(4) Uani 1 1 d . . . . .
H16A H 0.065248 0.885897 0.838641 0.036 Uiso 1 1 calc R U . . .
H16B H -0.081244 1.006999 0.76988 0.036 Uiso 1 1 calc R U . . .
H16C H 0.07091 1.052418 0.798333 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1067(2) 1.0130(2) 0.63405(12) 0.0261(4) Uani 1 1 d . . . . .
H17A H 0.127718 1.104841 0.644262 0.039 Uiso 1 1 calc R U . . .
H17B H -0.015271 1.046956 0.616958 0.039 Uiso 1 1 calc R U . . .
H17C H 0.179373 0.966093 0.588895 0.039 Uiso 1 1 calc R U . . .
C18 C -0.1027(2) 0.73046(19) 0.69059(11) 0.0204(4) Uani 1 1 d . . . . .
C19 C -0.1739(2) 0.7216(2) 0.77931(12) 0.0260(4) Uani 1 1 d . . . . .
H19A H -0.169085 0.807143 0.806019 0.039 Uiso 1 1 calc R U . . .
H19B H -0.104076 0.619025 0.813792 0.039 Uiso 1 1 calc R U . . .
H19C H -0.294 0.732885 0.774837 0.039 Uiso 1 1 calc R U . . .
C20 C -0.2186(2) 0.8864(2) 0.63475(12) 0.0258(4) Uani 1 1 d . . . . .
H20A H -0.333829 0.887286 0.626994 0.039 Uiso 1 1 calc R U . . .
H20B H -0.168114 0.895636 0.579446 0.039 Uiso 1 1 calc R U . . .
H20C H -0.227924 0.975771 0.662138 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1079(3) 0.5934(2) 0.65047(13) 0.0312(4) Uani 1 1 d . . . . .
H21A H -0.227368 0.602745 0.646721 0.047 Uiso 1 1 calc R U . . .
H21B H -0.036459 0.492119 0.685571 0.047 Uiso 1 1 calc R U . . .
H21C H -0.063049 0.598089 0.593539 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2479(2) 0.4164(2) 0.97954(10) 0.0226(4) Uani 1 1 d . . . . .
H22A H 0.323693 0.312066 0.965231 0.027 Uiso 1 1 calc R U . . .
H22B H 0.289044 0.422743 1.03565 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0651(2) 0.42404(19) 0.98657(11) 0.0221(4) Uani 1 1 d . . . . .
H23A H 0.067184 0.332157 1.028179 0.027 Uiso 1 1 calc R U . . .
H23B H 0.024901 0.414277 0.931008 0.027 Uiso 1 1 calc R U . . .
P1 P 0.24320(5) 0.49707(4) 0.78663(2) 0.01463(12) Uani 1 1 d . . . . .
P2 P 0.13011(5) 0.70797(5) 0.68635(2) 0.01530(12) Uani 1 1 d . . . . .
S1 S 0.27208(5) 0.57229(5) 0.90064(2) 0.01884(12) 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 C8 1.516(2) . ?
C1 C2 1.529(2) . ?
C1 P1 1.8953(16) . ?
C1 H1 1 . ?
C2 C3 1.392(2) . ?
C2 C7 1.392(2) . ?
C3 C4 1.391(2) . ?
C3 H3 0.95 . ?
C4 C5 1.383(3) . ?
C4 H4 0.95 . ?
C5 C6 1.379(3) . ?
C5 H5 0.95 . ?
C6 C7 1.389(2) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C13 1.391(2) . ?
C8 C9 1.396(2) . ?
C9 C10 1.389(2) . ?
C9 H9 0.95 . ?
C10 C11 1.385(3) . ?
C10 H10 0.95 . ?
C11 C12 1.380(3) . ?
C11 H11 0.95 . ?
C12 C13 1.387(3) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.535(2) . ?
C14 C16 1.536(2) . ?
C14 C17 1.542(2) . ?
C14 P2 1.9006(17) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.533(2) . ?
C18 C20 1.534(2) . ?
C18 C21 1.538(2) . ?
C18 P2 1.8921(18) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.519(3) . ?
C22 S1 1.8370(17) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C23 1.529(3) 2_567 ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
P1 S1 2.1128(6) . ?
P1 P2 2.2137(6) . ?

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
C8 C1 C2 113.15(12) . . ?
C8 C1 P1 106.75(11) . . ?
C2 C1 P1 111.56(11) . . ?
C8 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
P1 C1 H1 108.4 . . ?
C3 C2 C7 117.96(15) . . ?
C3 C2 C1 123.29(14) . . ?
C7 C2 C1 118.75(15) . . ?
C4 C3 C2 120.89(16) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.16(17) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.72(16) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.99(17) . . ?
C5 C6 H6 120 . . ?
C7 C6 H6 120 . . ?
C6 C7 C2 121.28(17) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C13 C8 C9 118.51(16) . . ?
C13 C8 C1 120.33(15) . . ?
C9 C8 C1 121.08(15) . . ?
C10 C9 C8 120.57(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.27(18) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.45(17) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.57(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.61(18) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C15 C14 C16 109.49(15) . . ?
C15 C14 C17 107.69(14) . . ?
C16 C14 C17 109.07(14) . . ?
C15 C14 P2 105.90(11) . . ?
C16 C14 P2 118.11(12) . . ?
C17 C14 P2 106.10(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 109.56(14) . . ?
C19 C18 C21 108.68(15) . . ?
C20 C18 C21 107.75(14) . . ?
C19 C18 P2 115.70(12) . . ?
C20 C18 P2 109.58(12) . . ?
C21 C18 P2 105.22(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S1 115.11(12) . . ?
C23 C22 H22A 108.5 . . ?
S1 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
S1 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C23 114.28(19) . 2_567 ?
C22 C23 H23A 108.7 . . ?
C23 C23 H23A 108.7 2_567 . ?
C22 C23 H23B 108.7 . . ?
C23 C23 H23B 108.7 2_567 . ?
H23A C23 H23B 107.6 . . ?
C1 P1 S1 101.78(5) . . ?
C1 P1 P2 102.10(5) . . ?
S1 P1 P2 108.78(2) . . ?
C18 P2 C14 110.44(7) . . ?
C18 P2 P1 98.22(5) . . ?
C14 P2 P1 112.06(6) . . ?
C22 S1 P1 101.10(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
C8 C1 C2 C3 87.76(19) . . . . ?
P1 C1 C2 C3 -32.65(19) . . . . ?
C8 C1 C2 C7 -91.03(18) . . . . ?
P1 C1 C2 C7 148.56(13) . . . . ?
C7 C2 C3 C4 -0.8(2) . . . . ?
C1 C2 C3 C4 -179.64(15) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 C2 -0.3(3) . . . . ?
C3 C2 C7 C6 0.9(2) . . . . ?
C1 C2 C7 C6 179.76(14) . . . . ?
C2 C1 C8 C13 127.84(16) . . . . ?
P1 C1 C8 C13 -109.05(15) . . . . ?
C2 C1 C8 C9 -55.4(2) . . . . ?
P1 C1 C8 C9 67.74(16) . . . . ?
C13 C8 C9 C10 1.0(2) . . . . ?
C1 C8 C9 C10 -175.89(14) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C8 0.0(3) . . . . ?
C9 C8 C13 C12 -0.9(2) . . . . ?
C1 C8 C13 C12 175.96(15) . . . . ?
S1 C22 C23 C23 -61.5(2) . . . 2_567 ?
C8 C1 P1 S1 59.81(11) . . . . ?
C2 C1 P1 S1 -176.10(10) . . . . ?
C8 C1 P1 P2 172.21(9) . . . . ?
C2 C1 P1 P2 -63.70(11) . . . . ?
C19 C18 P2 C14 -69.95(14) . . . . ?
C20 C18 P2 C14 54.49(13) . . . . ?
C21 C18 P2 C14 170.09(11) . . . . ?
C19 C18 P2 P1 47.36(13) . . . . ?
C20 C18 P2 P1 171.80(11) . . . . ?
C21 C18 P2 P1 -72.60(11) . . . . ?
C23 C22 S1 P1 -72.91(12) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_poly_3c_Ag_SS
_database_code_depnum_ccdc_archive 'CCDC 2307102'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_date             2023-10-13T10:09:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C25 H33 Ag Cl P2 S'
_chemical_formula_sum            'C25 H33 Ag Cl P2 S'
_chemical_formula_weight         570.83

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   29.324(3)
_cell_length_b                   9.7516(6)
_cell_length_c                   18.3994(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.631(7)
_cell_angle_gamma                90
_cell_volume                     5201.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6750
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.12
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.041
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_T_max  0.9683
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 7 0.1491
1 -7 0 0.0197
-3 7 -3 0.0243
6 7 -3 0.0186
-6 -7 2 0.0198
-2 7 0 0.0285
0 -7 -2 0.0411

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33
_diffrn_source                   Axo_Mo
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           60
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 264 frames, detector distance = 40 mm
;
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.1928
_diffrn_reflns_number            16451
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         30.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.827
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.827
_reflns_Friedel_coverage         0
_reflns_number_total             6290
_reflns_number_gt                2551
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+11.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6290
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.2291
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.1964
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.137

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

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 0.6124(3) 0.2909(7) 0.7072(4) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.582811 0.314055 0.725311 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6005(3) 0.2443(7) 0.6299(4) 0.0322(19) Uani 1 1 d . . . . .
C3 C 0.6325(3) 0.2279(8) 0.5813(4) 0.0345(19) Uani 1 1 d . . . . .
H3 H 0.663973 0.250087 0.597464 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6199(4) 0.1809(8) 0.5111(5) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.64264 0.169855 0.479817 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5753(4) 0.1500(9) 0.4856(5) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.566945 0.118363 0.436618 0.065 Uiso 1 1 calc R U . . .
C6 C 0.5430(4) 0.1640(9) 0.5296(6) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.511771 0.14244 0.511384 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5550(3) 0.2106(8) 0.6028(5) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.531864 0.218881 0.633604 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6380(3) 0.1894(7) 0.7614(5) 0.040(2) Uani 1 1 d . . . . .
C9 C 0.6212(3) 0.1509(8) 0.8237(4) 0.042(2) Uani 1 1 d . . . . .
H9 H 0.591755 0.183408 0.831257 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6449(3) 0.0683(9) 0.8747(5) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.63153 0.043234 0.916687 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6880(3) 0.0193(8) 0.8676(4) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.704696 -0.036808 0.904586 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7060(4) 0.0531(9) 0.8063(5) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.735229 0.01771 0.799112 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6814(4) 0.1412(9) 0.7528(5) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.694717 0.167307 0.710895 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6442(3) 0.7193(8) 0.6185(5) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.6631(4) 0.6349(9) 0.5603(6) 0.060(3) Uani 1 1 d . . . . .
H15A H 0.686277 0.688534 0.539541 0.09 Uiso 1 1 calc R U . . .
H15B H 0.637881 0.61065 0.521184 0.09 Uiso 1 1 calc R U . . .
H15C H 0.677284 0.550993 0.582672 0.09 Uiso 1 1 calc R U . . .
C16 C 0.6841(4) 0.7628(10) 0.6770(6) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.698498 0.681288 0.701699 0.098 Uiso 1 1 calc R U . . .
H16B H 0.672431 0.822082 0.713062 0.098 Uiso 1 1 calc R U . . .
H16C H 0.706962 0.813071 0.653634 0.098 Uiso 1 1 calc R U . . .
C17 C 0.6202(4) 0.8465(9) 0.5823(6) 0.071(3) Uani 1 1 d . . . . .
H17A H 0.642837 0.904119 0.562632 0.106 Uiso 1 1 calc R U . . .
H17B H 0.606235 0.898475 0.618916 0.106 Uiso 1 1 calc R U . . .
H17C H 0.596123 0.818432 0.542257 0.106 Uiso 1 1 calc R U . . .
C18 C 0.5660(4) 0.7015(9) 0.7198(5) 0.050(2) Uani 1 1 d . . . . .
C19 C 0.5931(4) 0.8007(9) 0.7738(5) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.605436 0.875068 0.746567 0.087 Uiso 1 1 calc R U . . .
H19B H 0.618668 0.751941 0.803322 0.087 Uiso 1 1 calc R U . . .
H19C H 0.572741 0.839147 0.80619 0.087 Uiso 1 1 calc R U . . .
C20 C 0.5278(4) 0.7800(10) 0.6714(6) 0.068(3) Uani 1 1 d . . . . .
H20A H 0.5056 0.814896 0.701679 0.102 Uiso 1 1 calc R U . . .
H20B H 0.51207 0.718526 0.633567 0.102 Uiso 1 1 calc R U . . .
H20C H 0.541302 0.857069 0.647762 0.102 Uiso 1 1 calc R U . . .
C21 C 0.5434(4) 0.5875(10) 0.7608(5) 0.059(3) Uani 1 1 d . . . . .
H21A H 0.567414 0.535693 0.792123 0.088 Uiso 1 1 calc R U . . .
H21B H 0.525989 0.525476 0.724988 0.088 Uiso 1 1 calc R U . . .
H21C H 0.52247 0.629081 0.791371 0.088 Uiso 1 1 calc R U . . .
C22 C 0.7196(4) 0.4522(13) 0.8435(5) 0.070(3) Uani 1 1 d . . . . .
H22A H 0.724128 0.358477 0.825169 0.084 Uiso 1 1 calc R U . . .
H22B H 0.738127 0.516662 0.818293 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7349(3) 0.4585(12) 0.9264(5) 0.057(3) Uani 1 1 d . . . . .
C24 C 0.7420(4) 0.5840(11) 0.9627(5) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.735947 0.66775 0.93663 0.07 Uiso 1 1 calc R U . . .
C25 C 0.7427(4) 0.3426(13) 0.9639(6) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.737901 0.257626 0.938691 0.087 Uiso 1 1 calc R U . . .
Ag1 Ag 0.54752(2) 0.50707(7) 0.56031(3) 0.0422(2) Uani 1 1 d . . . . .
Cl1 Cl 0.53750(8) 0.5351(2) 0.42446(12) 0.0513(6) Uani 1 1 d . . . . .
P1 P 0.64792(9) 0.4516(2) 0.71214(13) 0.0390(6) Uani 1 1 d . . . . .
P2 P 0.60010(8) 0.6074(2) 0.65580(12) 0.0356(5) Uani 1 1 d . . . . .
S1 S 0.65820(8) 0.4993(2) 0.82471(11) 0.0450(5) 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 1.484(10) . ?
C1 C8 1.521(11) . ?
C1 P1 1.877(8) . ?
C1 H1 1 . ?
C2 C7 1.394(12) . ?
C2 C3 1.400(11) . ?
C3 C4 1.368(11) . ?
C3 H3 0.95 . ?
C4 C5 1.354(13) . ?
C4 H4 0.95 . ?
C5 C6 1.343(14) . ?
C5 H5 0.95 . ?
C6 C7 1.415(13) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.366(11) . ?
C8 C13 1.387(12) . ?
C9 C10 1.349(12) . ?
C9 H9 0.95 . ?
C10 C11 1.375(12) . ?
C10 H10 0.95 . ?
C11 C12 1.356(12) . ?
C11 H11 0.95 . ?
C12 C13 1.419(12) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.519(11) . ?
C14 C16 1.526(13) . ?
C14 C17 1.528(13) . ?
C14 P2 1.897(9) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.522(13) . ?
C18 C20 1.529(13) . ?
C18 C21 1.548(12) . ?
C18 P2 1.892(9) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.525(13) . ?
C22 S1 1.841(10) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C25 1.326(14) . ?
C23 C24 1.394(14) . ?
C24 C24 1.384(19) 2_657 ?
C24 H24 0.95 . ?
C25 C25 1.33(2) 2_657 ?
C25 H25 0.95 . ?
Ag1 P2 2.368(2) . ?
Ag1 Cl1 2.488(2) . ?
Ag1 Cl1 2.583(2) 5_666 ?
Ag1 Ag1 3.2947(14) 5_666 ?
P1 S1 2.100(3) . ?
P1 P2 2.217(3) . ?

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 C8 116.8(6) . . ?
C2 C1 P1 110.5(6) . . ?
C8 C1 P1 107.2(6) . . ?
C2 C1 H1 107.3 . . ?
C8 C1 H1 107.3 . . ?
P1 C1 H1 107.3 . . ?
C7 C2 C3 116.3(8) . . ?
C7 C2 C1 119.3(8) . . ?
C3 C2 C1 124.4(8) . . ?
C4 C3 C2 121.9(9) . . ?
C4 C3 H3 119 . . ?
C2 C3 H3 119 . . ?
C5 C4 C3 120.8(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.1(9) . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C5 C6 C7 120.6(10) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.3(9) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C13 117.1(8) . . ?
C9 C8 C1 121.5(8) . . ?
C13 C8 C1 121.2(8) . . ?
C10 C9 C8 122.3(9) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 121.8(8) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 118.3(8) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 120.1(9) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.4(8) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C16 109.0(8) . . ?
C15 C14 C17 109.0(8) . . ?
C16 C14 C17 109.6(8) . . ?
C15 C14 P2 106.5(6) . . ?
C16 C14 P2 113.4(6) . . ?
C17 C14 P2 109.3(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 109.1(8) . . ?
C19 C18 C21 111.0(8) . . ?
C20 C18 C21 108.3(9) . . ?
C19 C18 P2 116.2(7) . . ?
C20 C18 P2 106.8(6) . . ?
C21 C18 P2 105.1(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S1 108.1(7) . . ?
C23 C22 H22A 110.1 . . ?
S1 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
S1 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C25 C23 C24 119.8(10) . . ?
C25 C23 C22 119.2(10) . . ?
C24 C23 C22 120.9(10) . . ?
C24 C24 C23 118.6(6) 2_657 . ?
C24 C24 H24 120.7 2_657 . ?
C23 C24 H24 120.7 . . ?
C23 C25 C25 121.5(7) . 2_657 ?
C23 C25 H25 119.2 . . ?
C25 C25 H25 119.2 2_657 . ?
P2 Ag1 Cl1 131.73(8) . . ?
P2 Ag1 Cl1 121.12(8) . 5_666 ?
Cl1 Ag1 Cl1 98.98(6) . 5_666 ?
P2 Ag1 Ag1 155.20(6) . 5_666 ?
Cl1 Ag1 Ag1 50.75(6) . 5_666 ?
Cl1 Ag1 Ag1 48.23(5) 5_666 5_666 ?
Ag1 Cl1 Ag1 81.02(6) . 5_666 ?
C1 P1 S1 103.2(3) . . ?
C1 P1 P2 104.0(3) . . ?
S1 P1 P2 107.24(13) . . ?
C18 P2 C14 113.5(4) . . ?
C18 P2 P1 113.4(3) . . ?
C14 P2 P1 98.4(3) . . ?
C18 P2 Ag1 108.5(3) . . ?
C14 P2 Ag1 111.9(3) . . ?
P1 P2 Ag1 111.07(10) . . ?
C22 S1 P1 97.0(3) . . ?

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
C8 C1 C2 C7 106.0(9) . . . . ?
P1 C1 C2 C7 -131.2(7) . . . . ?
C8 C1 C2 C3 -72.4(11) . . . . ?
P1 C1 C2 C3 50.4(9) . . . . ?
C7 C2 C3 C4 -0.3(11) . . . . ?
C1 C2 C3 C4 178.1(7) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C3 C4 C5 C6 -0.7(13) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C3 C2 C7 C6 -0.6(11) . . . . ?
C1 C2 C7 C6 -179.1(7) . . . . ?
C5 C6 C7 C2 0.8(12) . . . . ?
C2 C1 C8 C9 -123.7(9) . . . . ?
P1 C1 C8 C9 111.8(8) . . . . ?
C2 C1 C8 C13 61.9(12) . . . . ?
P1 C1 C8 C13 -62.6(9) . . . . ?
C13 C8 C9 C10 -0.8(13) . . . . ?
C1 C8 C9 C10 -175.5(8) . . . . ?
C8 C9 C10 C11 1.0(13) . . . . ?
C9 C10 C11 C12 -1.8(13) . . . . ?
C10 C11 C12 C13 2.4(14) . . . . ?
C9 C8 C13 C12 1.5(13) . . . . ?
C1 C8 C13 C12 176.2(8) . . . . ?
C11 C12 C13 C8 -2.4(15) . . . . ?
S1 C22 C23 C25 107.3(10) . . . . ?
S1 C22 C23 C24 -74.5(11) . . . . ?
C25 C23 C24 C24 1.2(17) . . . 2_657 ?
C22 C23 C24 C24 -176.9(11) . . . 2_657 ?
C24 C23 C25 C25 0(2) . . . 2_657 ?
C22 C23 C25 C25 178.3(13) . . . 2_657 ?
C2 C1 P1 S1 178.3(5) . . . . ?
C8 C1 P1 S1 -53.5(6) . . . . ?
C2 C1 P1 P2 66.4(6) . . . . ?
C8 C1 P1 P2 -165.4(5) . . . . ?
C19 C18 P2 C14 -40.8(8) . . . . ?
C20 C18 P2 C14 81.2(8) . . . . ?
C21 C18 P2 C14 -164.0(7) . . . . ?
C19 C18 P2 P1 70.4(7) . . . . ?
C20 C18 P2 P1 -167.6(6) . . . . ?
C21 C18 P2 P1 -52.8(7) . . . . ?
C19 C18 P2 Ag1 -165.7(6) . . . . ?
C20 C18 P2 Ag1 -43.8(7) . . . . ?
C21 C18 P2 Ag1 71.1(7) . . . . ?
C15 C14 P2 C18 -171.9(7) . . . . ?
C16 C14 P2 C18 68.3(8) . . . . ?
C17 C14 P2 C18 -54.3(8) . . . . ?
C15 C14 P2 P1 68.0(7) . . . . ?
C16 C14 P2 P1 -51.8(6) . . . . ?
C17 C14 P2 P1 -174.4(6) . . . . ?
C15 C14 P2 Ag1 -48.8(7) . . . . ?
C16 C14 P2 Ag1 -168.6(6) . . . . ?
C17 C14 P2 Ag1 68.8(6) . . . . ?
C23 C22 S1 P1 -172.1(8) . . . . ?

####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2307101'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;

_audit_creation_date             2024-02-09T09:27:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C50 H66 P4 S2, C7 H8'
_chemical_formula_sum            'C57 H74 P4 S2'
_chemical_formula_weight         947.16

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6607(4)
_cell_length_b                   17.1058(7)
_cell_length_c                   17.4524(7)
_cell_angle_alpha                105.193(3)
_cell_angle_beta                 94.859(3)
_cell_angle_gamma                101.727(3)
_cell_volume                     2696.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    28602
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.72
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.007
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.998

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 221 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_number            31065
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         29.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_Friedel_coverage         0
_reflns_number_total             14459
_reflns_number_gt                9914
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+6.8848P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14459
_refine_ls_number_parameters     585
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.151
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.1120(3) 0.2312(2) 0.17094(18) 0.0237(6) Uani 1 1 d . . . . .
H1 H 0.075887 0.183951 0.193199 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2439(3) 0.2875(2) 0.22646(18) 0.0244(6) Uani 1 1 d . . . . .
C3 C 0.2903(4) 0.2694(2) 0.2960(2) 0.0313(7) Uani 1 1 d . . . . .
H3 H 0.2435 0.21923 0.305773 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4035(4) 0.3230(3) 0.3512(2) 0.0383(9) Uani 1 1 d . . . . .
H4 H 0.434048 0.309304 0.398162 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4723(4) 0.3967(3) 0.3381(2) 0.0389(9) Uani 1 1 d . . . . .
H5 H 0.548072 0.434341 0.376756 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4299(4) 0.4154(2) 0.2681(2) 0.0354(8) Uani 1 1 d . . . . .
H6 H 0.478372 0.465107 0.258104 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3168(3) 0.3612(2) 0.2131(2) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.288215 0.374329 0.165393 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1359(3) 0.1952(2) 0.08505(18) 0.0234(6) Uani 1 1 d . . . . .
C9 C 0.1412(3) 0.2386(2) 0.0276(2) 0.0288(7) Uani 1 1 d . . . . .
H9 H 0.127648 0.293769 0.041405 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1659(4) 0.2025(2) -0.0496(2) 0.0342(8) Uani 1 1 d . . . . .
H10 H 0.170039 0.233197 -0.087808 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1847(4) 0.1219(3) -0.0710(2) 0.0375(8) Uani 1 1 d . . . . .
H11 H 0.201811 0.097103 -0.123651 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1781(4) 0.0776(3) -0.0145(2) 0.0407(9) Uani 1 1 d . . . . .
H12 H 0.19059 0.022174 -0.028806 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1535(4) 0.1135(2) 0.0622(2) 0.0332(7) Uani 1 1 d . . . . .
H13 H 0.148393 0.08221 0.099997 0.04 Uiso 1 1 calc R U . . .
C14 C -0.3045(3) 0.2965(2) 0.0801(2) 0.0294(7) Uani 1 1 d . . . . .
C15 C -0.3024(4) 0.3704(2) 0.1529(2) 0.0369(8) Uani 1 1 d . . . . .
H15A H -0.349238 0.409934 0.13562 0.055 Uiso 1 1 calc R U . . .
H15B H -0.203308 0.39823 0.176732 0.055 Uiso 1 1 calc R U . . .
H15C H -0.353477 0.350235 0.192723 0.055 Uiso 1 1 calc R U . . .
C16 C -0.2190(4) 0.3284(3) 0.0193(2) 0.0379(9) Uani 1 1 d . . . . .
H16A H -0.228314 0.282615 -0.029708 0.057 Uiso 1 1 calc R U . . .
H16B H -0.118087 0.349697 0.042641 0.057 Uiso 1 1 calc R U . . .
H16C H -0.256416 0.37325 0.006234 0.057 Uiso 1 1 calc R U . . .
C17 C -0.4590(4) 0.2569(3) 0.0387(2) 0.0395(9) Uani 1 1 d . . . . .
H17A H -0.516913 0.238592 0.077058 0.059 Uiso 1 1 calc R U . . .
H17B H -0.46032 0.208818 -0.006858 0.059 Uiso 1 1 calc R U . . .
H17C H -0.498314 0.297977 0.019576 0.059 Uiso 1 1 calc R U . . .
C18 C -0.3298(3) 0.1506(2) 0.15930(19) 0.0271(7) Uani 1 1 d . . . . .
C19 C -0.4393(4) 0.0805(2) 0.0959(2) 0.0370(8) Uani 1 1 d . . . . .
H19A H -0.490049 0.04118 0.121764 0.055 Uiso 1 1 calc R U . . .
H19B H -0.389493 0.051286 0.054983 0.055 Uiso 1 1 calc R U . . .
H19C H -0.507914 0.104589 0.070605 0.055 Uiso 1 1 calc R U . . .
C20 C -0.4087(3) 0.1977(2) 0.2217(2) 0.0316(7) Uani 1 1 d . . . . .
H20A H -0.478202 0.219994 0.194879 0.047 Uiso 1 1 calc R U . . .
H20B H -0.33977 0.243585 0.261091 0.047 Uiso 1 1 calc R U . . .
H20C H -0.458656 0.159497 0.24902 0.047 Uiso 1 1 calc R U . . .
C21 C -0.2294(4) 0.1099(2) 0.2009(2) 0.0329(7) Uani 1 1 d . . . . .
H21A H -0.167239 0.152267 0.246573 0.049 Uiso 1 1 calc R U . . .
H21B H -0.170717 0.085069 0.162653 0.049 Uiso 1 1 calc R U . . .
H21C H -0.28629 0.066403 0.219973 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0455(4) 0.4271(2) 0.3364(2) 0.0316(7) Uani 1 1 d . . . . .
H22A H 0.148899 0.431012 0.33504 0.038 Uiso 1 1 calc R U . . .
H22B H 0.013055 0.459323 0.301753 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0211(3) 0.4632(2) 0.42075(18) 0.0247(6) Uani 1 1 d . . . . .
C24 C 0.1363(3) 0.5068(2) 0.4803(2) 0.0278(7) Uani 1 1 d . . . . .
H24 H 0.230656 0.511895 0.467342 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1159(3) 0.5431(2) 0.5580(2) 0.0284(7) Uani 1 1 d . . . . .
H25 H 0.196478 0.57273 0.597513 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3897(3) 0.6982(2) 0.34684(19) 0.0259(6) Uani 1 1 d . . . . .
H26 H 0.408228 0.648939 0.363007 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2652(3) 0.6672(2) 0.27816(19) 0.0267(7) Uani 1 1 d . . . . .
C28 C 0.2075(3) 0.7211(2) 0.2452(2) 0.0309(7) Uani 1 1 d . . . . .
H28 H 0.242455 0.779632 0.267376 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0990(4) 0.6903(3) 0.1800(2) 0.0361(8) Uani 1 1 d . . . . .
H29 H 0.06157 0.727815 0.15726 0.043 Uiso 1 1 calc R U . . .
C30 C 0.0450(4) 0.6048(3) 0.1478(2) 0.0381(9) Uani 1 1 d . . . . .
H30 H -0.029396 0.583818 0.10326 0.046 Uiso 1 1 calc R U . . .
C31 C 0.1004(4) 0.5507(3) 0.1811(2) 0.0371(8) Uani 1 1 d . . . . .
H31 H 0.063117 0.492249 0.160207 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2106(4) 0.5821(2) 0.2451(2) 0.0318(7) Uani 1 1 d . . . . .
H32 H 0.249715 0.544511 0.266888 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3617(3) 0.7598(2) 0.42019(19) 0.0262(6) Uani 1 1 d . . . . .
C34 C 0.3141(4) 0.7305(2) 0.4831(2) 0.0323(7) Uani 1 1 d . . . . .
H34 H 0.301258 0.672876 0.478799 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2851(4) 0.7831(3) 0.5516(2) 0.0390(9) Uani 1 1 d . . . . .
H35 H 0.252664 0.761678 0.593565 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3036(4) 0.8672(3) 0.5585(2) 0.0363(8) Uani 1 1 d . . . . .
H36 H 0.283327 0.903813 0.605203 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3517(4) 0.8976(2) 0.4971(2) 0.0336(8) Uani 1 1 d . . . . .
H37 H 0.365431 0.955416 0.502013 0.04 Uiso 1 1 calc R U . . .
C38 C 0.3800(3) 0.8444(2) 0.4284(2) 0.0288(7) Uani 1 1 d . . . . .
H38 H 0.412394 0.866069 0.386555 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7998(3) 0.6942(2) 0.4211(2) 0.0282(7) Uani 1 1 d . . . . .
C40 C 0.6716(4) 0.6254(2) 0.4221(2) 0.0341(8) Uani 1 1 d . . . . .
H40A H 0.620978 0.59895 0.367335 0.051 Uiso 1 1 calc R U . . .
H40B H 0.606805 0.649546 0.456358 0.051 Uiso 1 1 calc R U . . .
H40C H 0.704949 0.58358 0.443062 0.051 Uiso 1 1 calc R U . . .
C41 C 0.8874(4) 0.7255(3) 0.5058(2) 0.0385(8) Uani 1 1 d . . . . .
H41A H 0.825788 0.743658 0.545373 0.058 Uiso 1 1 calc R U . . .
H41B H 0.966605 0.772542 0.508165 0.058 Uiso 1 1 calc R U . . .
H41C H 0.925485 0.68041 0.517588 0.058 Uiso 1 1 calc R U . . .
C42 C 0.8923(4) 0.6574(2) 0.3603(2) 0.0364(8) Uani 1 1 d . . . . .
H42A H 0.918631 0.609423 0.373179 0.055 Uiso 1 1 calc R U . . .
H42B H 0.97902 0.699821 0.362856 0.055 Uiso 1 1 calc R U . . .
H42C H 0.8382 0.639498 0.306145 0.055 Uiso 1 1 calc R U . . .
C43 C 0.8543(3) 0.8556(2) 0.3649(2) 0.0284(7) Uani 1 1 d . . . . .
C44 C 1.0003(4) 0.8826(3) 0.4195(3) 0.0412(9) Uani 1 1 d . . . . .
H44A H 1.063715 0.926251 0.403693 0.062 Uiso 1 1 calc R U . . .
H44B H 1.043121 0.834479 0.413887 0.062 Uiso 1 1 calc R U . . .
H44C H 0.986542 0.904001 0.475437 0.062 Uiso 1 1 calc R U . . .
C45 C 0.7952(4) 0.9329(2) 0.3716(2) 0.0382(8) Uani 1 1 d . . . . .
H45A H 0.861582 0.97395 0.354166 0.057 Uiso 1 1 calc R U . . .
H45B H 0.783658 0.956926 0.427542 0.057 Uiso 1 1 calc R U . . .
H45C H 0.702243 0.917416 0.337535 0.057 Uiso 1 1 calc R U . . .
C46 C 0.8773(4) 0.8196(2) 0.2781(2) 0.0339(8) Uani 1 1 d . . . . .
H46A H 0.787587 0.808554 0.242048 0.051 Uiso 1 1 calc R U . . .
H46B H 0.908076 0.767539 0.27291 0.051 Uiso 1 1 calc R U . . .
H46C H 0.950859 0.859706 0.26372 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4981(4) 0.6465(2) 0.12959(19) 0.0317(7) Uani 1 1 d . . . . .
H47A H 0.398805 0.651991 0.133907 0.038 Uiso 1 1 calc R U . . .
H47B H 0.552673 0.697251 0.119066 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4988(4) 0.5706(2) 0.06210(18) 0.0284(7) Uani 1 1 d . . . . .
C49 C 0.3838(4) 0.5020(2) 0.0404(2) 0.0327(7) Uani 1 1 d . . . . .
H49 H 0.303736 0.502937 0.068427 0.039 Uiso 1 1 calc R U . . .
C50 C 0.3837(4) 0.4322(2) -0.0214(2) 0.0317(7) Uani 1 1 d . . . . .
H50 H 0.303226 0.386097 -0.036106 0.038 Uiso 1 1 calc R U . . .
P1 P -0.02440(8) 0.29666(5) 0.17644(5) 0.02141(16) Uani 1 1 d . . . . .
P2 P -0.21812(8) 0.21218(5) 0.10070(5) 0.02355(17) Uani 1 1 d . . . . .
P3 P 0.55117(8) 0.74321(5) 0.30469(5) 0.02374(17) Uani 1 1 d . . . . .
P4 P 0.72426(8) 0.78408(5) 0.40641(5) 0.02416(17) Uani 1 1 d . . . . .
S1 S -0.05279(8) 0.31775(5) 0.29831(4) 0.02407(16) Uani 1 1 d . . . . .
S2 S 0.57994(9) 0.63436(5) 0.22281(5) 0.02640(17) Uani 1 1 d . . . . .
C51 C 0.6778(4) 1.0485(2) 0.7763(3) 0.0552(17) Uani 0.798(7) 1 d G . P A 1
C52 C 0.8119(4) 1.0421(2) 0.8062(2) 0.0539(17) Uani 0.798(7) 1 d G . P A 1
H52 H 0.854318 1.073206 0.859439 0.065 Uiso 0.798(7) 1 calc R U P A 1
C53 C 0.8838(3) 0.9903(3) 0.7581(3) 0.0575(17) Uani 0.798(7) 1 d G . P A 1
H53 H 0.975432 0.985974 0.778508 0.069 Uiso 0.798(7) 1 calc R U P A 1
C54 C 0.8217(4) 0.9448(2) 0.6802(2) 0.0608(18) Uani 0.798(7) 1 d G . P A 1
H54 H 0.870908 0.909403 0.647328 0.073 Uiso 0.798(7) 1 calc R U P A 1
C55 C 0.6877(5) 0.9512(3) 0.6503(2) 0.0572(19) Uani 0.798(7) 1 d G . P A 1
H55 H 0.645269 0.920064 0.597079 0.069 Uiso 0.798(7) 1 calc R U P A 1
C56 C 0.6158(3) 1.0030(3) 0.6984(3) 0.0572(18) Uani 0.798(7) 1 d G . P A 1
H56 H 0.524152 1.007295 0.678009 0.069 Uiso 0.798(7) 1 calc R U P A 1
C57 C 0.6021(8) 1.1056(5) 0.8305(6) 0.079(3) Uani 0.798(7) 1 d . . P A 1
H57A H 0.596834 1.091194 0.879906 0.119 Uiso 0.798(7) 1 d R U P A 1
H57B H 0.507385 1.09968 0.804514 0.119 Uiso 0.798(7) 1 d R U P A 1
H57C H 0.655087 1.162205 0.841407 0.119 Uiso 0.798(7) 1 d R U P A 1
C51A C 0.7125(17) 0.9857(10) 0.7090(7) 0.046(5) Uiso 0.202(7) 1 d G . P A 2
C52A C 0.5969(17) 1.0227(13) 0.7154(9) 0.062(9) Uiso 0.202(7) 1 d G . P A 2
H52A H 0.524871 1.009978 0.670466 0.075 Uiso 0.202(7) 1 calc R U P A 2
C53A C 0.5868(17) 1.0785(13) 0.7875(11) 0.069(10) Uiso 0.202(7) 1 d G . P A 2
H53A H 0.507845 1.103815 0.791852 0.083 Uiso 0.202(7) 1 calc R U P A 2
C54A C 0.6922(18) 1.0972(10) 0.8532(8) 0.049(6) Uiso 0.202(7) 1 d G . P A 2
H54A H 0.685325 1.135255 0.902458 0.059 Uiso 0.202(7) 1 calc R U P A 2
C55A C 0.8078(15) 1.0601(11) 0.8468(8) 0.048(6) Uiso 0.202(7) 1 d G . P A 2
H55A H 0.879833 1.072857 0.891679 0.057 Uiso 0.202(7) 1 calc R U P A 2
C56A C 0.8179(14) 1.0044(10) 0.7747(9) 0.039(5) Uiso 0.202(7) 1 d G . P A 2
H56A H 0.896862 0.979019 0.770293 0.047 Uiso 0.202(7) 1 calc R U P A 2
C57A C 0.729(4) 0.927(2) 0.6316(19) 0.066(9) Uiso 0.202(7) 1 d . . P A 2
H57D H 0.656064 0.876981 0.621485 0.098 Uiso 0.202(7) 1 d R U P A 2
H57E H 0.821314 0.914612 0.634948 0.098 Uiso 0.202(7) 1 d R U P A 2
H57F H 0.717551 0.952012 0.588775 0.098 Uiso 0.202(7) 1 d R U P A 2



#----------------------------------------------------------------------------#
#                   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 1.514(4) . ?
C1 C8 1.521(4) . ?
C1 P1 1.888(3) . ?
C1 H1 1 . ?
C2 C3 1.389(5) . ?
C2 C7 1.401(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.95 . ?
C4 C5 1.385(6) . ?
C4 H4 0.95 . ?
C5 C6 1.391(6) . ?
C5 H5 0.95 . ?
C6 C7 1.385(5) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.393(5) . ?
C8 C13 1.400(5) . ?
C9 C10 1.390(5) . ?
C9 H9 0.95 . ?
C10 C11 1.384(5) . ?
C10 H10 0.95 . ?
C11 C12 1.390(6) . ?
C11 H11 0.95 . ?
C12 C13 1.382(5) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.534(5) . ?
C14 C17 1.536(5) . ?
C14 C16 1.542(5) . ?
C14 P2 1.901(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C20 1.531(5) . ?
C18 C19 1.539(5) . ?
C18 C21 1.541(5) . ?
C18 P2 1.900(3) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.498(4) . ?
C22 S1 1.834(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.391(4) . ?
C23 C25 1.395(4) 2_566 ?
C24 C25 1.385(4) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C33 1.513(4) . ?
C26 C27 1.526(4) . ?
C26 P3 1.889(3) . ?
C26 H26 1 . ?
C27 C28 1.387(5) . ?
C27 C32 1.388(5) . ?
C28 C29 1.389(5) . ?
C28 H28 0.95 . ?
C29 C30 1.392(6) . ?
C29 H29 0.95 . ?
C30 C31 1.384(6) . ?
C30 H30 0.95 . ?
C31 C32 1.386(5) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C38 1.389(5) . ?
C33 C34 1.396(5) . ?
C34 C35 1.382(5) . ?
C34 H34 0.95 . ?
C35 C36 1.385(6) . ?
C35 H35 0.95 . ?
C36 C37 1.384(5) . ?
C36 H36 0.95 . ?
C37 C38 1.388(5) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 C40 1.530(5) . ?
C39 C42 1.536(5) . ?
C39 C41 1.541(5) . ?
C39 P4 1.896(3) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 C45 1.524(5) . ?
C43 C46 1.532(5) . ?
C43 C44 1.545(5) . ?
C43 P4 1.896(3) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.509(5) . ?
C47 S2 1.828(3) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.385(5) . ?
C48 C50 1.392(5) 2_665 ?
C49 C50 1.383(5) . ?
C49 H49 0.95 . ?
C50 H50 0.95 . ?
P1 S1 2.1132(11) . ?
P1 P2 2.1951(11) . ?
P3 S2 2.1141(11) . ?
P3 P4 2.1926(11) . ?
C51 C52 1.39 . ?
C51 C56 1.39 . ?
C51 C57 1.518(9) . ?
C52 C53 1.39 . ?
C52 H52 0.95 . ?
C53 C54 1.39 . ?
C53 H53 0.95 . ?
C54 C55 1.39 . ?
C54 H54 0.95 . ?
C55 C56 1.39 . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C57 H57A 0.96 . ?
C57 H57B 0.96 . ?
C57 H57C 0.96 . ?
C51A C52A 1.39 . ?
C51A C56A 1.39 . ?
C51A C57A 1.50(3) . ?
C52A C53A 1.39 . ?
C52A H52A 0.95 . ?
C53A C54A 1.39 . ?
C53A H53A 0.95 . ?
C54A C55A 1.39 . ?
C54A H54A 0.95 . ?
C55A C56A 1.39 . ?
C55A H55A 0.95 . ?
C56A H56A 0.95 . ?
C57A H57D 0.96 . ?
C57A H57E 0.96 . ?
C57A H57F 0.96 . ?

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 C8 114.7(3) . . ?
C2 C1 P1 105.2(2) . . ?
C8 C1 P1 111.9(2) . . ?
C2 C1 H1 108.3 . . ?
C8 C1 H1 108.3 . . ?
P1 C1 H1 108.3 . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 122.1(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C13 117.9(3) . . ?
C9 C8 C1 124.0(3) . . ?
C13 C8 C1 118.0(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C17 109.6(3) . . ?
C15 C14 C16 109.1(3) . . ?
C17 C14 C16 107.8(3) . . ?
C15 C14 P2 116.2(2) . . ?
C17 C14 P2 109.3(3) . . ?
C16 C14 P2 104.5(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 109.2(3) . . ?
C20 C18 C21 109.1(3) . . ?
C19 C18 C21 107.8(3) . . ?
C20 C18 P2 117.7(2) . . ?
C19 C18 P2 105.6(2) . . ?
C21 C18 P2 106.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 S1 110.1(2) . . ?
C23 C22 H22A 109.6 . . ?
S1 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
S1 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C25 117.8(3) . 2_566 ?
C24 C23 C22 120.2(3) . . ?
C25 C23 C22 121.9(3) 2_566 . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C23 121.0(3) . 2_566 ?
C24 C25 H25 119.5 . . ?
C23 C25 H25 119.5 2_566 . ?
C33 C26 C27 113.6(3) . . ?
C33 C26 P3 112.4(2) . . ?
C27 C26 P3 106.6(2) . . ?
C33 C26 H26 108 . . ?
C27 C26 H26 108 . . ?
P3 C26 H26 108 . . ?
C28 C27 C32 118.4(3) . . ?
C28 C27 C26 122.3(3) . . ?
C32 C27 C26 119.2(3) . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 121.5(3) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C38 C33 C34 117.8(3) . . ?
C38 C33 C26 123.5(3) . . ?
C34 C33 C26 118.7(3) . . ?
C35 C34 C33 121.8(4) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C40 C39 C42 109.0(3) . . ?
C40 C39 C41 107.6(3) . . ?
C42 C39 C41 109.3(3) . . ?
C40 C39 P4 106.2(2) . . ?
C42 C39 P4 118.3(2) . . ?
C41 C39 P4 106.0(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 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 . . ?
C45 C43 C46 109.6(3) . . ?
C45 C43 C44 107.9(3) . . ?
C46 C43 C44 108.7(3) . . ?
C45 C43 P4 105.7(2) . . ?
C46 C43 P4 115.9(2) . . ?
C44 C43 P4 108.8(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 S2 108.3(2) . . ?
C48 C47 H47A 110 . . ?
S2 C47 H47A 110 . . ?
C48 C47 H47B 110 . . ?
S2 C47 H47B 110 . . ?
H47A C47 H47B 108.4 . . ?
C49 C48 C50 118.8(3) . 2_665 ?
C49 C48 C47 120.7(3) . . ?
C50 C48 C47 120.4(3) 2_665 . ?
C50 C49 C48 121.1(3) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C48 120.1(3) . 2_665 ?
C49 C50 H50 120 . . ?
C48 C50 H50 120 2_665 . ?
C1 P1 S1 100.62(10) . . ?
C1 P1 P2 104.72(10) . . ?
S1 P1 P2 109.21(4) . . ?
C18 P2 C14 111.00(14) . . ?
C18 P2 P1 111.61(10) . . ?
C14 P2 P1 96.44(11) . . ?
C26 P3 S2 100.60(11) . . ?
C26 P3 P4 104.02(10) . . ?
S2 P3 P4 108.77(5) . . ?
C39 P4 C43 111.16(15) . . ?
C39 P4 P3 111.78(11) . . ?
C43 P4 P3 97.62(11) . . ?
C22 S1 P1 98.93(11) . . ?
C47 S2 P3 99.46(12) . . ?
C52 C51 C56 120 . . ?
C52 C51 C57 118.7(5) . . ?
C56 C51 C57 121.3(5) . . ?
C51 C52 C53 120 . . ?
C51 C52 H52 120 . . ?
C53 C52 H52 120 . . ?
C54 C53 C52 120 . . ?
C54 C53 H53 120 . . ?
C52 C53 H53 120 . . ?
C55 C54 C53 120 . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
C54 C55 C56 120 . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C55 C56 C51 120 . . ?
C55 C56 H56 120 . . ?
C51 C56 H56 120 . . ?
C51 C57 H57A 109.4 . . ?
C51 C57 H57B 109.9 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.1 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52A C51A C56A 120 . . ?
C52A C51A C57A 121.5(16) . . ?
C56A C51A C57A 118.5(16) . . ?
C53A C52A C51A 120 . . ?
C53A C52A H52A 120 . . ?
C51A C52A H52A 120 . . ?
C52A C53A C54A 120 . . ?
C52A C53A H53A 120 . . ?
C54A C53A H53A 120 . . ?
C55A C54A C53A 120 . . ?
C55A C54A H54A 120 . . ?
C53A C54A H54A 120 . . ?
C56A C55A C54A 120 . . ?
C56A C55A H55A 120 . . ?
C54A C55A H55A 120 . . ?
C55A C56A C51A 120 . . ?
C55A C56A H56A 120 . . ?
C51A C56A H56A 120 . . ?
C51A C57A H57D 107.9 . . ?
C51A C57A H57E 110.8 . . ?
H57D C57A H57E 109.5 . . ?
C51A C57A H57F 109.7 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 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
C8 C1 C2 C3 -123.0(3) . . . . ?
P1 C1 C2 C3 113.6(3) . . . . ?
C8 C1 C2 C7 61.3(4) . . . . ?
P1 C1 C2 C7 -62.1(3) . . . . ?
C7 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C4 -174.8(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C3 C2 C7 C6 -1.3(5) . . . . ?
C1 C2 C7 C6 174.5(3) . . . . ?
C2 C1 C8 C9 -80.3(4) . . . . ?
P1 C1 C8 C9 39.4(4) . . . . ?
C2 C1 C8 C13 99.7(3) . . . . ?
P1 C1 C8 C13 -140.6(3) . . . . ?
C13 C8 C9 C10 -1.2(5) . . . . ?
C1 C8 C9 C10 178.8(3) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C8 -0.6(6) . . . . ?
C9 C8 C13 C12 1.2(5) . . . . ?
C1 C8 C13 C12 -178.8(3) . . . . ?
S1 C22 C23 C24 130.7(3) . . . . ?
S1 C22 C23 C25 -51.4(4) . . . 2_566 ?
C25 C23 C24 C25 -0.1(6) 2_566 . . . ?
C22 C23 C24 C25 177.8(3) . . . . ?
C23 C24 C25 C23 0.1(6) . . . 2_566 ?
C33 C26 C27 C28 56.3(4) . . . . ?
P3 C26 C27 C28 -68.0(3) . . . . ?
C33 C26 C27 C32 -126.3(3) . . . . ?
P3 C26 C27 C32 109.4(3) . . . . ?
C32 C27 C28 C29 -0.8(5) . . . . ?
C26 C27 C28 C29 176.6(3) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C32 -1.1(5) . . . . ?
C30 C31 C32 C27 1.5(5) . . . . ?
C28 C27 C32 C31 -0.5(5) . . . . ?
C26 C27 C32 C31 -178.0(3) . . . . ?
C27 C26 C33 C38 -83.0(4) . . . . ?
P3 C26 C33 C38 38.1(4) . . . . ?
C27 C26 C33 C34 96.7(4) . . . . ?
P3 C26 C33 C34 -142.2(3) . . . . ?
C38 C33 C34 C35 0.3(5) . . . . ?
C26 C33 C34 C35 -179.4(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C35 C36 C37 C38 0.7(5) . . . . ?
C36 C37 C38 C33 -0.4(5) . . . . ?
C34 C33 C38 C37 -0.1(5) . . . . ?
C26 C33 C38 C37 179.7(3) . . . . ?
S2 C47 C48 C49 91.2(3) . . . . ?
S2 C47 C48 C50 -87.7(3) . . . 2_665 ?
C50 C48 C49 C50 -1.1(6) 2_665 . . . ?
C47 C48 C49 C50 -180.0(3) . . . . ?
C48 C49 C50 C48 1.1(6) . . . 2_665 ?
C2 C1 P1 S1 -63.8(2) . . . . ?
C8 C1 P1 S1 171.1(2) . . . . ?
C2 C1 P1 P2 -177.10(18) . . . . ?
C8 C1 P1 P2 57.8(2) . . . . ?
C33 C26 P3 S2 168.3(2) . . . . ?
C27 C26 P3 S2 -66.6(2) . . . . ?
C33 C26 P3 P4 55.7(2) . . . . ?
C27 C26 P3 P4 -179.15(19) . . . . ?
C40 C39 P4 C43 -158.3(2) . . . . ?
C42 C39 P4 C43 -35.5(3) . . . . ?
C41 C39 P4 C43 87.5(3) . . . . ?
C40 C39 P4 P3 -50.4(2) . . . . ?
C42 C39 P4 P3 72.4(3) . . . . ?
C41 C39 P4 P3 -164.6(2) . . . . ?
C45 C43 P4 C39 -169.0(2) . . . . ?
C46 C43 P4 C39 69.4(3) . . . . ?
C44 C43 P4 C39 -53.4(3) . . . . ?
C45 C43 P4 P3 74.0(2) . . . . ?
C46 C43 P4 P3 -47.6(3) . . . . ?
C44 C43 P4 P3 -170.4(2) . . . . ?
C23 C22 S1 P1 170.2(2) . . . . ?
C48 C47 S2 P3 -176.4(2) . . . . ?
C56 C51 C52 C53 0 . . . . ?
C57 C51 C52 C53 180.0(4) . . . . ?
C51 C52 C53 C54 0 . . . . ?
C52 C53 C54 C55 0 . . . . ?
C53 C54 C55 C56 0 . . . . ?
C54 C55 C56 C51 0 . . . . ?
C52 C51 C56 C55 0 . . . . ?
C57 C51 C56 C55 -180.0(4) . . . . ?
C56A C51A C52A C53A 0 . . . . ?
C57A C51A C52A C53A -178(2) . . . . ?
C51A C52A C53A C54A 0 . . . . ?
C52A C53A C54A C55A 0 . . . . ?
C53A C54A C55A C56A 0 . . . . ?
C54A C55A C56A C51A 0 . . . . ?
C52A C51A C56A C55A 0 . . . . ?
C57A C51A C56A C55A 178(2) . . . . ?



# END of CIF
