#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:00:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179875 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7017166
loop_
_publ_author_name
'Gunasekaran, Nanjappan'
'Ramesh, Pandian'
'Ponnuswamy, Mondikalipudur Nanjappa Gounder'
'Karvembu, Ramasamy'
_publ_section_title
;
 Monodentate coordination of N-[di(phenyl/ethyl)carbamothioyl]benzamide
 ligands: synthesis, crystal structure and catalytic oxidation property of
 Cu(i) complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12519
_journal_page_last               12526
_journal_paper_doi               10.1039/c1dt10628g
_journal_volume                  40
_journal_year                    2011
_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
_chemical_name_common
;Chlorotriphenylphosphine-bis(N-
diphenyl(carbamothioyl)benzamide)copper(i)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.708(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1426(15)
_cell_length_b                   10.4879(8)
_cell_length_c                   25.0570(17)
_cell_measurement_temperature    293(2)
_cell_volume                     5262.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48742
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+1.0478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                7527
_reflns_number_total             13110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10628g.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7017166
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'
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
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_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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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_4
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) . .
