# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2194197'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_date             2021-04-26T09:58:32-00:00
_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 H64 Ag2 Cl2 O4 P4'
_chemical_formula_sum            'C46 H64 Ag2 Cl2 O4 P4'
_chemical_formula_weight         1091.49

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8278(7)
_cell_length_b                   15.4563(5)
_cell_length_c                   20.4611(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.735(3)
_cell_angle_gamma                90
_cell_volume                     4862.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8381
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.25
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240

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

_exptl_absorpt_coefficient_mu    1.087
_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  0.8192
_exptl_absorpt_correction_T_max  0.8914
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 4 0 0.0970
-1 3 6 0.0830
3 -4 2 0.0870
0 -2 -5 0.0560
3 1 -4 0.0930
-2 -1 2 0.1020
3 4 2 0.0920


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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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 Mo, 0.05 x 0.05 mm2 microfocus'
_di_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      
; 154 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_unetI/netI     0.1738
_diffrn_reflns_number            29797
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             11683
_reflns_number_gt                5924
_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 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_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)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11683
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.158
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.156

#----------------------------------------------------------------------------#
#                   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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.006 '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 0.8775(3) 0.6604(4) 0.4595(3) 0.0150(13) Uani 1 1 d . . . . .
C2 C 0.8757(3) 0.5704(4) 0.4347(3) 0.0149(13) Uani 1 1 d . . . . .
C3 C 0.8037(4) 0.5164(4) 0.4325(3) 0.0172(13) Uani 1 1 d . . . . .
H3 H 0.754002 0.539207 0.444877 0.021 Uiso 1 1 calc R U . . .
C4 C 0.8036(3) 0.4296(4) 0.4125(3) 0.0158(13) Uani 1 1 d . . . . .
H4 H 0.754188 0.394066 0.410973 0.019 Uiso 1 1 calc R U . . .
C5 C 0.8761(4) 0.3967(4) 0.3951(3) 0.0173(7) Uani 1 1 d . . . . .
C6 C 0.9480(4) 0.4496(4) 0.3968(3) 0.0207(14) Uani 1 1 d . . . . .
H6 H 0.997861 0.427 0.384539 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9465(4) 0.5346(4) 0.4163(3) 0.0202(13) Uani 1 1 d . . . . .
H7 H 0.995961 0.569835 0.417195 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8191(4) 0.2525(4) 0.3850(3) 0.0252(15) Uani 1 1 d . . . . .
H8A H 0.810415 0.259068 0.430574 0.038 Uiso 1 1 calc R U . . .
H8B H 0.838276 0.193344 0.378997 0.038 Uiso 1 1 calc R U . . .
H8C H 0.764284 0.263998 0.352089 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9315(4) 0.7216(4) 0.4300(3) 0.0154(13) Uani 1 1 d . . . . .
C10 C 0.9121(4) 0.7370(4) 0.3612(3) 0.0231(15) Uani 1 1 d . . . . .
H10 H 0.863088 0.709408 0.333081 0.028 Uiso 1 1 calc R U . . .
C11 C 0.9627(4) 0.7919(4) 0.3325(3) 0.0186(13) Uani 1 1 d . . . . .
H11 H 0.947273 0.803312 0.28552 0.022 Uiso 1 1 calc R U . . .
C12 C 1.0363(4) 0.8300(4) 0.3733(3) 0.0173(7) Uani 1 1 d . . . . .
C13 C 1.0564(3) 0.8153(4) 0.4418(3) 0.0185(13) Uani 1 1 d . . . . .
H13 H 1.106077 0.842117 0.469762 0.022 Uiso 1 1 calc R U . . .
C14 C 1.0050(3) 0.7623(4) 0.4696(3) 0.0145(13) Uani 1 1 d . . . . .
H14 H 1.01961 0.752935 0.516883 0.017 Uiso 1 1 calc R U . . .
C15 C 1.0739(4) 0.8956(4) 0.2787(3) 0.0301(16) Uani 1 1 d . . . . .
H15A H 1.069187 0.840381 0.254511 0.045 Uiso 1 1 calc R U . . .
H15B H 1.120075 0.930577 0.267454 0.045 Uiso 1 1 calc R U . . .
H15C H 1.018477 0.9267 0.265535 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8344(4) 0.8261(4) 0.6261(3) 0.0224(14) Uani 1 1 d . . . . .
C17 C 0.9292(4) 0.7978(5) 0.6550(3) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.944497 0.806589 0.703842 0.061 Uiso 1 1 calc R U . . .
H17B H 0.967993 0.832429 0.634505 0.061 Uiso 1 1 calc R U . . .
H17C H 0.935605 0.736481 0.645043 0.061 Uiso 1 1 calc R U . . .
C18 C 0.8234(5) 0.9190(4) 0.6476(3) 0.0407(19) Uani 1 1 d . . . . .
H18A H 0.762522 0.936618 0.631287 0.061 Uiso 1 1 calc R U . . .
H18B H 0.86068 0.9573 0.628511 0.061 Uiso 1 1 calc R U . . .
H18C H 0.839874 0.922961 0.696801 0.061 Uiso 1 1 calc R U . . .
C19 C 0.7754(5) 0.7673(5) 0.6546(3) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.790749 0.771042 0.70378 0.062 Uiso 1 1 calc R U . . .
H19B H 0.782395 0.707481 0.640825 0.062 Uiso 1 1 calc R U . . .
H19C H 0.714755 0.785256 0.637468 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7110(4) 0.8526(4) 0.4832(3) 0.0205(14) Uani 1 1 d . . . . .
C21 C 0.7116(5) 0.8324(4) 0.4097(3) 0.043(2) Uani 1 1 d . . . . .
H21A H 0.657211 0.852576 0.379964 0.064 Uiso 1 1 calc R U . . .
H21B H 0.717161 0.769773 0.404225 0.064 Uiso 1 1 calc R U . . .
H21C H 0.760871 0.86184 0.398052 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6981(4) 0.9503(4) 0.4889(4) 0.0339(17) Uani 1 1 d . . . . .
H22A H 0.64335 0.967619 0.458114 0.051 Uiso 1 1 calc R U . . .
H22B H 0.746552 0.98108 0.477152 0.051 Uiso 1 1 calc R U . . .
H22C H 0.696118 0.964772 0.535189 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6361(4) 0.8047(5) 0.5019(5) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.631336 0.822919 0.546801 0.085 Uiso 1 1 calc R U . . .
H23B H 0.646825 0.74228 0.501988 0.085 Uiso 1 1 calc R U . . .
H23C H 0.581755 0.818152 0.46902 0.085 Uiso 1 1 calc R U . . .
C24 C 0.3599(4) 0.7938(4) 0.3597(3) 0.0191(14) Uani 1 1 d . . . . .
C25 C 0.3728(3) 0.7809(4) 0.4328(3) 0.0165(13) Uani 1 1 d . . . . .
C26 C 0.4349(3) 0.7233(4) 0.4679(3) 0.0179(13) Uani 1 1 d . . . . .
H26 H 0.46956 0.691748 0.444094 0.022 Uiso 1 1 calc R U . . .
C27 C 0.4477(4) 0.7105(4) 0.5370(3) 0.0197(14) Uani 1 1 d . . . . .
H27 H 0.489872 0.670223 0.55976 0.024 Uiso 1 1 calc R U . . .
C28 C 0.3981(4) 0.7574(4) 0.5719(3) 0.0173(7) Uani 1 1 d . . . . .
C29 C 0.3376(4) 0.8180(4) 0.5377(3) 0.0196(13) Uani 1 1 d . . . . .
H29 H 0.304702 0.851481 0.561717 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3260(4) 0.8289(4) 0.4702(3) 0.0196(14) Uani 1 1 d . . . . .
H30 H 0.284898 0.870333 0.447847 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4640(4) 0.6882(4) 0.6742(3) 0.0309(17) Uani 1 1 d . . . . .
H31A H 0.448128 0.6303 0.655846 0.046 Uiso 1 1 calc R U . . .
H31B H 0.463855 0.688914 0.722116 0.046 Uiso 1 1 calc R U . . .
H31C H 0.522138 0.7031 0.668911 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3656(4) 0.8849(4) 0.3373(3) 0.0168(13) Uani 1 1 d . . . . .
C33 C 0.4223(4) 0.9436(4) 0.3783(3) 0.0202(14) Uani 1 1 d . . . . .
H33 H 0.454096 0.92558 0.421548 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4327(4) 1.0269(4) 0.3572(3) 0.0202(14) Uani 1 1 d . . . . .
H34 H 0.470873 1.065684 0.385984 0.024 Uiso 1 1 calc R U . . .
C35 C 0.3870(4) 1.0544(4) 0.2934(3) 0.0173(7) Uani 1 1 d . . . . .
C36 C 0.3297(4) 0.9980(4) 0.2529(3) 0.0246(15) Uani 1 1 d . . . . .
H36 H 0.296718 1.016659 0.210191 0.03 Uiso 1 1 calc R U . . .
C37 C 0.3201(4) 0.9139(4) 0.2745(3) 0.0195(13) Uani 1 1 d . . . . .
H37 H 0.281526 0.875449 0.245686 0.023 Uiso 1 1 calc R U . . .
C38 C 0.3624(4) 1.1643(4) 0.2097(3) 0.0303(17) Uani 1 1 d . . . . .
H38A H 0.377708 1.122865 0.178114 0.045 Uiso 1 1 calc R U . . .
H38B H 0.383749 1.221883 0.201627 0.045 Uiso 1 1 calc R U . . .
H38C H 0.299036 1.16611 0.203103 0.045 Uiso 1 1 calc R U . . .
C39 C 0.1952(3) 0.5968(4) 0.3360(3) 0.0193(13) Uani 1 1 d . . . . .
C40 C 0.1889(4) 0.6479(4) 0.3984(3) 0.0317(17) Uani 1 1 d . . . . .
H40A H 0.212563 0.706103 0.396085 0.048 Uiso 1 1 calc R U . . .
H40B H 0.222351 0.618315 0.438693 0.048 Uiso 1 1 calc R U . . .
H40C H 0.127897 0.652057 0.400606 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1390(4) 0.6412(5) 0.2738(3) 0.044(2) Uani 1 1 d . . . . .
H41A H 0.078855 0.644825 0.278376 0.066 Uiso 1 1 calc R U . . .
H41B H 0.14085 0.607585 0.233586 0.066 Uiso 1 1 calc R U . . .
H41C H 0.161352 0.699573 0.269779 0.066 Uiso 1 1 calc R U . . .
C42 C 0.1604(4) 0.5055(4) 0.3423(4) 0.046(2) Uani 1 1 d . . . . .
H42A H 0.100844 0.509087 0.348162 0.069 Uiso 1 1 calc R U . . .
H42B H 0.197454 0.476428 0.38135 0.069 Uiso 1 1 calc R U . . .
H42C H 0.160722 0.472436 0.301484 0.069 Uiso 1 1 calc R U . . .
C43 C 0.3387(3) 0.5218(4) 0.2693(3) 0.0171(13) Uani 1 1 d . . . . .
C44 C 0.2850(4) 0.5428(4) 0.1983(3) 0.0268(15) Uani 1 1 d . . . . .
H44A H 0.304356 0.506234 0.165482 0.04 Uiso 1 1 calc R U . . .
H44B H 0.292954 0.603793 0.188143 0.04 Uiso 1 1 calc R U . . .
H44C H 0.22335 0.531717 0.195787 0.04 Uiso 1 1 calc R U . . .
C45 C 0.3263(4) 0.4252(4) 0.2847(3) 0.0313(16) Uani 1 1 d . . . . .
H45A H 0.264044 0.412399 0.277071 0.047 Uiso 1 1 calc R U . . .
H45B H 0.355032 0.413023 0.331762 0.047 Uiso 1 1 calc R U . . .
H45C H 0.351871 0.388954 0.255148 0.047 Uiso 1 1 calc R U . . .
C46 C 0.4359(4) 0.5364(4) 0.2714(3) 0.0264(15) Uani 1 1 d . . . . .
H46A H 0.453592 0.497586 0.239228 0.04 Uiso 1 1 calc R U . . .
H46B H 0.470827 0.5243 0.316841 0.04 Uiso 1 1 calc R U . . .
H46C H 0.444843 0.596579 0.25958 0.04 Uiso 1 1 calc R U . . .
Cl1 Cl 0.93026(9) 1.03033(10) 0.41483(7) 0.0231(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42337(9) 0.46085(11) 0.54983(7) 0.0248(3) Uani 1 1 d . . . . .
P1 P 0.82277(10) 0.68062(10) 0.51901(8) 0.0178(3) Uani 1 1 d . . . . .
P2 P 0.82335(9) 0.82265(9) 0.53216(7) 0.0138(3) Uani 1 1 d . . . . .
P3 P 0.34211(11) 0.71864(10) 0.29735(8) 0.0204(4) Uani 1 1 d . . . . .
P4 P 0.31448(9) 0.59114(10) 0.33830(7) 0.0148(3) Uani 1 1 d . . . . .
Ag1 Ag 0.92837(3) 0.91652(3) 0.50170(2) 0.02007(12) Uani 1 1 d . . . . .
Ag2 Ag 0.39664(3) 0.53623(3) 0.44324(2) 0.02276(13) Uani 1 1 d . . . . .
O1 O 0.8846(2) 0.3131(2) 0.37509(19) 0.0194(9) Uani 1 1 d . . . . .
O2 O 1.0938(3) 0.8798(3) 0.3488(2) 0.0247(10) Uani 1 1 d . . . . .
O3 O 0.4025(3) 0.7497(3) 0.6391(2) 0.0251(10) Uani 1 1 d . . . . .
O4 O 0.4015(3) 1.1379(2) 0.2775(2) 0.0251(10) 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 1.478(7) . ?
C1 C9 1.494(8) . ?
C1 P1 1.683(6) . ?
C2 C7 1.380(8) . ?
C2 C3 1.405(7) . ?
C3 C4 1.402(7) . ?
C3 H3 0.95 . ?
C4 C5 1.377(8) . ?
C4 H4 0.95 . ?
C5 O1 1.372(6) . ?
C5 C6 1.396(8) . ?
C6 C7 1.374(8) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 O1 1.446(7) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.390(8) . ?
C9 C14 1.399(7) . ?
C10 C11 1.389(8) . ?
C10 H10 0.95 . ?
C11 C12 1.393(7) . ?
C11 H11 0.95 . ?
C12 O2 1.375(7) . ?
C12 C13 1.380(8) . ?
C13 C14 1.371(8) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 O2 1.414(7) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C19 1.515(8) . ?
C16 C18 1.524(8) . ?
C16 C17 1.541(8) . ?
C16 P2 1.890(6) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C23 1.521(9) . ?
C20 C22 1.533(8) . ?
C20 C21 1.539(9) . ?
C20 P2 1.880(6) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.475(8) . ?
C24 C32 1.491(8) . ?
C24 P3 1.698(6) . ?
C25 C26 1.394(7) . ?
C25 C30 1.397(8) . ?
C26 C27 1.392(8) . ?
C26 H26 0.95 . ?
C27 C28 1.386(8) . ?
C27 H27 0.95 . ?
C28 O3 1.365(7) . ?
C28 C29 1.402(7) . ?
C29 C30 1.359(8) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 O3 1.426(6) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C37 1.389(7) . ?
C32 C33 1.405(8) . ?
C33 C34 1.381(8) . ?
C33 H33 0.95 . ?
C34 C35 1.400(7) . ?
C34 H34 0.95 . ?
C35 O4 1.364(6) . ?
C35 C36 1.383(8) . ?
C36 C37 1.393(8) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 O4 1.438(7) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C40 1.525(8) . ?
C39 C41 1.530(8) . ?
C39 C42 1.532(8) . ?
C39 P4 1.879(6) . ?
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 C44 1.534(7) . ?
C43 C46 1.544(8) . ?
C43 C45 1.549(8) . ?
C43 P4 1.883(6) . ?
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 . ?
Cl1 Ag1 2.5059(15) . ?
Cl1 Ag1 2.6047(14) 3_776 ?
Cl2 Ag2 2.4197(15) . ?
Cl2 Ag2 2.8188(15) 3_666 ?
P1 P2 2.211(2) . ?
P2 Ag1 2.3976(16) . ?
P3 P4 2.225(2) . ?
P4 Ag2 2.3865(14) . ?

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 C9 115.0(5) . . ?
C2 C1 P1 116.9(4) . . ?
C9 C1 P1 128.0(4) . . ?
C7 C2 C3 117.3(5) . . ?
C7 C2 C1 121.4(5) . . ?
C3 C2 C1 121.3(5) . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
O1 C5 C4 124.9(5) . . ?
O1 C5 C6 115.0(5) . . ?
C4 C5 C6 120.1(5) . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 122.2(6) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 117.6(5) . . ?
C10 C9 C1 120.5(5) . . ?
C14 C9 C1 121.8(5) . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
O2 C12 C13 116.7(5) . . ?
O2 C12 C11 123.4(5) . . ?
C13 C12 C11 119.9(6) . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 121.5(5) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C18 109.4(6) . . ?
C19 C16 C17 108.5(5) . . ?
C18 C16 C17 108.9(5) . . ?
C19 C16 P2 117.2(4) . . ?
C18 C16 P2 109.3(4) . . ?
C17 C16 P2 103.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C22 109.5(6) . . ?
C23 C20 C21 109.5(6) . . ?
C22 C20 C21 107.8(5) . . ?
C23 C20 P2 116.2(4) . . ?
C22 C20 P2 109.2(4) . . ?
C21 C20 P2 104.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C32 115.8(5) . . ?
C25 C24 P3 128.9(5) . . ?
C32 C24 P3 115.2(4) . . ?
C26 C25 C30 117.2(6) . . ?
C26 C25 C24 121.3(5) . . ?
C30 C25 C24 121.4(5) . . ?
C27 C26 C25 121.9(6) . . ?
C27 C26 H26 119 . . ?
C25 C26 H26 119 . . ?
C28 C27 C26 119.1(5) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
O3 C28 C27 125.1(5) . . ?
O3 C28 C29 115.3(5) . . ?
C27 C28 C29 119.7(5) . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 122.0(6) . . ?
C29 C30 H30 119 . . ?
C25 C30 H30 119 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 117.5(5) . . ?
C37 C32 C24 122.2(5) . . ?
C33 C32 C24 120.2(5) . . ?
C34 C33 C32 121.5(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
O4 C35 C36 125.3(5) . . ?
O4 C35 C34 115.5(5) . . ?
C36 C35 C34 119.2(5) . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 121.5(5) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 108.8(5) . . ?
C40 C39 C42 108.1(6) . . ?
C41 C39 C42 109.5(5) . . ?
C40 C39 P4 105.5(4) . . ?
C41 C39 P4 115.1(4) . . ?
C42 C39 P4 109.5(4) . . ?
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 . . ?
C44 C43 C46 108.7(5) . . ?
C44 C43 C45 109.2(5) . . ?
C46 C43 C45 108.0(5) . . ?
C44 C43 P4 115.1(4) . . ?
C46 C43 P4 105.9(4) . . ?
C45 C43 P4 109.7(4) . . ?
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 . . ?
Ag1 Cl1 Ag1 84.80(4) . 3_776 ?
Ag2 Cl2 Ag2 89.77(5) . 3_666 ?
C1 P1 P2 106.5(2) . . ?
C20 P2 C16 112.4(3) . . ?
C20 P2 P1 101.73(19) . . ?
C16 P2 P1 98.53(19) . . ?
C20 P2 Ag1 109.8(2) . . ?
C16 P2 Ag1 110.21(19) . . ?
P1 P2 Ag1 123.52(8) . . ?
C24 P3 P4 109.6(2) . . ?
C39 P4 C43 112.9(3) . . ?
C39 P4 P3 103.62(19) . . ?
C43 P4 P3 97.37(19) . . ?
C39 P4 Ag2 111.63(19) . . ?
C43 P4 Ag2 107.93(18) . . ?
P3 P4 Ag2 122.68(7) . . ?
P2 Ag1 Cl1 137.30(5) . . ?
P2 Ag1 Cl1 124.13(5) . 3_776 ?
Cl1 Ag1 Cl1 95.20(4) . 3_776 ?
P4 Ag2 Cl2 157.44(6) . . ?
P4 Ag2 Cl2 111.58(5) . 3_666 ?
Cl2 Ag2 Cl2 90.23(5) . 3_666 ?
C5 O1 C8 116.4(5) . . ?
C12 O2 C15 117.3(4) . . ?
C28 O3 C31 115.6(5) . . ?
C35 O4 C38 116.1(4) . . ?

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
C9 C1 C2 C7 32.1(7) . . . . ?
P1 C1 C2 C7 -145.5(5) . . . . ?
C9 C1 C2 C3 -151.6(5) . . . . ?
P1 C1 C2 C3 30.9(7) . . . . ?
C7 C2 C3 C4 0.0(8) . . . . ?
C1 C2 C3 C4 -176.5(5) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 O1 179.6(5) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
O1 C5 C6 C7 -179.8(5) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C5 C6 C7 C2 0.1(9) . . . . ?
C3 C2 C7 C6 -0.3(9) . . . . ?
C1 C2 C7 C6 176.2(5) . . . . ?
C2 C1 C9 C10 60.6(7) . . . . ?
P1 C1 C9 C10 -122.1(6) . . . . ?
C2 C1 C9 C14 -116.5(6) . . . . ?
P1 C1 C9 C14 60.7(7) . . . . ?
C14 C9 C10 C11 -1.0(9) . . . . ?
C1 C9 C10 C11 -178.3(5) . . . . ?
C9 C10 C11 C12 2.3(9) . . . . ?
C10 C11 C12 O2 174.9(5) . . . . ?
C10 C11 C12 C13 -2.3(9) . . . . ?
O2 C12 C13 C14 -176.3(5) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C12 C13 C14 C9 0.1(9) . . . . ?
C10 C9 C14 C13 -0.2(9) . . . . ?
C1 C9 C14 C13 177.0(5) . . . . ?
C32 C24 C25 C26 -125.8(6) . . . . ?
P3 C24 C25 C26 52.4(8) . . . . ?
C32 C24 C25 C30 51.3(7) . . . . ?
P3 C24 C25 C30 -130.5(6) . . . . ?
C30 C25 C26 C27 2.8(8) . . . . ?
C24 C25 C26 C27 -180.0(5) . . . . ?
C25 C26 C27 C28 -0.9(9) . . . . ?
C26 C27 C28 O3 178.3(5) . . . . ?
C26 C27 C28 C29 -1.4(9) . . . . ?
O3 C28 C29 C30 -177.9(5) . . . . ?
C27 C28 C29 C30 1.8(9) . . . . ?
C28 C29 C30 C25 0.2(9) . . . . ?
C26 C25 C30 C29 -2.5(8) . . . . ?
C24 C25 C30 C29 -179.7(5) . . . . ?
C25 C24 C32 C37 -150.9(5) . . . . ?
P3 C24 C32 C37 30.7(7) . . . . ?
C25 C24 C32 C33 32.9(8) . . . . ?
P3 C24 C32 C33 -145.6(5) . . . . ?
C37 C32 C33 C34 -0.2(9) . . . . ?
C24 C32 C33 C34 176.2(6) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
C33 C34 C35 O4 179.7(6) . . . . ?
C33 C34 C35 C36 1.9(9) . . . . ?
O4 C35 C36 C37 -179.9(6) . . . . ?
C34 C35 C36 C37 -2.3(9) . . . . ?
C33 C32 C37 C36 -0.2(9) . . . . ?
C24 C32 C37 C36 -176.5(6) . . . . ?
C35 C36 C37 C32 1.5(9) . . . . ?
C2 C1 P1 P2 -171.7(3) . . . . ?
C9 C1 P1 P2 11.1(5) . . . . ?
C23 C20 P2 C16 -51.0(6) . . . . ?
C22 C20 P2 C16 73.5(5) . . . . ?
C21 C20 P2 C16 -171.5(4) . . . . ?
C23 C20 P2 P1 53.5(6) . . . . ?
C22 C20 P2 P1 177.9(4) . . . . ?
C21 C20 P2 P1 -67.1(4) . . . . ?
C23 C20 P2 Ag1 -174.1(5) . . . . ?
C22 C20 P2 Ag1 -49.7(5) . . . . ?
C21 C20 P2 Ag1 65.3(4) . . . . ?
C19 C16 P2 C20 59.7(6) . . . . ?
C18 C16 P2 C20 -65.4(5) . . . . ?
C17 C16 P2 C20 178.8(4) . . . . ?
C19 C16 P2 P1 -46.8(5) . . . . ?
C18 C16 P2 P1 -172.0(4) . . . . ?
C17 C16 P2 P1 72.3(4) . . . . ?
C19 C16 P2 Ag1 -177.4(5) . . . . ?
C18 C16 P2 Ag1 57.5(5) . . . . ?
C17 C16 P2 Ag1 -58.3(4) . . . . ?
C25 C24 P3 P4 10.9(6) . . . . ?
C32 C24 P3 P4 -170.9(4) . . . . ?
C40 C39 P4 C43 174.9(4) . . . . ?
C41 C39 P4 C43 -65.1(5) . . . . ?
C42 C39 P4 C43 58.8(5) . . . . ?
C40 C39 P4 P3 -80.9(4) . . . . ?
C41 C39 P4 P3 39.2(5) . . . . ?
C42 C39 P4 P3 163.0(4) . . . . ?
C40 C39 P4 Ag2 53.1(4) . . . . ?
C41 C39 P4 Ag2 173.1(4) . . . . ?
C42 C39 P4 Ag2 -63.1(5) . . . . ?
C44 C43 P4 C39 50.8(5) . . . . ?
C46 C43 P4 C39 170.9(4) . . . . ?
C45 C43 P4 C39 -72.7(4) . . . . ?
C44 C43 P4 P3 -57.4(4) . . . . ?
C46 C43 P4 P3 62.7(4) . . . . ?
C45 C43 P4 P3 179.0(4) . . . . ?
C44 C43 P4 Ag2 174.7(4) . . . . ?
C46 C43 P4 Ag2 -65.2(4) . . . . ?
C45 C43 P4 Ag2 51.2(4) . . . . ?
C4 C5 O1 C8 -11.7(8) . . . . ?
C6 C5 O1 C8 168.5(5) . . . . ?
C13 C12 O2 C15 -179.8(5) . . . . ?
C11 C12 O2 C15 3.0(8) . . . . ?
C27 C28 O3 C31 0.3(8) . . . . ?
C29 C28 O3 C31 -180.0(5) . . . . ?
C36 C35 O4 C38 -8.7(9) . . . . ?
C34 C35 O4 C38 173.7(5) . . . . ?



# 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_za241
_database_code_depnum_ccdc_archive 'CCDC 2194198'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_date             2022-01-18T11:46:34-00:00
_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         'C42  H56  Ag2  Cl2  P4'
_chemical_formula_sum            'C42 H56 Ag2 Cl2 P4'
_chemical_formula_weight         971.38

#----------------------------------------------------------------------------#
#                   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                   9.0194(6)
_cell_length_b                   9.2693(7)
_cell_length_c                   14.8213(12)
_cell_angle_alpha                75.449(6)
_cell_angle_beta                 75.801(6)
_cell_angle_gamma                66.277(5)
_cell_volume                     1083.38(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9521
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      29.43
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496

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

_exptl_absorpt_coefficient_mu    1.20
_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  0.8968
_exptl_absorpt_correction_T_max  0.9468
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -3 0.0320
0 -4 3 0.0440
-5 -1 1 0.0520
1 0 0 0.0470
-1 0 -2 0.0340
2 0 5 0.0280
1 3 5 0.0340
0 -1 -1 0.0540

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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 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      
; 228 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_number            9076
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             4682
_reflns_number_gt                3372
_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)+(0.1441P)²+11.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.032(5)
_refine_ls_number_reflns         4682
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.2796
_refine_ls_wR_factor_gt          0.2563
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.623
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.225

#----------------------------------------------------------------------------#
#                   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'

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
Ag1 Ag 0.45897(9) 0.38751(9) 0.59942(5) 0.0420(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3932(3) 0.4127(3) 0.43920(18) 0.0435(6) Uani 1 1 d . . . . .
P2 P 0.4978(3) 0.1705(3) 0.72977(17) 0.0364(6) Uani 1 1 d . . . . .
P1 P 0.3120(3) 0.1770(3) 0.85878(18) 0.0404(6) Uani 1 1 d . . . . .
C1 C 0.1380(11) 0.3353(11) 0.8325(7) 0.0363(19) Uani 1 1 d . . . . .
C2 C 0.1182(12) 0.4582(12) 0.7481(7) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.5170(14) -0.0127(12) 0.6888(7) 0.042(2) Uani 1 1 d . . . . .
C6 C -0.0149(13) 0.5893(13) 0.6085(8) 0.045(2) Uani 1 1 d . . . . .
H6 H -0.087891 0.596117 0.569666 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0094(12) 0.4715(12) 0.6894(7) 0.040(2) Uani 1 1 d . . . . .
H7 H -0.047822 0.39975 0.705199 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1978(13) 0.5657(12) 0.7241(8) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.270124 0.559846 0.763085 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0649(13) 0.6942(13) 0.5847(8) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.047572 0.773486 0.529462 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6796(13) 0.1425(11) 0.7840(7) 0.041(2) Uani 1 1 d . . . . .
C8 C -0.0084(12) 0.3548(12) 0.9059(7) 0.038(2) Uani 1 1 d . . . . .
C9 C -0.1276(13) 0.5046(12) 0.9148(7) 0.042(2) Uani 1 1 d . . . . .
H9 H -0.112005 0.596037 0.873784 0.05 Uiso 1 1 calc R U . . .
C4 C 0.1725(13) 0.6851(13) 0.6417(8) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.228162 0.758285 0.625384 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6290(14) -0.0258(13) 0.5942(8) 0.048(2) Uani 1 1 d . . . . .
H17A H 0.625039 -0.110749 0.567766 0.072 Uiso 1 1 calc R U . . .
H17B H 0.741706 -0.051087 0.602717 0.072 Uiso 1 1 calc R U . . .
H17C H 0.592726 0.07616 0.550958 0.072 Uiso 1 1 calc R U . . .
C19 C 0.8351(14) 0.1072(16) 0.7109(9) 0.054(3) Uani 1 1 d . . . . .
H19A H 0.819795 0.194163 0.656348 0.081 Uiso 1 1 calc R U . . .
H19B H 0.85874 0.006395 0.690408 0.081 Uiso 1 1 calc R U . . .
H19C H 0.927073 0.098128 0.738762 0.081 Uiso 1 1 calc R U . . .
C13 C -0.0390(13) 0.2221(12) 0.9693(7) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.03754 0.11671 0.964867 0.052 Uiso 1 1 calc R U . . .
C12 C -0.1793(14) 0.2451(13) 1.0374(8) 0.050(3) Uani 1 1 d . . . . .
H12 H -0.196162 0.155402 1.07991 0.06 Uiso 1 1 calc R U . . .
C20 C 0.6384(14) 0.3055(14) 0.8108(8) 0.049(2) Uani 1 1 d . . . . .
H20A H 0.711992 0.294442 0.853061 0.074 Uiso 1 1 calc R U . . .
H20B H 0.524449 0.343707 0.842921 0.074 Uiso 1 1 calc R U . . .
H20C H 0.652479 0.382347 0.753522 0.074 Uiso 1 1 calc R U . . .
C10 C -0.2683(14) 0.5251(15) 0.9816(8) 0.051(3) Uani 1 1 d . . . . .
H10 H -0.348354 0.629436 0.984641 0.061 Uiso 1 1 calc R U . . .
C11 C -0.2941(13) 0.3958(14) 1.0439(8) 0.049(2) Uani 1 1 d . . . . .
H11 H -0.389758 0.410804 1.090703 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5729(16) -0.1719(13) 0.7587(9) 0.053(3) Uani 1 1 d . . . . .
H16A H 0.57552 -0.259194 0.731548 0.08 Uiso 1 1 calc R U . . .
H16B H 0.495838 -0.163655 0.818309 0.08 Uiso 1 1 calc R U . . .
H16C H 0.682879 -0.193693 0.770432 0.08 Uiso 1 1 calc R U . . .
C21 C 0.7133(17) 0.0133(16) 0.8731(10) 0.064(3) Uani 1 1 d . . . . .
H21A H 0.765317 -0.09279 0.854792 0.095 Uiso 1 1 calc R U . . .
H21B H 0.609548 0.020678 0.915706 0.095 Uiso 1 1 calc R U . . .
H21C H 0.786541 0.029871 0.905245 0.095 Uiso 1 1 calc R U . . .
C15 C 0.3435(16) 0.0196(17) 0.6715(10) 0.059(3) Uani 1 1 d . . . . .
H15A H 0.291636 0.133131 0.645968 0.089 Uiso 1 1 calc R U . . .
H15B H 0.27716 -0.008391 0.731317 0.089 Uiso 1 1 calc R U . . .
H15C H 0.3517 -0.045429 0.62632 0.089 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P2 2.390(2) . ?
Ag1 Cl1 2.519(3) . ?
Ag1 Cl1 2.572(2) 2_666 ?
Ag1 Ag1 3.2658(15) 2_666 ?
P2 C14 1.875(10) . ?
P2 C18 1.898(11) . ?
P2 P1 2.207(4) . ?
P1 C1 1.712(10) . ?
C1 C2 1.457(14) . ?
C1 C8 1.471(13) . ?
C2 C3 1.382(14) . ?
C2 C7 1.414(14) . ?
C14 C17 1.513(16) . ?
C14 C15 1.544(16) . ?
C14 C16 1.547(15) . ?
C6 C5 1.361(16) . ?
C6 C7 1.399(15) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C3 C4 1.423(15) . ?
C3 H3 0.95 . ?
C5 C4 1.401(16) . ?
C5 H5 0.95 . ?
C18 C19 1.520(15) . ?
C18 C20 1.535(15) . ?
C18 C21 1.542(16) . ?
C8 C9 1.387(14) . ?
C8 C13 1.427(14) . ?
C9 C10 1.383(15) . ?
C9 H9 0.95 . ?
C4 H4 0.95 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C13 C12 1.389(15) . ?
C13 H13 0.95 . ?
C12 C11 1.374(16) . ?
C12 H12 0.95 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C10 C11 1.381(16) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ag1 Cl1 130.66(9) . . ?
P2 Ag1 Cl1 123.71(9) . 2_666 ?
Cl1 Ag1 Cl1 100.20(7) . 2_666 ?
P2 Ag1 Ag1 159.99(7) . 2_666 ?
Cl1 Ag1 Ag1 50.81(6) . 2_666 ?
Cl1 Ag1 Ag1 49.39(6) 2_666 2_666 ?
Ag1 Cl1 Ag1 79.80(7) . 2_666 ?
C14 P2 C18 113.4(5) . . ?
C14 P2 P1 102.6(3) . . ?
C18 P2 P1 99.4(3) . . ?
C14 P2 Ag1 108.7(3) . . ?
C18 P2 Ag1 110.6(3) . . ?
P1 P2 Ag1 121.85(13) . . ?
C1 P1 P2 106.4(4) . . ?
C2 C1 C8 115.6(8) . . ?
C2 C1 P1 128.2(7) . . ?
C8 C1 P1 116.2(7) . . ?
C3 C2 C7 118.3(10) . . ?
C3 C2 C1 122.7(9) . . ?
C7 C2 C1 118.9(8) . . ?
C17 C14 C15 107.0(9) . . ?
C17 C14 C16 110.4(9) . . ?
C15 C14 C16 108.6(9) . . ?
C17 C14 P2 109.3(7) . . ?
C15 C14 P2 105.0(8) . . ?
C16 C14 P2 115.9(7) . . ?
C5 C6 C7 120.8(10) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.7(9) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C2 C3 C4 120.6(10) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C6 C5 C4 120.0(10) . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C19 C18 C20 108.8(9) . . ?
C19 C18 C21 108.3(10) . . ?
C20 C18 C21 108.3(9) . . ?
C19 C18 P2 110.2(7) . . ?
C20 C18 P2 104.3(7) . . ?
C21 C18 P2 116.6(7) . . ?
C9 C8 C13 116.4(9) . . ?
C9 C8 C1 121.1(9) . . ?
C13 C8 C1 122.5(9) . . ?
C10 C9 C8 122.0(10) . . ?
C10 C9 H9 119 . . ?
C8 C9 H9 119 . . ?
C5 C4 C3 119.6(10) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
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 . . ?
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 . . ?
C12 C13 C8 120.8(9) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C11 C12 C13 120.8(10) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
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 . . ?
C11 C10 C9 120.8(10) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.0(10) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
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 . . ?
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 . . ?
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 . . ?

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
P2 P1 C1 C2 -8.5(9) . . . . ?
P2 P1 C1 C8 174.7(6) . . . . ?
C8 C1 C2 C3 112.7(11) . . . . ?
P1 C1 C2 C3 -64.2(13) . . . . ?
C8 C1 C2 C7 -65.4(12) . . . . ?
P1 C1 C2 C7 117.8(10) . . . . ?
C18 P2 C14 C17 -79.4(8) . . . . ?
P1 P2 C14 C17 174.4(7) . . . . ?
Ag1 P2 C14 C17 44.1(8) . . . . ?
C18 P2 C14 C15 166.1(7) . . . . ?
P1 P2 C14 C15 59.8(7) . . . . ?
Ag1 P2 C14 C15 -70.4(8) . . . . ?
C18 P2 C14 C16 46.2(10) . . . . ?
P1 P2 C14 C16 -60.1(9) . . . . ?
Ag1 P2 C14 C16 169.7(7) . . . . ?
C5 C6 C7 C2 -0.4(16) . . . . ?
C3 C2 C7 C6 0.9(15) . . . . ?
C1 C2 C7 C6 179.1(10) . . . . ?
C7 C2 C3 C4 -0.9(15) . . . . ?
C1 C2 C3 C4 -179.0(10) . . . . ?
C7 C6 C5 C4 -0.1(17) . . . . ?
C14 P2 C18 C19 62.7(9) . . . . ?
P1 P2 C18 C19 170.9(7) . . . . ?
Ag1 P2 C18 C19 -59.8(8) . . . . ?
C14 P2 C18 C20 179.4(7) . . . . ?
P1 P2 C18 C20 -72.4(7) . . . . ?
Ag1 P2 C18 C20 56.9(7) . . . . ?
C14 P2 C18 C21 -61.3(10) . . . . ?
P1 P2 C18 C21 46.9(9) . . . . ?
Ag1 P2 C18 C21 176.3(8) . . . . ?
C2 C1 C8 C9 -26.8(13) . . . . ?
P1 C1 C8 C9 150.4(8) . . . . ?
C2 C1 C8 C13 150.9(10) . . . . ?
P1 C1 C8 C13 -31.9(13) . . . . ?
C13 C8 C9 C10 0.3(15) . . . . ?
C1 C8 C9 C10 178.1(10) . . . . ?
C6 C5 C4 C3 0.1(17) . . . . ?
C2 C3 C4 C5 0.4(16) . . . . ?
C9 C8 C13 C12 -1.7(16) . . . . ?
C1 C8 C13 C12 -179.5(10) . . . . ?
C8 C13 C12 C11 1.6(18) . . . . ?
C8 C9 C10 C11 1.4(18) . . . . ?
C13 C12 C11 C10 0.1(18) . . . . ?
C9 C10 C11 C12 -1.6(18) . . . . ?


# start Validation Reply Form
_vrf_PLAT971_za241               
;
PROBLEM: Check Calcd Resid. Dens.  1.15Ang From Ag1             2.82 eA-3  
RESPONSE: Those electron density maxima on Ag1 
are accompanied with deep holes and most likely are artifacts.
;
_vrf_PLAT972_za241               
;
PROBLEM: Check Calcd Resid. Dens.  0.74Ang From Ag1            -1.66 eA-3  
RESPONSE: Those electron density maxima on Ag1 
are accompanied with deep holes and most likely are artifacts.
;
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2194201'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_date             2022-05-30T13:25:15-00:00
_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         'C21 H28 Au Cl P2'
_chemical_formula_sum            'C21 H28 Au Cl P2'
_chemical_formula_weight         574.79

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9857(6)
_cell_length_b                   7.4820(3)
_cell_length_c                   16.8471(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.629(3)
_cell_angle_gamma                90
_cell_volume                     2130.72(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    21735
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      29.59
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120

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

_exptl_absorpt_coefficient_mu    7.182
_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  0.4566
_exptl_absorpt_correction_T_max  0.5900
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 2 8 0.0660
-3 0 4 0.0630
10 1 -3 0.0360
-3 -2 -6 0.0190
1 -3 6 0.0470
-3 5 -7 0.0780

#----------------------------------------------------------------------------#
#                   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      
; 136 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_number            11350
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         29.253
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_coverage         0
_reflns_number_total             5718
_reflns_number_gt                5114
_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)+(0.0336P)²+6.5572P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5718
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.067
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.432
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.154

#----------------------------------------------------------------------------#
#                   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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.80578(2) 0.40087(2) 0.43948(2) 0.01444(5) Uani 1 1 d . . . . .
C1 C 0.66747(19) 0.8231(5) 0.38037(19) 0.0129(6) Uani 1 1 d . . . . .
C2 C 0.5992(2) 0.9457(4) 0.3608(2) 0.0134(6) Uani 1 1 d . . . . .
C3 C 0.5989(2) 1.0736(5) 0.2997(2) 0.0192(7) Uani 1 1 d . . . . .
H3 H 0.643637 1.08334 0.270277 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5349(2) 1.1855(5) 0.2813(2) 0.0217(7) Uani 1 1 d . . . . .
H4 H 0.536273 1.272083 0.240261 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4682(2) 1.1708(5) 0.3234(2) 0.0203(7) Uani 1 1 d . . . . .
H5 H 0.424105 1.247438 0.311133 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4667(2) 1.0439(5) 0.3832(2) 0.0192(7) Uani 1 1 d . . . . .
H6 H 0.421044 1.032292 0.411088 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5313(2) 0.9340(5) 0.4025(2) 0.0156(6) Uani 1 1 d . . . . .
H7 H 0.529943 0.849617 0.4445 0.019 Uiso 1 1 calc R U . . .
C8 C 0.6567(2) 0.6828(5) 0.44108(19) 0.0135(6) Uani 1 1 d . . . . .
C9 C 0.6078(2) 0.5360(5) 0.4222(2) 0.0189(7) Uani 1 1 d . . . . .
H9 H 0.58275 0.522289 0.369582 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5956(2) 0.4096(5) 0.4805(2) 0.0206(7) Uani 1 1 d . . . . .
H10 H 0.562927 0.308791 0.46729 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6311(2) 0.4303(5) 0.5577(2) 0.0210(7) Uani 1 1 d . . . . .
H11 H 0.621993 0.344795 0.597411 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6800(2) 0.5761(5) 0.5769(2) 0.0183(7) Uani 1 1 d . . . . .
H12 H 0.70473 0.589329 0.629608 0.022 Uiso 1 1 calc R U . . .
C13 C 0.6927(2) 0.7026(5) 0.5191(2) 0.0155(6) Uani 1 1 d . . . . .
H13 H 0.725764 0.802659 0.532449 0.019 Uiso 1 1 calc R U . . .
C14 C 0.8259(2) 0.5316(5) 0.2517(2) 0.0169(7) Uani 1 1 d . . . . .
C15 C 0.8693(2) 0.3512(5) 0.2534(2) 0.0202(7) Uani 1 1 d . . . . .
H15A H 0.843774 0.267385 0.287522 0.03 Uiso 1 1 calc R U . . .
H15B H 0.924622 0.368346 0.274721 0.03 Uiso 1 1 calc R U . . .
H15C H 0.867369 0.302857 0.19922 0.03 Uiso 1 1 calc R U . . .
C16 C 0.8608(2) 0.6588(5) 0.1926(2) 0.0202(7) Uani 1 1 d . . . . .
H16A H 0.849908 0.61209 0.138338 0.03 Uiso 1 1 calc R U . . .
H16B H 0.918163 0.668067 0.206041 0.03 Uiso 1 1 calc R U . . .
H16C H 0.836778 0.777247 0.195946 0.03 Uiso 1 1 calc R U . . .
C17 C 0.7383(2) 0.4960(6) 0.2243(2) 0.0225(7) Uani 1 1 d . . . . .
H17A H 0.710791 0.60997 0.214004 0.034 Uiso 1 1 calc R U . . .
H17B H 0.714079 0.430699 0.266037 0.034 Uiso 1 1 calc R U . . .
H17C H 0.734307 0.424543 0.175279 0.034 Uiso 1 1 calc R U . . .
C18 C 0.9257(2) 0.7338(5) 0.3914(2) 0.0163(6) Uani 1 1 d . . . . .
C19 C 0.9938(2) 0.6033(5) 0.3799(3) 0.0225(8) Uani 1 1 d . . . . .
H19A H 1.000401 0.592612 0.322985 0.034 Uiso 1 1 calc R U . . .
H19B H 0.981508 0.485741 0.401187 0.034 Uiso 1 1 calc R U . . .
H19C H 1.042897 0.648553 0.408355 0.034 Uiso 1 1 calc R U . . .
C20 C 0.9407(3) 0.9140(5) 0.3521(2) 0.0222(8) Uani 1 1 d . . . . .
H20A H 0.994652 0.95402 0.368976 0.033 Uiso 1 1 calc R U . . .
H20B H 0.902823 1.002557 0.368218 0.033 Uiso 1 1 calc R U . . .
H20C H 0.934094 0.900517 0.293946 0.033 Uiso 1 1 calc R U . . .
C21 C 0.9229(2) 0.7688(6) 0.4811(2) 0.0239(8) Uani 1 1 d . . . . .
H21A H 0.972851 0.823084 0.503115 0.036 Uiso 1 1 calc R U . . .
H21B H 0.915049 0.655523 0.508446 0.036 Uiso 1 1 calc R U . . .
H21C H 0.879064 0.850045 0.488868 0.036 Uiso 1 1 calc R U . . .
Cl1 Cl 0.79613(7) 0.16318(13) 0.52353(6) 0.0261(2) Uani 1 1 d . . . . .
P1 P 0.75033(6) 0.85979(13) 0.33425(6) 0.01812(18) Uani 1 1 d . . . . .
P2 P 0.82882(5) 0.62490(12) 0.35637(5) 0.01280(16) 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
Au1 P2 2.2429(9) . ?
Au1 Cl1 2.2890(9) . ?
C1 C8 1.489(5) . ?
C1 C2 1.490(5) . ?
C1 P1 1.695(3) . ?
C2 C3 1.406(5) . ?
C2 C7 1.410(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.95 . ?
C4 C5 1.399(5) . ?
C4 H4 0.95 . ?
C5 C6 1.385(6) . ?
C5 H5 0.95 . ?
C6 C7 1.384(5) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.395(5) . ?
C8 C13 1.401(5) . ?
C9 C10 1.393(5) . ?
C9 H9 0.95 . ?
C10 C11 1.387(6) . ?
C10 H10 0.95 . ?
C11 C12 1.389(5) . ?
C11 H11 0.95 . ?
C12 C13 1.390(5) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C17 1.536(5) . ?
C14 C16 1.537(5) . ?
C14 C15 1.538(5) . ?
C14 P2 1.893(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 1.534(5) . ?
C18 C21 1.539(5) . ?
C18 C19 1.541(5) . ?
C18 P2 1.878(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 . ?
P1 P2 2.2153(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
P2 Au1 Cl1 173.82(4) . . ?
C8 C1 C2 116.1(3) . . ?
C8 C1 P1 126.3(3) . . ?
C2 C1 P1 117.5(3) . . ?
C3 C2 C7 117.6(3) . . ?
C3 C2 C1 121.8(3) . . ?
C7 C2 C1 120.6(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 C13 119.5(3) . . ?
C9 C8 C1 120.6(3) . . ?
C13 C8 C1 119.9(3) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C17 C14 C16 109.7(3) . . ?
C17 C14 C15 107.6(3) . . ?
C16 C14 C15 109.9(3) . . ?
C17 C14 P2 106.3(2) . . ?
C16 C14 P2 113.4(3) . . ?
C15 C14 P2 109.7(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 C21 107.3(3) . . ?
C20 C18 C19 110.2(3) . . ?
C21 C18 C19 109.0(3) . . ?
C20 C18 P2 115.0(3) . . ?
C21 C18 P2 105.8(2) . . ?
C19 C18 P2 109.3(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 . . ?
C1 P1 P2 107.90(13) . . ?
C18 P2 C14 113.26(16) . . ?
C18 P2 P1 101.69(12) . . ?
C14 P2 P1 100.10(12) . . ?
C18 P2 Au1 109.23(11) . . ?
C14 P2 Au1 108.41(12) . . ?
P1 P2 Au1 123.98(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 -174.3(3) . . . . ?
P1 C1 C2 C3 7.6(5) . . . . ?
C8 C1 C2 C7 4.3(5) . . . . ?
P1 C1 C2 C7 -173.8(3) . . . . ?
C7 C2 C3 C4 0.6(6) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C5 C6 C7 C2 -1.5(6) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C1 C2 C7 C6 -178.1(3) . . . . ?
C2 C1 C8 C9 73.2(4) . . . . ?
P1 C1 C8 C9 -108.9(4) . . . . ?
C2 C1 C8 C13 -103.4(4) . . . . ?
P1 C1 C8 C13 74.5(4) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C1 C8 C9 C10 -177.3(3) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C8 -0.5(6) . . . . ?
C9 C8 C13 C12 0.4(5) . . . . ?
C1 C8 C13 C12 177.1(3) . . . . ?
C8 C1 P1 P2 13.9(3) . . . . ?
C2 C1 P1 P2 -168.2(2) . . . . ?
C20 C18 P2 C14 72.2(3) . . . . ?
C21 C18 P2 C14 -169.6(2) . . . . ?
C19 C18 P2 C14 -52.4(3) . . . . ?
C20 C18 P2 P1 -34.3(3) . . . . ?
C21 C18 P2 P1 83.9(2) . . . . ?
C19 C18 P2 P1 -158.8(2) . . . . ?
C20 C18 P2 Au1 -166.9(2) . . . . ?
C21 C18 P2 Au1 -48.7(3) . . . . ?
C19 C18 P2 Au1 68.6(3) . . . . ?
C17 C14 P2 C18 -164.8(2) . . . . ?
C16 C14 P2 C18 -44.1(3) . . . . ?
C15 C14 P2 C18 79.2(3) . . . . ?
C17 C14 P2 P1 -57.3(3) . . . . ?
C16 C14 P2 P1 63.3(3) . . . . ?
C15 C14 P2 P1 -173.3(2) . . . . ?
C17 C14 P2 Au1 73.8(3) . . . . ?
C16 C14 P2 Au1 -165.5(2) . . . . ?
C15 C14 P2 Au1 -42.2(3) . . . . ?



# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2194200'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_date             2021-04-26T08:53:39-00:00
_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 H64 Cl2 Cu2 O4 P4, 2(C7 H8)'
_chemical_formula_sum            'C60 H80 Cl2 Cu2 O4 P4'
_chemical_formula_weight         1187.1

#----------------------------------------------------------------------------#
#                   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                   9.6767(9)
_cell_length_b                   10.2025(6)
_cell_length_c                   15.7136(9)
_cell_angle_alpha                105.628(5)
_cell_angle_beta                 94.666(6)
_cell_angle_gamma                97.674(6)
_cell_volume                     1469.39(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11135
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      29.51
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

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

_exptl_absorpt_coefficient_mu    0.968
_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  0.8054
_exptl_absorpt_correction_T_max  0.8690
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 5 0 0.0960
3 -4 0 0.1090
1 1 0 0.1070
-1 0 0 0.1040
-1 -3 0 0.1110
1 0 0 0.1320
-1 -1 -3 0.1010
1 1 3 0.1130
2 2 -3 0.0860
-1 -1 4 0.1130

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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 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      
; 212 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_number            13464
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_coverage         0
_reflns_number_total             7023
_reflns_number_gt                5251
_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 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017)
;
_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)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7023
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.077
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'

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 0.3745(2) 0.67081(18) 0.28870(12) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.34760(19) 0.55075(17) 0.20814(11) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.21807(19) 0.46138(17) 0.18430(12) 0.0181(4) Uani 1 1 d . . . . .
H3 H 0.142278 0.481651 0.217801 0.022 Uiso 1 1 calc R U . . .
C4 C 0.19971(19) 0.34397(18) 0.11243(12) 0.0193(4) Uani 1 1 d . . . . .
H4 H 0.111886 0.284074 0.097039 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3105(2) 0.31402(18) 0.06277(12) 0.0190(4) Uani 1 1 d . . . . .
C6 C 0.4386(2) 0.40254(18) 0.08356(12) 0.0210(4) Uani 1 1 d . . . . .
H6 H 0.512854 0.384212 0.048314 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4561(2) 0.51864(18) 0.15707(12) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.544482 0.577552 0.172785 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3980(2) 0.1519(2) -0.05095(14) 0.0315(5) Uani 1 1 d . . . . .
H8A H 0.432892 0.221761 -0.079695 0.047 Uiso 1 1 calc R U . . .
H8B H 0.366502 0.063359 -0.096264 0.047 Uiso 1 1 calc R U . . .
H8C H 0.47344 0.142147 -0.008683 0.047 Uiso 1 1 calc R U . . .
C9 C 0.49435(19) 0.67241(17) 0.35477(12) 0.0186(4) Uani 1 1 d . . . . .
C10 C 0.5293(2) 0.54817(18) 0.36424(12) 0.0210(4) Uani 1 1 d . . . . .
H10 H 0.482333 0.464002 0.323803 0.025 Uiso 1 1 calc R U . . .
C11 C 0.63013(19) 0.54384(18) 0.43067(12) 0.0207(4) Uani 1 1 d . . . . .
H11 H 0.651034 0.457655 0.435674 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7007(2) 0.66581(19) 0.49001(12) 0.0210(4) Uani 1 1 d . . . . .
C13 C 0.6709(2) 0.79212(19) 0.48037(13) 0.0244(4) Uani 1 1 d . . . . .
H13 H 0.720381 0.876169 0.519609 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5696(2) 0.79451(18) 0.41392(13) 0.0229(4) Uani 1 1 d . . . . .
H14 H 0.550357 0.880796 0.40809 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8302(2) 0.5450(2) 0.56938(15) 0.0336(5) Uani 1 1 d . . . . .
H15A H 0.743514 0.491382 0.57832 0.05 Uiso 1 1 calc R U . . .
H15B H 0.900296 0.562463 0.621455 0.05 Uiso 1 1 calc R U . . .
H15C H 0.866517 0.49307 0.516241 0.05 Uiso 1 1 calc R U . . .
C16 C -0.0414(2) 0.79343(18) 0.27652(12) 0.0206(4) Uani 1 1 d . . . . .
C17 C -0.0772(2) 0.65237(19) 0.29462(14) 0.0280(4) Uani 1 1 d . . . . .
H17A H 0.004162 0.634367 0.328536 0.042 Uiso 1 1 calc R U . . .
H17B H -0.101091 0.579897 0.237898 0.042 Uiso 1 1 calc R U . . .
H17C H -0.15737 0.65316 0.328936 0.042 Uiso 1 1 calc R U . . .
C18 C -0.0127(2) 0.90562(19) 0.36612(13) 0.0255(4) Uani 1 1 d . . . . .
H18A H 0.010535 0.996144 0.355846 0.038 Uiso 1 1 calc R U . . .
H18B H 0.066194 0.888727 0.402701 0.038 Uiso 1 1 calc R U . . .
H18C H -0.096588 0.903674 0.397055 0.038 Uiso 1 1 calc R U . . .
C19 C -0.1679(2) 0.8168(2) 0.22034(14) 0.0273(4) Uani 1 1 d . . . . .
H19A H -0.252028 0.806834 0.250256 0.041 Uiso 1 1 calc R U . . .
H19B H -0.18221 0.748674 0.161675 0.041 Uiso 1 1 calc R U . . .
H19C H -0.150247 0.90985 0.213174 0.041 Uiso 1 1 calc R U . . .
C20 C 0.16647(19) 0.93294(17) 0.16999(12) 0.0194(4) Uani 1 1 d . . . . .
C21 C 0.1825(2) 1.07121(18) 0.24141(14) 0.0261(4) Uani 1 1 d . . . . .
H21A H 0.224617 1.144987 0.217961 0.039 Uiso 1 1 calc R U . . .
H21B H 0.243225 1.068661 0.29379 0.039 Uiso 1 1 calc R U . . .
H21C H 0.089926 1.088682 0.258296 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0635(2) 0.9316(2) 0.09071(14) 0.0310(5) Uani 1 1 d . . . . .
H22A H -0.028007 0.946786 0.110589 0.047 Uiso 1 1 calc R U . . .
H22B H 0.052898 0.842155 0.045607 0.047 Uiso 1 1 calc R U . . .
H22C H 0.09935 1.005018 0.065041 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3086(2) 0.91246(19) 0.13546(13) 0.0253(4) Uani 1 1 d . . . . .
H23A H 0.299193 0.821335 0.092288 0.038 Uiso 1 1 calc R U . . .
H23B H 0.379254 0.919121 0.185459 0.038 Uiso 1 1 calc R U . . .
H23C H 0.337997 0.983901 0.106643 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15111(5) 0.55280(5) -0.04476(3) 0.02502(11) Uani 1 1 d . . . . .
Cu1 Cu 0.06567(3) 0.59371(2) 0.09065(2) 0.02237(7) Uani 1 1 d . . . . .
O1 O 0.28289(14) 0.19331(13) -0.00459(9) 0.0264(3) Uani 1 1 d . . . . .
O2 O 0.80135(15) 0.67353(14) 0.55786(9) 0.0293(3) Uani 1 1 d . . . . .
P1 P 0.28046(5) 0.80194(5) 0.31808(3) 0.02085(11) Uani 1 1 d . . . . .
P2 P 0.11143(5) 0.77549(4) 0.20822(3) 0.01615(10) Uani 1 1 d . . . . .
C24 C 0.7251(3) 0.1933(2) 0.35565(14) 0.0240(8) Uani 0.608(4) 1 d G . P A 1
C25 C 0.5935(2) 0.1881(3) 0.31113(17) 0.0236(11) Uani 0.608(4) 1 d G . P A 1
H25 H 0.511095 0.165839 0.336787 0.028 Uiso 0.608(4) 1 calc R U P A 1
C26 C 0.5823(2) 0.2156(3) 0.22909(17) 0.0302(9) Uani 0.608(4) 1 d G . P A 1
H26 H 0.492347 0.212043 0.198667 0.036 Uiso 0.608(4) 1 calc R U P A 1
C27 C 0.7028(3) 0.2481(3) 0.19156(14) 0.0305(10) Uani 0.608(4) 1 d G . P A 1
H27 H 0.695208 0.266901 0.135482 0.037 Uiso 0.608(4) 1 calc R U P A 1
C28 C 0.8345(2) 0.2533(3) 0.23607(18) 0.0317(9) Uani 0.608(4) 1 d G . P A 1
H28 H 0.916818 0.275555 0.210416 0.038 Uiso 0.608(4) 1 calc R U P A 1
C29 C 0.8456(2) 0.2258(3) 0.31811(17) 0.0273(19) Uani 0.608(4) 1 d G . P A 1
H29 H 0.935569 0.229352 0.348536 0.033 Uiso 0.608(4) 1 calc R U P A 1
C30 C 0.7373(5) 0.1660(5) 0.4455(3) 0.0360(12) Uani 0.608(4) 1 d . . P A 1
H30A H 0.66172 0.200912 0.478329 0.054 Uiso 0.608(4) 1 calc R U P A 1
H30B H 0.828436 0.212958 0.47907 0.054 Uiso 0.608(4) 1 calc R U P A 1
H30C H 0.729788 0.066581 0.437385 0.054 Uiso 0.608(4) 1 calc R U P A 1
C24A C 0.7375(5) 0.2124(4) 0.2628(2) 0.0323(15) Uani 0.392(4) 1 d G . P A 2
C25A C 0.8470(3) 0.2221(4) 0.3283(3) 0.041(4) Uani 0.392(4) 1 d G . P A 2
H25A H 0.941619 0.241428 0.317322 0.049 Uiso 0.392(4) 1 calc R U P A 2
C26A C 0.8182(4) 0.2037(5) 0.4099(3) 0.0453(19) Uani 0.392(4) 1 d G . P A 2
H26A H 0.893028 0.210339 0.454695 0.054 Uiso 0.392(4) 1 calc R U P A 2
C27A C 0.6798(5) 0.1754(5) 0.4260(2) 0.041(2) Uani 0.392(4) 1 d G . P A 2
H27A H 0.660027 0.162804 0.481793 0.049 Uiso 0.392(4) 1 calc R U P A 2
C28A C 0.5702(4) 0.1657(5) 0.3605(3) 0.0378(15) Uani 0.392(4) 1 d G . P A 2
H28A H 0.475614 0.146358 0.371519 0.045 Uiso 0.392(4) 1 calc R U P A 2
C29A C 0.5991(4) 0.1841(4) 0.2789(3) 0.0267(17) Uani 0.392(4) 1 d G . P A 2
H29A H 0.524201 0.177446 0.234145 0.032 Uiso 0.392(4) 1 calc R U P A 2
C30A C 0.7702(11) 0.2344(9) 0.1755(6) 0.069(3) Uani 0.392(4) 1 d . . P A 2
H30D H 0.856103 0.302151 0.185239 0.104 Uiso 0.392(4) 1 calc R U P A 2
H30E H 0.692025 0.268589 0.149368 0.104 Uiso 0.392(4) 1 calc R U P A 2
H30F H 0.783997 0.146902 0.134929 0.104 Uiso 0.392(4) 1 calc 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 1.482(2) . ?
C1 C9 1.487(3) . ?
C1 P1 1.7008(19) . ?
C2 C7 1.393(2) . ?
C2 C3 1.406(2) . ?
C3 C4 1.387(2) . ?
C3 H3 0.95 . ?
C4 C5 1.395(3) . ?
C4 H4 0.95 . ?
C5 O1 1.368(2) . ?
C5 C6 1.391(3) . ?
C6 C7 1.394(3) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 O1 1.429(2) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.397(2) . ?
C9 C14 1.403(2) . ?
C10 C11 1.384(3) . ?
C10 H10 0.95 . ?
C11 C12 1.389(3) . ?
C11 H11 0.95 . ?
C12 O2 1.363(2) . ?
C12 C13 1.402(3) . ?
C13 C14 1.380(3) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 O2 1.431(2) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C19 1.533(3) . ?
C16 C18 1.534(3) . ?
C16 C17 1.541(2) . ?
C16 P2 1.8964(18) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C22 1.527(3) . ?
C20 C21 1.528(3) . ?
C20 C23 1.539(3) . ?
C20 P2 1.8890(17) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
Cl1 Cu1 2.2990(5) . ?
Cl1 Cu1 2.3431(6) 2_565 ?
Cu1 P2 2.2024(5) . ?
Cu1 Cu1 3.0356(5) 2_565 ?
P1 P2 2.2135(7) . ?
C24 C25 1.39 . ?
C24 C29 1.39 . ?
C24 C30 1.509(5) . ?
C25 C26 1.39 . ?
C25 H25 0.95 . ?
C26 C27 1.39 . ?
C26 H26 0.95 . ?
C27 C28 1.39 . ?
C27 H27 0.95 . ?
C28 C29 1.39 . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C24A C25A 1.39 . ?
C24A C29A 1.39 . ?
C24A C30A 1.500(8) . ?
C25A C26A 1.39 . ?
C25A H25A 0.95 . ?
C26A C27A 1.39 . ?
C26A H26A 0.95 . ?
C27A C28A 1.39 . ?
C27A H27A 0.95 . ?
C28A C29A 1.39 . ?
C28A H28A 0.95 . ?
C29A H29A 0.95 . ?
C30A H30D 0.98 . ?
C30A H30E 0.98 . ?
C30A H30F 0.98 . ?

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 C9 115.72(15) . . ?
C2 C1 P1 128.34(14) . . ?
C9 C1 P1 115.83(13) . . ?
C7 C2 C3 118.13(16) . . ?
C7 C2 C1 119.56(17) . . ?
C3 C2 C1 122.17(16) . . ?
C4 C3 C2 120.74(17) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.86(17) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O1 C5 C6 124.33(16) . . ?
O1 C5 C4 115.12(16) . . ?
C6 C5 C4 120.54(17) . . ?
C5 C6 C7 118.78(17) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C6 121.90(18) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 117.15(17) . . ?
C10 C9 C1 119.80(16) . . ?
C14 C9 C1 122.88(15) . . ?
C11 C10 C9 122.07(17) . . ?
C11 C10 H10 119 . . ?
C9 C10 H10 119 . . ?
C10 C11 C12 119.83(16) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
O2 C12 C11 124.73(16) . . ?
O2 C12 C13 115.95(16) . . ?
C11 C12 C13 119.31(17) . . ?
C14 C13 C12 120.07(17) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C13 C14 C9 121.52(17) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C18 109.61(15) . . ?
C19 C16 C17 108.55(16) . . ?
C18 C16 C17 108.38(15) . . ?
C19 C16 P2 109.25(13) . . ?
C18 C16 P2 115.99(13) . . ?
C17 C16 P2 104.77(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 110.05(15) . . ?
C22 C20 C23 107.20(16) . . ?
C21 C20 C23 109.75(15) . . ?
C22 C20 P2 109.29(12) . . ?
C21 C20 P2 115.50(13) . . ?
C23 C20 P2 104.64(12) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cu1 Cl1 Cu1 81.670(18) . 2_565 ?
P2 Cu1 Cl1 130.61(2) . . ?
P2 Cu1 Cl1 125.27(2) . 2_565 ?
Cl1 Cu1 Cl1 98.330(18) . 2_565 ?
P2 Cu1 Cu1 159.841(19) . 2_565 ?
Cl1 Cu1 Cu1 49.795(14) . 2_565 ?
Cl1 Cu1 Cu1 48.535(14) 2_565 2_565 ?
C5 O1 C8 116.75(15) . . ?
C12 O2 C15 116.28(15) . . ?
C1 P1 P2 108.26(7) . . ?
C20 P2 C16 112.79(8) . . ?
C20 P2 Cu1 108.50(6) . . ?
C16 P2 Cu1 112.21(6) . . ?
C20 P2 P1 101.04(6) . . ?
C16 P2 P1 98.24(6) . . ?
Cu1 P2 P1 123.46(3) . . ?
C25 C24 C29 120 . . ?
C25 C24 C30 120.0(3) . . ?
C29 C24 C30 120.0(3) . . ?
C26 C25 C24 120 . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C25 C26 C27 120 . . ?
C25 C26 H26 120 . . ?
C27 C26 H26 120 . . ?
C26 C27 C28 120 . . ?
C26 C27 H27 120 . . ?
C28 C27 H27 120 . . ?
C29 C28 C27 120 . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C28 C29 C24 120 . . ?
C28 C29 H29 120 . . ?
C24 C29 H29 120 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25A C24A C29A 120 . . ?
C25A C24A C30A 119.4(5) . . ?
C29A C24A C30A 120.6(5) . . ?
C26A C25A C24A 120 . . ?
C26A C25A H25A 120 . . ?
C24A C25A H25A 120 . . ?
C25A C26A C27A 120 . . ?
C25A C26A H26A 120 . . ?
C27A C26A H26A 120 . . ?
C28A C27A C26A 120 . . ?
C28A C27A H27A 120 . . ?
C26A C27A H27A 120 . . ?
C29A C28A C27A 120 . . ?
C29A C28A H28A 120 . . ?
C27A C28A H28A 120 . . ?
C28A C29A C24A 120 . . ?
C28A C29A H29A 120 . . ?
C24A C29A H29A 120 . . ?
C24A C30A H30D 109.5 . . ?
C24A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C24A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
C9 C1 C2 C7 -54.1(2) . . . . ?
P1 C1 C2 C7 129.84(17) . . . . ?
C9 C1 C2 C3 121.44(19) . . . . ?
P1 C1 C2 C3 -54.6(2) . . . . ?
C7 C2 C3 C4 0.6(2) . . . . ?
C1 C2 C3 C4 -174.97(16) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 O1 177.71(15) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
O1 C5 C6 C7 -176.40(16) . . . . ?
C4 C5 C6 C7 2.6(3) . . . . ?
C3 C2 C7 C6 0.7(3) . . . . ?
C1 C2 C7 C6 176.37(16) . . . . ?
C5 C6 C7 C2 -2.3(3) . . . . ?
C2 C1 C9 C10 -30.9(2) . . . . ?
P1 C1 C9 C10 145.69(15) . . . . ?
C2 C1 C9 C14 153.93(18) . . . . ?
P1 C1 C9 C14 -29.5(2) . . . . ?
C14 C9 C10 C11 2.2(3) . . . . ?
C1 C9 C10 C11 -173.28(17) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 O2 179.82(17) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
O2 C12 C13 C14 -179.47(17) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C13 C14 C9 0.0(3) . . . . ?
C10 C9 C14 C13 -1.9(3) . . . . ?
C1 C9 C14 C13 173.39(18) . . . . ?
C6 C5 O1 C8 5.4(3) . . . . ?
C4 C5 O1 C8 -173.68(16) . . . . ?
C11 C12 O2 C15 -2.6(3) . . . . ?
C13 C12 O2 C15 178.65(17) . . . . ?
C2 C1 P1 P2 -4.42(18) . . . . ?
C9 C1 P1 P2 179.50(11) . . . . ?
C22 C20 P2 C16 -77.87(15) . . . . ?
C21 C20 P2 C16 46.83(16) . . . . ?
C23 C20 P2 C16 167.60(12) . . . . ?
C22 C20 P2 Cu1 47.09(14) . . . . ?
C21 C20 P2 Cu1 171.79(12) . . . . ?
C23 C20 P2 Cu1 -67.44(12) . . . . ?
C22 C20 P2 P1 178.22(13) . . . . ?
C21 C20 P2 P1 -57.08(14) . . . . ?
C23 C20 P2 P1 63.69(12) . . . . ?
C19 C16 P2 C20 59.58(15) . . . . ?
C18 C16 P2 C20 -64.87(15) . . . . ?
C17 C16 P2 C20 175.71(12) . . . . ?
C19 C16 P2 Cu1 -63.34(13) . . . . ?
C18 C16 P2 Cu1 172.22(11) . . . . ?
C17 C16 P2 Cu1 52.80(13) . . . . ?
C19 C16 P2 P1 165.29(12) . . . . ?
C18 C16 P2 P1 40.84(13) . . . . ?
C17 C16 P2 P1 -78.58(12) . . . . ?
C29 C24 C25 C26 0 . . . . ?
C30 C24 C25 C26 178.9(3) . . . . ?
C24 C25 C26 C27 0 . . . . ?
C25 C26 C27 C28 0 . . . . ?
C26 C27 C28 C29 0 . . . . ?
C27 C28 C29 C24 0 . . . . ?
C25 C24 C29 C28 0 . . . . ?
C30 C24 C29 C28 -178.9(3) . . . . ?
C29A C24A C25A C26A 0 . . . . ?
C30A C24A C25A C26A 179.2(5) . . . . ?
C24A C25A C26A C27A 0 . . . . ?
C25A C26A C27A C28A 0 . . . . ?
C26A C27A C28A C29A 0 . . . . ?
C27A C28A C29A C24A 0 . . . . ?
C25A C24A C29A C28A 0 . . . . ?
C30A C24A C29A C28A -179.2(5) . . . . ?



# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2194199'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;

_audit_creation_date             2021-04-26T12:10:27-00:00
_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         'C21 H28 Cl1 Cu1 P2'
_chemical_formula_sum            'C21 H28 Cl Cu P2'
_chemical_formula_weight         441.36

#----------------------------------------------------------------------------#
#                   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                   9.0536(9)
_cell_length_b                   9.0454(9)
_cell_length_c                   14.6284(18)
_cell_angle_alpha                76.264(9)
_cell_angle_beta                 73.160(9)
_cell_angle_gamma                67.682(8)
_cell_volume                     1049.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5164
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.93
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460

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

_exptl_absorpt_coefficient_mu    1.322
_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  0.6615
_exptl_absorpt_correction_T_max  0.7420
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 3 0.0440
-2 -3 -5 0.0920
-3 2 -1 0.1070
2 -1 1 0.0800
-2 -2 3 0.0570
2 2 -3 0.0690

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

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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 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      
; 227 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.132
_diffrn_reflns_av_unetI/netI     0.1791
_diffrn_reflns_number            9934
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_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         2.46
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             5015
_reflns_number_gt                2397
_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 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_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)+(0.1480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5015
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.2755
_refine_ls_wR_factor_gt          0.2199
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.155

#----------------------------------------------------------------------------#
#                   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'
P P 0.1023 0.0942 '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'

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 0.3530(9) 0.1404(9) 0.8249(6) 0.0336(17) Uani 1 1 d . . . . .
C2 C 0.3654(9) -0.0033(8) 0.8988(6) 0.0335(17) Uani 1 1 d . . . . .
C3 C 0.2292(9) -0.0305(9) 0.9653(6) 0.0357(18) Uani 1 1 d . . . . .
H3 H 0.123279 0.045954 0.962995 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2452(10) -0.1677(9) 1.0354(7) 0.044(2) Uani 1 1 d . . . . .
H4 H 0.150715 -0.184347 1.079554 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3982(10) -0.2787(10) 1.0402(7) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.409885 -0.372338 1.087457 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5350(10) -0.2528(10) 0.9755(6) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.640423 -0.328608 0.979711 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5214(9) -0.1196(9) 0.9053(6) 0.0389(19) Uani 1 1 d . . . . .
H7 H 0.616903 -0.105475 0.861064 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4792(9) 0.1181(8) 0.7334(6) 0.0333(17) Uani 1 1 d . . . . .
C9 C 0.4961(10) 0.0045(9) 0.6783(6) 0.0391(19) Uani 1 1 d . . . . .
H9 H 0.4221 -0.054476 0.698305 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6167(9) -0.0252(9) 0.5959(6) 0.0381(18) Uani 1 1 d . . . . .
H10 H 0.625097 -0.102577 0.559001 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7263(10) 0.0597(9) 0.5671(6) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.812701 0.037301 0.511593 0.05 Uiso 1 1 calc R U . . .
C12 C 0.7098(9) 0.1776(9) 0.6195(7) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.783387 0.237059 0.598896 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5857(9) 0.2078(9) 0.7016(6) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.572922 0.289724 0.73644 0.05 Uiso 1 1 calc R U . . .
C14 C 0.1611(9) 0.6728(9) 0.7809(6) 0.0359(18) Uani 1 1 d . . . . .
C15 C 0.3249(9) 0.6349(9) 0.8077(6) 0.0381(18) Uani 1 1 d . . . . .
H15A H 0.412608 0.624199 0.749123 0.057 Uiso 1 1 calc R U . . .
H15B H 0.347821 0.533505 0.852344 0.057 Uiso 1 1 calc R U . . .
H15C H 0.318755 0.722615 0.83857 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1347(11) 0.8267(9) 0.7063(7) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.137322 0.914844 0.733239 0.073 Uiso 1 1 calc R U . . .
H16B H 0.028275 0.856629 0.690191 0.073 Uiso 1 1 calc R U . . .
H16C H 0.221795 0.806834 0.647773 0.073 Uiso 1 1 calc R U . . .
C17 C 0.0242(11) 0.7019(10) 0.8728(7) 0.051(2) Uani 1 1 d . . . . .
H17A H 0.033623 0.599836 0.916472 0.077 Uiso 1 1 calc R U . . .
H17B H -0.082585 0.744521 0.855414 0.077 Uiso 1 1 calc R U . . .
H17C H 0.034373 0.779992 0.904912 0.077 Uiso 1 1 calc R U . . .
C18 C 0.0054(10) 0.5022(10) 0.6886(6) 0.0396(19) Uani 1 1 d . . . . .
C19 C -0.0106(10) 0.6206(10) 0.5940(6) 0.045(2) Uani 1 1 d . . . . .
H19A H -0.100682 0.618619 0.570465 0.068 Uiso 1 1 calc R U . . .
H19B H 0.091759 0.588514 0.545384 0.068 Uiso 1 1 calc R U . . .
H19C H -0.033084 0.730048 0.605955 0.068 Uiso 1 1 calc R U . . .
C20 C -0.1552(10) 0.5484(12) 0.7627(7) 0.054(2) Uani 1 1 d . . . . .
H20A H -0.185285 0.660848 0.771953 0.081 Uiso 1 1 calc R U . . .
H20B H -0.142883 0.477667 0.8241 0.081 Uiso 1 1 calc R U . . .
H20C H -0.241227 0.536645 0.7398 0.081 Uiso 1 1 calc R U . . .
C21 C 0.0462(10) 0.3304(9) 0.6662(7) 0.046(2) Uani 1 1 d . . . . .
H21A H 0.051122 0.253713 0.726065 0.069 Uiso 1 1 calc R U . . .
H21B H 0.152341 0.299676 0.620523 0.069 Uiso 1 1 calc R U . . .
H21C H -0.038916 0.329042 0.637926 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4193(2) 0.3925(2) 0.45229(15) 0.0377(5) Uani 1 1 d . . . . .
P1 P 0.1954(2) 0.3116(2) 0.85516(16) 0.0380(5) Uani 1 1 d . . . . .
P2 P 0.1942(2) 0.4933(2) 0.72349(16) 0.0341(5) Uani 1 1 d . . . . .
Cu1 Cu 0.40288(11) 0.45899(11) 0.59896(8) 0.0377(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 1.471(10) . ?
C1 C8 1.485(11) . ?
C1 P1 1.706(8) . ?
C2 C3 1.397(11) . ?
C2 C7 1.418(10) . ?
C3 C4 1.399(10) . ?
C3 H3 0.95 . ?
C4 C5 1.378(11) . ?
C4 H4 0.95 . ?
C5 C6 1.385(12) . ?
C5 H5 0.95 . ?
C6 C7 1.376(11) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.390(12) . ?
C8 C13 1.400(11) . ?
C9 C10 1.374(11) . ?
C9 H9 0.95 . ?
C10 C11 1.390(11) . ?
C10 H10 0.95 . ?
C11 C12 1.396(12) . ?
C11 H11 0.95 . ?
C12 C13 1.385(12) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.535(10) . ?
C14 C16 1.538(10) . ?
C14 C17 1.538(12) . ?
C14 P2 1.888(8) . ?
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 1.519(11) . ?
C18 C19 1.542(11) . ?
C18 C21 1.547(11) . ?
C18 P2 1.890(8) . ?
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 2.313(2) . ?
Cl1 Cu1 2.329(2) 2_666 ?
P1 P2 2.215(3) . ?
P2 Cu1 2.194(2) . ?
Cu1 Cu1 3.008(2) 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 115.9(6) . . ?
C2 C1 P1 115.9(6) . . ?
C8 C1 P1 128.2(5) . . ?
C3 C2 C7 117.5(6) . . ?
C3 C2 C1 122.8(6) . . ?
C7 C2 C1 119.7(7) . . ?
C2 C3 C4 121.5(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.5(7) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 120.2(7) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C13 118.5(8) . . ?
C9 C8 C1 120.3(7) . . ?
C13 C8 C1 121.2(7) . . ?
C10 C9 C8 121.9(8) . . ?
C10 C9 H9 119 . . ?
C8 C9 H9 119 . . ?
C9 C10 C11 119.1(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.8(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 120.3(8) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C16 107.8(6) . . ?
C15 C14 C17 108.3(7) . . ?
C16 C14 C17 110.0(7) . . ?
C15 C14 P2 103.7(5) . . ?
C16 C14 P2 110.2(6) . . ?
C17 C14 P2 116.3(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 C19 109.5(7) . . ?
C20 C18 C21 110.0(7) . . ?
C19 C18 C21 108.0(7) . . ?
C20 C18 P2 116.9(6) . . ?
C19 C18 P2 107.8(6) . . ?
C21 C18 P2 104.3(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 80.78(7) . 2_666 ?
C1 P1 P2 106.4(3) . . ?
C14 P2 C18 113.1(3) . . ?
C14 P2 Cu1 111.9(3) . . ?
C18 P2 Cu1 110.3(3) . . ?
C14 P2 P1 98.4(3) . . ?
C18 P2 P1 100.8(3) . . ?
Cu1 P2 P1 121.52(10) . . ?
P2 Cu1 Cl1 127.56(8) . . ?
P2 Cu1 Cl1 125.65(9) . 2_666 ?
Cl1 Cu1 Cl1 99.22(7) . 2_666 ?
P2 Cu1 Cu1 156.93(8) . 2_666 ?
Cl1 Cu1 Cu1 49.85(6) . 2_666 ?
Cl1 Cu1 Cu1 49.37(6) 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 C3 -149.6(8) . . . . ?
P1 C1 C2 C3 30.4(10) . . . . ?
C8 C1 C2 C7 31.6(10) . . . . ?
P1 C1 C2 C7 -148.4(7) . . . . ?
C7 C2 C3 C4 -0.6(12) . . . . ?
C1 C2 C3 C4 -179.4(8) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C3 C4 C5 C6 0.2(14) . . . . ?
C4 C5 C6 C7 -1.1(15) . . . . ?
C5 C6 C7 C2 1.1(14) . . . . ?
C3 C2 C7 C6 -0.3(12) . . . . ?
C1 C2 C7 C6 178.6(8) . . . . ?
C2 C1 C8 C9 58.9(9) . . . . ?
P1 C1 C8 C9 -121.1(7) . . . . ?
C2 C1 C8 C13 -119.8(7) . . . . ?
P1 C1 C8 C13 60.3(9) . . . . ?
C13 C8 C9 C10 2.0(11) . . . . ?
C1 C8 C9 C10 -176.7(7) . . . . ?
C8 C9 C10 C11 0.7(11) . . . . ?
C9 C10 C11 C12 -2.4(11) . . . . ?
C10 C11 C12 C13 1.3(11) . . . . ?
C11 C12 C13 C8 1.4(11) . . . . ?
C9 C8 C13 C12 -3.0(11) . . . . ?
C1 C8 C13 C12 175.6(7) . . . . ?
C2 C1 P1 P2 -173.2(5) . . . . ?
C8 C1 P1 P2 6.7(7) . . . . ?
C15 C14 P2 C18 177.0(5) . . . . ?
C16 C14 P2 C18 -67.8(6) . . . . ?
C17 C14 P2 C18 58.2(7) . . . . ?
C15 C14 P2 Cu1 -57.6(6) . . . . ?
C16 C14 P2 Cu1 57.6(6) . . . . ?
C17 C14 P2 Cu1 -176.4(5) . . . . ?
C15 C14 P2 P1 71.4(5) . . . . ?
C16 C14 P2 P1 -173.4(5) . . . . ?
C17 C14 P2 P1 -47.4(6) . . . . ?
C20 C18 P2 C14 -45.6(7) . . . . ?
C19 C18 P2 C14 78.1(6) . . . . ?
C21 C18 P2 C14 -167.3(5) . . . . ?
C20 C18 P2 Cu1 -171.9(6) . . . . ?
C19 C18 P2 Cu1 -48.1(6) . . . . ?
C21 C18 P2 Cu1 66.5(6) . . . . ?
C20 C18 P2 P1 58.5(7) . . . . ?
C19 C18 P2 P1 -177.8(5) . . . . ?
C21 C18 P2 P1 -63.2(5) . . . . ?



# END of CIF
