# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        R.Karvembu
_publ_contact_author_email       kar@nitt.edu
loop_
_publ_author_name
N.Gunasekaran
P.Ramesh
M.Ponnusamy
R.Karvembu

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 821178'
#TrackingRef '- CCDC 821178.cif'

# start Validation Reply Form
_vrf_PLAT041_complex1            
;
PROBLEM:
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
RESPONSE:
The crystal structure contains a water molecule.
This water molecule was refined in population parameter for O3, whereas its
hydrogen atoms could not be located. Chemical formula and derived quantities
is given for an idealized water content of 1 H2O per formula unit.
This feature generates further alerts like CHEMW03, PLAT042, PLAT043,
PLAT068, etc.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;Chlorotriphenylphosphine-bis(N-
diphenyl(carbamothioyl)benzamide)copper(i)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H47 Cl Cu N4 O2 P S2, H2 O'
_chemical_formula_sum            'C58 H49 Cl Cu N4 O3 P S2'
_chemical_formula_weight         1044.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monclinic
_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                   21.1426(15)
_cell_length_b                   10.4879(8)
_cell_length_c                   25.0570(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.708(3)
_cell_angle_gamma                90.00
_cell_volume                     5262.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   'program SADABS'

_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  'Bruker Smart CCD'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48742
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         28.37
_reflns_number_total             13110
_reflns_number_gt                7527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0654P)^2^+1.0478P] where P=(Fo^2^+2Fc^2^)/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         13110
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.261200(14) 0.38161(3) 0.094692(13) 0.04161(11) Uani 1 1 d . . .
S1 S 0.28502(4) 0.32317(7) 0.01312(3) 0.0564(2) Uani 1 1 d . . .
S2 S 0.36060(3) 0.32977(7) 0.16282(3) 0.04722(18) Uani 1 1 d . . .
Cl1 Cl 0.24904(3) 0.60580(6) 0.09423(3) 0.04817(17) Uani 1 1 d . . .
P1 P 0.16984(3) 0.29719(7) 0.10770(3) 0.03787(16) Uani 1 1 d . . .
O1 O 0.48652(12) 0.5572(3) 0.09612(10) 0.0811(7) Uani 1 1 d . . .
O2 O 0.15137(9) 0.5499(2) -0.11271(8) 0.0569(5) Uani 1 1 d . . .
C1 C 0.17093(13) 0.1340(3) 0.13272(11) 0.0451(6) Uani 1 1 d . . .
C2 C 0.19891(19) 0.0436(3) 0.10842(15) 0.0720(9) Uani 1 1 d . . .
H2 H 0.2191 0.0689 0.0822 0.086 Uiso 1 1 calc R . .
C3 C 0.1984(2) -0.0830(4) 0.12119(19) 0.0976(14) Uani 1 1 d . . .
H3 H 0.2177 -0.1425 0.1037 0.117 Uiso 1 1 calc R . .
C4 C 0.1696(2) -0.1212(4) 0.1594(2) 0.0932(13) Uani 1 1 d . . .
H4 H 0.1684 -0.2073 0.1678 0.112 Uiso 1 1 calc R . .
C5 C 0.1422(2) -0.0334(4) 0.1855(2) 0.0964(13) Uani 1 1 d . . .
H5 H 0.1232 -0.0595 0.2124 0.116 Uiso 1 1 calc R . .
C6 C 0.14272(19) 0.0949(3) 0.17209(15) 0.0760(10) Uani 1 1 d . . .
H6 H 0.1238 0.1545 0.1899 0.091 Uiso 1 1 calc R . .
C7 C 0.14069(12) 0.3906(2) 0.15627(11) 0.0419(6) Uani 1 1 d . . .
C8 C 0.18721(16) 0.4503(4) 0.20071(14) 0.0799(11) Uani 1 1 d . . .
H8 H 0.2325 0.4410 0.2056 0.096 Uiso 1 1 calc R . .
C9 C 0.1671(2) 0.5239(4) 0.23793(16) 0.0989(14) Uani 1 1 d . . .
H9 H 0.1991 0.5632 0.2679 0.119 Uiso 1 1 calc R . .
C10 C 0.10134(19) 0.5398(4) 0.23148(15) 0.0765(10) Uani 1 1 d . . .
H10 H 0.0881 0.5873 0.2574 0.092 Uiso 1 1 calc R . .
C11 C 0.05547(18) 0.4853(3) 0.18670(15) 0.0710(10) Uani 1 1 d . . .
H11 H 0.0102 0.4981 0.1810 0.085 Uiso 1 1 calc R . .
C12 C 0.07507(14) 0.4112(3) 0.14962(13) 0.0586(8) Uani 1 1 d . . .
H12 H 0.0427 0.3742 0.1192 0.070 Uiso 1 1 calc R . .
C13 C 0.09890(12) 0.2945(3) 0.04311(11) 0.0430(6) Uani 1 1 d . . .
C14 C 0.05042(15) 0.2019(3) 0.02932(13) 0.0674(9) Uani 1 1 d . . .
H14 H 0.0527 0.1351 0.0543 0.081 Uiso 1 1 calc R . .
C15 C -0.00143(17) 0.2062(4) -0.02065(16) 0.0832(11) Uani 1 1 d . . .
H15 H -0.0345 0.1439 -0.0289 0.100 Uiso 1 1 calc R . .
C16 C -0.00413(19) 0.3017(5) -0.05788(16) 0.1000(14) Uani 1 1 d . . .
H16 H -0.0397 0.3067 -0.0912 0.120 Uiso 1 1 calc R . .
C17 C 0.0447(2) 0.3886(5) -0.04628(18) 0.1205(19) Uani 1 1 d . . .
H17 H 0.0441 0.4509 -0.0728 0.145 Uiso 1 1 calc R . .
C18 C 0.09592(16) 0.3873(4) 0.00436(15) 0.0826(12) Uani 1 1 d . . .
H18 H 0.1286 0.4502 0.0121 0.099 Uiso 1 1 calc R . .
C19 C 0.26550(13) 0.4335(3) -0.03778(10) 0.0419(6) Uani 1 1 d . . .
N20 N 0.23881(11) 0.5488(2) -0.03111(10) 0.0444(5) Uani 1 1 d . . .
H20 H 0.2425(14) 0.569(3) 0.0001(12) 0.050(9) Uiso 1 1 d . . .
C21 C 0.18483(13) 0.6063(3) -0.07122(11) 0.0425(6) Uani 1 1 d . . .
C22 C 0.17206(13) 0.7412(3) -0.05935(11) 0.0435(6) Uani 1 1 d . . .
C23 C 0.22252(15) 0.8227(3) -0.03237(12) 0.0547(7) Uani 1 1 d . . .
H23 H 0.2659 0.7920 -0.0174 0.066 Uiso 1 1 calc R . .
C24 C 0.20970(19) 0.9503(3) -0.02718(14) 0.0701(9) Uani 1 1 d . . .
H24 H 0.2446 1.0055 -0.0095 0.084 Uiso 1 1 calc R . .
C25 C 0.1464(2) 0.9956(3) -0.04784(16) 0.0765(10) Uani 1 1 d . . .
H25 H 0.1378 1.0815 -0.0440 0.092 Uiso 1 1 calc R . .
C26 C 0.0960(2) 0.9154(4) -0.07398(19) 0.0919(13) Uani 1 1 d . . .
H26 H 0.0526 0.9464 -0.0881 0.110 Uiso 1 1 calc R . .
C27 C 0.10844(16) 0.7874(3) -0.07990(15) 0.0715(9) Uani 1 1 d . . .
H27 H 0.0734 0.7328 -0.0979 0.086 Uiso 1 1 calc R . .
N28 N 0.27880(11) 0.4160(2) -0.08676(9) 0.0443(5) Uani 1 1 d . . .
C29 C 0.28834(13) 0.5216(3) -0.12016(11) 0.0434(6) Uani 1 1 d . . .
C30 C 0.33488(16) 0.6137(3) -0.09592(13) 0.0592(8) Uani 1 1 d . . .
H30 H 0.3586 0.6106 -0.0576 0.071 Uiso 1 1 calc R . .
C31 C 0.34606(19) 0.7100(3) -0.12862(16) 0.0726(9) Uani 1 1 d . . .
H31 H 0.3772 0.7730 -0.1122 0.087 Uiso 1 1 calc R . .
C32 C 0.31226(19) 0.7149(3) -0.18469(17) 0.0720(10) Uani 1 1 d . . .
H32 H 0.3204 0.7806 -0.2065 0.086 Uiso 1 1 calc R . .
C33 C 0.26641(17) 0.6234(3) -0.20882(13) 0.0633(9) Uani 1 1 d . . .
H33 H 0.2432 0.6273 -0.2472 0.076 Uiso 1 1 calc R . .
C34 C 0.25380(14) 0.5241(3) -0.17686(12) 0.0511(7) Uani 1 1 d . . .
H34 H 0.2228 0.4610 -0.1934 0.061 Uiso 1 1 calc R . .
C35 C 0.29750(15) 0.2925(3) -0.10191(11) 0.0491(7) Uani 1 1 d . . .
C36 C 0.25172(19) 0.1964(3) -0.11624(14) 0.0675(9) Uani 1 1 d . . .
H36 H 0.2085 0.2081 -0.1153 0.081 Uiso 1 1 calc R . .
C37 C 0.2721(2) 0.0783(4) -0.13258(15) 0.0840(12) Uani 1 1 d . . .
H37 H 0.2424 0.0103 -0.1424 0.101 Uiso 1 1 calc R . .
C38 C 0.3355(2) 0.0654(4) -0.13373(16) 0.0843(11) Uani 1 1 d . . .
H38 H 0.3486 -0.0126 -0.1444 0.101 Uiso 1 1 calc R . .
C39 C 0.3800(2) 0.1610(4) -0.11998(18) 0.0876(12) Uani 1 1 d . . .
H39 H 0.4229 0.1494 -0.1216 0.105 Uiso 1 1 calc R . .
C40 C 0.36139(17) 0.2763(3) -0.10347(14) 0.0675(9) Uani 1 1 d . . .
H40 H 0.3919 0.3429 -0.0934 0.081 Uiso 1 1 calc R . .
C41 C 0.41840(12) 0.4382(3) 0.16317(11) 0.0432(6) Uani 1 1 d . . .
N42 N 0.40280(12) 0.5513(2) 0.13424(11) 0.0541(6) Uani 1 1 d . . .
H42 H 0.3618(14) 0.566(3) 0.1254(12) 0.053(8) Uiso 1 1 d . . .
C43 C 0.43999(15) 0.6103(3) 0.10529(13) 0.0613(8) Uani 1 1 d . . .
C44 C 0.41973(15) 0.7432(3) 0.08605(15) 0.0683(10) Uani 1 1 d . . .
C45 C 0.4374(2) 0.7885(4) 0.04099(17) 0.0983(14) Uani 1 1 d . . .
H45 H 0.4594 0.7356 0.0229 0.118 Uiso 1 1 calc R . .
C46 C 0.4223(3) 0.9129(6) 0.0228(3) 0.129(2) Uani 1 1 d . . .
H46 H 0.4332 0.9433 -0.0080 0.155 Uiso 1 1 calc R . .
C47 C 0.3916(3) 0.9900(6) 0.0503(4) 0.151(3) Uani 1 1 d . . .
H47 H 0.3818 1.0736 0.0380 0.181 Uiso 1 1 calc R . .
C48 C 0.3744(2) 0.9480(4) 0.0957(3) 0.1233(19) Uani 1 1 d . . .
H48 H 0.3538 1.0028 0.1142 0.148 Uiso 1 1 calc R . .
C49 C 0.38825(19) 0.8222(4) 0.11385(19) 0.0882(12) Uani 1 1 d . . .
H49 H 0.3764 0.7919 0.1442 0.106 Uiso 1 1 calc R . .
N50 N 0.48331(10) 0.4244(2) 0.19505(9) 0.0450(5) Uani 1 1 d . . .
C51 C 0.51092(12) 0.3009(3) 0.21296(14) 0.0528(7) Uani 1 1 d . . .
C52 C 0.50688(15) 0.2079(3) 0.17408(18) 0.0730(10) Uani 1 1 d . . .
H52 H 0.4851 0.2233 0.1361 0.088 Uiso 1 1 calc R . .
C53 C 0.5356(2) 0.0901(4) 0.1917(3) 0.115(2) Uani 1 1 d . . .
H53 H 0.5315 0.0245 0.1658 0.138 Uiso 1 1 calc R . .
C54 C 0.5697(2) 0.0713(5) 0.2474(4) 0.149(3) Uani 1 1 d . . .
H54 H 0.5896 -0.0075 0.2592 0.179 Uiso 1 1 calc R . .
C55 C 0.5752(2) 0.1628(5) 0.2849(3) 0.123(2) Uani 1 1 d . . .
H55 H 0.5996 0.1482 0.3225 0.148 Uiso 1 1 calc R . .
C56 C 0.54514(15) 0.2799(4) 0.26892(17) 0.0820(11) Uani 1 1 d . . .
H56 H 0.5480 0.3433 0.2955 0.098 Uiso 1 1 calc R . .
C57 C 0.52460(13) 0.5327(3) 0.21918(12) 0.0464(6) Uani 1 1 d . . .
C58 C 0.58832(13) 0.5390(3) 0.21708(13) 0.0549(7) Uani 1 1 d . . .
H58 H 0.6035 0.4783 0.1970 0.066 Uiso 1 1 calc R . .
C59 C 0.62970(15) 0.6355(3) 0.24476(15) 0.0656(9) Uani 1 1 d . . .
H59 H 0.6732 0.6392 0.2437 0.079 Uiso 1 1 calc R . .
C60 C 0.60802(17) 0.7251(3) 0.27348(15) 0.0742(10) Uani 1 1 d . . .
H60 H 0.6368 0.7889 0.2929 0.089 Uiso 1 1 calc R . .
C61 C 0.54385(19) 0.7216(4) 0.27388(17) 0.0847(11) Uani 1 1 d . . .
H61 H 0.5284 0.7853 0.2924 0.102 Uiso 1 1 calc R . .
C62 C 0.50114(16) 0.6241(3) 0.24689(15) 0.0694(9) Uani 1 1 d . . .
H62 H 0.4575 0.6210 0.2477 0.083 Uiso 1 1 calc R . .
O3 O 0.4664(4) 0.3181(9) 0.0382(3) 0.156(5) Uani 0.464(11) 1 d P . .

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 0.03827(17) 0.0395(2) 0.04553(19) 0.00256(15) 0.01130(13) 0.00110(14)
S1 0.0852(5) 0.0427(4) 0.0484(4) 0.0086(3) 0.0311(4) 0.0191(4)
S2 0.0376(3) 0.0444(4) 0.0534(4) 0.0137(3) 0.0057(3) -0.0017(3)
Cl1 0.0576(4) 0.0345(4) 0.0498(4) -0.0014(3) 0.0137(3) 0.0087(3)
P1 0.0355(3) 0.0383(4) 0.0388(3) 0.0002(3) 0.0104(3) 0.0028(3)
O1 0.0746(16) 0.0918(19) 0.0827(17) 0.0228(15) 0.0332(13) 0.0020(15)
O2 0.0555(11) 0.0569(13) 0.0541(12) -0.0085(11) 0.0117(10) -0.0022(10)
C1 0.0445(14) 0.0408(16) 0.0482(15) 0.0024(13) 0.0125(12) 0.0014(12)
C2 0.103(3) 0.0473(19) 0.070(2) 0.0028(18) 0.035(2) 0.0121(19)
C3 0.144(4) 0.043(2) 0.106(3) -0.002(2) 0.041(3) 0.016(2)
C4 0.100(3) 0.047(2) 0.119(4) 0.022(2) 0.016(3) 0.002(2)
C5 0.113(3) 0.074(3) 0.117(3) 0.038(3) 0.059(3) -0.001(3)
C6 0.098(3) 0.058(2) 0.089(3) 0.0252(19) 0.054(2) 0.0192(19)
C7 0.0426(13) 0.0401(15) 0.0440(14) -0.0022(13) 0.0154(11) 0.0007(12)
C8 0.0525(18) 0.116(3) 0.065(2) -0.034(2) 0.0104(16) -0.004(2)
C9 0.085(3) 0.137(4) 0.072(2) -0.058(3) 0.023(2) -0.011(3)
C10 0.091(3) 0.076(3) 0.075(2) -0.022(2) 0.044(2) 0.007(2)
C11 0.067(2) 0.079(3) 0.073(2) -0.009(2) 0.0325(18) 0.0168(18)
C12 0.0474(15) 0.069(2) 0.0580(18) -0.0110(16) 0.0150(13) 0.0088(15)
C13 0.0408(13) 0.0466(16) 0.0399(14) -0.0009(13) 0.0105(11) -0.0006(12)
C14 0.0661(19) 0.062(2) 0.0615(19) 0.0031(17) 0.0022(16) -0.0130(17)
C15 0.066(2) 0.089(3) 0.076(2) -0.011(2) -0.0026(18) -0.027(2)
C16 0.073(2) 0.140(4) 0.060(2) 0.016(3) -0.0168(18) -0.023(3)
C17 0.081(3) 0.160(5) 0.085(3) 0.062(3) -0.024(2) -0.038(3)
C18 0.0565(18) 0.096(3) 0.073(2) 0.034(2) -0.0092(16) -0.0214(19)
C19 0.0500(14) 0.0359(15) 0.0413(14) -0.0002(12) 0.0165(12) 0.0005(12)
N20 0.0602(14) 0.0380(13) 0.0354(12) 0.0006(11) 0.0160(11) 0.0086(11)
C21 0.0467(14) 0.0423(16) 0.0411(14) 0.0021(13) 0.0178(12) 0.0003(13)
C22 0.0513(15) 0.0392(15) 0.0425(14) 0.0060(13) 0.0185(12) 0.0090(13)
C23 0.0628(18) 0.0436(17) 0.0542(17) 0.0004(15) 0.0139(14) 0.0072(15)
C24 0.090(2) 0.0472(19) 0.071(2) -0.0057(18) 0.0223(19) -0.0024(19)
C25 0.104(3) 0.047(2) 0.086(3) 0.0028(19) 0.042(2) 0.019(2)
C26 0.079(3) 0.073(3) 0.130(4) 0.013(3) 0.042(3) 0.038(2)
C27 0.0551(18) 0.062(2) 0.095(3) -0.003(2) 0.0216(17) 0.0100(17)
N28 0.0601(13) 0.0338(12) 0.0445(12) -0.0003(10) 0.0243(11) 0.0018(11)
C29 0.0528(15) 0.0360(15) 0.0482(15) 0.0033(13) 0.0256(13) 0.0080(13)
C30 0.075(2) 0.0464(18) 0.0571(18) -0.0031(16) 0.0221(16) -0.0070(16)
C31 0.094(3) 0.047(2) 0.085(3) 0.0023(19) 0.042(2) -0.0131(18)
C32 0.094(2) 0.050(2) 0.090(3) 0.021(2) 0.054(2) 0.011(2)
C33 0.070(2) 0.072(2) 0.0532(18) 0.0204(18) 0.0277(16) 0.0260(19)
C34 0.0499(15) 0.0566(19) 0.0498(16) 0.0026(15) 0.0202(13) 0.0085(14)
C35 0.0721(18) 0.0359(15) 0.0411(15) -0.0003(13) 0.0210(13) 0.0034(15)
C36 0.093(2) 0.050(2) 0.065(2) -0.0052(17) 0.0326(18) -0.0116(18)
C37 0.138(4) 0.048(2) 0.068(2) -0.0072(18) 0.036(2) -0.021(2)
C38 0.127(4) 0.059(2) 0.080(3) 0.002(2) 0.051(3) 0.022(3)
C39 0.100(3) 0.067(3) 0.106(3) -0.003(2) 0.048(2) 0.021(2)
C40 0.074(2) 0.057(2) 0.078(2) -0.0028(18) 0.0322(18) 0.0120(17)
C41 0.0401(13) 0.0379(15) 0.0481(15) 0.0067(13) 0.0092(11) 0.0037(12)
N42 0.0375(12) 0.0476(15) 0.0701(16) 0.0174(13) 0.0073(12) -0.0011(12)
C43 0.0455(16) 0.064(2) 0.0635(19) 0.0160(17) 0.0026(14) -0.0114(16)
C44 0.0508(17) 0.061(2) 0.074(2) 0.0246(19) -0.0077(16) -0.0192(16)
C45 0.086(3) 0.101(3) 0.086(3) 0.038(3) -0.003(2) -0.036(2)
C46 0.109(4) 0.111(5) 0.127(5) 0.072(4) -0.017(3) -0.041(3)
C47 0.112(5) 0.076(4) 0.217(8) 0.066(5) -0.013(5) -0.030(3)
C48 0.096(3) 0.055(3) 0.189(6) 0.019(3) 0.005(3) -0.008(2)
C49 0.075(2) 0.055(2) 0.119(3) 0.016(2) 0.010(2) -0.007(2)
N50 0.0355(11) 0.0349(12) 0.0570(13) 0.0053(11) 0.0042(10) -0.0009(10)
C51 0.0350(13) 0.0376(16) 0.082(2) 0.0138(16) 0.0137(14) -0.0004(12)
C52 0.0538(17) 0.0477(19) 0.127(3) -0.002(2) 0.043(2) 0.0010(16)
C53 0.067(3) 0.050(2) 0.247(7) 0.003(3) 0.078(4) 0.008(2)
C54 0.045(2) 0.067(3) 0.334(11) 0.085(5) 0.060(4) 0.011(3)
C55 0.051(2) 0.112(4) 0.177(5) 0.104(4) -0.004(3) -0.006(3)
C56 0.0512(17) 0.082(3) 0.094(3) 0.042(2) -0.0021(18) -0.0080(18)
C57 0.0426(14) 0.0391(16) 0.0533(16) 0.0017(13) 0.0097(12) 0.0005(12)
C58 0.0434(15) 0.0463(17) 0.074(2) -0.0139(16) 0.0166(14) -0.0020(13)
C59 0.0480(16) 0.057(2) 0.090(2) -0.0118(19) 0.0194(16) -0.0120(15)
C60 0.068(2) 0.059(2) 0.089(3) -0.018(2) 0.0163(19) -0.0174(18)
C61 0.088(3) 0.069(2) 0.099(3) -0.040(2) 0.032(2) -0.006(2)
C62 0.0541(17) 0.072(2) 0.087(2) -0.021(2) 0.0297(17) -0.0053(17)
O3 0.159(8) 0.174(9) 0.140(7) -0.039(6) 0.054(6) 0.016(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 P1 2.2416(7) . ?
Cu1 S2 2.3076(7) . ?
Cu1 S1 2.3383(8) . ?
Cu1 Cl1 2.3649(7) 1 ?
Cu1 Cl1 2.3649(7) . ?
S1 C19 1.673(3) . ?
S2 C41 1.667(3) . ?
P1 C7 1.817(3) . ?
P1 C1 1.820(3) . ?
P1 C13 1.820(3) . ?
O1 C43 1.215(4) . ?
O2 C21 1.208(3) . ?
C1 C2 1.360(4) . ?
C1 C6 1.369(4) . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.349(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.361(4) . ?
C7 C8 1.378(4) . ?
C8 C9 1.378(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.352(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.362(4) . ?
C13 C14 1.373(4) . ?
C14 C15 1.375(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.337(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N28 1.357(3) . ?
C19 N20 1.367(3) . ?
N20 C21 1.393(3) . ?
N20 H20 0.79(3) . ?
C21 C22 1.487(4) . ?
C22 C23 1.365(4) . ?
C22 C27 1.366(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.351(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
N28 C35 1.440(3) . ?
N28 C29 1.441(3) . ?
C29 C30 1.374(4) . ?
C29 C34 1.374(4) . ?
C30 C31 1.368(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.358(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.364(4) . ?
C35 C40 1.374(4) . ?
C36 C37 1.415(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.356(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.341(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.376(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 N50 1.356(3) . ?
C41 N42 1.374(4) . ?
N42 C43 1.376(4) . ?
N42 H42 0.84(3) . ?
C43 C44 1.493(5) . ?
C44 C45 1.383(5) . ?
C44 C49 1.383(5) . ?
C45 C46 1.384(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.355(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.374(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.395(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
N50 C51 1.432(3) . ?
N50 C57 1.442(3) . ?
C51 C52 1.362(4) . ?
C51 C56 1.374(4) . ?
C52 C53 1.384(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.364(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.323(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.366(4) . ?
C57 C58 1.367(4) . ?
C58 C59 1.371(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.350(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.360(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.389(5) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 S2 114.97(3) . . ?
P1 Cu1 S1 117.44(3) . . ?
S2 Cu1 S1 100.63(3) . . ?
P1 Cu1 Cl1 107.22(3) . 1 ?
S2 Cu1 Cl1 108.04(3) . 1 ?
S1 Cu1 Cl1 108.05(3) . 1 ?
P1 Cu1 Cl1 107.22(3) . . ?
S2 Cu1 Cl1 108.04(3) . . ?
S1 Cu1 Cl1 108.05(3) . . ?
Cl1 Cu1 Cl1 0.00(4) 1 . ?
C19 S1 Cu1 114.56(9) . . ?
C41 S2 Cu1 109.59(9) . . ?
C7 P1 C1 104.21(12) . . ?
C7 P1 C13 104.13(12) . . ?
C1 P1 C13 101.97(12) . . ?
C7 P1 Cu1 112.19(9) . . ?
C1 P1 Cu1 120.34(9) . . ?
C13 P1 Cu1 112.31(9) . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 P1 117.4(2) . . ?
C6 C1 P1 124.8(2) . . ?
C1 C2 C3 122.3(4) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C7 C8 117.5(3) . . ?
C12 C7 P1 123.7(2) . . ?
C8 C7 P1 118.6(2) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 121.6(3) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C18 C13 C14 117.7(3) . . ?
C18 C13 P1 117.4(2) . . ?
C14 C13 P1 124.8(2) . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 120.4(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N28 C19 N20 116.3(2) . . ?
N28 C19 S1 121.6(2) . . ?
N20 C19 S1 121.94(19) . . ?
C19 N20 C21 124.7(2) . . ?
C19 N20 H20 116(2) . . ?
C21 N20 H20 113(2) . . ?
O2 C21 N20 121.7(3) . . ?
O2 C21 C22 123.0(2) . . ?
N20 C21 C22 115.3(2) . . ?
C23 C22 C27 118.9(3) . . ?
C23 C22 C21 122.1(2) . . ?
C27 C22 C21 118.8(3) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.1(3) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C19 N28 C35 120.9(2) . . ?
C19 N28 C29 122.0(2) . . ?
C35 N28 C29 115.9(2) . . ?
C30 C29 C34 120.8(3) . . ?
C30 C29 N28 119.9(3) . . ?
C34 C29 N28 119.2(3) . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 118.2(3) . . ?
C29 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C36 C35 C40 121.4(3) . . ?
C36 C35 N28 120.2(3) . . ?
C40 C35 N28 118.3(3) . . ?
C35 C36 C37 117.8(3) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C37 122.4(4) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 119.7(3) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
N50 C41 N42 115.4(2) . . ?
N50 C41 S2 122.1(2) . . ?
N42 C41 S2 122.32(19) . . ?
C41 N42 C43 125.8(3) . . ?
C41 N42 H42 111(2) . . ?
C43 N42 H42 120(2) . . ?
O1 C43 N42 121.9(3) . . ?
O1 C43 C44 122.2(3) . . ?
N42 C43 C44 115.9(3) . . ?
C45 C44 C49 120.3(4) . . ?
C45 C44 C43 117.4(4) . . ?
C49 C44 C43 122.1(3) . . ?
C44 C45 C46 119.9(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 119.6(6) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 121.8(6) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C49 119.3(6) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C48 119.2(5) . . ?
C44 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C41 N50 C51 121.0(2) . . ?
C41 N50 C57 121.7(2) . . ?
C51 N50 C57 116.7(2) . . ?
C52 C51 C56 120.4(3) . . ?
C52 C51 N50 119.9(3) . . ?
C56 C51 N50 119.6(3) . . ?
C51 C52 C53 119.4(4) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 119.3(5) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 121.3(5) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 120.7(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 118.8(5) . . ?
C51 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C62 C57 C58 120.6(3) . . ?
C62 C57 N50 119.7(2) . . ?
C58 C57 N50 119.6(3) . . ?
C57 C58 C59 119.6(3) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C60 C59 C58 120.8(3) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 119.7(3) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C62 120.7(3) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 118.6(3) . . ?
C57 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?

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 C19 102.82(11) . . . . ?
S2 Cu1 S1 C19 -131.63(11) . . . . ?
Cl1 Cu1 S1 C19 -18.51(11) 1 . . . ?
Cl1 Cu1 S1 C19 -18.51(11) . . . . ?
P1 Cu1 S2 C41 -157.92(10) . . . . ?
S1 Cu1 S2 C41 74.88(11) . . . . ?
Cl1 Cu1 S2 C41 -38.25(11) 1 . . . ?
Cl1 Cu1 S2 C41 -38.25(11) . . . . ?
P1 Cu1 Cl1 Cl1 0.00(3) . . . 1 ?
S2 Cu1 Cl1 Cl1 0.00(4) . . . 1 ?
S1 Cu1 Cl1 Cl1 0.00(3) . . . 1 ?
S2 Cu1 P1 C7 82.89(10) . . . . ?
S1 Cu1 P1 C7 -159.00(9) . . . . ?
Cl1 Cu1 P1 C7 -37.24(9) 1 . . . ?
Cl1 Cu1 P1 C7 -37.24(9) . . . . ?
S2 Cu1 P1 C1 -40.20(11) . . . . ?
S1 Cu1 P1 C1 77.90(11) . . . . ?
Cl1 Cu1 P1 C1 -160.33(10) 1 . . . ?
Cl1 Cu1 P1 C1 -160.33(10) . . . . ?
S2 Cu1 P1 C13 -160.21(10) . . . . ?
S1 Cu1 P1 C13 -42.10(10) . . . . ?
Cl1 Cu1 P1 C13 79.66(10) 1 . . . ?
Cl1 Cu1 P1 C13 79.66(10) . . . . ?
C7 P1 C1 C2 -171.9(2) . . . . ?
C13 P1 C1 C2 79.9(3) . . . . ?
Cu1 P1 C1 C2 -45.1(3) . . . . ?
C7 P1 C1 C6 11.5(3) . . . . ?
C13 P1 C1 C6 -96.6(3) . . . . ?
Cu1 P1 C1 C6 138.4(3) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
P1 C1 C2 C3 -175.4(3) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
P1 C1 C6 C5 175.5(3) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C1 P1 C7 C12 -86.8(3) . . . . ?
C13 P1 C7 C12 19.7(3) . . . . ?
Cu1 P1 C7 C12 141.4(2) . . . . ?
C1 P1 C7 C8 97.1(3) . . . . ?
C13 P1 C7 C8 -156.4(3) . . . . ?
Cu1 P1 C7 C8 -34.7(3) . . . . ?
C12 C7 C8 C9 2.5(6) . . . . ?
P1 C7 C8 C9 178.9(3) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C9 C10 C11 -2.1(7) . . . . ?
C9 C10 C11 C12 2.5(6) . . . . ?
C8 C7 C12 C11 -2.1(5) . . . . ?
P1 C7 C12 C11 -178.3(3) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C7 P1 C13 C18 92.1(3) . . . . ?
C1 P1 C13 C18 -159.7(3) . . . . ?
Cu1 P1 C13 C18 -29.5(3) . . . . ?
C7 P1 C13 C14 -91.7(3) . . . . ?
C1 P1 C13 C14 16.5(3) . . . . ?
Cu1 P1 C13 C14 146.6(2) . . . . ?
C18 C13 C14 C15 -3.3(5) . . . . ?
P1 C13 C14 C15 -179.4(3) . . . . ?
C13 C14 C15 C16 1.6(6) . . . . ?
C14 C15 C16 C17 2.0(7) . . . . ?
C15 C16 C17 C18 -3.8(8) . . . . ?
C14 C13 C18 C17 1.5(6) . . . . ?
P1 C13 C18 C17 177.9(4) . . . . ?
C16 C17 C18 C13 2.1(8) . . . . ?
Cu1 S1 C19 N28 177.25(18) . . . . ?
Cu1 S1 C19 N20 1.0(3) . . . . ?
N28 C19 N20 C21 48.6(4) . . . . ?
S1 C19 N20 C21 -135.0(2) . . . . ?
C19 N20 C21 O2 10.2(4) . . . . ?
C19 N20 C21 C22 -169.4(2) . . . . ?
O2 C21 C22 C23 -146.5(3) . . . . ?
N20 C21 C22 C23 33.1(4) . . . . ?
O2 C21 C22 C27 28.4(4) . . . . ?
N20 C21 C22 C27 -152.0(3) . . . . ?
C27 C22 C23 C24 -1.6(4) . . . . ?
C21 C22 C23 C24 173.3(3) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C23 C24 C25 C26 -0.6(6) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C23 C22 C27 C26 1.0(5) . . . . ?
C21 C22 C27 C26 -174.1(3) . . . . ?
C25 C26 C27 C22 -0.1(6) . . . . ?
N20 C19 N28 C35 -170.7(2) . . . . ?
S1 C19 N28 C35 12.9(4) . . . . ?
N20 C19 N28 C29 22.2(4) . . . . ?
S1 C19 N28 C29 -154.2(2) . . . . ?
C19 N28 C29 C30 54.0(3) . . . . ?
C35 N28 C29 C30 -113.7(3) . . . . ?
C19 N28 C29 C34 -130.3(3) . . . . ?
C35 N28 C29 C34 62.0(3) . . . . ?
C34 C29 C30 C31 1.0(4) . . . . ?
N28 C29 C30 C31 176.6(3) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C30 C29 C34 C33 -1.0(4) . . . . ?
N28 C29 C34 C33 -176.7(2) . . . . ?
C32 C33 C34 C29 0.7(4) . . . . ?
C19 N28 C35 C36 69.8(4) . . . . ?
C29 N28 C35 C36 -122.3(3) . . . . ?
C19 N28 C35 C40 -112.5(3) . . . . ?
C29 N28 C35 C40 55.4(3) . . . . ?
C40 C35 C36 C37 0.3(5) . . . . ?
N28 C35 C36 C37 177.9(3) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C37 C38 C39 C40 0.7(6) . . . . ?
C36 C35 C40 C39 0.2(5) . . . . ?
N28 C35 C40 C39 -177.4(3) . . . . ?
C38 C39 C40 C35 -0.8(6) . . . . ?
Cu1 S2 C41 N50 -173.1(2) . . . . ?
Cu1 S2 C41 N42 11.4(3) . . . . ?
N50 C41 N42 C43 43.2(4) . . . . ?
S2 C41 N42 C43 -141.0(3) . . . . ?
C41 N42 C43 O1 10.6(5) . . . . ?
C41 N42 C43 C44 -169.3(3) . . . . ?
O1 C43 C44 C45 23.3(5) . . . . ?
N42 C43 C44 C45 -156.8(3) . . . . ?
O1 C43 C44 C49 -152.6(3) . . . . ?
N42 C43 C44 C49 27.2(4) . . . . ?
C49 C44 C45 C46 -1.3(5) . . . . ?
C43 C44 C45 C46 -177.4(3) . . . . ?
C44 C45 C46 C47 1.5(7) . . . . ?
C45 C46 C47 C48 -0.4(9) . . . . ?
C46 C47 C48 C49 -0.8(9) . . . . ?
C45 C44 C49 C48 0.2(5) . . . . ?
C43 C44 C49 C48 176.0(3) . . . . ?
C47 C48 C49 C44 0.9(6) . . . . ?
N42 C41 N50 C51 -160.5(3) . . . . ?
S2 C41 N50 C51 23.8(4) . . . . ?
N42 C41 N50 C57 28.8(4) . . . . ?
S2 C41 N50 C57 -147.0(2) . . . . ?
C41 N50 C51 C52 55.5(4) . . . . ?
C57 N50 C51 C52 -133.3(3) . . . . ?
C41 N50 C51 C56 -128.7(3) . . . . ?
C57 N50 C51 C56 42.5(4) . . . . ?
C56 C51 C52 C53 2.3(4) . . . . ?
N50 C51 C52 C53 178.0(3) . . . . ?
C51 C52 C53 C54 -2.8(5) . . . . ?
C52 C53 C54 C55 0.9(7) . . . . ?
C53 C54 C55 C56 1.4(8) . . . . ?
C52 C51 C56 C55 -0.1(5) . . . . ?
N50 C51 C56 C55 -175.8(3) . . . . ?
C54 C55 C56 C51 -1.8(6) . . . . ?
C41 N50 C57 C62 47.5(4) . . . . ?
C51 N50 C57 C62 -123.6(3) . . . . ?
C41 N50 C57 C58 -136.5(3) . . . . ?
C51 N50 C57 C58 52.4(4) . . . . ?
C62 C57 C58 C59 2.3(5) . . . . ?
N50 C57 C58 C59 -173.7(3) . . . . ?
C57 C58 C59 C60 -0.8(5) . . . . ?
C58 C59 C60 C61 -1.6(6) . . . . ?
C59 C60 C61 C62 2.5(6) . . . . ?
C58 C57 C62 C61 -1.4(5) . . . . ?
N50 C57 C62 C61 174.6(3) . . . . ?
C60 C61 C62 C57 -1.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N20 H20 Cl1 0.79(3) 2.35(3) 3.136(2) 173(3) 1
N42 H42 Cl1 0.84(3) 2.30(3) 3.132(3) 176(3) 1
C52 H52 O3 0.93 2.56 3.434(10) 157.5 1
C3 H3 Cl1 0.93 2.75 3.566(4) 147.0 1_545
C45 H45 O3 0.93 2.58 3.452(9) 156.0 3_665

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.059

#===END

# Attachment '- CCDC 821179.cif'

# Karvembu, complex2 recalculated.

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 821179'
#TrackingRef '- CCDC 821179.cif'

# start Validation Reply Form
_vrf_PLAT241_complex2            
;
PROBLEM:
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C17, C35, C36
RESPONSE:
The crystal structure shows relatively large thermal parameters for
the atoms of three phenyl rings (C13-18, C25-30, C31-36). One ethyl
group (C41, C42) of the carbamate unit was apparently disordered and
had to be refined with distance constraints. These features are
responsible for a larger number of checkCIF alerts, including
short C-C ring bond lengths.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;Chloro-bis(triphenylphosphine)-(N-
diethyl(carbamothioyl)benzamide)copper(i)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 Cl Cu N2 O P2 S'
_chemical_formula_sum            'C48 H46 Cl Cu N2 O P2 S'
_chemical_formula_weight         859.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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)/c

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

_cell_length_a                   10.1804(6)
_cell_length_b                   19.6686(12)
_cell_length_c                   22.4500(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.886(3)
_cell_angle_gamma                90.00
_cell_volume                     4398.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   'program SADABS'

_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  'Bruker Smart CCD'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40854
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         28.34
_reflns_number_total             10900
_reflns_number_gt                4776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         10900
_refine_ls_number_parameters     510
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_restrained_S_all      0.846
_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 0.21867(4) 0.26572(2) 0.215673(17) 0.06218(15) Uani 1 1 d . . .
P1 P 0.32935(8) 0.24904(4) 0.31375(4) 0.0607(2) Uani 1 1 d . . .
P2 P 0.24437(9) 0.35221(4) 0.15177(4) 0.0650(2) Uani 1 1 d . . .
Cl1 Cl -0.00666(8) 0.25267(5) 0.21816(5) 0.0880(3) Uani 1 1 d . . .
S1 S 0.29264(9) 0.17090(5) 0.16204(5) 0.0833(3) Uani 1 1 d . . .
O1 O 0.0200(3) 0.06317(17) 0.05313(15) 0.1337(12) Uani 1 1 d . . .
C1 C 0.2751(3) 0.30662(17) 0.36859(14) 0.0622(8) Uani 1 1 d . . .
C2 C 0.2846(4) 0.37511(19) 0.35880(17) 0.0859(11) Uani 1 1 d . . .
H2 H 0.3203 0.3901 0.3262 0.103 Uiso 1 1 calc R . .
C3 C 0.2426(4) 0.4217(2) 0.3960(2) 0.1031(13) Uani 1 1 d . . .
H3 H 0.2499 0.4679 0.3885 0.124 Uiso 1 1 calc R . .
C4 C 0.1902(4) 0.4009(3) 0.4439(2) 0.1086(15) Uani 1 1 d . . .
H4 H 0.1608 0.4327 0.4689 0.130 Uiso 1 1 calc R . .
C5 C 0.1810(4) 0.3332(3) 0.45510(19) 0.1080(14) Uani 1 1 d . . .
H5 H 0.1456 0.3187 0.4880 0.130 Uiso 1 1 calc R . .
C6 C 0.2245(4) 0.2853(2) 0.41743(16) 0.0852(10) Uani 1 1 d . . .
H6 H 0.2192 0.2391 0.4255 0.102 Uiso 1 1 calc R . .
C7 C 0.5118(3) 0.26077(15) 0.32976(15) 0.0646(8) Uani 1 1 d . . .
C8 C 0.5810(3) 0.24163(16) 0.28591(18) 0.0756(10) Uani 1 1 d . . .
H8 H 0.5344 0.2235 0.2493 0.091 Uiso 1 1 calc R . .
C9 C 0.7189(4) 0.24890(18) 0.2954(2) 0.0904(12) Uani 1 1 d . . .
H9 H 0.7643 0.2356 0.2654 0.108 Uiso 1 1 calc R . .
C10 C 0.7888(4) 0.2757(2) 0.3491(3) 0.1044(14) Uani 1 1 d . . .
H10 H 0.8815 0.2806 0.3558 0.125 Uiso 1 1 calc R . .
C11 C 0.7201(4) 0.2949(3) 0.3925(2) 0.1137(15) Uani 1 1 d . . .
H11 H 0.7671 0.3128 0.4290 0.136 Uiso 1 1 calc R . .
C12 C 0.5846(4) 0.2885(2) 0.38349(17) 0.0933(12) Uani 1 1 d . . .
H12 H 0.5401 0.3028 0.4135 0.112 Uiso 1 1 calc R . .
C13 C 0.3093(5) 0.16459(19) 0.34452(17) 0.0843(11) Uani 1 1 d . . .
C14 C 0.4100(6) 0.1300(3) 0.3796(3) 0.143(2) Uani 1 1 d . . .
H14 H 0.4957 0.1487 0.3886 0.172 Uiso 1 1 calc R . .
C15 C 0.3869(9) 0.0654(3) 0.4030(4) 0.197(4) Uani 1 1 d . . .
H15 H 0.4583 0.0422 0.4269 0.236 Uiso 1 1 calc R . .
C16 C 0.2688(12) 0.0376(3) 0.3920(4) 0.188(4) Uani 1 1 d . . .
H16 H 0.2553 -0.0050 0.4076 0.226 Uiso 1 1 calc R . .
C17 C 0.1682(10) 0.0713(4) 0.3582(3) 0.231(5) Uani 1 1 d . . .
H17 H 0.0830 0.0520 0.3510 0.277 Uiso 1 1 calc R . .
C18 C 0.1848(7) 0.1354(3) 0.3328(2) 0.172(3) Uani 1 1 d . . .
H18 H 0.1124 0.1574 0.3084 0.207 Uiso 1 1 calc R . .
C19 C 0.2386(3) 0.43934(16) 0.17945(15) 0.0674(8) Uani 1 1 d . . .
C20 C 0.3053(4) 0.49286(19) 0.16163(19) 0.0986(12) Uani 1 1 d . . .
H20 H 0.3623 0.4853 0.1348 0.118 Uiso 1 1 calc R . .
C21 C 0.2914(5) 0.5578(2) 0.1820(2) 0.1205(16) Uani 1 1 d . . .
H21 H 0.3364 0.5934 0.1677 0.145 Uiso 1 1 calc R . .
C22 C 0.2146(6) 0.5702(2) 0.2219(2) 0.1315(19) Uani 1 1 d . . .
H22 H 0.2072 0.6141 0.2364 0.158 Uiso 1 1 calc R . .
C23 C 0.1464(6) 0.5174(3) 0.2414(2) 0.141(2) Uani 1 1 d . . .
H23 H 0.0925 0.5252 0.2695 0.169 Uiso 1 1 calc R . .
C24 C 0.1575(4) 0.45199(19) 0.21923(19) 0.0977(12) Uani 1 1 d . . .
H24 H 0.1089 0.4166 0.2318 0.117 Uiso 1 1 calc R . .
C25 C 0.4024(4) 0.34948(16) 0.12510(16) 0.0758(9) Uani 1 1 d . . .
C26 C 0.4105(6) 0.3392(3) 0.0665(2) 0.159(2) Uani 1 1 d . . .
H26 H 0.3333 0.3347 0.0363 0.191 Uiso 1 1 calc R . .
C27 C 0.5398(8) 0.3355(4) 0.0522(3) 0.199(4) Uani 1 1 d . . .
H27 H 0.5467 0.3299 0.0118 0.239 Uiso 1 1 calc R . .
C28 C 0.6518(7) 0.3398(3) 0.0951(4) 0.151(2) Uani 1 1 d . . .
H28 H 0.7352 0.3361 0.0846 0.181 Uiso 1 1 calc R . .
C29 C 0.6441(5) 0.3493(2) 0.1518(3) 0.1167(15) Uani 1 1 d . . .
H29 H 0.7215 0.3530 0.1819 0.140 Uiso 1 1 calc R . .
C30 C 0.5195(4) 0.35375(19) 0.1661(2) 0.0917(11) Uani 1 1 d . . .
H30 H 0.5155 0.3601 0.2068 0.110 Uiso 1 1 calc R . .
C31 C 0.1139(4) 0.35297(18) 0.08242(16) 0.0796(10) Uani 1 1 d . . .
C32 C 0.0439(5) 0.2985(2) 0.06387(18) 0.1137(15) Uani 1 1 d . . .
H32 H 0.0598 0.2592 0.0873 0.136 Uiso 1 1 calc R . .
C33 C -0.0528(5) 0.2970(3) 0.0109(2) 0.1374(19) Uani 1 1 d . . .
H33 H -0.0976 0.2564 -0.0008 0.165 Uiso 1 1 calc R . .
C34 C -0.0834(5) 0.3503(3) -0.0232(2) 0.1286(18) Uani 1 1 d . . .
H34 H -0.1477 0.3485 -0.0592 0.154 Uiso 1 1 calc R . .
C35 C -0.0209(10) 0.4055(3) -0.0049(4) 0.290(6) Uani 1 1 d . . .
H35 H -0.0419 0.4450 -0.0277 0.349 Uiso 1 1 calc R . .
C36 C 0.0778(8) 0.4077(3) 0.0481(3) 0.264(5) Uani 1 1 d . . .
H36 H 0.1200 0.4489 0.0601 0.317 Uiso 1 1 calc R . .
C37 C 0.1864(3) 0.10549(17) 0.15683(17) 0.0810(10) Uani 1 1 d . . .
N38 N 0.2239(3) 0.04217(18) 0.1655(2) 0.1446(17) Uani 1 1 d D . .
C39 C 0.1301(5) -0.0187(3) 0.1604(4) 0.180(3) Uani 1 1 d . . .
H39A H 0.0391 -0.0022 0.1568 0.216 Uiso 1 1 calc R . .
H39B H 0.1339 -0.0430 0.1231 0.216 Uiso 1 1 calc R . .
C40 C 0.1578(7) -0.0640(3) 0.2085(4) 0.210(4) Uani 1 1 d . . .
H40A H 0.2412 -0.0868 0.2082 0.315 Uiso 1 1 calc R . .
H40B H 0.0870 -0.0970 0.2045 0.315 Uiso 1 1 calc R . .
H40C H 0.1646 -0.0398 0.2461 0.315 Uiso 1 1 calc R . .
C41 C 0.3859(7) 0.0252(3) 0.1850(4) 0.271(6) Uani 1 1 d D . .
H41A H 0.4336 0.0668 0.1988 0.325 Uiso 1 1 calc R . .
H41B H 0.4005 -0.0063 0.2191 0.325 Uiso 1 1 calc R . .
C42 C 0.4398(8) -0.0025(5) 0.1386(5) 0.409(10) Uani 1 1 d D . .
H42A H 0.5209 -0.0265 0.1557 0.614 Uiso 1 1 calc R . .
H42B H 0.4593 0.0332 0.1126 0.614 Uiso 1 1 calc R . .
H42C H 0.3764 -0.0335 0.1153 0.614 Uiso 1 1 calc R . .
N43 N 0.0472(3) 0.11713(14) 0.14351(14) 0.0692(7) Uani 1 1 d . . .
H43 H 0.019(3) 0.1543(16) 0.1622(14) 0.077(10) Uiso 1 1 d . . .
C44 C -0.0301(4) 0.09614(19) 0.08915(18) 0.0845(11) Uani 1 1 d . . .
C45 C -0.1763(4) 0.11194(19) 0.07731(17) 0.0809(10) Uani 1 1 d . . .
C46 C -0.2368(4) 0.1470(2) 0.1164(2) 0.0998(13) Uani 1 1 d . . .
H46 H -0.1849 0.1640 0.1523 0.120 Uiso 1 1 calc R . .
C47 C -0.3737(5) 0.1578(3) 0.1039(3) 0.1322(18) Uani 1 1 d . . .
H47 H -0.4126 0.1827 0.1310 0.159 Uiso 1 1 calc R . .
C48 C -0.4503(6) 0.1330(4) 0.0536(4) 0.152(2) Uani 1 1 d . . .
H48 H -0.5426 0.1401 0.0462 0.182 Uiso 1 1 calc R . .
C49 C -0.3965(7) 0.0977(4) 0.0132(3) 0.149(3) Uani 1 1 d . . .
H49 H -0.4516 0.0812 -0.0220 0.178 Uiso 1 1 calc R . .
C50 C -0.2549(6) 0.0854(2) 0.0242(2) 0.1246(17) Uani 1 1 d . . .
H50 H -0.2168 0.0606 -0.0032 0.150 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 0.0605(2) 0.0643(3) 0.0651(3) -0.00687(18) 0.02085(18) -0.00734(18)
P1 0.0680(5) 0.0589(5) 0.0608(5) -0.0023(4) 0.0262(4) -0.0014(4)
P2 0.0727(5) 0.0601(5) 0.0626(5) -0.0045(4) 0.0150(4) -0.0064(4)
Cl1 0.0594(5) 0.1057(7) 0.1064(7) -0.0343(5) 0.0348(5) -0.0104(4)
S1 0.0684(5) 0.0696(6) 0.1220(8) -0.0273(5) 0.0433(5) -0.0066(4)
O1 0.142(3) 0.141(3) 0.138(3) -0.069(2) 0.075(2) -0.043(2)
C1 0.0548(17) 0.073(2) 0.0592(19) -0.0088(16) 0.0127(14) 0.0015(15)
C2 0.104(3) 0.070(2) 0.094(3) -0.011(2) 0.044(2) 0.008(2)
C3 0.131(4) 0.079(3) 0.105(3) -0.025(2) 0.037(3) 0.011(2)
C4 0.100(3) 0.137(4) 0.090(3) -0.033(3) 0.021(2) 0.035(3)
C5 0.115(3) 0.144(4) 0.081(3) -0.006(3) 0.055(2) 0.015(3)
C6 0.098(3) 0.090(3) 0.076(2) 0.001(2) 0.039(2) 0.009(2)
C7 0.073(2) 0.0557(19) 0.067(2) 0.0059(15) 0.0172(17) 0.0116(16)
C8 0.070(2) 0.064(2) 0.099(3) -0.0052(18) 0.033(2) -0.0030(16)
C9 0.077(3) 0.069(2) 0.136(4) 0.005(2) 0.049(3) 0.0065(19)
C10 0.066(2) 0.082(3) 0.156(5) 0.011(3) 0.002(3) 0.017(2)
C11 0.077(3) 0.146(4) 0.105(3) -0.006(3) -0.013(2) 0.035(3)
C12 0.078(3) 0.124(3) 0.072(2) 0.001(2) 0.0014(19) 0.030(2)
C13 0.125(3) 0.064(2) 0.074(2) -0.0006(19) 0.044(2) -0.011(2)
C14 0.158(5) 0.096(4) 0.207(6) 0.063(4) 0.110(4) 0.045(3)
C15 0.288(9) 0.094(5) 0.274(9) 0.088(5) 0.210(8) 0.076(5)
C16 0.371(13) 0.069(4) 0.160(6) 0.012(4) 0.137(8) -0.034(6)
C17 0.354(12) 0.177(7) 0.140(6) 0.046(5) -0.003(6) -0.170(8)
C18 0.222(6) 0.142(5) 0.130(4) 0.045(4) -0.020(4) -0.108(5)
C19 0.078(2) 0.059(2) 0.066(2) -0.0039(16) 0.0160(17) -0.0082(16)
C20 0.131(3) 0.069(3) 0.109(3) -0.012(2) 0.056(3) -0.023(2)
C21 0.169(5) 0.067(3) 0.142(4) -0.013(3) 0.070(4) -0.028(3)
C22 0.201(6) 0.065(3) 0.145(4) -0.024(3) 0.073(4) -0.025(3)
C23 0.199(5) 0.094(4) 0.159(5) -0.033(3) 0.108(4) -0.012(3)
C24 0.116(3) 0.064(2) 0.126(3) -0.012(2) 0.055(3) -0.011(2)
C25 0.098(3) 0.066(2) 0.072(2) -0.0005(17) 0.035(2) -0.0083(19)
C26 0.134(4) 0.271(8) 0.087(3) -0.039(4) 0.055(3) -0.032(4)
C27 0.189(7) 0.324(11) 0.114(5) -0.057(6) 0.099(5) -0.038(7)
C28 0.139(5) 0.148(5) 0.197(7) -0.011(5) 0.104(5) -0.020(4)
C29 0.092(3) 0.114(4) 0.154(5) 0.007(3) 0.050(3) -0.007(3)
C30 0.079(3) 0.102(3) 0.100(3) 0.004(2) 0.033(2) -0.010(2)
C31 0.097(3) 0.061(2) 0.074(2) -0.0039(18) 0.0011(19) -0.0015(19)
C32 0.142(4) 0.088(3) 0.087(3) -0.004(2) -0.032(3) -0.011(3)
C33 0.151(5) 0.124(4) 0.113(4) -0.023(3) -0.030(3) -0.014(4)
C34 0.154(5) 0.106(4) 0.099(4) -0.012(3) -0.035(3) 0.026(3)
C35 0.423(13) 0.105(5) 0.229(8) 0.062(5) -0.198(9) -0.067(6)
C36 0.393(11) 0.103(4) 0.193(6) 0.064(4) -0.180(7) -0.086(6)
C37 0.077(2) 0.055(2) 0.124(3) -0.009(2) 0.051(2) 0.0028(17)
N38 0.082(2) 0.065(2) 0.303(6) 0.022(3) 0.079(3) 0.0124(18)
C39 0.131(4) 0.071(3) 0.362(10) 0.034(5) 0.108(5) -0.001(3)
C40 0.182(6) 0.088(4) 0.385(11) 0.055(6) 0.117(7) 0.022(4)
C41 0.173(6) 0.070(4) 0.626(18) 0.054(6) 0.213(9) 0.021(4)
C42 0.226(11) 0.239(13) 0.80(3) 0.062(16) 0.181(15) 0.020(8)
N43 0.0654(17) 0.0572(17) 0.090(2) -0.0121(15) 0.0269(15) -0.0018(14)
C44 0.100(3) 0.077(3) 0.089(3) -0.017(2) 0.047(2) -0.031(2)
C45 0.095(3) 0.074(2) 0.071(2) 0.0090(18) 0.009(2) -0.031(2)
C46 0.071(3) 0.113(3) 0.113(3) -0.019(3) 0.014(2) -0.020(2)
C47 0.073(3) 0.148(5) 0.168(5) -0.014(4) 0.005(3) -0.004(3)
C48 0.102(4) 0.161(6) 0.169(7) 0.038(5) -0.023(5) -0.018(4)
C49 0.141(6) 0.160(6) 0.109(5) 0.040(4) -0.056(4) -0.053(4)
C50 0.173(5) 0.117(4) 0.073(3) 0.016(3) 0.000(3) -0.034(3)

_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 P2 2.2748(9) . ?
Cu1 P1 2.2811(9) . ?
Cu1 Cl1 2.3203(9) . ?
Cu1 S1 2.4226(9) . ?
P1 C13 1.826(4) . ?
P1 C7 1.832(3) . ?
P1 C1 1.839(3) . ?
P2 C31 1.827(3) . ?
P2 C19 1.828(3) . ?
P2 C25 1.829(4) . ?
S1 C37 1.669(3) . ?
O1 C44 1.227(4) . ?
C1 C6 1.370(4) . ?
C1 C2 1.372(4) . ?
C2 C3 1.367(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.376(5) . ?
C7 C12 1.391(5) . ?
C8 C9 1.383(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.343(6) . ?
C13 C18 1.367(6) . ?
C14 C15 1.411(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.298(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.321(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.408(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.357(5) . ?
C19 C24 1.358(5) . ?
C20 C21 1.373(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.328(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.350(5) . ?
C25 C30 1.351(5) . ?
C26 C27 1.420(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.335(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.305(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.307(5) . ?
C31 C36 1.330(6) . ?
C32 C33 1.379(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.297(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.282(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N38 1.305(4) . ?
C37 N43 1.405(4) . ?
N38 C39 1.520(6) . ?
N38 C41 1.651(7) . ?
C39 C40 1.385(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.386(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N43 C44 1.372(4) . ?
N43 H43 0.92(3) . ?
C44 C45 1.490(5) . ?
C45 C46 1.359(5) . ?
C45 C50 1.394(5) . ?
C46 C47 1.381(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.325(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.345(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.432(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 128.19(3) . . ?
P2 Cu1 Cl1 109.91(4) . . ?
P1 Cu1 Cl1 104.78(4) . . ?
P2 Cu1 S1 100.04(4) . . ?
P1 Cu1 S1 103.10(4) . . ?
Cl1 Cu1 S1 109.68(3) . . ?
C13 P1 C7 103.18(18) . . ?
C13 P1 C1 103.56(15) . . ?
C7 P1 C1 102.89(14) . . ?
C13 P1 Cu1 115.12(14) . . ?
C7 P1 Cu1 116.78(11) . . ?
C1 P1 Cu1 113.62(10) . . ?
C31 P2 C19 102.32(15) . . ?
C31 P2 C25 104.80(18) . . ?
C19 P2 C25 103.36(15) . . ?
C31 P2 Cu1 112.69(12) . . ?
C19 P2 Cu1 118.07(11) . . ?
C25 P2 Cu1 114.05(11) . . ?
C37 S1 Cu1 111.40(11) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 P1 124.1(3) . . ?
C2 C1 P1 117.2(2) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 117.9(3) . . ?
C8 C7 P1 118.2(3) . . ?
C12 C7 P1 123.9(3) . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 117.7(4) . . ?
C14 C13 P1 123.5(4) . . ?
C18 C13 P1 118.7(4) . . ?
C13 C14 C15 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 121.9(8) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.4(7) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C18 122.6(8) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C13 C18 C17 118.8(6) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C24 117.4(3) . . ?
C20 C19 P2 125.0(3) . . ?
C24 C19 P2 117.5(3) . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 118.8(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.6(4) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 116.9(4) . . ?
C26 C25 P2 123.9(4) . . ?
C30 C25 P2 119.1(3) . . ?
C25 C26 C27 118.2(5) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C28 C27 C26 121.9(5) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 124.3(4) . . ?
C25 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
C32 C31 C36 114.3(4) . . ?
C32 C31 P2 121.2(3) . . ?
C36 C31 P2 124.4(3) . . ?
C31 C32 C33 122.5(4) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C32 122.3(5) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C35 C34 C33 116.9(5) . . ?
C35 C34 H34 121.5 . . ?
C33 C34 H34 121.5 . . ?
C34 C35 C36 121.5(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 122.3(5) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
N38 C37 N43 116.0(3) . . ?
N38 C37 S1 124.0(3) . . ?
N43 C37 S1 120.0(2) . . ?
C37 N38 C39 125.5(4) . . ?
C37 N38 C41 118.5(4) . . ?
C39 N38 C41 116.0(4) . . ?
C40 C39 N38 115.1(6) . . ?
C40 C39 H39A 108.5 . . ?
N38 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
N38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N38 114.0(6) . . ?
C42 C41 H41A 108.7 . . ?
N38 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
N38 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 N43 C37 120.6(3) . . ?
C44 N43 H43 118(2) . . ?
C37 N43 H43 115.6(19) . . ?
O1 C44 N43 120.3(4) . . ?
O1 C44 C45 121.9(4) . . ?
N43 C44 C45 117.7(3) . . ?
C46 C45 C50 119.1(4) . . ?
C46 C45 C44 124.0(3) . . ?
C50 C45 C44 116.8(4) . . ?
C45 C46 C47 121.3(4) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 120.9(6) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C50 120.5(6) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 117.6(5) . . ?
C45 C50 H50 121.2 . . ?
C49 C50 H50 121.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Cu1 P1 C13 -166.66(15) . . . . ?
Cl1 Cu1 P1 C13 62.37(15) . . . . ?
S1 Cu1 P1 C13 -52.40(15) . . . . ?
P2 Cu1 P1 C7 -45.42(12) . . . . ?
Cl1 Cu1 P1 C7 -176.39(11) . . . . ?
S1 Cu1 P1 C7 68.84(11) . . . . ?
P2 Cu1 P1 C1 74.16(12) . . . . ?
Cl1 Cu1 P1 C1 -56.82(12) . . . . ?
S1 Cu1 P1 C1 -171.59(12) . . . . ?
P1 Cu1 P2 C31 -169.63(13) . . . . ?
Cl1 Cu1 P2 C31 -40.57(13) . . . . ?
S1 Cu1 P2 C31 74.76(13) . . . . ?
P1 Cu1 P2 C19 -50.61(13) . . . . ?
Cl1 Cu1 P2 C19 78.45(13) . . . . ?
S1 Cu1 P2 C19 -166.22(13) . . . . ?
P1 Cu1 P2 C25 71.04(14) . . . . ?
Cl1 Cu1 P2 C25 -159.90(13) . . . . ?
S1 Cu1 P2 C25 -44.56(13) . . . . ?
P2 Cu1 S1 C37 -133.03(16) . . . . ?
P1 Cu1 S1 C37 93.67(16) . . . . ?
Cl1 Cu1 S1 C37 -17.52(16) . . . . ?
C13 P1 C1 C6 -3.8(3) . . . . ?
C7 P1 C1 C6 -111.0(3) . . . . ?
Cu1 P1 C1 C6 121.8(3) . . . . ?
C13 P1 C1 C2 177.2(3) . . . . ?
C7 P1 C1 C2 70.0(3) . . . . ?
Cu1 P1 C1 C2 -57.2(3) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
P1 C1 C2 C3 177.9(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
P1 C1 C6 C5 -177.4(3) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C13 P1 C7 C8 91.8(3) . . . . ?
C1 P1 C7 C8 -160.7(3) . . . . ?
Cu1 P1 C7 C8 -35.5(3) . . . . ?
C13 P1 C7 C12 -88.8(3) . . . . ?
C1 P1 C7 C12 18.7(3) . . . . ?
Cu1 P1 C7 C12 143.9(3) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
P1 C7 C8 C9 -179.7(3) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C7 1.1(7) . . . . ?
C8 C7 C12 C11 -1.4(5) . . . . ?
P1 C7 C12 C11 179.2(3) . . . . ?
C7 P1 C13 C14 10.7(4) . . . . ?
C1 P1 C13 C14 -96.3(4) . . . . ?
Cu1 P1 C13 C14 139.1(4) . . . . ?
C7 P1 C13 C18 -171.0(4) . . . . ?
C1 P1 C13 C18 82.0(4) . . . . ?
Cu1 P1 C13 C18 -42.6(4) . . . . ?
C18 C13 C14 C15 0.4(8) . . . . ?
P1 C13 C14 C15 178.6(4) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
C14 C15 C16 C17 -0.3(12) . . . . ?
C15 C16 C17 C18 1.3(13) . . . . ?
C14 C13 C18 C17 0.6(9) . . . . ?
P1 C13 C18 C17 -177.7(5) . . . . ?
C16 C17 C18 C13 -1.5(12) . . . . ?
C31 P2 C19 C20 -85.7(4) . . . . ?
C25 P2 C19 C20 23.0(4) . . . . ?
Cu1 P2 C19 C20 149.9(3) . . . . ?
C31 P2 C19 C24 91.8(3) . . . . ?
C25 P2 C19 C24 -159.5(3) . . . . ?
Cu1 P2 C19 C24 -32.6(3) . . . . ?
C24 C19 C20 C21 -0.8(6) . . . . ?
P2 C19 C20 C21 176.7(4) . . . . ?
C19 C20 C21 C22 2.3(8) . . . . ?
C20 C21 C22 C23 -1.7(9) . . . . ?
C21 C22 C23 C24 -0.3(9) . . . . ?
C20 C19 C24 C23 -1.2(6) . . . . ?
P2 C19 C24 C23 -178.9(4) . . . . ?
C22 C23 C24 C19 1.8(8) . . . . ?
C31 P2 C25 C26 -9.3(4) . . . . ?
C19 P2 C25 C26 -116.1(4) . . . . ?
Cu1 P2 C25 C26 114.4(4) . . . . ?
C31 P2 C25 C30 174.9(3) . . . . ?
C19 P2 C25 C30 68.1(3) . . . . ?
Cu1 P2 C25 C30 -61.4(3) . . . . ?
C30 C25 C26 C27 -1.6(8) . . . . ?
P2 C25 C26 C27 -177.5(5) . . . . ?
C25 C26 C27 C28 2.0(11) . . . . ?
C26 C27 C28 C29 -1.6(12) . . . . ?
C27 C28 C29 C30 0.9(9) . . . . ?
C26 C25 C30 C29 1.0(6) . . . . ?
P2 C25 C30 C29 177.1(3) . . . . ?
C28 C29 C30 C25 -0.6(7) . . . . ?
C19 P2 C31 C32 -148.5(4) . . . . ?
C25 P2 C31 C32 103.9(4) . . . . ?
Cu1 P2 C31 C32 -20.7(4) . . . . ?
C19 P2 C31 C36 28.7(6) . . . . ?
C25 P2 C31 C36 -78.9(6) . . . . ?
Cu1 P2 C31 C36 156.5(6) . . . . ?
C36 C31 C32 C33 4.3(8) . . . . ?
P2 C31 C32 C33 -178.3(4) . . . . ?
C31 C32 C33 C34 -2.1(9) . . . . ?
C32 C33 C34 C35 -1.1(11) . . . . ?
C33 C34 C35 C36 1.7(15) . . . . ?
C32 C31 C36 C35 -3.7(12) . . . . ?
P2 C31 C36 C35 178.9(8) . . . . ?
C34 C35 C36 C31 0.8(17) . . . . ?
Cu1 S1 C37 N38 -137.4(4) . . . . ?
Cu1 S1 C37 N43 41.4(3) . . . . ?
N43 C37 N38 C39 1.9(7) . . . . ?
S1 C37 N38 C39 -179.2(5) . . . . ?
N43 C37 N38 C41 -176.7(4) . . . . ?
S1 C37 N38 C41 2.2(7) . . . . ?
C37 N38 C39 C40 -131.7(6) . . . . ?
C41 N38 C39 C40 47.0(7) . . . . ?
C37 N38 C41 C42 -105.7(8) . . . . ?
C39 N38 C41 C42 75.5(9) . . . . ?
N38 C37 N43 C44 -68.7(5) . . . . ?
S1 C37 N43 C44 112.4(3) . . . . ?
C37 N43 C44 O1 4.6(5) . . . . ?
C37 N43 C44 C45 -178.3(3) . . . . ?
O1 C44 C45 C46 178.5(4) . . . . ?
N43 C44 C45 C46 1.4(5) . . . . ?
O1 C44 C45 C50 2.2(5) . . . . ?
N43 C44 C45 C50 -174.9(3) . . . . ?
C50 C45 C46 C47 -1.2(6) . . . . ?
C44 C45 C46 C47 -177.5(4) . . . . ?
C45 C46 C47 C48 1.2(8) . . . . ?
C46 C47 C48 C49 -1.0(10) . . . . ?
C47 C48 C49 C50 0.8(10) . . . . ?
C46 C45 C50 C49 0.9(6) . . . . ?
C44 C45 C50 C49 177.5(4) . . . . ?
C48 C49 C50 C45 -0.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.053

#===END