# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_MeCuS

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H37 Cu P2 S'
_chemical_formula_sum            'C40 H37 Cu P2 S'
_chemical_formula_weight         675.24

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.8776(1)
_cell_length_b                   13.0996(2)
_cell_length_c                   13.2500(2)
_cell_angle_alpha                82.1651(7)
_cell_angle_beta                 76.9886(9)
_cell_angle_gamma                66.0524(8)
_cell_volume                     1679.05(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    27037
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      30.22

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87652
_exptl_absorpt_correction_T_max  0.88422
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 [c.f. R.H. Blessing, Acta Cryst. (1995), A51, 33-38]
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27037
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         30.22
_reflns_number_total             9883
_reflns_number_gt                8531
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    SIR2004
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0277P)^2^+0.6856P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9883
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Cu1 Cu 0.296233(16) 0.389654(13) 0.266231(13) 0.01457(5) Uani 1 1 d . . .
S1 S 0.22939(4) 0.56822(3) 0.27689(3) 0.01709(7) Uani 1 1 d . . .
P1 P 0.32403(3) 0.26136(3) 0.15799(3) 0.01383(7) Uani 1 1 d . . .
P2 P 0.40102(4) 0.24779(3) 0.37399(3) 0.01436(7) Uani 1 1 d . . .
C1 C 0.48556(14) 0.15014(11) 0.18263(11) 0.0158(3) Uani 1 1 d . . .
C2 C 0.57680(15) 0.07487(12) 0.10808(12) 0.0206(3) Uani 1 1 d . . .
H2 H 0.5570 0.0813 0.0407 0.025 Uiso 1 1 calc R . .
C3 C 0.69638(16) -0.00935(13) 0.13223(13) 0.0243(3) Uani 1 1 d . . .
H3 H 0.7582 -0.0598 0.0812 0.029 Uiso 1 1 calc R . .
C4 C 0.72535(15) -0.01972(13) 0.23069(13) 0.0235(3) Uani 1 1 d . . .
H4 H 0.8060 -0.0783 0.2474 0.028 Uiso 1 1 calc R . .
C5 C 0.63658(14) 0.05543(12) 0.30528(12) 0.0196(3) Uani 1 1 d . . .
H5 H 0.6576 0.0485 0.3723 0.024 Uiso 1 1 calc R . .
C6 C 0.51648(14) 0.14119(11) 0.28170(11) 0.0160(3) Uani 1 1 d . . .
C7 C 0.20555(14) 0.18924(12) 0.19130(11) 0.0170(3) Uani 1 1 d . . .
C8 C 0.07112(15) 0.24208(13) 0.24500(11) 0.0204(3) Uani 1 1 d . . .
C9 C -0.01007(17) 0.17886(15) 0.27398(13) 0.0270(3) Uani 1 1 d . . .
H9 H -0.1007 0.2126 0.3118 0.032 Uiso 1 1 calc R . .
C10 C 0.03893(18) 0.06831(15) 0.24871(13) 0.0295(4) Uani 1 1 d . . .
H10 H -0.0183 0.0275 0.2689 0.035 Uiso 1 1 calc R . .
C11 C 0.17060(18) 0.01712(14) 0.19426(13) 0.0286(4) Uani 1 1 d . . .
H11 H 0.2041 -0.0585 0.1764 0.034 Uiso 1 1 calc R . .
C12 C 0.25304(17) 0.07745(13) 0.16608(12) 0.0224(3) Uani 1 1 d . . .
H12 H 0.3437 0.0424 0.1288 0.027 Uiso 1 1 calc R . .
C13 C 0.01115(16) 0.36260(14) 0.27267(14) 0.0286(3) Uani 1 1 d . . .
H13A H -0.0868 0.3850 0.3016 0.043 Uiso 1 1 calc R . .
H13B H 0.0235 0.4097 0.2103 0.043 Uiso 1 1 calc R . .
H13C H 0.0577 0.3715 0.3242 0.043 Uiso 1 1 calc R . .
C14 C 0.34072(14) 0.29111(11) 0.01842(10) 0.0158(3) Uani 1 1 d . . .
C15 C 0.43581(15) 0.33746(12) -0.03378(12) 0.0204(3) Uani 1 1 d . . .
C16 C 0.43178(17) 0.37512(14) -0.13716(12) 0.0265(3) Uani 1 1 d . . .
H16 H 0.4964 0.4050 -0.1741 0.032 Uiso 1 1 calc R . .
C17 C 0.33561(19) 0.36999(14) -0.18718(12) 0.0291(4) Uani 1 1 d . . .
H17 H 0.3343 0.3971 -0.2573 0.035 Uiso 1 1 calc R . .
C18 C 0.24149(18) 0.32563(14) -0.13564(12) 0.0269(3) Uani 1 1 d . . .
H18 H 0.1753 0.3224 -0.1699 0.032 Uiso 1 1 calc R . .
C19 C 0.24472(15) 0.28566(12) -0.03287(11) 0.0203(3) Uani 1 1 d . . .
H19 H 0.1809 0.2544 0.0027 0.024 Uiso 1 1 calc R . .
C20 C 0.53685(16) 0.35018(15) 0.01954(13) 0.0273(3) Uani 1 1 d . . .
H20A H 0.5828 0.3949 -0.0258 0.041 Uiso 1 1 calc R . .
H20B H 0.6051 0.2762 0.0346 0.041 Uiso 1 1 calc R . .
H20C H 0.4885 0.3877 0.0845 0.041 Uiso 1 1 calc R . .
C21 C 0.27623(14) 0.19234(12) 0.44747(10) 0.0155(3) Uani 1 1 d . . .
C22 C 0.16336(15) 0.26121(12) 0.51714(11) 0.0192(3) Uani 1 1 d . . .
C23 C 0.05932(15) 0.22318(13) 0.56109(12) 0.0233(3) Uani 1 1 d . . .
H23 H -0.0183 0.2690 0.6072 0.028 Uiso 1 1 calc R . .
C24 C 0.06638(16) 0.11997(14) 0.53914(12) 0.0238(3) Uani 1 1 d . . .
H24 H -0.0064 0.0966 0.5693 0.029 Uiso 1 1 calc R . .
C25 C 0.17945(15) 0.05129(13) 0.47334(12) 0.0209(3) Uani 1 1 d . . .
H25 H 0.1860 -0.0203 0.4599 0.025 Uiso 1 1 calc R . .
C26 C 0.28336(14) 0.08793(12) 0.42700(11) 0.0170(3) Uani 1 1 d . . .
H26 H 0.3602 0.0414 0.3808 0.020 Uiso 1 1 calc R . .
C27 C 0.15155(16) 0.37297(13) 0.54567(13) 0.0252(3) Uani 1 1 d . . .
H27A H 0.0619 0.4102 0.5893 0.038 Uiso 1 1 calc R . .
H27B H 0.1612 0.4197 0.4824 0.038 Uiso 1 1 calc R . .
H27C H 0.2239 0.3616 0.5838 0.038 Uiso 1 1 calc R . .
C28 C 0.50395(14) 0.24587(12) 0.46601(11) 0.0176(3) Uani 1 1 d . . .
C29 C 0.58898(15) 0.30659(13) 0.44167(13) 0.0237(3) Uani 1 1 d . . .
C30 C 0.65899(17) 0.30911(14) 0.51715(15) 0.0302(4) Uani 1 1 d . . .
H30 H 0.7171 0.3493 0.5018 0.036 Uiso 1 1 calc R . .
C31 C 0.64595(17) 0.25456(14) 0.61363(14) 0.0301(4) Uani 1 1 d . . .
H31 H 0.6942 0.2582 0.6637 0.036 Uiso 1 1 calc R . .
C32 C 0.56276(17) 0.19493(13) 0.63703(13) 0.0258(3) Uani 1 1 d . . .
H32 H 0.5539 0.1571 0.7031 0.031 Uiso 1 1 calc R . .
C33 C 0.49202(15) 0.19049(12) 0.56340(11) 0.0199(3) Uani 1 1 d . . .
H33 H 0.4349 0.1493 0.5795 0.024 Uiso 1 1 calc R . .
C34 C 0.60304(18) 0.36921(17) 0.33803(15) 0.0358(4) Uani 1 1 d . . .
H34A H 0.6693 0.4032 0.3346 0.054 Uiso 1 1 calc R . .
H34B H 0.5140 0.4279 0.3300 0.054 Uiso 1 1 calc R . .
H34C H 0.6350 0.3172 0.2823 0.054 Uiso 1 1 calc R . .
C35 C 0.16328(13) 0.64400(12) 0.16684(11) 0.0160(3) Uani 1 1 d . . .
C36 C 0.11800(15) 0.76066(12) 0.16219(12) 0.0200(3) Uani 1 1 d . . .
H36 H 0.1184 0.7970 0.2194 0.024 Uiso 1 1 calc R . .
C37 C 0.07258(16) 0.82403(13) 0.07514(12) 0.0239(3) Uani 1 1 d . . .
H37 H 0.0422 0.9031 0.0735 0.029 Uiso 1 1 calc R . .
C38 C 0.07107(17) 0.77316(14) -0.00938(13) 0.0268(3) Uani 1 1 d . . .
H38 H 0.0413 0.8167 -0.0693 0.032 Uiso 1 1 calc R . .
C39 C 0.11387(17) 0.65742(14) -0.00519(13) 0.0266(3) Uani 1 1 d . . .
H39 H 0.1125 0.6217 -0.0625 0.032 Uiso 1 1 calc R . .
C40 C 0.15859(15) 0.59361(13) 0.08179(12) 0.0207(3) Uani 1 1 d . . .
H40 H 0.1864 0.5147 0.0838 0.025 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.01413(8) 0.01196(9) 0.01740(9) -0.00139(6) -0.00272(6) -0.00477(6)
S1 0.02057(16) 0.01329(16) 0.01779(16) -0.00137(12) -0.00486(13) -0.00611(13)
P1 0.01335(15) 0.01323(16) 0.01563(16) -0.00149(12) -0.00275(12) -0.00566(12)
P2 0.01382(15) 0.01359(16) 0.01570(16) -0.00120(13) -0.00339(13) -0.00491(13)
C1 0.0140(6) 0.0149(6) 0.0189(6) -0.0016(5) -0.0026(5) -0.0059(5)
C2 0.0202(7) 0.0188(7) 0.0216(7) -0.0049(6) -0.0028(6) -0.0058(6)
C3 0.0194(7) 0.0193(7) 0.0287(8) -0.0076(6) -0.0004(6) -0.0022(6)
C4 0.0175(7) 0.0171(7) 0.0307(8) -0.0028(6) -0.0047(6) -0.0008(5)
C5 0.0177(6) 0.0180(7) 0.0222(7) 0.0000(5) -0.0052(5) -0.0055(5)
C6 0.0144(6) 0.0151(6) 0.0181(6) -0.0008(5) -0.0016(5) -0.0061(5)
C7 0.0195(6) 0.0190(7) 0.0167(6) 0.0030(5) -0.0067(5) -0.0110(5)
C8 0.0184(6) 0.0274(8) 0.0186(7) 0.0031(6) -0.0067(5) -0.0117(6)
C9 0.0240(7) 0.0406(10) 0.0236(8) 0.0066(7) -0.0085(6) -0.0202(7)
C10 0.0361(9) 0.0381(10) 0.0283(8) 0.0140(7) -0.0165(7) -0.0280(8)
C11 0.0397(9) 0.0248(8) 0.0322(9) 0.0074(7) -0.0187(7) -0.0201(7)
C12 0.0273(7) 0.0197(7) 0.0249(7) 0.0017(6) -0.0096(6) -0.0122(6)
C13 0.0163(7) 0.0323(9) 0.0360(9) -0.0088(7) -0.0010(6) -0.0082(6)
C14 0.0169(6) 0.0140(6) 0.0153(6) -0.0018(5) -0.0013(5) -0.0054(5)
C15 0.0196(7) 0.0186(7) 0.0208(7) -0.0032(5) 0.0013(5) -0.0072(5)
C16 0.0295(8) 0.0241(8) 0.0224(7) -0.0001(6) 0.0038(6) -0.0116(7)
C17 0.0389(9) 0.0263(8) 0.0165(7) 0.0007(6) -0.0020(7) -0.0092(7)
C18 0.0328(8) 0.0284(8) 0.0203(7) -0.0013(6) -0.0089(6) -0.0105(7)
C19 0.0227(7) 0.0205(7) 0.0194(7) -0.0010(5) -0.0048(6) -0.0098(6)
C20 0.0230(7) 0.0313(9) 0.0305(8) -0.0004(7) 0.0002(6) -0.0166(7)
C21 0.0147(6) 0.0170(6) 0.0151(6) 0.0012(5) -0.0051(5) -0.0058(5)
C22 0.0178(6) 0.0201(7) 0.0171(6) -0.0006(5) -0.0038(5) -0.0048(5)
C23 0.0183(7) 0.0265(8) 0.0199(7) 0.0013(6) 0.0000(6) -0.0062(6)
C24 0.0204(7) 0.0295(8) 0.0222(7) 0.0051(6) -0.0031(6) -0.0130(6)
C25 0.0231(7) 0.0201(7) 0.0226(7) 0.0037(6) -0.0076(6) -0.0112(6)
C26 0.0178(6) 0.0164(7) 0.0169(6) 0.0014(5) -0.0050(5) -0.0066(5)
C27 0.0236(7) 0.0222(8) 0.0257(8) -0.0073(6) 0.0007(6) -0.0056(6)
C28 0.0154(6) 0.0148(6) 0.0223(7) -0.0041(5) -0.0062(5) -0.0034(5)
C29 0.0192(7) 0.0200(7) 0.0335(8) -0.0009(6) -0.0088(6) -0.0075(6)
C30 0.0239(8) 0.0263(8) 0.0472(10) -0.0046(7) -0.0150(7) -0.0114(6)
C31 0.0283(8) 0.0267(8) 0.0376(9) -0.0108(7) -0.0178(7) -0.0041(7)
C32 0.0281(8) 0.0240(8) 0.0234(7) -0.0055(6) -0.0110(6) -0.0036(6)
C33 0.0204(7) 0.0166(7) 0.0224(7) -0.0033(5) -0.0074(6) -0.0044(5)
C34 0.0284(9) 0.0410(10) 0.0468(11) 0.0161(9) -0.0151(8) -0.0239(8)
C35 0.0122(6) 0.0161(6) 0.0201(6) -0.0002(5) -0.0023(5) -0.0065(5)
C36 0.0219(7) 0.0183(7) 0.0207(7) -0.0020(5) -0.0033(6) -0.0087(6)
C37 0.0249(7) 0.0189(7) 0.0274(8) 0.0036(6) -0.0084(6) -0.0077(6)
C38 0.0265(8) 0.0286(8) 0.0258(8) 0.0052(6) -0.0126(6) -0.0092(6)
C39 0.0266(8) 0.0316(9) 0.0244(8) -0.0042(6) -0.0117(6) -0.0096(7)
C40 0.0195(7) 0.0188(7) 0.0248(7) -0.0037(6) -0.0063(6) -0.0065(5)

_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
Cu1 S1 2.1641(4) . ?
Cu1 P1 2.2410(4) . ?
Cu1 P2 2.2542(4) . ?
S1 C35 1.7683(14) . ?
P1 C14 1.8206(14) . ?
P1 C1 1.8350(14) . ?
P1 C7 1.8350(14) . ?
P2 C28 1.8233(14) . ?
P2 C21 1.8249(14) . ?
P2 C6 1.8366(14) . ?
C1 C2 1.4009(19) . ?
C1 C6 1.4053(19) . ?
C2 C3 1.392(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4011(19) . ?
C5 H5 0.9500 . ?
C7 C12 1.402(2) . ?
C7 C8 1.403(2) . ?
C8 C9 1.403(2) . ?
C8 C13 1.505(2) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.3967(19) . ?
C14 C15 1.411(2) . ?
C15 C16 1.395(2) . ?
C15 C20 1.505(2) . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.3986(19) . ?
C21 C22 1.411(2) . ?
C22 C23 1.396(2) . ?
C22 C27 1.510(2) . ?
C23 C24 1.390(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.398(2) . ?
C28 C29 1.409(2) . ?
C29 C30 1.398(2) . ?
C29 C34 1.511(2) . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.400(2) . ?
C35 C40 1.402(2) . ?
C36 C37 1.388(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 P1 141.888(15) . . ?
S1 Cu1 P2 129.779(15) . . ?
P1 Cu1 P2 87.962(14) . . ?
C35 S1 Cu1 111.99(5) . . ?
C14 P1 C1 107.70(6) . . ?
C14 P1 C7 105.19(6) . . ?
C1 P1 C7 102.09(6) . . ?
C14 P1 Cu1 121.62(5) . . ?
C1 P1 Cu1 101.21(5) . . ?
C7 P1 Cu1 116.86(5) . . ?
C28 P2 C21 105.37(6) . . ?
C28 P2 C6 105.39(6) . . ?
C21 P2 C6 105.53(6) . . ?
C28 P2 Cu1 128.65(5) . . ?
C21 P2 Cu1 108.51(4) . . ?
C6 P2 Cu1 101.35(5) . . ?
C2 C1 C6 119.56(13) . . ?
C2 C1 P1 123.06(11) . . ?
C6 C1 P1 117.38(10) . . ?
C3 C2 C1 120.35(14) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.08(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.27(14) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.22(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.50(13) . . ?
C5 C6 P2 122.19(11) . . ?
C1 C6 P2 118.24(10) . . ?
C12 C7 C8 119.68(13) . . ?
C12 C7 P1 118.86(11) . . ?
C8 C7 P1 121.41(11) . . ?
C7 C8 C9 117.96(15) . . ?
C7 C8 C13 122.99(13) . . ?
C9 C8 C13 119.05(14) . . ?
C10 C9 C8 121.48(16) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 120.37(15) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.12(16) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C7 121.37(15) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.03(13) . . ?
C19 C14 P1 119.64(11) . . ?
C15 C14 P1 119.46(11) . . ?
C16 C15 C14 118.06(14) . . ?
C16 C15 C20 119.87(14) . . ?
C14 C15 C20 122.04(13) . . ?
C17 C16 C15 121.47(15) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.43(15) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.27(15) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C14 120.72(14) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.91(13) . . ?
C26 C21 P2 120.63(11) . . ?
C22 C21 P2 119.09(11) . . ?
C23 C22 C21 117.97(14) . . ?
C23 C22 C27 119.34(13) . . ?
C21 C22 C27 122.69(13) . . ?
C24 C23 C22 121.69(14) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 120.02(14) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.49(14) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 120.88(13) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 119.76(13) . . ?
C33 C28 P2 120.21(11) . . ?
C29 C28 P2 119.89(11) . . ?
C30 C29 C28 118.06(15) . . ?
C30 C29 C34 120.43(15) . . ?
C28 C29 C34 121.50(14) . . ?
C31 C30 C29 121.81(15) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C30 119.93(15) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.66(15) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 120.79(14) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 117.89(13) . . ?
C36 C35 S1 118.37(11) . . ?
C40 C35 S1 123.69(11) . . ?
C37 C36 C35 120.92(14) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 120.70(15) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 118.98(14) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 120.63(14) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C35 120.85(14) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Cu1 S1 C35 5.19(6) . . . . ?
P2 Cu1 S1 C35 175.71(5) . . . . ?
S1 Cu1 P1 C14 21.44(6) . . . . ?
P2 Cu1 P1 C14 -151.29(5) . . . . ?
S1 Cu1 P1 C1 140.51(5) . . . . ?
P2 Cu1 P1 C1 -32.21(5) . . . . ?
S1 Cu1 P1 C7 -109.62(5) . . . . ?
P2 Cu1 P1 C7 77.65(5) . . . . ?
S1 Cu1 P2 C28 -23.57(7) . . . . ?
P1 Cu1 P2 C28 150.60(6) . . . . ?
S1 Cu1 P2 C21 105.16(5) . . . . ?
P1 Cu1 P2 C21 -80.67(5) . . . . ?
S1 Cu1 P2 C6 -144.03(5) . . . . ?
P1 Cu1 P2 C6 30.13(5) . . . . ?
C14 P1 C1 C2 -23.16(14) . . . . ?
C7 P1 C1 C2 87.31(13) . . . . ?
Cu1 P1 C1 C2 -151.79(11) . . . . ?
C14 P1 C1 C6 157.33(11) . . . . ?
C7 P1 C1 C6 -92.20(12) . . . . ?
Cu1 P1 C1 C6 28.70(11) . . . . ?
C6 C1 C2 C3 0.9(2) . . . . ?
P1 C1 C2 C3 -178.56(12) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C4 C5 C6 C1 0.6(2) . . . . ?
C4 C5 C6 P2 -176.16(11) . . . . ?
C2 C1 C6 C5 -1.5(2) . . . . ?
P1 C1 C6 C5 178.03(11) . . . . ?
C2 C1 C6 P2 175.42(11) . . . . ?
P1 C1 C6 P2 -5.05(15) . . . . ?
C28 P2 C6 C5 20.00(14) . . . . ?
C21 P2 C6 C5 -91.21(13) . . . . ?
Cu1 P2 C6 C5 155.72(11) . . . . ?
C28 P2 C6 C1 -156.83(11) . . . . ?
C21 P2 C6 C1 91.96(12) . . . . ?
Cu1 P2 C6 C1 -21.11(12) . . . . ?
C14 P1 C7 C12 74.94(12) . . . . ?
C1 P1 C7 C12 -37.42(13) . . . . ?
Cu1 P1 C7 C12 -146.76(10) . . . . ?
C14 P1 C7 C8 -107.76(12) . . . . ?
C1 P1 C7 C8 139.88(12) . . . . ?
Cu1 P1 C7 C8 30.53(13) . . . . ?
C12 C7 C8 C9 1.7(2) . . . . ?
P1 C7 C8 C9 -175.60(11) . . . . ?
C12 C7 C8 C13 -178.45(14) . . . . ?
P1 C7 C8 C13 4.3(2) . . . . ?
C7 C8 C9 C10 -1.4(2) . . . . ?
C13 C8 C9 C10 178.68(15) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C10 C11 C12 C7 -0.2(2) . . . . ?
C8 C7 C12 C11 -0.9(2) . . . . ?
P1 C7 C12 C11 176.46(12) . . . . ?
C1 P1 C14 C19 124.91(12) . . . . ?
C7 P1 C14 C19 16.58(13) . . . . ?
Cu1 P1 C14 C19 -119.24(11) . . . . ?
C1 P1 C14 C15 -65.74(12) . . . . ?
C7 P1 C14 C15 -174.08(11) . . . . ?
Cu1 P1 C14 C15 50.11(13) . . . . ?
C19 C14 C15 C16 -1.1(2) . . . . ?
P1 C14 C15 C16 -170.37(11) . . . . ?
C19 C14 C15 C20 177.06(14) . . . . ?
P1 C14 C15 C20 7.76(19) . . . . ?
C14 C15 C16 C17 1.5(2) . . . . ?
C20 C15 C16 C17 -176.69(15) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C17 C18 C19 C14 0.7(2) . . . . ?
C15 C14 C19 C18 0.0(2) . . . . ?
P1 C14 C19 C18 169.30(12) . . . . ?
C28 P2 C21 C26 -111.08(11) . . . . ?
C6 P2 C21 C26 0.14(13) . . . . ?
Cu1 P2 C21 C26 108.11(11) . . . . ?
C28 P2 C21 C22 75.99(12) . . . . ?
C6 P2 C21 C22 -172.79(11) . . . . ?
Cu1 P2 C21 C22 -64.82(11) . . . . ?
C26 C21 C22 C23 -2.0(2) . . . . ?
P2 C21 C22 C23 170.94(11) . . . . ?
C26 C21 C22 C27 177.78(13) . . . . ?
P2 C21 C22 C27 -9.25(19) . . . . ?
C21 C22 C23 C24 1.1(2) . . . . ?
C27 C22 C23 C24 -178.67(14) . . . . ?
C22 C23 C24 C25 0.9(2) . . . . ?
C23 C24 C25 C26 -2.1(2) . . . . ?
C24 C25 C26 C21 1.2(2) . . . . ?
C22 C21 C26 C25 0.9(2) . . . . ?
P2 C21 C26 C25 -171.94(11) . . . . ?
C21 P2 C28 C33 10.39(13) . . . . ?
C6 P2 C28 C33 -100.93(12) . . . . ?
Cu1 P2 C28 C33 140.29(10) . . . . ?
C21 P2 C28 C29 -165.36(12) . . . . ?
C6 P2 C28 C29 83.32(13) . . . . ?
Cu1 P2 C28 C29 -35.46(14) . . . . ?
C33 C28 C29 C30 -0.1(2) . . . . ?
P2 C28 C29 C30 175.72(12) . . . . ?
C33 C28 C29 C34 -178.99(15) . . . . ?
P2 C28 C29 C34 -3.2(2) . . . . ?
C28 C29 C30 C31 -0.3(2) . . . . ?
C34 C29 C30 C31 178.61(16) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C33 -0.3(2) . . . . ?
C31 C32 C33 C28 -0.1(2) . . . . ?
C29 C28 C33 C32 0.3(2) . . . . ?
P2 C28 C33 C32 -175.48(11) . . . . ?
Cu1 S1 C35 C36 -179.00(10) . . . . ?
Cu1 S1 C35 C40 -1.66(14) . . . . ?
C40 C35 C36 C37 -1.3(2) . . . . ?
S1 C35 C36 C37 176.22(12) . . . . ?
C35 C36 C37 C38 0.0(2) . . . . ?
C36 C37 C38 C39 1.0(2) . . . . ?
C37 C38 C39 C40 -0.6(2) . . . . ?
C38 C39 C40 C35 -0.8(2) . . . . ?
C36 C35 C40 C39 1.7(2) . . . . ?
S1 C35 C40 C39 -175.67(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        30.22
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 960819'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_iPrCuS

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H53 Cu P2 S'
_chemical_formula_sum            'C48 H53 Cu P2 S'
_chemical_formula_weight         787.44

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   13.8491(1)
_cell_length_b                   21.0479(2)
_cell_length_c                   14.1578(1)
_cell_angle_alpha                90
_cell_angle_beta                 91.5815(6)
_cell_angle_gamma                90
_cell_volume                     4125.35(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    110446
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      30.18

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.89043
_exptl_absorpt_correction_T_max  0.94075
_exptl_absorpt_process_details   
;
 Analytical Absorption Correction Program
 N. W. Alcock, Cryst. Computing, p271 (1970).
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108726
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.18
_reflns_number_total             12169
_reflns_number_gt                10618
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0361P)^2^+1.8395P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12169
_refine_ls_number_parameters     502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Cu1 Cu 0.298060(10) 0.170335(7) 0.738395(10) 0.01685(4) Uani 1 1 d . . .
S1 S 0.30526(3) 0.265441(16) 0.79758(3) 0.02839(8) Uani 1 1 d . . .
P1 P 0.38800(2) 0.106434(14) 0.64756(2) 0.01490(6) Uani 1 1 d . . .
P2 P 0.17949(2) 0.096438(14) 0.72851(2) 0.01544(6) Uani 1 1 d . . .
C1 C 0.29552(8) 0.06486(5) 0.57652(8) 0.0161(2) Uani 1 1 d . . .
C2 C 0.31335(9) 0.03991(6) 0.48717(9) 0.0197(2) Uani 1 1 d . . .
H2 H 0.3747 0.0461 0.4601 0.024 Uiso 1 1 calc R . .
C3 C 0.24229(9) 0.00618(6) 0.43762(9) 0.0218(2) Uani 1 1 d . . .
H3 H 0.2548 -0.0103 0.3767 0.026 Uiso 1 1 calc R . .
C4 C 0.15269(9) -0.00349(6) 0.47732(9) 0.0224(2) Uani 1 1 d . . .
H4 H 0.1049 -0.0281 0.4447 0.027 Uiso 1 1 calc R . .
C5 C 0.13322(9) 0.02284(6) 0.56458(9) 0.0206(2) Uani 1 1 d . . .
H5 H 0.0712 0.0172 0.5904 0.025 Uiso 1 1 calc R . .
C6 C 0.20358(8) 0.05766(5) 0.61510(8) 0.0161(2) Uani 1 1 d . . .
C7 C 0.45481(8) 0.04065(6) 0.70468(8) 0.0169(2) Uani 1 1 d . . .
C8 C 0.50537(9) 0.04885(6) 0.79172(9) 0.0193(2) Uani 1 1 d . . .
C9 C 0.55628(10) -0.00316(7) 0.82960(10) 0.0267(3) Uani 1 1 d . . .
H9 H 0.5916 0.0019 0.8876 0.032 Uiso 1 1 calc R . .
C10 C 0.55670(11) -0.06181(7) 0.78518(10) 0.0288(3) Uani 1 1 d . . .
H10 H 0.5920 -0.0962 0.8125 0.035 Uiso 1 1 calc R . .
C11 C 0.50538(10) -0.06997(6) 0.70066(10) 0.0253(3) Uani 1 1 d . . .
H11 H 0.5044 -0.1102 0.6702 0.030 Uiso 1 1 calc R . .
C12 C 0.45558(9) -0.01919(6) 0.66088(9) 0.0209(2) Uani 1 1 d . . .
H12 H 0.4211 -0.0249 0.6026 0.025 Uiso 1 1 calc R . .
C13 C 0.50903(9) 0.11117(6) 0.84543(9) 0.0221(2) Uani 1 1 d . . .
H13 H 0.4585 0.1398 0.8170 0.026 Uiso 1 1 calc R . .
C14 C 0.60739(10) 0.14331(7) 0.83429(10) 0.0280(3) Uani 1 1 d . . .
H14A H 0.6175 0.1520 0.7673 0.042 Uiso 1 1 calc R . .
H14B H 0.6586 0.1152 0.8587 0.042 Uiso 1 1 calc R . .
H14C H 0.6089 0.1833 0.8697 0.042 Uiso 1 1 calc R . .
C15 C 0.48678(11) 0.10225(8) 0.95016(10) 0.0307(3) Uani 1 1 d . . .
H15A H 0.4795 0.1439 0.9800 0.046 Uiso 1 1 calc R . .
H15B H 0.5399 0.0791 0.9817 0.046 Uiso 1 1 calc R . .
H15C H 0.4267 0.0781 0.9556 0.046 Uiso 1 1 calc R . .
C16 C 0.47211(8) 0.13949(6) 0.56308(8) 0.0169(2) Uani 1 1 d . . .
C17 C 0.44315(9) 0.18983(6) 0.50277(8) 0.0189(2) Uani 1 1 d . . .
C18 C 0.51351(10) 0.21914(6) 0.44878(9) 0.0245(3) Uani 1 1 d . . .
H18 H 0.4952 0.2533 0.4082 0.029 Uiso 1 1 calc R . .
C19 C 0.60942(10) 0.19977(7) 0.45276(10) 0.0275(3) Uani 1 1 d . . .
H19 H 0.6558 0.2209 0.4158 0.033 Uiso 1 1 calc R . .
C20 C 0.63713(9) 0.14969(7) 0.51062(10) 0.0258(3) Uani 1 1 d . . .
H20 H 0.7024 0.1357 0.5127 0.031 Uiso 1 1 calc R . .
C21 C 0.56897(9) 0.11986(6) 0.56574(9) 0.0207(2) Uani 1 1 d . . .
H21 H 0.5883 0.0857 0.6058 0.025 Uiso 1 1 calc R . .
C22 C 0.33911(9) 0.21231(6) 0.49162(9) 0.0216(2) Uani 1 1 d . . .
H22 H 0.2995 0.1873 0.5364 0.026 Uiso 1 1 calc R . .
C23 C 0.32753(11) 0.28265(6) 0.51578(11) 0.0282(3) Uani 1 1 d . . .
H23A H 0.3531 0.2905 0.5800 0.042 Uiso 1 1 calc R . .
H23B H 0.2589 0.2941 0.5120 0.042 Uiso 1 1 calc R . .
H23C H 0.3632 0.3084 0.4708 0.042 Uiso 1 1 calc R . .
C24 C 0.29993(11) 0.19899(7) 0.39093(11) 0.0319(3) Uani 1 1 d . . .
H24A H 0.3067 0.1536 0.3768 0.048 Uiso 1 1 calc R . .
H24B H 0.3365 0.2239 0.3457 0.048 Uiso 1 1 calc R . .
H24C H 0.2316 0.2109 0.3861 0.048 Uiso 1 1 calc R . .
C25 C 0.20048(9) 0.03423(6) 0.81689(9) 0.0186(2) Uani 1 1 d . . .
C26 C 0.18984(9) 0.04791(6) 0.91363(9) 0.0219(2) Uani 1 1 d . . .
C27 C 0.21294(11) -0.00013(7) 0.97858(10) 0.0288(3) Uani 1 1 d . . .
H27 H 0.2070 0.0081 1.0441 0.035 Uiso 1 1 calc R . .
C28 C 0.24420(12) -0.05936(7) 0.95014(11) 0.0330(3) Uani 1 1 d . . .
H28 H 0.2592 -0.0910 0.9961 0.040 Uiso 1 1 calc R . .
C29 C 0.25380(11) -0.07276(7) 0.85516(11) 0.0299(3) Uani 1 1 d . . .
H29 H 0.2747 -0.1136 0.8355 0.036 Uiso 1 1 calc R . .
C30 C 0.23250(9) -0.02575(6) 0.78900(10) 0.0222(2) Uani 1 1 d . . .
H30 H 0.2398 -0.0345 0.7238 0.027 Uiso 1 1 calc R . .
C31 C 0.15272(10) 0.11119(7) 0.94998(9) 0.0252(3) Uani 1 1 d . . .
H31 H 0.1372 0.1386 0.8939 0.030 Uiso 1 1 calc R . .
C32 C 0.22985(11) 0.14551(7) 1.01065(11) 0.0307(3) Uani 1 1 d . . .
H32A H 0.2034 0.1856 1.0340 0.046 Uiso 1 1 calc R . .
H32B H 0.2862 0.1544 0.9724 0.046 Uiso 1 1 calc R . .
H32C H 0.2492 0.1185 1.0643 0.046 Uiso 1 1 calc R . .
C33 C 0.05950(11) 0.10246(8) 1.00459(11) 0.0349(3) Uani 1 1 d . . .
H33A H 0.0105 0.0820 0.9637 0.052 Uiso 1 1 calc R . .
H33B H 0.0358 0.1440 1.0248 0.052 Uiso 1 1 calc R . .
H33C H 0.0726 0.0758 1.0602 0.052 Uiso 1 1 calc R . .
C34 C 0.04787(8) 0.10704(6) 0.72337(8) 0.0179(2) Uani 1 1 d . . .
C35 C 0.00659(9) 0.16015(6) 0.67709(9) 0.0205(2) Uani 1 1 d . . .
C36 C -0.09428(10) 0.16635(7) 0.67672(11) 0.0281(3) Uani 1 1 d . . .
H36 H -0.1235 0.2017 0.6455 0.034 Uiso 1 1 calc R . .
C37 C -0.15228(10) 0.12244(8) 0.72064(11) 0.0308(3) Uani 1 1 d . . .
H37 H -0.2204 0.1281 0.7198 0.037 Uiso 1 1 calc R . .
C38 C -0.11127(10) 0.07026(8) 0.76578(10) 0.0285(3) Uani 1 1 d . . .
H38 H -0.1510 0.0399 0.7957 0.034 Uiso 1 1 calc R . .
C39 C -0.01157(9) 0.06254(6) 0.76703(9) 0.0226(2) Uani 1 1 d . . .
H39 H 0.0166 0.0267 0.7978 0.027 Uiso 1 1 calc R . .
C40 C 0.06543(10) 0.20921(6) 0.62559(10) 0.0246(3) Uani 1 1 d . . .
H40 H 0.1352 0.1989 0.6376 0.030 Uiso 1 1 calc R . .
C41 C 0.04831(14) 0.27634(7) 0.66230(12) 0.0372(3) Uani 1 1 d . . .
H41A H 0.0659 0.2783 0.7298 0.056 Uiso 1 1 calc R . .
H41B H -0.0200 0.2874 0.6531 0.056 Uiso 1 1 calc R . .
H41C H 0.0880 0.3065 0.6276 0.056 Uiso 1 1 calc R . .
C42 C 0.04573(13) 0.20511(8) 0.51897(11) 0.0373(3) Uani 1 1 d . . .
H42A H 0.0602 0.1621 0.4970 0.056 Uiso 1 1 calc R . .
H42B H 0.0867 0.2357 0.4867 0.056 Uiso 1 1 calc R . .
H42C H -0.0223 0.2149 0.5049 0.056 Uiso 1 1 calc R . .
C43 C 0.41822(10) 0.30252(6) 0.78085(9) 0.0245(3) Uani 1 1 d . . .
C44 C 0.49411(10) 0.27451(7) 0.73262(10) 0.0257(3) Uani 1 1 d . . .
H44 H 0.4854 0.2335 0.7056 0.031 Uiso 1 1 calc R . .
C45 C 0.58192(11) 0.30541(7) 0.72348(11) 0.0307(3) Uani 1 1 d . . .
H45 H 0.6328 0.2851 0.6915 0.037 Uiso 1 1 calc R . .
C46 C 0.59579(12) 0.36604(8) 0.76092(12) 0.0354(3) Uani 1 1 d . . .
H46 H 0.6556 0.3874 0.7545 0.042 Uiso 1 1 calc R . .
C47 C 0.52087(13) 0.39440(7) 0.80749(12) 0.0368(4) Uani 1 1 d . . .
H47 H 0.5294 0.4358 0.8330 0.044 Uiso 1 1 calc R . .
C48 C 0.43325(12) 0.36346(7) 0.81781(11) 0.0320(3) Uani 1 1 d . . .
H48 H 0.3829 0.3839 0.8504 0.038 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.01707(7) 0.01519(7) 0.01837(7) -0.00169(5) 0.00173(5) 0.00046(5)
S1 0.02572(16) 0.02266(16) 0.03739(18) -0.01012(13) 0.01192(14) -0.00157(12)
P1 0.01325(13) 0.01535(13) 0.01614(13) -0.00185(10) 0.00111(10) -0.00028(10)
P2 0.01390(13) 0.01519(13) 0.01731(13) 0.00146(10) 0.00165(10) 0.00093(10)
C1 0.0153(5) 0.0156(5) 0.0174(5) -0.0002(4) -0.0008(4) -0.0002(4)
C2 0.0182(5) 0.0211(6) 0.0198(5) -0.0024(4) 0.0014(4) -0.0004(4)
C3 0.0227(6) 0.0226(6) 0.0199(6) -0.0043(5) -0.0024(4) 0.0015(5)
C4 0.0183(6) 0.0217(6) 0.0267(6) -0.0035(5) -0.0059(5) 0.0004(4)
C5 0.0155(5) 0.0210(6) 0.0253(6) -0.0010(5) -0.0010(4) 0.0000(4)
C6 0.0152(5) 0.0154(5) 0.0178(5) 0.0011(4) 0.0000(4) 0.0012(4)
C7 0.0153(5) 0.0174(5) 0.0183(5) -0.0009(4) 0.0021(4) 0.0007(4)
C8 0.0182(5) 0.0202(5) 0.0194(5) -0.0010(4) 0.0000(4) 0.0002(4)
C9 0.0295(7) 0.0261(6) 0.0242(6) 0.0009(5) -0.0061(5) 0.0038(5)
C10 0.0336(7) 0.0209(6) 0.0319(7) 0.0030(5) -0.0033(6) 0.0057(5)
C11 0.0289(7) 0.0173(6) 0.0299(7) -0.0024(5) 0.0019(5) 0.0030(5)
C12 0.0214(6) 0.0197(6) 0.0217(6) -0.0035(4) 0.0003(4) 0.0011(4)
C13 0.0222(6) 0.0233(6) 0.0204(6) -0.0049(5) -0.0036(5) 0.0014(5)
C14 0.0271(7) 0.0286(7) 0.0281(7) -0.0044(5) -0.0018(5) -0.0041(5)
C15 0.0302(7) 0.0385(8) 0.0235(6) -0.0067(6) 0.0014(5) 0.0008(6)
C16 0.0166(5) 0.0172(5) 0.0170(5) -0.0034(4) 0.0029(4) -0.0024(4)
C17 0.0212(6) 0.0170(5) 0.0187(5) -0.0034(4) 0.0027(4) -0.0019(4)
C18 0.0293(7) 0.0205(6) 0.0238(6) -0.0005(5) 0.0062(5) -0.0038(5)
C19 0.0266(6) 0.0282(7) 0.0284(7) -0.0045(5) 0.0120(5) -0.0079(5)
C20 0.0172(6) 0.0308(7) 0.0298(7) -0.0069(5) 0.0068(5) -0.0030(5)
C21 0.0171(5) 0.0229(6) 0.0222(6) -0.0038(5) 0.0026(4) -0.0008(4)
C22 0.0218(6) 0.0196(6) 0.0233(6) 0.0013(5) 0.0008(5) 0.0006(4)
C23 0.0292(7) 0.0219(6) 0.0336(7) -0.0016(5) 0.0000(5) 0.0036(5)
C24 0.0328(7) 0.0322(7) 0.0303(7) -0.0033(6) -0.0072(6) 0.0033(6)
C25 0.0166(5) 0.0180(5) 0.0212(5) 0.0041(4) -0.0004(4) -0.0001(4)
C26 0.0211(6) 0.0233(6) 0.0213(6) 0.0036(5) -0.0007(4) 0.0007(5)
C27 0.0342(7) 0.0298(7) 0.0221(6) 0.0069(5) -0.0044(5) -0.0009(6)
C28 0.0401(8) 0.0238(7) 0.0342(7) 0.0111(6) -0.0120(6) -0.0011(6)
C29 0.0336(7) 0.0181(6) 0.0377(8) 0.0040(5) -0.0078(6) 0.0027(5)
C30 0.0222(6) 0.0183(6) 0.0261(6) 0.0012(5) -0.0013(5) 0.0011(4)
C31 0.0270(6) 0.0289(7) 0.0197(6) 0.0005(5) 0.0016(5) 0.0059(5)
C32 0.0324(7) 0.0302(7) 0.0294(7) -0.0032(6) 0.0006(6) 0.0025(6)
C33 0.0281(7) 0.0497(9) 0.0272(7) -0.0058(6) 0.0039(6) 0.0031(6)
C34 0.0151(5) 0.0213(6) 0.0175(5) -0.0005(4) 0.0018(4) 0.0012(4)
C35 0.0185(5) 0.0216(6) 0.0214(6) -0.0012(4) 0.0006(4) 0.0041(4)
C36 0.0208(6) 0.0299(7) 0.0336(7) -0.0014(6) -0.0017(5) 0.0083(5)
C37 0.0154(6) 0.0437(8) 0.0332(7) -0.0045(6) 0.0021(5) 0.0037(5)
C38 0.0191(6) 0.0408(8) 0.0258(6) 0.0024(6) 0.0037(5) -0.0053(5)
C39 0.0187(6) 0.0276(6) 0.0217(6) 0.0036(5) 0.0012(4) -0.0025(5)
C40 0.0247(6) 0.0207(6) 0.0283(6) 0.0050(5) -0.0016(5) 0.0030(5)
C41 0.0513(10) 0.0227(7) 0.0373(8) -0.0010(6) -0.0056(7) -0.0007(6)
C42 0.0509(10) 0.0333(8) 0.0279(7) 0.0038(6) 0.0058(7) -0.0022(7)
C43 0.0294(7) 0.0210(6) 0.0229(6) 0.0004(5) -0.0016(5) 0.0001(5)
C44 0.0289(7) 0.0245(6) 0.0237(6) -0.0016(5) 0.0021(5) -0.0016(5)
C45 0.0310(7) 0.0315(7) 0.0296(7) 0.0059(6) 0.0003(6) -0.0039(6)
C46 0.0344(8) 0.0336(8) 0.0375(8) 0.0106(6) -0.0101(6) -0.0091(6)
C47 0.0445(9) 0.0230(7) 0.0419(9) 0.0000(6) -0.0151(7) -0.0033(6)
C48 0.0369(8) 0.0237(7) 0.0348(7) -0.0042(6) -0.0063(6) 0.0029(6)

_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
Cu1 S1 2.1713(4) . ?
Cu1 P1 2.2590(3) . ?
Cu1 P2 2.2633(3) . ?
S1 C43 1.7699(15) . ?
P1 C1 1.8294(12) . ?
P1 C16 1.8298(12) . ?
P1 C7 1.8401(12) . ?
P2 C25 1.8288(12) . ?
P2 C34 1.8358(12) . ?
P2 C6 1.8398(12) . ?
C1 C2 1.3979(16) . ?
C1 C6 1.4075(16) . ?
C2 C3 1.3880(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3913(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3872(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3999(16) . ?
C5 H5 0.9500 . ?
C7 C12 1.4041(17) . ?
C7 C8 1.4110(17) . ?
C8 C9 1.4008(18) . ?
C8 C13 1.5163(17) . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3834(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.5329(19) . ?
C13 C15 1.5342(19) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.4032(17) . ?
C16 C17 1.4119(17) . ?
C17 C18 1.3984(18) . ?
C17 C22 1.5207(18) . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3911(18) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.5289(18) . ?
C22 C24 1.5370(19) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.3986(17) . ?
C25 C26 1.4114(18) . ?
C26 C27 1.3978(18) . ?
C26 C31 1.5223(19) . ?
C27 C28 1.383(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3886(18) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.533(2) . ?
C31 C33 1.534(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.4020(17) . ?
C34 C35 1.4090(17) . ?
C35 C36 1.4029(18) . ?
C35 C40 1.5148(19) . ?
C36 C37 1.383(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.3899(18) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.526(2) . ?
C40 C42 1.529(2) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.3988(19) . ?
C43 C44 1.3992(19) . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 P1 138.453(14) . . ?
S1 Cu1 P2 133.076(14) . . ?
P1 Cu1 P2 88.060(12) . . ?
C43 S1 Cu1 112.72(5) . . ?
C1 P1 C16 105.74(5) . . ?
C1 P1 C7 102.57(5) . . ?
C16 P1 C7 104.59(5) . . ?
C1 P1 Cu1 102.07(4) . . ?
C16 P1 Cu1 121.11(4) . . ?
C7 P1 Cu1 118.44(4) . . ?
C25 P2 C34 104.66(6) . . ?
C25 P2 C6 104.49(6) . . ?
C34 P2 C6 102.89(5) . . ?
C25 P2 Cu1 110.39(4) . . ?
C34 P2 Cu1 129.55(4) . . ?
C6 P2 Cu1 102.13(4) . . ?
C2 C1 C6 119.67(11) . . ?
C2 C1 P1 122.60(9) . . ?
C6 C1 P1 117.73(9) . . ?
C3 C2 C1 120.60(11) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.90(12) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.92(11) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.97(11) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.85(11) . . ?
C5 C6 P2 122.53(9) . . ?
C1 C6 P2 118.60(9) . . ?
C12 C7 C8 119.07(11) . . ?
C12 C7 P1 119.39(9) . . ?
C8 C7 P1 121.54(9) . . ?
C9 C8 C7 118.11(11) . . ?
C9 C8 C13 118.33(11) . . ?
C7 C8 C13 123.55(11) . . ?
C10 C9 C8 122.06(12) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 119.61(12) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 119.59(12) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 121.54(12) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C8 C13 C14 110.34(11) . . ?
C8 C13 C15 111.96(11) . . ?
C14 C13 C15 110.87(11) . . ?
C8 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.51(11) . . ?
C21 C16 P1 119.72(9) . . ?
C17 C16 P1 120.36(9) . . ?
C18 C17 C16 118.11(12) . . ?
C18 C17 C22 118.58(12) . . ?
C16 C17 C22 123.28(11) . . ?
C19 C18 C17 121.89(13) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 119.81(12) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.67(12) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 121.00(12) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C17 C22 C23 112.52(11) . . ?
C17 C22 C24 110.41(11) . . ?
C23 C22 C24 110.35(11) . . ?
C17 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.04(11) . . ?
C30 C25 P2 119.92(10) . . ?
C26 C25 P2 119.93(9) . . ?
C27 C26 C25 117.55(12) . . ?
C27 C26 C31 118.93(12) . . ?
C25 C26 C31 123.50(11) . . ?
C28 C27 C26 121.89(13) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 120.39(13) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.06(13) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C25 121.06(13) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C26 C31 C32 111.42(11) . . ?
C26 C31 C33 111.24(12) . . ?
C32 C31 C33 110.92(12) . . ?
C26 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 119.97(11) . . ?
C39 C34 P2 119.72(9) . . ?
C35 C34 P2 120.31(9) . . ?
C36 C35 C34 117.82(12) . . ?
C36 C35 C40 118.93(12) . . ?
C34 C35 C40 123.22(11) . . ?
C37 C36 C35 121.78(13) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 120.10(13) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 119.56(13) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C34 120.76(12) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C35 C40 C41 112.11(12) . . ?
C35 C40 C42 110.67(12) . . ?
C41 C40 C42 111.30(12) . . ?
C35 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 117.57(13) . . ?
C48 C43 S1 118.51(11) . . ?
C44 C43 S1 123.93(11) . . ?
C45 C44 C43 121.33(13) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.38(15) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 118.70(14) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 121.20(15) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 120.82(15) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Cu1 S1 C43 -7.87(6) . . . . ?
P2 Cu1 S1 C43 -178.00(5) . . . . ?
S1 Cu1 P1 C1 -143.40(4) . . . . ?
P2 Cu1 P1 C1 29.41(4) . . . . ?
S1 Cu1 P1 C16 -26.47(5) . . . . ?
P2 Cu1 P1 C16 146.34(5) . . . . ?
S1 Cu1 P1 C7 104.95(5) . . . . ?
P2 Cu1 P1 C7 -82.24(4) . . . . ?
S1 Cu1 P2 C25 -102.95(5) . . . . ?
P1 Cu1 P2 C25 83.58(4) . . . . ?
S1 Cu1 P2 C34 28.13(6) . . . . ?
P1 Cu1 P2 C34 -145.34(5) . . . . ?
S1 Cu1 P2 C6 146.39(4) . . . . ?
P1 Cu1 P2 C6 -27.08(4) . . . . ?
C16 P1 C1 C2 26.42(12) . . . . ?
C7 P1 C1 C2 -82.91(11) . . . . ?
Cu1 P1 C1 C2 153.95(10) . . . . ?
C16 P1 C1 C6 -154.26(9) . . . . ?
C7 P1 C1 C6 96.41(10) . . . . ?
Cu1 P1 C1 C6 -26.73(10) . . . . ?
C6 C1 C2 C3 -2.29(18) . . . . ?
P1 C1 C2 C3 177.02(10) . . . . ?
C1 C2 C3 C4 -0.57(19) . . . . ?
C2 C3 C4 C5 2.68(19) . . . . ?
C3 C4 C5 C6 -1.92(19) . . . . ?
C4 C5 C6 C1 -0.93(18) . . . . ?
C4 C5 C6 P2 177.22(10) . . . . ?
C2 C1 C6 C5 3.01(17) . . . . ?
P1 C1 C6 C5 -176.34(9) . . . . ?
C2 C1 C6 P2 -175.21(9) . . . . ?
P1 C1 C6 P2 5.44(13) . . . . ?
C25 P2 C6 C5 85.47(11) . . . . ?
C34 P2 C6 C5 -23.64(11) . . . . ?
Cu1 P2 C6 C5 -159.47(9) . . . . ?
C25 P2 C6 C1 -96.38(10) . . . . ?
C34 P2 C6 C1 154.52(9) . . . . ?
Cu1 P2 C6 C1 18.68(10) . . . . ?
C1 P1 C7 C12 25.91(11) . . . . ?
C16 P1 C7 C12 -84.29(10) . . . . ?
Cu1 P1 C7 C12 137.28(9) . . . . ?
C1 P1 C7 C8 -154.03(10) . . . . ?
C16 P1 C7 C8 95.78(10) . . . . ?
Cu1 P1 C7 C8 -42.66(11) . . . . ?
C12 C7 C8 C9 1.48(18) . . . . ?
P1 C7 C8 C9 -178.58(10) . . . . ?
C12 C7 C8 C13 -179.69(12) . . . . ?
P1 C7 C8 C13 0.25(17) . . . . ?
C7 C8 C9 C10 -1.2(2) . . . . ?
C13 C8 C9 C10 179.93(13) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C10 C11 C12 C7 -0.7(2) . . . . ?
C8 C7 C12 C11 -0.58(19) . . . . ?
P1 C7 C12 C11 179.48(10) . . . . ?
C9 C8 C13 C14 74.54(15) . . . . ?
C7 C8 C13 C14 -104.29(14) . . . . ?
C9 C8 C13 C15 -49.46(16) . . . . ?
C7 C8 C13 C15 131.72(13) . . . . ?
C1 P1 C16 C21 -118.10(10) . . . . ?
C7 P1 C16 C21 -10.22(11) . . . . ?
Cu1 P1 C16 C21 126.83(9) . . . . ?
C1 P1 C16 C17 69.31(10) . . . . ?
C7 P1 C16 C17 177.19(9) . . . . ?
Cu1 P1 C16 C17 -45.76(11) . . . . ?
C21 C16 C17 C18 -1.15(17) . . . . ?
P1 C16 C17 C18 171.46(9) . . . . ?
C21 C16 C17 C22 177.01(11) . . . . ?
P1 C16 C17 C22 -10.39(16) . . . . ?
C16 C17 C18 C19 0.44(19) . . . . ?
C22 C17 C18 C19 -177.80(12) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C18 C19 C20 C21 -1.2(2) . . . . ?
C19 C20 C21 C16 0.5(2) . . . . ?
C17 C16 C21 C20 0.71(18) . . . . ?
P1 C16 C21 C20 -171.94(10) . . . . ?
C18 C17 C22 C23 -59.70(15) . . . . ?
C16 C17 C22 C23 122.15(13) . . . . ?
C18 C17 C22 C24 64.07(15) . . . . ?
C16 C17 C22 C24 -114.08(13) . . . . ?
C34 P2 C25 C30 110.57(10) . . . . ?
C6 P2 C25 C30 2.76(11) . . . . ?
Cu1 P2 C25 C30 -106.36(10) . . . . ?
C34 P2 C25 C26 -73.17(11) . . . . ?
C6 P2 C25 C26 179.02(10) . . . . ?
Cu1 P2 C25 C26 69.90(10) . . . . ?
C30 C25 C26 C27 0.40(19) . . . . ?
P2 C25 C26 C27 -175.86(10) . . . . ?
C30 C25 C26 C31 -178.19(12) . . . . ?
P2 C25 C26 C31 5.56(17) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C31 C26 C27 C28 177.99(14) . . . . ?
C26 C27 C28 C29 0.2(2) . . . . ?
C27 C28 C29 C30 0.6(2) . . . . ?
C28 C29 C30 C25 -0.9(2) . . . . ?
C26 C25 C30 C29 0.35(19) . . . . ?
P2 C25 C30 C29 176.61(11) . . . . ?
C27 C26 C31 C32 64.74(17) . . . . ?
C25 C26 C31 C32 -116.69(14) . . . . ?
C27 C26 C31 C33 -59.59(17) . . . . ?
C25 C26 C31 C33 118.98(14) . . . . ?
C25 P2 C34 C39 -12.15(12) . . . . ?
C6 P2 C34 C39 96.82(11) . . . . ?
Cu1 P2 C34 C39 -145.24(9) . . . . ?
C25 P2 C34 C35 166.85(10) . . . . ?
C6 P2 C34 C35 -84.17(11) . . . . ?
Cu1 P2 C34 C35 33.77(12) . . . . ?
C39 C34 C35 C36 0.03(18) . . . . ?
P2 C34 C35 C36 -178.97(10) . . . . ?
C39 C34 C35 C40 -177.97(12) . . . . ?
P2 C34 C35 C40 3.03(17) . . . . ?
C34 C35 C36 C37 0.5(2) . . . . ?
C40 C35 C36 C37 178.57(13) . . . . ?
C35 C36 C37 C38 -0.7(2) . . . . ?
C36 C37 C38 C39 0.3(2) . . . . ?
C37 C38 C39 C34 0.2(2) . . . . ?
C35 C34 C39 C38 -0.36(19) . . . . ?
P2 C34 C39 C38 178.65(11) . . . . ?
C36 C35 C40 C41 57.89(17) . . . . ?
C34 C35 C40 C41 -124.12(14) . . . . ?
C36 C35 C40 C42 -67.02(16) . . . . ?
C34 C35 C40 C42 110.96(14) . . . . ?
Cu1 S1 C43 C48 -178.41(10) . . . . ?
Cu1 S1 C43 C44 1.57(13) . . . . ?
C48 C43 C44 C45 1.4(2) . . . . ?
S1 C43 C44 C45 -178.60(11) . . . . ?
C43 C44 C45 C46 -1.3(2) . . . . ?
C44 C45 C46 C47 0.3(2) . . . . ?
C45 C46 C47 C48 0.4(2) . . . . ?
C46 C47 C48 C43 -0.2(2) . . . . ?
C44 C43 C48 C47 -0.6(2) . . . . ?
S1 C43 C48 C47 179.35(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.18
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 960820'