# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1571135'
_audit_update_record             
;
2017-08-27 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H47 Br Cl6 Cu P3 S'
_chemical_formula_sum            'C51 H47 Br Cl6 Cu P3 S'
_chemical_formula_weight         1141.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.507(3)
_cell_length_b                   13.606(3)
_cell_length_c                   14.263(3)
_cell_angle_alpha                85.71(3)
_cell_angle_beta                 82.74(3)
_cell_angle_gamma                89.27(3)
_cell_volume                     2592.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11636
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7441
_exptl_absorpt_correction_T_max  0.7916
_exptl_absorpt_process_details   Process-auto

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24830
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.47
_reflns_number_total             11636
_reflns_number_gt                8948
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0912P)²+2.9649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11636
_refine_ls_number_parameters     568
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.29823(4) 0.43033(3) -0.55867(3) 0.04307(15) Uani 1 1 d . . .
Cu1 Cu 0.27736(4) 0.32887(4) -0.69033(3) 0.03033(14) Uani 1 1 d . . .
S1 S 0.45915(10) 0.39763(10) -1.06707(8) 0.0481(3) Uani 1 1 d . . .
P1 P 0.42420(7) 0.27862(7) -0.77326(7) 0.0286(2) Uani 1 1 d . . .
P2 P 0.23539(8) 0.41717(8) -0.82298(7) 0.0311(2) Uani 1 1 d . . .
P3 P 0.16491(8) 0.21097(8) -0.62422(8) 0.0318(2) Uani 1 1 d . . .
C1 C 0.4947(3) 0.3310(3) -0.9700(3) 0.0398(10) Uani 1 1 d . . .
C2 C 0.4232(3) 0.3370(3) -0.8926(3) 0.0310(8) Uani 1 1 d . . .
C3 C 0.3385(3) 0.3968(3) -0.9141(3) 0.0320(8) Uani 1 1 d . . .
C4 C 0.3484(4) 0.4345(4) -1.0074(3) 0.0417(10) Uani 1 1 d . . .
C5 C 0.5919(4) 0.2767(4) -0.9798(4) 0.0573(14) Uani 1 1 d . . .
H5A H 0.6247 0.2885 -1.0434 0.086 Uiso 1 1 calc R . .
H5B H 0.5799 0.2073 -0.9664 0.086 Uiso 1 1 calc R . .
H5C H 0.6335 0.2993 -0.9361 0.086 Uiso 1 1 calc R . .
C6 C 0.2782(4) 0.4965(4) -1.0597(4) 0.0578(14) Uani 1 1 d . . .
H6A H 0.3074 0.5105 -1.1242 0.087 Uiso 1 1 calc R . .
H6B H 0.2653 0.5571 -1.0299 0.087 Uiso 1 1 calc R . .
H6C H 0.2166 0.4616 -1.0586 0.087 Uiso 1 1 calc R . .
C7 C 0.5451(3) 0.3091(3) -0.7382(3) 0.0335(9) Uani 1 1 d . . .
C8 C 0.6268(3) 0.2461(4) -0.7433(3) 0.0425(10) Uani 1 1 d . . .
H8 H 0.6224 0.1848 -0.7674 0.051 Uiso 1 1 calc R . .
C9 C 0.7144(4) 0.2738(4) -0.7128(4) 0.0561(14) Uani 1 1 d . . .
H9 H 0.7692 0.2316 -0.7178 0.067 Uiso 1 1 calc R . .
C10 C 0.7219(4) 0.3620(5) -0.6757(4) 0.0582(14) Uani 1 1 d . . .
H10 H 0.7813 0.3796 -0.6549 0.070 Uiso 1 1 calc R . .
C11 C 0.6421(4) 0.4252(4) -0.6688(4) 0.0557(13) Uani 1 1 d . . .
H11 H 0.6473 0.4855 -0.6432 0.067 Uiso 1 1 calc R . .
C12 C 0.5537(4) 0.3996(4) -0.6998(4) 0.0436(10) Uani 1 1 d . . .
H12 H 0.4997 0.4428 -0.6951 0.052 Uiso 1 1 calc R . .
C13 C 0.4344(3) 0.1465(3) -0.7878(3) 0.0357(9) Uani 1 1 d . . .
C14 C 0.4233(4) 0.1045(4) -0.8715(4) 0.0468(11) Uani 1 1 d . . .
H14 H 0.4170 0.1451 -0.9259 0.056 Uiso 1 1 calc R . .
C15 C 0.4213(5) 0.0026(4) -0.8752(5) 0.0670(17) Uani 1 1 d . . .
H15 H 0.4142 -0.0247 -0.9318 0.080 Uiso 1 1 calc R . .
C16 C 0.4301(5) -0.0570(4) -0.7952(6) 0.076(2) Uani 1 1 d . . .
H16 H 0.4292 -0.1251 -0.7974 0.091 Uiso 1 1 calc R . .
C17 C 0.4401(4) -0.0163(5) -0.7112(6) 0.0707(19) Uani 1 1 d . . .
H17 H 0.4457 -0.0573 -0.6569 0.085 Uiso 1 1 calc R . .
C18 C 0.4421(4) 0.0848(4) -0.7072(4) 0.0498(12) Uani 1 1 d . . .
H18 H 0.4486 0.1116 -0.6501 0.060 Uiso 1 1 calc R . .
C19 C 0.1246(3) 0.3766(3) -0.8699(3) 0.0401(10) Uani 1 1 d . . .
C20 C 0.1313(4) 0.3097(4) -0.9393(4) 0.0588(14) Uani 1 1 d . . .
H20 H 0.1935 0.2903 -0.9678 0.071 Uiso 1 1 calc R . .
C21 C 0.0444(5) 0.2718(6) -0.9662(5) 0.079(2) Uani 1 1 d . . .
H21 H 0.0485 0.2266 -1.0124 0.095 Uiso 1 1 calc R . .
C22 C -0.0472(5) 0.3014(6) -0.9243(5) 0.078(2) Uani 1 1 d . . .
H22 H -0.1049 0.2756 -0.9420 0.094 Uiso 1 1 calc R . .
C23 C -0.0543(4) 0.3681(5) -0.8571(5) 0.0659(16) Uani 1 1 d . . .
H23 H -0.1168 0.3887 -0.8303 0.079 Uiso 1 1 calc R . .
C24 C 0.0308(4) 0.4052(4) -0.8288(4) 0.0517(12) Uani 1 1 d . . .
H24 H 0.0254 0.4496 -0.7818 0.062 Uiso 1 1 calc R . .
C25 C 0.2264(3) 0.5512(3) -0.8212(3) 0.0356(9) Uani 1 1 d . . .
C26 C 0.1539(4) 0.6109(4) -0.8581(4) 0.0523(12) Uani 1 1 d . . .
H26 H 0.1059 0.5832 -0.8892 0.063 Uiso 1 1 calc R . .
C27 C 0.1534(5) 0.7110(4) -0.8485(4) 0.0611(15) Uani 1 1 d . . .
H27 H 0.1047 0.7505 -0.8731 0.073 Uiso 1 1 calc R . .
C28 C 0.2244(5) 0.7532(4) -0.8029(4) 0.0576(14) Uani 1 1 d . . .
H28 H 0.2239 0.8209 -0.7975 0.069 Uiso 1 1 calc R . .
C29 C 0.2947(4) 0.6960(4) -0.7661(4) 0.0534(13) Uani 1 1 d . . .
H29 H 0.3422 0.7245 -0.7348 0.064 Uiso 1 1 calc R . .
C30 C 0.2961(4) 0.5948(3) -0.7748(3) 0.0431(10) Uani 1 1 d . . .
H30 H 0.3447 0.5560 -0.7491 0.052 Uiso 1 1 calc R . .
C31 C 0.1083(3) 0.1356(3) -0.7043(3) 0.0370(9) Uani 1 1 d . . .
C32 C 0.0066(4) 0.1266(6) -0.7028(6) 0.085(2) Uani 1 1 d . . .
H32 H -0.0370 0.1591 -0.6596 0.102 Uiso 1 1 calc R . .
C33 C -0.0303(7) 0.0686(7) -0.7664(6) 0.094(2) Uani 1 1 d U . .
H33 H -0.0989 0.0625 -0.7652 0.113 Uiso 1 1 calc R . .
C34 C 0.0318(6) 0.0205(6) -0.8302(6) 0.082(2) Uani 1 1 d . . .
H34 H 0.0059 -0.0185 -0.8720 0.098 Uiso 1 1 calc R . .
C35 C 0.1316(5) 0.0296(5) -0.8326(5) 0.0692(17) Uani 1 1 d . . .
H35 H 0.1748 -0.0028 -0.8763 0.083 Uiso 1 1 calc R . .
C36 C 0.1689(4) 0.0873(5) -0.7698(4) 0.0607(15) Uani 1 1 d . . .
H36 H 0.2377 0.0934 -0.7721 0.073 Uiso 1 1 calc R . .
C37 C 0.2173(3) 0.1191(3) -0.5439(3) 0.0360(9) Uani 1 1 d . . .
C38 C 0.2894(4) 0.1501(4) -0.4919(4) 0.0499(12) Uani 1 1 d . . .
H38 H 0.3084 0.2159 -0.4977 0.060 Uiso 1 1 calc R . .
C39 C 0.3335(5) 0.0833(5) -0.4310(4) 0.0645(16) Uani 1 1 d . . .
H39 H 0.3820 0.1048 -0.3965 0.077 Uiso 1 1 calc R . .
C40 C 0.3063(5) -0.0137(4) -0.4216(5) 0.0639(16) Uani 1 1 d . . .
H40 H 0.3361 -0.0578 -0.3806 0.077 Uiso 1 1 calc R . .
C41 C 0.2353(5) -0.0459(4) -0.4724(5) 0.0637(15) Uani 1 1 d . . .
H41 H 0.2166 -0.1119 -0.4656 0.076 Uiso 1 1 calc R . .
C42 C 0.1912(4) 0.0195(4) -0.5341(4) 0.0516(12) Uani 1 1 d . . .
H42 H 0.1438 -0.0032 -0.5693 0.062 Uiso 1 1 calc R . .
C43 C 0.0569(3) 0.2584(3) -0.5515(3) 0.0379(9) Uani 1 1 d . . .
C44 C -0.0014(4) 0.2000(4) -0.4811(4) 0.0561(13) Uani 1 1 d . . .
H44 H 0.0174 0.1351 -0.4672 0.067 Uiso 1 1 calc R . .
C45 C -0.0863(5) 0.2371(5) -0.4323(5) 0.0686(17) Uani 1 1 d . . .
H45 H -0.1239 0.1977 -0.3851 0.082 Uiso 1 1 calc R . .
C46 C -0.1157(4) 0.3333(5) -0.4533(5) 0.0671(17) Uani 1 1 d . . .
H46 H -0.1735 0.3583 -0.4209 0.081 Uiso 1 1 calc R . .
C47 C -0.0599(4) 0.3908(5) -0.5212(4) 0.0589(14) Uani 1 1 d . . .
H47 H -0.0802 0.4551 -0.5358 0.071 Uiso 1 1 calc R . .
C48 C 0.0269(4) 0.3550(4) -0.5693(4) 0.0472(11) Uani 1 1 d . . .
H48 H 0.0656 0.3962 -0.6141 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.6795(3) -0.1570(3) 0.1051(2) 0.1394(10) Uani 1 1 d U . .
Cl2 Cl 0.7524(3) 0.0477(3) 0.0862(3) 0.1515(11) Uani 1 1 d U . .
Cl3 Cl 0.8615(3) 0.6013(3) 0.2509(3) 0.1500(11) Uani 1 1 d U . .
Cl4 Cl 0.8945(2) 0.8071(2) 0.2684(2) 0.1261(9) Uani 1 1 d U . .
Cl5 Cl 0.54847(16) 0.68369(16) -0.67801(14) 0.0886(5) Uani 1 1 d U . .
Cl6 Cl 0.41802(17) 0.76446(15) -0.52736(15) 0.0931(6) Uani 1 1 d U . .
C49 C 0.6990(10) -0.0483(9) 0.1570(9) 0.139(4) Uani 1 1 d U . .
H49A H 0.6350 -0.0262 0.1870 0.167 Uiso 1 1 calc R . .
H49B H 0.7405 -0.0638 0.2069 0.167 Uiso 1 1 calc R . .
C50 C 0.8573(9) 0.6903(8) 0.3247(8) 0.124(3) Uani 1 1 d U . .
H50A H 0.9002 0.6724 0.3729 0.149 Uiso 1 1 calc R . .
H50B H 0.7896 0.6955 0.3563 0.149 Uiso 1 1 calc R . .
C51 C 0.4821(5) 0.6588(5) -0.5647(5) 0.0671(16) Uani 1 1 d . . .
H51A H 0.4350 0.6060 -0.5664 0.081 Uiso 1 1 calc R . .
H51B H 0.5281 0.6376 -0.5202 0.081 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4584(9) . ?
Cu1 P3 2.2898(14) . ?
Cu1 P2 2.2928(13) . ?
Cu1 P1 2.3006(13) . ?
S1 C4 1.714(5) . ?
S1 C1 1.715(5) . ?
P1 C2 1.825(4) . ?
P1 C13 1.826(4) . ?
P1 C7 1.829(4) . ?
P2 C3 1.815(4) . ?
P2 C19 1.823(4) . ?
P2 C25 1.827(4) . ?
P3 C43 1.820(5) . ?
P3 C37 1.829(4) . ?
P3 C31 1.832(4) . ?
C1 C2 1.379(6) . ?
C1 C5 1.494(7) . ?
C2 C3 1.446(6) . ?
C3 C4 1.380(6) . ?
C4 C6 1.494(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.386(6) . ?
C7 C12 1.396(6) . ?
C8 C9 1.379(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.386(6) . ?
C13 C14 1.387(7) . ?
C14 C15 1.392(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.387(7) . ?
C19 C24 1.391(7) . ?
C20 C21 1.397(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.381(6) . ?
C25 C26 1.393(6) . ?
C26 C27 1.380(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.352(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.365(7) . ?
C31 C32 1.378(7) . ?
C32 C33 1.387(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.351(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.385(6) . ?
C37 C42 1.397(6) . ?
C38 C39 1.390(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.385(7) . ?
C43 C44 1.399(7) . ?
C44 C45 1.375(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.355(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.384(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
Cl1 C49 1.740(12) . ?
Cl2 C49 1.700(13) . ?
Cl3 C50 1.659(11) . ?
Cl4 C50 1.775(11) . ?
Cl5 C51 1.757(7) . ?
Cl6 C51 1.751(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

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
P3 Cu1 P2 115.42(5) . . ?
P3 Cu1 P1 118.34(5) . . ?
P2 Cu1 P1 90.78(5) . . ?
P3 Cu1 Br1 103.98(4) . . ?
P2 Cu1 Br1 113.95(4) . . ?
P1 Cu1 Br1 114.70(4) . . ?
C4 S1 C1 93.7(2) . . ?
C2 P1 C13 105.4(2) . . ?
C2 P1 C7 105.70(19) . . ?
C13 P1 C7 103.3(2) . . ?
C2 P1 Cu1 104.56(14) . . ?
C13 P1 Cu1 115.34(15) . . ?
C7 P1 Cu1 121.19(14) . . ?
C3 P2 C19 105.3(2) . . ?
C3 P2 C25 104.4(2) . . ?
C19 P2 C25 106.8(2) . . ?
C3 P2 Cu1 104.52(13) . . ?
C19 P2 Cu1 116.38(15) . . ?
C25 P2 Cu1 117.98(14) . . ?
C43 P3 C37 103.6(2) . . ?
C43 P3 C31 102.9(2) . . ?
C37 P3 C31 103.1(2) . . ?
C43 P3 Cu1 114.42(15) . . ?
C37 P3 Cu1 113.34(14) . . ?
C31 P3 Cu1 117.82(15) . . ?
C2 C1 C5 130.4(4) . . ?
C2 C1 S1 110.6(3) . . ?
C5 C1 S1 119.0(3) . . ?
C1 C2 C3 112.6(4) . . ?
C1 C2 P1 128.0(3) . . ?
C3 C2 P1 119.4(3) . . ?
C4 C3 C2 112.4(4) . . ?
C4 C3 P2 126.9(3) . . ?
C2 C3 P2 120.7(3) . . ?
C3 C4 C6 130.1(5) . . ?
C3 C4 S1 110.6(3) . . ?
C6 C4 S1 119.2(4) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 P1 124.0(3) . . ?
C12 C7 P1 117.6(3) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 118.6(4) . . ?
C18 C13 P1 117.2(4) . . ?
C14 C13 P1 123.8(3) . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.1(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.5(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.2(6) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 119.1(5) . . ?
C20 C19 P2 121.3(4) . . ?
C24 C19 P2 119.3(4) . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 118.4(4) . . ?
C30 C25 P2 115.6(3) . . ?
C26 C25 P2 126.0(4) . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.8(4) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C36 C31 C32 118.0(5) . . ?
C36 C31 P3 118.9(4) . . ?
C32 C31 P3 123.1(4) . . ?
C31 C32 C33 119.4(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 121.4(8) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.5(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 122.2(5) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C42 118.3(4) . . ?
C38 C37 P3 117.6(3) . . ?
C42 C37 P3 124.0(4) . . ?
C37 C38 C39 120.4(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.6(5) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.0(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C48 C43 C44 117.8(5) . . ?
C48 C43 P3 119.2(4) . . ?
C44 C43 P3 122.9(4) . . ?
C45 C44 C43 120.9(5) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.0(6) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 120.7(5) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
Cl2 C49 Cl1 118.0(7) . . ?
Cl2 C49 H49A 107.8 . . ?
Cl1 C49 H49A 107.8 . . ?
Cl2 C49 H49B 107.8 . . ?
Cl1 C49 H49B 107.8 . . ?
H49A C49 H49B 107.2 . . ?
Cl3 C50 Cl4 113.6(7) . . ?
Cl3 C50 H50A 108.8 . . ?
Cl4 C50 H50A 108.8 . . ?
Cl3 C50 H50B 108.8 . . ?
Cl4 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
Cl6 C51 Cl5 110.2(3) . . ?
Cl6 C51 H51A 109.6 . . ?
Cl5 C51 H51A 109.6 . . ?
Cl6 C51 H51B 109.6 . . ?
Cl5 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_wq10s2cl1
_database_code_depnum_ccdc_archive 'CCDC 1812395'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H41 Cl Cu P3 S'
_chemical_formula_weight         841.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.569(2)
_cell_length_b                   22.220(4)
_cell_length_c                   17.811(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.19(3)
_cell_angle_gamma                90.00
_cell_volume                     4166.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26740
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.435

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  IP
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39318
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.44
_reflns_number_total             9465
_reflns_number_gt                7486
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0382P)²+1.1966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9465
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C -0.0564(3) 0.08478(10) 0.51206(12) 0.0567(6) Uani 1 1 d . . .
H6A H -0.1355 0.0737 0.4848 0.085 Uiso 1 1 calc R . .
H6B H -0.0690 0.0905 0.5643 0.085 Uiso 1 1 calc R . .
H6C H 0.0048 0.0534 0.5074 0.085 Uiso 1 1 calc R . .
Cu1 Cu -0.03685(2) 0.183019(10) 0.227493(12) 0.03496(7) Uani 1 1 d . . .
P3 P 0.05136(5) 0.17112(2) 0.11675(3) 0.03284(11) Uani 1 1 d . . .
P2 P -0.01683(5) 0.11350(2) 0.32180(3) 0.03292(11) Uani 1 1 d . . .
S1 S 0.04206(6) 0.19902(3) 0.54159(3) 0.04733(14) Uani 1 1 d . . .
P1 P 0.05207(5) 0.25507(2) 0.30949(2) 0.03102(11) Uani 1 1 d . . .
Cl1 Cl -0.24949(5) 0.20156(3) 0.19746(3) 0.05409(15) Uani 1 1 d . . .
C3 C 0.05054(18) 0.21973(8) 0.40172(9) 0.0323(4) Uani 1 1 d . . .
C7 C -0.0277(2) 0.32733(9) 0.32077(10) 0.0385(4) Uani 1 1 d . . .
C25 C -0.1472(2) 0.06100(9) 0.33450(10) 0.0403(4) Uani 1 1 d . . .
C8 C 0.0340(2) 0.38230(9) 0.32673(13) 0.0522(5) Uani 1 1 d . . .
H8 H 0.1218 0.3839 0.3261 0.063 Uiso 1 1 calc R . .
C19 C 0.21685(18) 0.27370(9) 0.29829(10) 0.0358(4) Uani 1 1 d . . .
C5 C -0.0089(2) 0.14217(9) 0.48032(10) 0.0400(4) Uani 1 1 d . . .
C4 C 0.00349(18) 0.15886(8) 0.40733(10) 0.0328(4) Uani 1 1 d . . .
C31 C 0.21353(18) 0.14202(8) 0.11674(10) 0.0359(4) Uani 1 1 d . . .
C13 C 0.12054(18) 0.06308(8) 0.33070(11) 0.0370(4) Uani 1 1 d . . .
C37 C 0.0559(2) 0.24337(9) 0.06743(10) 0.0388(4) Uani 1 1 d . . .
C20 C 0.2425(2) 0.30657(10) 0.23455(12) 0.0480(5) Uani 1 1 d . . .
H20 H 0.1759 0.3233 0.2038 0.058 Uiso 1 1 calc R . .
C2 C 0.07893(19) 0.24668(9) 0.47053(10) 0.0377(4) Uani 1 1 d . . .
C45 C -0.0984(2) 0.09173(11) -0.08042(12) 0.0570(6) Uani 1 1 d . . .
H45 H -0.0931 0.0966 -0.1319 0.068 Uiso 1 1 calc R . .
C12 C -0.1586(2) 0.32614(11) 0.32277(15) 0.0585(6) Uani 1 1 d . . .
H12 H -0.2020 0.2897 0.3186 0.070 Uiso 1 1 calc R . .
C44 C -0.0334(2) 0.13045(10) -0.02989(11) 0.0449(5) Uani 1 1 d . . .
H44 H 0.0150 0.1614 -0.0478 0.054 Uiso 1 1 calc R . .
C1 C 0.1324(2) 0.30763(10) 0.48977(12) 0.0526(6) Uani 1 1 d . . .
H1A H 0.1989 0.3165 0.4582 0.079 Uiso 1 1 calc R . .
H1B H 0.1661 0.3083 0.5416 0.079 Uiso 1 1 calc R . .
H1C H 0.0664 0.3373 0.4818 0.079 Uiso 1 1 calc R . .
C14 C 0.1996(2) 0.05504(10) 0.39577(12) 0.0475(5) Uani 1 1 d . . .
H14 H 0.1908 0.0796 0.4373 0.057 Uiso 1 1 calc R . .
C24 C 0.3184(2) 0.24883(10) 0.34283(12) 0.0469(5) Uani 1 1 d . . .
H24 H 0.3039 0.2272 0.3859 0.056 Uiso 1 1 calc R . .
C32 C 0.2964(2) 0.15147(11) 0.17998(13) 0.0552(6) Uani 1 1 d . . .
H32 H 0.2673 0.1704 0.2217 0.066 Uiso 1 1 calc R . .
C43 C -0.03912(18) 0.12389(8) 0.04715(10) 0.0360(4) Uani 1 1 d . . .
C23 C 0.4421(2) 0.25629(12) 0.32293(15) 0.0626(7) Uani 1 1 d . . .
H23 H 0.5096 0.2391 0.3525 0.075 Uiso 1 1 calc R . .
C34 C 0.4659(2) 0.10426(10) 0.12272(15) 0.0573(6) Uani 1 1 d . . .
H34 H 0.5504 0.0922 0.1244 0.069 Uiso 1 1 calc R . .
C42 C -0.0503(2) 0.28008(10) 0.06898(13) 0.0551(6) Uani 1 1 d . . .
H42 H -0.1190 0.2673 0.0940 0.066 Uiso 1 1 calc R . .
C33 C 0.4213(2) 0.13349(12) 0.18260(15) 0.0646(7) Uani 1 1 d . . .
H33 H 0.4759 0.1413 0.2254 0.078 Uiso 1 1 calc R . .
C35 C 0.3844(2) 0.09306(12) 0.06039(16) 0.0657(7) Uani 1 1 d . . .
H35 H 0.4132 0.0724 0.0198 0.079 Uiso 1 1 calc R . .
C26 C -0.1288(2) -0.00017(10) 0.34547(14) 0.0577(6) Uani 1 1 d . . .
H26 H -0.0475 -0.0162 0.3456 0.069 Uiso 1 1 calc R . .
C21 C 0.3657(3) 0.31445(12) 0.21689(15) 0.0641(7) Uani 1 1 d . . .
H21 H 0.3815 0.3375 0.1751 0.077 Uiso 1 1 calc R . .
C39 C 0.1521(3) 0.31905(13) -0.00465(18) 0.0777(9) Uani 1 1 d . . .
H39 H 0.2206 0.3323 -0.0296 0.093 Uiso 1 1 calc R . .
C38 C 0.1576(2) 0.26306(11) 0.03042(13) 0.0561(6) Uani 1 1 d . . .
H38 H 0.2293 0.2390 0.0290 0.067 Uiso 1 1 calc R . .
C15 C 0.2921(2) 0.01070(12) 0.39977(15) 0.0620(6) Uani 1 1 d . . .
H15 H 0.3448 0.0055 0.4440 0.074 Uiso 1 1 calc R . .
C36 C 0.2599(2) 0.11196(11) 0.05686(13) 0.0550(6) Uani 1 1 d . . .
H36 H 0.2062 0.1044 0.0136 0.066 Uiso 1 1 calc R . .
C46 C -0.1706(3) 0.04639(12) -0.05491(14) 0.0668(7) Uani 1 1 d . . .
H46 H -0.2134 0.0200 -0.0888 0.080 Uiso 1 1 calc R . .
C48 C -0.1146(2) 0.07845(10) 0.07248(12) 0.0528(6) Uani 1 1 d . . .
H48 H -0.1216 0.0738 0.1238 0.063 Uiso 1 1 calc R . .
C10 C -0.1627(3) 0.43324(13) 0.33559(15) 0.0745(8) Uani 1 1 d . . .
H10 H -0.2081 0.4687 0.3400 0.089 Uiso 1 1 calc R . .
C40 C 0.0475(3) 0.35468(12) -0.00286(17) 0.0811(9) Uani 1 1 d . . .
H40 H 0.0452 0.3921 -0.0264 0.097 Uiso 1 1 calc R . .
C11 C -0.2248(3) 0.37911(14) 0.33102(17) 0.0775(8) Uani 1 1 d . . .
H11 H -0.3123 0.3779 0.3335 0.093 Uiso 1 1 calc R . .
C30 C -0.2702(2) 0.08344(11) 0.33073(12) 0.0524(5) Uani 1 1 d . . .
H30 H -0.2851 0.1241 0.3213 0.063 Uiso 1 1 calc R . .
C18 C 0.1401(2) 0.02761(11) 0.26834(13) 0.0554(6) Uani 1 1 d . . .
H18 H 0.0908 0.0338 0.2231 0.067 Uiso 1 1 calc R . .
C47 C -0.1795(3) 0.03999(12) 0.02148(14) 0.0703(8) Uani 1 1 d . . .
H47 H -0.2297 0.0095 0.0389 0.084 Uiso 1 1 calc R . .
C29 C -0.3707(2) 0.04516(14) 0.34110(15) 0.0697(7) Uani 1 1 d . . .
H29 H -0.4530 0.0603 0.3387 0.084 Uiso 1 1 calc R . .
C22 C 0.4650(3) 0.28887(13) 0.26000(16) 0.0693(8) Uani 1 1 d . . .
H22 H 0.5476 0.2935 0.2468 0.083 Uiso 1 1 calc R . .
C9 C -0.0342(3) 0.43509(11) 0.33367(15) 0.0694(8) Uani 1 1 d . . .
H9 H 0.0079 0.4719 0.3370 0.083 Uiso 1 1 calc R . .
C27 C -0.2299(3) -0.03787(12) 0.35629(17) 0.0747(8) Uani 1 1 d . . .
H27 H -0.2161 -0.0788 0.3645 0.090 Uiso 1 1 calc R . .
C17 C 0.2321(3) -0.01676(12) 0.27304(16) 0.0676(7) Uani 1 1 d . . .
H17 H 0.2433 -0.0406 0.2313 0.081 Uiso 1 1 calc R . .
C41 C -0.0546(3) 0.33565(12) 0.03345(16) 0.0740(8) Uani 1 1 d . . .
H41 H -0.1262 0.3599 0.0342 0.089 Uiso 1 1 calc R . .
C28 C -0.3493(3) -0.01512(14) 0.35487(16) 0.0771(8) Uani 1 1 d . . .
H28 H -0.4168 -0.0403 0.3632 0.092 Uiso 1 1 calc R . .
C16 C 0.3062(2) -0.02563(11) 0.33863(17) 0.0648(7) Uani 1 1 d . . .
H16 H 0.3664 -0.0563 0.3421 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 C5 1.500(3) . ?
Cu1 P3 2.2722(7) . ?
Cu1 P2 2.2778(6) . ?
Cu1 Cl1 2.2999(8) . ?
Cu1 P1 2.3090(7) . ?
P3 C43 1.8271(19) . ?
P3 C31 1.832(2) . ?
P3 C37 1.833(2) . ?
P2 C4 1.8231(18) . ?
P2 C13 1.829(2) . ?
P2 C25 1.835(2) . ?
S1 C2 1.7217(19) . ?
S1 C5 1.723(2) . ?
P1 C19 1.819(2) . ?
P1 C3 1.8221(17) . ?
P1 C7 1.833(2) . ?
C3 C2 1.373(3) . ?
C3 C4 1.448(3) . ?
C7 C8 1.384(3) . ?
C7 C12 1.388(3) . ?
C25 C26 1.384(3) . ?
C25 C30 1.388(3) . ?
C8 C9 1.388(3) . ?
C19 C24 1.391(3) . ?
C19 C20 1.397(3) . ?
C5 C4 1.369(2) . ?
C31 C32 1.379(3) . ?
C31 C36 1.385(3) . ?
C13 C14 1.378(3) . ?
C13 C18 1.393(3) . ?
C37 C38 1.381(3) . ?
C37 C42 1.390(3) . ?
C20 C21 1.378(3) . ?
C2 C1 1.495(3) . ?
C45 C46 1.366(3) . ?
C45 C44 1.382(3) . ?
C12 C11 1.383(3) . ?
C44 C43 1.387(3) . ?
C14 C15 1.385(3) . ?
C24 C23 1.394(3) . ?
C32 C33 1.376(3) . ?
C43 C48 1.388(3) . ?
C23 C22 1.374(4) . ?
C34 C35 1.365(4) . ?
C34 C33 1.369(3) . ?
C42 C41 1.386(3) . ?
C35 C36 1.377(3) . ?
C26 C27 1.385(3) . ?
C21 C22 1.367(4) . ?
C39 C40 1.363(4) . ?
C39 C38 1.391(3) . ?
C15 C16 1.374(4) . ?
C46 C47 1.380(3) . ?
C48 C47 1.383(3) . ?
C10 C9 1.362(4) . ?
C10 C11 1.369(4) . ?
C40 C41 1.374(4) . ?
C30 C29 1.386(3) . ?
C18 C17 1.382(3) . ?
C29 C28 1.377(4) . ?
C27 C28 1.357(4) . ?
C17 C16 1.361(4) . ?

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
P3 Cu1 P2 122.90(2) . . ?
P3 Cu1 Cl1 106.74(3) . . ?
P2 Cu1 Cl1 108.46(3) . . ?
P3 Cu1 P1 117.02(2) . . ?
P2 Cu1 P1 89.91(3) . . ?
Cl1 Cu1 P1 110.87(3) . . ?
C43 P3 C31 103.27(9) . . ?
C43 P3 C37 102.28(9) . . ?
C31 P3 C37 104.12(9) . . ?
C43 P3 Cu1 115.16(6) . . ?
C31 P3 Cu1 119.90(7) . . ?
C37 P3 Cu1 110.17(6) . . ?
C4 P2 C13 103.50(9) . . ?
C4 P2 C25 106.35(9) . . ?
C13 P2 C25 101.48(9) . . ?
C4 P2 Cu1 103.72(6) . . ?
C13 P2 Cu1 119.96(6) . . ?
C25 P2 Cu1 120.09(7) . . ?
C2 S1 C5 93.66(9) . . ?
C19 P1 C3 106.48(9) . . ?
C19 P1 C7 105.49(9) . . ?
C3 P1 C7 103.71(8) . . ?
C19 P1 Cu1 115.31(6) . . ?
C3 P1 Cu1 103.60(6) . . ?
C7 P1 Cu1 120.79(7) . . ?
C2 C3 C4 113.25(15) . . ?
C2 C3 P1 126.72(14) . . ?
C4 C3 P1 119.73(13) . . ?
C8 C7 C12 118.6(2) . . ?
C8 C7 P1 124.29(17) . . ?
C12 C7 P1 117.11(16) . . ?
C26 C25 C30 118.6(2) . . ?
C26 C25 P2 122.97(17) . . ?
C30 C25 P2 118.43(16) . . ?
C7 C8 C9 120.5(2) . . ?
C24 C19 C20 118.34(19) . . ?
C24 C19 P1 123.00(16) . . ?
C20 C19 P1 117.81(16) . . ?
C4 C5 C6 130.69(19) . . ?
C4 C5 S1 110.59(15) . . ?
C6 C5 S1 118.72(14) . . ?
C5 C4 C3 112.42(16) . . ?
C5 C4 P2 129.00(15) . . ?
C3 C4 P2 118.31(12) . . ?
C32 C31 C36 117.4(2) . . ?
C32 C31 P3 118.12(15) . . ?
C36 C31 P3 124.51(16) . . ?
C14 C13 C18 118.35(19) . . ?
C14 C13 P2 124.66(15) . . ?
C18 C13 P2 116.83(16) . . ?
C38 C37 C42 119.2(2) . . ?
C38 C37 P3 124.16(17) . . ?
C42 C37 P3 116.63(16) . . ?
C21 C20 C19 120.6(2) . . ?
C3 C2 C1 130.33(17) . . ?
C3 C2 S1 110.02(14) . . ?
C1 C2 S1 119.65(14) . . ?
C46 C45 C44 120.2(2) . . ?
C11 C12 C7 120.1(2) . . ?
C45 C44 C43 121.0(2) . . ?
C13 C14 C15 120.5(2) . . ?
C19 C24 C23 120.0(2) . . ?
C33 C32 C31 121.3(2) . . ?
C44 C43 C48 118.44(18) . . ?
C44 C43 P3 122.96(15) . . ?
C48 C43 P3 118.59(14) . . ?
C22 C23 C24 120.6(2) . . ?
C35 C34 C33 118.9(2) . . ?
C41 C42 C37 120.5(2) . . ?
C34 C33 C32 120.6(2) . . ?
C34 C35 C36 120.8(2) . . ?
C25 C26 C27 120.9(2) . . ?
C22 C21 C20 120.8(2) . . ?
C40 C39 C38 120.6(3) . . ?
C37 C38 C39 119.7(2) . . ?
C16 C15 C14 120.3(2) . . ?
C35 C36 C31 121.0(2) . . ?
C45 C46 C47 119.6(2) . . ?
C47 C48 C43 120.1(2) . . ?
C9 C10 C11 119.9(2) . . ?
C39 C40 C41 120.4(2) . . ?
C10 C11 C12 120.6(3) . . ?
C29 C30 C25 119.9(2) . . ?
C17 C18 C13 120.7(2) . . ?
C46 C47 C48 120.7(2) . . ?
C28 C29 C30 120.3(3) . . ?
C21 C22 C23 119.6(2) . . ?
C10 C9 C8 120.3(3) . . ?
C28 C27 C26 120.0(3) . . ?
C16 C17 C18 120.2(2) . . ?
C40 C41 C42 119.6(3) . . ?
C27 C28 C29 120.2(2) . . ?
C17 C16 C15 120.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_sad_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1571138'
_audit_update_record             
;
2017-08-27 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H47 Cl6 Cu I P3 S'
_chemical_formula_sum            'C51 H47 Cl6 Cu I P3 S'
_chemical_formula_weight         1188.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.619(3)
_cell_length_b                   13.693(3)
_cell_length_c                   14.331(3)
_cell_angle_alpha                85.22(3)
_cell_angle_beta                 82.56(3)
_cell_angle_gamma                89.30(3)
_cell_volume                     2640.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11872
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.46

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4731
_exptl_absorpt_correction_T_max  0.5432
_exptl_absorpt_process_details   Process-auto

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25539
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.46
_reflns_number_total             11872
_reflns_number_gt                10034
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0686P)²+4.5504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11872
_refine_ls_number_parameters     562
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.293731(19) 0.435196(18) -0.553194(17) 0.03873(9) Uani 1 1 d . . .
Cu1 Cu 0.27451(3) 0.32562(3) -0.69177(3) 0.02815(11) Uani 1 1 d . . .
S1 S 0.45758(9) 0.39851(9) -1.06615(7) 0.0484(3) Uani 1 1 d . . .
P1 P 0.42161(6) 0.27753(6) -0.77405(6) 0.02703(18) Uani 1 1 d . . .
P2 P 0.23349(6) 0.41442(7) -0.82399(6) 0.02965(19) Uani 1 1 d . . .
P3 P 0.16461(6) 0.20690(7) -0.62384(6) 0.02978(19) Uani 1 1 d . . .
C1 C 0.4921(3) 0.3314(3) -0.9693(3) 0.0385(8) Uani 1 1 d . . .
C2 C 0.4206(3) 0.3359(2) -0.8928(2) 0.0301(7) Uani 1 1 d . . .
C3 C 0.3366(3) 0.3952(3) -0.9143(2) 0.0317(7) Uani 1 1 d . . .
C4 C 0.3468(3) 0.4336(3) -1.0071(3) 0.0401(8) Uani 1 1 d . . .
C5 C 0.5885(3) 0.2769(4) -0.9791(3) 0.0556(12) Uani 1 1 d . . .
H5A H 0.6211 0.2888 -1.0425 0.083 Uiso 1 1 calc R . .
H5B H 0.5763 0.2080 -0.9653 0.083 Uiso 1 1 calc R . .
H5C H 0.6299 0.2991 -0.9358 0.083 Uiso 1 1 calc R . .
C6 C 0.2767(4) 0.4958(4) -1.0593(3) 0.0585(12) Uani 1 1 d . . .
H6A H 0.3056 0.5099 -1.1237 0.088 Uiso 1 1 calc R . .
H6B H 0.2642 0.5560 -1.0299 0.088 Uiso 1 1 calc R . .
H6C H 0.2156 0.4612 -1.0577 0.088 Uiso 1 1 calc R . .
C7 C 0.5415(3) 0.3091(3) -0.7394(2) 0.0319(7) Uani 1 1 d . . .
C8 C 0.6225(3) 0.2460(3) -0.7419(3) 0.0431(9) Uani 1 1 d . . .
H8 H 0.6183 0.1845 -0.7643 0.052 Uiso 1 1 calc R . .
C9 C 0.7095(3) 0.2744(4) -0.7113(4) 0.0534(11) Uani 1 1 d . . .
H9 H 0.7635 0.2321 -0.7140 0.064 Uiso 1 1 calc R . .
C10 C 0.7165(3) 0.3640(4) -0.6773(3) 0.0565(12) Uani 1 1 d . . .
H10 H 0.7749 0.3819 -0.6560 0.068 Uiso 1 1 calc R . .
C11 C 0.6378(3) 0.4276(4) -0.6744(3) 0.0511(11) Uani 1 1 d . . .
H11 H 0.6432 0.4890 -0.6521 0.061 Uiso 1 1 calc R . .
C12 C 0.5500(3) 0.4004(3) -0.7047(3) 0.0421(9) Uani 1 1 d . . .
H12 H 0.4965 0.4433 -0.7018 0.051 Uiso 1 1 calc R . .
C13 C 0.4318(3) 0.1462(3) -0.7885(3) 0.0342(8) Uani 1 1 d . . .
C14 C 0.4211(3) 0.1055(3) -0.8713(3) 0.0464(10) Uani 1 1 d . . .
H14 H 0.4149 0.1461 -0.9256 0.056 Uiso 1 1 calc R . .
C15 C 0.4194(4) 0.0046(4) -0.8748(5) 0.0671(15) Uani 1 1 d . . .
H15 H 0.4124 -0.0219 -0.9312 0.081 Uiso 1 1 calc R . .
C16 C 0.4282(4) -0.0559(4) -0.7955(6) 0.0774(19) Uani 1 1 d . . .
H16 H 0.4272 -0.1235 -0.7979 0.093 Uiso 1 1 calc R . .
C17 C 0.4385(4) -0.0163(4) -0.7114(5) 0.0690(16) Uani 1 1 d . . .
H17 H 0.4449 -0.0574 -0.6575 0.083 Uiso 1 1 calc R . .
C18 C 0.4395(3) 0.0842(3) -0.7076(3) 0.0475(10) Uani 1 1 d . . .
H18 H 0.4453 0.1105 -0.6509 0.057 Uiso 1 1 calc R . .
C19 C 0.1237(3) 0.3737(3) -0.8705(3) 0.0391(8) Uani 1 1 d . . .
C20 C 0.1300(4) 0.3087(4) -0.9397(4) 0.0589(12) Uani 1 1 d . . .
H20 H 0.1916 0.2894 -0.9681 0.071 Uiso 1 1 calc R . .
C21 C 0.0439(5) 0.2717(5) -0.9670(5) 0.0817(18) Uani 1 1 d . . .
H21 H 0.0481 0.2284 -1.0141 0.098 Uiso 1 1 calc R . .
C22 C -0.0471(4) 0.2994(5) -0.9241(5) 0.0792(18) Uani 1 1 d . . .
H22 H -0.1042 0.2741 -0.9419 0.095 Uiso 1 1 calc R . .
C23 C -0.0545(4) 0.3630(5) -0.8563(4) 0.0691(15) Uani 1 1 d . . .
H23 H -0.1166 0.3819 -0.8285 0.083 Uiso 1 1 calc R . .
C24 C 0.0303(3) 0.4002(4) -0.8280(3) 0.0536(11) Uani 1 1 d . . .
H24 H 0.0248 0.4429 -0.7804 0.064 Uiso 1 1 calc R . .
C25 C 0.2243(3) 0.5484(3) -0.8229(3) 0.0348(8) Uani 1 1 d . . .
C26 C 0.1509(4) 0.6064(3) -0.8578(3) 0.0518(11) Uani 1 1 d . . .
H26 H 0.1024 0.5785 -0.8872 0.062 Uiso 1 1 calc R . .
C27 C 0.1506(4) 0.7075(4) -0.8484(4) 0.0624(13) Uani 1 1 d . . .
H27 H 0.1007 0.7462 -0.8708 0.075 Uiso 1 1 calc R . .
C28 C 0.2221(4) 0.7500(3) -0.8071(3) 0.0583(13) Uani 1 1 d . . .
H28 H 0.2207 0.8171 -0.8012 0.070 Uiso 1 1 calc R . .
C29 C 0.2962(4) 0.6931(3) -0.7741(3) 0.0513(11) Uani 1 1 d . . .
H29 H 0.3457 0.7219 -0.7467 0.062 Uiso 1 1 calc R . .
C30 C 0.2972(3) 0.5924(3) -0.7818(3) 0.0425(9) Uani 1 1 d . . .
H30 H 0.3472 0.5542 -0.7590 0.051 Uiso 1 1 calc R . .
C31 C 0.1069(3) 0.1326(3) -0.7023(3) 0.0376(8) Uani 1 1 d . . .
C32 C 0.0071(4) 0.1197(6) -0.6976(5) 0.085(2) Uani 1 1 d . . .
H32 H -0.0354 0.1495 -0.6523 0.102 Uiso 1 1 calc R . .
C33 C -0.0315(6) 0.0627(6) -0.7598(6) 0.099(2) Uani 1 1 d U . .
H33 H -0.0997 0.0545 -0.7553 0.119 Uiso 1 1 calc R . .
C34 C 0.0291(5) 0.0188(5) -0.8271(5) 0.0833(19) Uani 1 1 d . . .
H34 H 0.0029 -0.0187 -0.8691 0.100 Uiso 1 1 calc R . .
C35 C 0.1294(5) 0.0307(5) -0.8319(4) 0.0715(16) Uani 1 1 d . . .
H35 H 0.1718 0.0001 -0.8768 0.086 Uiso 1 1 calc R . .
C36 C 0.1674(4) 0.0872(4) -0.7711(4) 0.0623(14) Uani 1 1 d . . .
H36 H 0.2356 0.0955 -0.7761 0.075 Uiso 1 1 calc R . .
C37 C 0.2182(3) 0.1148(3) -0.5451(3) 0.0358(8) Uani 1 1 d . . .
C38 C 0.2885(3) 0.1457(3) -0.4926(3) 0.0490(10) Uani 1 1 d . . .
H38 H 0.3063 0.2115 -0.4975 0.059 Uiso 1 1 calc R . .
C39 C 0.3328(4) 0.0788(4) -0.4326(4) 0.0631(13) Uani 1 1 d . . .
H39 H 0.3803 0.1001 -0.3978 0.076 Uiso 1 1 calc R . .
C40 C 0.3070(4) -0.0180(4) -0.4243(4) 0.0637(13) Uani 1 1 d . . .
H40 H 0.3368 -0.0621 -0.3837 0.076 Uiso 1 1 calc R . .
C41 C 0.2370(4) -0.0505(4) -0.4759(4) 0.0641(14) Uani 1 1 d . . .
H41 H 0.2199 -0.1165 -0.4709 0.077 Uiso 1 1 calc R . .
C42 C 0.1923(3) 0.0160(3) -0.5353(3) 0.0492(10) Uani 1 1 d . . .
H42 H 0.1442 -0.0056 -0.5693 0.059 Uiso 1 1 calc R . .
C43 C 0.0576(3) 0.2520(3) -0.5491(3) 0.0352(8) Uani 1 1 d . . .
C44 C 0.0046(3) 0.1933(3) -0.4767(3) 0.0507(11) Uani 1 1 d . . .
H44 H 0.0252 0.1294 -0.4624 0.061 Uiso 1 1 calc R . .
C45 C -0.0795(4) 0.2303(4) -0.4254(4) 0.0628(14) Uani 1 1 d . . .
H45 H -0.1145 0.1911 -0.3765 0.075 Uiso 1 1 calc R . .
C46 C -0.1112(4) 0.3241(4) -0.4462(4) 0.0641(14) Uani 1 1 d . . .
H46 H -0.1683 0.3474 -0.4124 0.077 Uiso 1 1 calc R . .
C47 C -0.0588(3) 0.3837(4) -0.5169(4) 0.0566(12) Uani 1 1 d . . .
H47 H -0.0800 0.4475 -0.5304 0.068 Uiso 1 1 calc R . .
C48 C 0.0265(3) 0.3478(3) -0.5684(3) 0.0433(9) Uani 1 1 d . . .
H48 H 0.0624 0.3883 -0.6158 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.6797(3) -0.1523(3) 0.1010(2) 0.1572(12) Uani 1 1 d U . .
Cl2 Cl 0.7519(3) 0.0499(3) 0.0880(3) 0.1702(13) Uani 1 1 d U . .
Cl3 Cl 0.8630(2) 0.5976(2) 0.2503(2) 0.1617(13) Uani 1 1 d U . .
Cl4 Cl 0.8899(2) 0.80482(19) 0.26167(19) 0.1330(9) Uani 1 1 d U . .
Cl5 Cl 0.54847(17) 0.69129(15) -0.68052(14) 0.1067(5) Uani 1 1 d U . .
Cl6 Cl 0.41634(17) 0.76623(15) -0.53121(14) 0.1067(5) Uani 1 1 d U . .
C49 C 0.6941(8) -0.0473(8) 0.1567(8) 0.136(3) Uani 1 1 d U . .
H49A H 0.6290 -0.0258 0.1833 0.163 Uiso 1 1 calc R . .
H49B H 0.7315 -0.0641 0.2090 0.163 Uiso 1 1 calc R . .
C50 C 0.8583(8) 0.6908(7) 0.3180(7) 0.125(3) Uani 1 1 d U . .
H50A H 0.9019 0.6760 0.3657 0.151 Uiso 1 1 calc R . .
H50B H 0.7915 0.6948 0.3505 0.151 Uiso 1 1 calc R . .
C51 C 0.4812(5) 0.6652(4) -0.5698(5) 0.0738(16) Uani 1 1 d . . .
H51A H 0.4352 0.6123 -0.5728 0.089 Uiso 1 1 calc R . .
H51B H 0.5260 0.6433 -0.5250 0.089 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6276(9) . ?
Cu1 P3 2.2910(12) . ?
Cu1 P2 2.2922(12) . ?
Cu1 P1 2.3070(12) . ?
S1 C1 1.714(4) . ?
S1 C4 1.716(4) . ?
P1 C2 1.820(4) . ?
P1 C13 1.829(4) . ?
P1 C7 1.834(4) . ?
P2 C3 1.815(4) . ?
P2 C19 1.825(4) . ?
P2 C25 1.838(4) . ?
P3 C43 1.826(4) . ?
P3 C37 1.830(4) . ?
P3 C31 1.831(4) . ?
C1 C2 1.374(5) . ?
C1 C5 1.499(6) . ?
C2 C3 1.445(5) . ?
C3 C4 1.379(5) . ?
C4 C6 1.502(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.392(5) . ?
C7 C12 1.395(5) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.378(6) . ?
C13 C18 1.392(6) . ?
C14 C15 1.386(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.381(7) . ?
C19 C24 1.395(6) . ?
C20 C21 1.397(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.386(6) . ?
C25 C26 1.387(6) . ?
C26 C27 1.402(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.364(6) . ?
C31 C36 1.385(6) . ?
C32 C33 1.388(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.381(6) . ?
C37 C42 1.394(5) . ?
C38 C39 1.390(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.367(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.388(5) . ?
C43 C48 1.391(6) . ?
C44 C45 1.393(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.375(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.400(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
Cl1 C49 1.727(11) . ?
Cl2 C49 1.723(11) . ?
Cl3 C50 1.662(10) . ?
Cl4 C50 1.729(10) . ?
Cl5 C51 1.738(7) . ?
Cl6 C51 1.724(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?

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
P3 Cu1 P2 116.51(4) . . ?
P3 Cu1 P1 118.43(4) . . ?
P2 Cu1 P1 90.79(4) . . ?
P3 Cu1 I1 103.73(4) . . ?
P2 Cu1 I1 112.80(3) . . ?
P1 Cu1 I1 114.89(4) . . ?
C1 S1 C4 93.59(18) . . ?
C2 P1 C13 105.22(17) . . ?
C2 P1 C7 105.56(16) . . ?
C13 P1 C7 103.90(17) . . ?
C2 P1 Cu1 104.44(12) . . ?
C13 P1 Cu1 114.86(12) . . ?
C7 P1 Cu1 121.47(12) . . ?
C3 P2 C19 105.59(18) . . ?
C3 P2 C25 104.26(17) . . ?
C19 P2 C25 106.86(18) . . ?
C3 P2 Cu1 104.32(12) . . ?
C19 P2 Cu1 116.05(13) . . ?
C25 P2 Cu1 118.32(13) . . ?
C43 P3 C37 103.35(17) . . ?
C43 P3 C31 102.42(17) . . ?
C37 P3 C31 103.04(18) . . ?
C43 P3 Cu1 114.75(13) . . ?
C37 P3 Cu1 113.64(12) . . ?
C31 P3 Cu1 117.82(13) . . ?
C2 C1 C5 130.4(4) . . ?
C2 C1 S1 110.7(3) . . ?
C5 C1 S1 118.9(3) . . ?
C1 C2 C3 112.6(3) . . ?
C1 C2 P1 127.9(3) . . ?
C3 C2 P1 119.5(2) . . ?
C4 C3 C2 112.4(3) . . ?
C4 C3 P2 126.6(3) . . ?
C2 C3 P2 120.9(3) . . ?
C3 C4 C6 130.0(4) . . ?
C3 C4 S1 110.6(3) . . ?
C6 C4 S1 119.4(3) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 P1 123.9(3) . . ?
C12 C7 P1 117.6(3) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.8(4) . . ?
C14 C13 P1 123.7(3) . . ?
C18 C13 P1 117.0(3) . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 P2 121.7(3) . . ?
C24 C19 P2 119.1(3) . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 119.0(4) . . ?
C30 C25 P2 115.4(3) . . ?
C26 C25 P2 125.5(3) . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.7(4) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C36 117.6(4) . . ?
C32 C31 P3 123.9(3) . . ?
C36 C31 P3 118.5(3) . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 118.9(6) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 121.7(5) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C38 C37 C42 118.5(4) . . ?
C38 C37 P3 117.7(3) . . ?
C42 C37 P3 123.8(3) . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C37 121.1(4) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C44 C43 C48 119.2(4) . . ?
C44 C43 P3 122.5(3) . . ?
C48 C43 P3 118.2(3) . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 119.7(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 120.3(4) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
Cl2 C49 Cl1 116.4(6) . . ?
Cl2 C49 H49A 108.2 . . ?
Cl1 C49 H49A 108.2 . . ?
Cl2 C49 H49B 108.2 . . ?
Cl1 C49 H49B 108.2 . . ?
H49A C49 H49B 107.3 . . ?
Cl3 C50 Cl4 116.6(6) . . ?
Cl3 C50 H50A 108.1 . . ?
Cl4 C50 H50A 108.1 . . ?
Cl3 C50 H50B 108.1 . . ?
Cl4 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
Cl6 C51 Cl5 111.5(3) . . ?
Cl6 C51 H51A 109.3 . . ?
Cl5 C51 H51A 109.3 . . ?
Cl6 C51 H51B 109.3 . . ?
Cl5 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.106
