# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H39 Cl Cu N O P2 S'
_chemical_formula_sum            'C44 H39 Cl Cu N O P2 S'
_chemical_formula_weight         790.75

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc '

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

_cell_length_a                   43.7273(13)
_cell_length_b                   9.6943(3)
_cell_length_c                   19.2365(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.830(4)
_cell_angle_gamma                90.00
_cell_volume                     7845.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15233
_cell_measurement_theta_min      2.3550
_cell_measurement_theta_max      27.5019

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3280
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2013)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measurement_method       'ω scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            62312
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9006
_reflns_number_gt                7076
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0235P)²+12.8460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9006
_refine_ls_number_parameters     464
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Cu Cu 0.122466(6) 0.24148(3) 0.046999(13) 0.01445(7) Uani 1 1 d . . .
Cl1 Cl 0.159622(13) 0.10756(6) 0.13167(3) 0.01832(12) Uani 1 1 d . . .
S1 S 0.114525(13) 0.45319(6) 0.09915(3) 0.01860(13) Uani 1 1 d . . .
P1 P 0.075104(13) 0.13743(6) 0.03057(3) 0.01370(12) Uani 1 1 d . . .
P2 P 0.147454(13) 0.29320(6) -0.03867(3) 0.01478(12) Uani 1 1 d . . .
O1 O 0.15428(4) 0.63311(17) 0.18142(8) 0.0246(4) Uani 1 1 d . . .
N1 N 0.17165(5) 0.4150(2) 0.18900(10) 0.0195(4) Uani 1 1 d D . .
H1N H 0.1685(6) 0.3316(13) 0.1720(12) 0.023 Uiso 1 1 d D . .
C1 C 0.14846(5) 0.5033(2) 0.15928(11) 0.0180(5) Uani 1 1 d . . .
C2 C 0.20193(5) 0.4353(2) 0.23950(11) 0.0192(5) Uani 1 1 d . . .
C3 C 0.22515(6) 0.3387(3) 0.23799(12) 0.0244(5) Uani 1 1 d . . .
H3 H 0.2206 0.2659 0.2037 0.029 Uiso 1 1 calc R . .
C4 C 0.25496(6) 0.3483(3) 0.28641(14) 0.0326(6) Uani 1 1 d . . .
H4 H 0.2708 0.2820 0.2852 0.039 Uiso 1 1 calc R . .
C5 C 0.26177(6) 0.4537(3) 0.33652(14) 0.0332(6) Uani 1 1 d . . .
H5 H 0.2823 0.4607 0.3694 0.040 Uiso 1 1 calc R . .
C6 C 0.23865(6) 0.5485(3) 0.33850(13) 0.0332(6) Uani 1 1 d . . .
H6 H 0.2433 0.6202 0.3735 0.040 Uiso 1 1 calc R . .
C7 C 0.20859(6) 0.5410(3) 0.29018(12) 0.0272(6) Uani 1 1 d . . .
H7 H 0.1928 0.6072 0.2918 0.033 Uiso 1 1 calc R . .
C8 C 0.13074(7) 0.7373(3) 0.14954(14) 0.0366(7) Uani 1 1 d . . .
H8A H 0.1395 0.8291 0.1642 0.055 Uiso 1 1 calc R . .
H8B H 0.1117 0.7232 0.1662 0.055 Uiso 1 1 calc R . .
H8C H 0.1252 0.7297 0.0968 0.055 Uiso 1 1 calc R . .
C11 C 0.06262(5) 0.1282(2) 0.11403(11) 0.0159(5) Uani 1 1 d . . .
C12 C 0.03306(5) 0.1700(2) 0.11991(12) 0.0210(5) Uani 1 1 d . . .
H12 H 0.0176 0.2031 0.0785 0.025 Uiso 1 1 calc R . .
C13 C 0.02602(6) 0.1638(3) 0.18616(12) 0.0259(6) Uani 1 1 d . . .
H13 H 0.0059 0.1947 0.1901 0.031 Uiso 1 1 calc R . .
C14 C 0.04821(6) 0.1127(3) 0.24634(12) 0.0267(6) Uani 1 1 d . . .
H14 H 0.0432 0.1070 0.2913 0.032 Uiso 1 1 calc R . .
C15 C 0.07777(6) 0.0699(3) 0.24120(12) 0.0254(5) Uani 1 1 d . . .
H15 H 0.0930 0.0344 0.2825 0.030 Uiso 1 1 calc R . .
C16 C 0.08511(5) 0.0788(2) 0.17563(12) 0.0208(5) Uani 1 1 d . . .
H16 H 0.1055 0.0514 0.1724 0.025 Uiso 1 1 calc R . .
C21 C 0.07448(5) -0.0416(2) 0.00195(11) 0.0162(5) Uani 1 1 d . . .
C22 C 0.09375(6) -0.0783(3) -0.04220(11) 0.0218(5) Uani 1 1 d . . .
H22 H 0.1069 -0.0108 -0.0553 0.026 Uiso 1 1 calc R . .
C23 C 0.09384(7) -0.2124(3) -0.06711(13) 0.0288(6) Uani 1 1 d . . .
H23 H 0.1069 -0.2364 -0.0973 0.035 Uiso 1 1 calc R . .
C24 C 0.07481(6) -0.3115(3) -0.04793(13) 0.0290(6) Uani 1 1 d . . .
H24 H 0.0747 -0.4033 -0.0652 0.035 Uiso 1 1 calc R . .
C25 C 0.05592(6) -0.2763(3) -0.00345(13) 0.0281(6) Uani 1 1 d . . .
H25 H 0.0432 -0.3446 0.0105 0.034 Uiso 1 1 calc R . .
C26 C 0.05552(5) -0.1419(2) 0.02090(12) 0.0220(5) Uani 1 1 d . . .
H26 H 0.0422 -0.1182 0.0507 0.026 Uiso 1 1 calc R . .
C31 C 0.04076(5) 0.2137(2) -0.03488(11) 0.0166(5) Uani 1 1 d . . .
C32 C 0.03497(5) 0.3543(2) -0.02904(12) 0.0221(5) Uani 1 1 d . . .
H32 H 0.0485 0.4065 0.0089 0.027 Uiso 1 1 calc R . .
C33 C 0.00988(6) 0.4186(3) -0.07766(13) 0.0281(6) Uani 1 1 d . . .
H33 H 0.0061 0.5141 -0.0727 0.034 Uiso 1 1 calc R . .
C34 C -0.00972(6) 0.3437(3) -0.13369(13) 0.0305(6) Uani 1 1 d . . .
H34 H -0.0271 0.3876 -0.1669 0.037 Uiso 1 1 calc R . .
C35 C -0.00397(6) 0.2053(3) -0.14115(13) 0.0300(6) Uani 1 1 d . . .
H35 H -0.0172 0.1545 -0.1802 0.036 Uiso 1 1 calc R . .
C36 C 0.02109(6) 0.1397(3) -0.09182(11) 0.0220(5) Uani 1 1 d . . .
H36 H 0.0248 0.0442 -0.0970 0.026 Uiso 1 1 calc R . .
C41 C 0.18216(5) 0.4000(2) 0.00104(11) 0.0165(5) Uani 1 1 d . . .
C42 C 0.21297(5) 0.3468(3) 0.02202(12) 0.0233(5) Uani 1 1 d . . .
H42 H 0.2168 0.2546 0.0098 0.028 Uiso 1 1 calc R . .
C43 C 0.23813(6) 0.4275(3) 0.06068(13) 0.0289(6) Uani 1 1 d . . .
H43 H 0.2591 0.3906 0.0742 0.035 Uiso 1 1 calc R . .
C44 C 0.23285(6) 0.5614(3) 0.07955(13) 0.0274(6) Uani 1 1 d . . .
H44 H 0.2501 0.6160 0.1064 0.033 Uiso 1 1 calc R . .
C45 C 0.20241(6) 0.6157(3) 0.05924(12) 0.0230(5) Uani 1 1 d . . .
H45 H 0.1988 0.7078 0.0719 0.028 Uiso 1 1 calc R . .
C46 C 0.17723(6) 0.5359(2) 0.02048(11) 0.0201(5) Uani 1 1 d . . .
H46 H 0.1564 0.5736 0.0069 0.024 Uiso 1 1 calc R . .
C51 C 0.12401(5) 0.3950(2) -0.11473(11) 0.0179(5) Uani 1 1 d . . .
C52 C 0.13637(6) 0.5011(2) -0.14807(11) 0.0210(5) Uani 1 1 d . . .
H52 H 0.1583 0.5244 -0.1313 0.025 Uiso 1 1 calc R . .
C53 C 0.11664(6) 0.5725(3) -0.20583(12) 0.0271(6) Uani 1 1 d . . .
H53 H 0.1250 0.6450 -0.2283 0.032 Uiso 1 1 calc R . .
C54 C 0.08490(7) 0.5384(3) -0.23055(12) 0.0335(7) Uani 1 1 d . . .
H54 H 0.0716 0.5868 -0.2703 0.040 Uiso 1 1 calc R . .
C55 C 0.07244(6) 0.4342(3) -0.19779(13) 0.0343(7) Uani 1 1 d . . .
H55 H 0.0505 0.4115 -0.2147 0.041 Uiso 1 1 calc R . .
C56 C 0.09191(6) 0.3626(3) -0.14005(12) 0.0266(6) Uani 1 1 d . . .
H56 H 0.0832 0.2908 -0.1176 0.032 Uiso 1 1 calc R . .
C61 C 0.16200(5) 0.1492(2) -0.08276(11) 0.0160(5) Uani 1 1 d . . .
C62 C 0.16167(6) 0.1517(3) -0.15543(12) 0.0227(5) Uani 1 1 d . . .
H62 H 0.1548 0.2325 -0.1832 0.027 Uiso 1 1 calc R . .
C63 C 0.17123(6) 0.0374(3) -0.18757(12) 0.0265(6) Uani 1 1 d . . .
H63 H 0.1711 0.0407 -0.2370 0.032 Uiso 1 1 calc R . .
C64 C 0.18104(6) -0.0816(3) -0.14783(13) 0.0253(5) Uani 1 1 d . . .
H64 H 0.1873 -0.1603 -0.1701 0.030 Uiso 1 1 calc R . .
C65 C 0.18170(6) -0.0850(3) -0.07563(13) 0.0285(6) Uani 1 1 d . . .
H65 H 0.1887 -0.1659 -0.0480 0.034 Uiso 1 1 calc R . .
C66 C 0.17214(6) 0.0295(3) -0.04308(12) 0.0250(5) Uani 1 1 d . . .
H66 H 0.1725 0.0260 0.0065 0.030 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu P1 2.2471(6) . ?
Cu P2 2.2679(6) . ?
Cu S1 2.3514(6) . ?
Cu Cl1 2.3526(6) . ?
S1 C1 1.685(2) . ?
P1 C21 1.819(2) . ?
P1 C31 1.832(2) . ?
P1 C11 1.833(2) . ?
P2 C41 1.824(2) . ?
P2 C51 1.830(2) . ?
P2 C61 1.835(2) . ?
O1 C1 1.331(3) . ?
O1 C8 1.453(3) . ?
N1 C1 1.331(3) . ?
N1 C2 1.426(3) . ?
N1 H1N 0.869(10) . ?
C2 C3 1.387(3) . ?
C2 C7 1.389(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.389(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.389(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.393(3) . ?
C31 C32 1.397(3) . ?
C32 C33 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.395(3) . ?
C41 C46 1.402(3) . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.390(3) . ?
C51 C52 1.396(3) . ?
C52 C53 1.391(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.393(3) . ?
C61 C62 1.394(3) . ?
C62 C63 1.388(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(3) . ?
C65 H65 0.9500 . ?
C66 H66 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
P1 Cu P2 127.25(2) . . ?
P1 Cu S1 102.36(2) . . ?
P2 Cu S1 105.88(2) . . ?
P1 Cu Cl1 106.59(2) . . ?
P2 Cu Cl1 104.27(2) . . ?
S1 Cu Cl1 109.92(2) . . ?
C1 S1 Cu 109.85(8) . . ?
C21 P1 C31 103.61(10) . . ?
C21 P1 C11 103.59(10) . . ?
C31 P1 C11 103.74(10) . . ?
C21 P1 Cu 114.08(7) . . ?
C31 P1 Cu 117.83(7) . . ?
C11 P1 Cu 112.45(7) . . ?
C41 P2 C51 104.45(10) . . ?
C41 P2 C61 105.77(10) . . ?
C51 P2 C61 103.31(10) . . ?
C41 P2 Cu 109.39(7) . . ?
C51 P2 Cu 115.12(7) . . ?
C61 P2 Cu 117.65(7) . . ?
C1 O1 C8 118.08(18) . . ?
C1 N1 C2 131.4(2) . . ?
C1 N1 H1N 114.4(17) . . ?
C2 N1 H1N 114.0(17) . . ?
N1 C1 O1 114.44(19) . . ?
N1 C1 S1 122.33(18) . . ?
O1 C1 S1 123.22(18) . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 N1 116.2(2) . . ?
C7 C2 N1 123.9(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 119.2(2) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 C16 119.01(19) . . ?
C12 C11 P1 124.27(17) . . ?
C16 C11 P1 116.70(16) . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C26 C21 C22 119.0(2) . . ?
C26 C21 P1 123.28(17) . . ?
C22 C21 P1 117.76(17) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 118.6(2) . . ?
C36 C31 P1 123.20(18) . . ?
C32 C31 P1 118.11(17) . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.9(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C42 C41 C46 118.5(2) . . ?
C42 C41 P2 122.60(18) . . ?
C46 C41 P2 118.29(17) . . ?
C43 C42 C41 120.5(2) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.9(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.7(2) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C56 C51 C52 119.1(2) . . ?
C56 C51 P2 116.74(18) . . ?
C52 C51 P2 124.19(18) . . ?
C53 C52 C51 120.0(2) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 120.3(2) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.0(2) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.5(2) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C66 C61 C62 118.6(2) . . ?
C66 C61 P2 118.62(16) . . ?
C62 C61 P2 122.68(18) . . ?
C63 C62 C61 120.7(2) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 119.5(2) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 120.4(2) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.5(2) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?

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 Cu S1 C1 145.64(8) . . . . ?
P2 Cu S1 C1 -79.41(8) . . . . ?
Cl1 Cu S1 C1 32.66(8) . . . . ?
P2 Cu P1 C21 66.86(8) . . . . ?
S1 Cu P1 C21 -171.91(7) . . . . ?
Cl1 Cu P1 C21 -56.48(8) . . . . ?
P2 Cu P1 C31 -54.97(9) . . . . ?
S1 Cu P1 C31 66.26(8) . . . . ?
Cl1 Cu P1 C31 -178.31(8) . . . . ?
P2 Cu P1 C11 -175.56(8) . . . . ?
S1 Cu P1 C11 -54.33(8) . . . . ?
Cl1 Cu P1 C11 61.10(8) . . . . ?
P1 Cu P2 C41 171.46(8) . . . . ?
S1 Cu P2 C41 51.73(8) . . . . ?
Cl1 Cu P2 C41 -64.24(8) . . . . ?
P1 Cu P2 C51 54.26(9) . . . . ?
S1 Cu P2 C51 -65.47(9) . . . . ?
Cl1 Cu P2 C51 178.56(8) . . . . ?
P1 Cu P2 C61 -67.91(8) . . . . ?
S1 Cu P2 C61 172.36(8) . . . . ?
Cl1 Cu P2 C61 56.39(8) . . . . ?
C2 N1 C1 O1 -1.3(3) . . . . ?
C2 N1 C1 S1 179.17(18) . . . . ?
C8 O1 C1 N1 177.6(2) . . . . ?
C8 O1 C1 S1 -2.9(3) . . . . ?
Cu S1 C1 N1 -20.7(2) . . . . ?
Cu S1 C1 O1 159.78(16) . . . . ?
C1 N1 C2 C3 -154.8(2) . . . . ?
C1 N1 C2 C7 27.6(4) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
N1 C2 C3 C4 -178.2(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C3 C2 C7 C6 0.4(4) . . . . ?
N1 C2 C7 C6 177.8(2) . . . . ?
C5 C6 C7 C2 0.4(4) . . . . ?
C21 P1 C11 C12 -106.9(2) . . . . ?
C31 P1 C11 C12 1.0(2) . . . . ?
Cu P1 C11 C12 129.42(18) . . . . ?
C21 P1 C11 C16 74.91(19) . . . . ?
C31 P1 C11 C16 -177.13(18) . . . . ?
Cu P1 C11 C16 -48.74(19) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
P1 C11 C12 C13 -177.71(19) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
P1 C11 C16 C15 179.31(19) . . . . ?
C31 P1 C21 C26 -82.7(2) . . . . ?
C11 P1 C21 C26 25.3(2) . . . . ?
Cu P1 C21 C26 147.89(17) . . . . ?
C31 P1 C21 C22 96.19(18) . . . . ?
C11 P1 C21 C22 -155.75(17) . . . . ?
Cu P1 C21 C22 -33.18(19) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
P1 C21 C22 C23 -178.61(18) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C24 C25 C26 C21 -1.1(4) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
P1 C21 C26 C25 179.27(18) . . . . ?
C21 P1 C31 C36 -1.2(2) . . . . ?
C11 P1 C31 C36 -109.09(19) . . . . ?
Cu P1 C31 C36 125.90(17) . . . . ?
C21 P1 C31 C32 -178.21(17) . . . . ?
C11 P1 C31 C32 73.85(19) . . . . ?
Cu P1 C31 C32 -51.16(19) . . . . ?
C36 C31 C32 C33 1.4(3) . . . . ?
P1 C31 C32 C33 178.56(18) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 1.2(4) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
P1 C31 C36 C35 -177.72(18) . . . . ?
C51 P2 C41 C42 -135.56(18) . . . . ?
C61 P2 C41 C42 -26.9(2) . . . . ?
Cu P2 C41 C42 100.71(17) . . . . ?
C51 P2 C41 C46 53.66(18) . . . . ?
C61 P2 C41 C46 162.31(16) . . . . ?
Cu P2 C41 C46 -70.07(17) . . . . ?
C46 C41 C42 C43 -0.6(3) . . . . ?
P2 C41 C42 C43 -171.38(18) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
C44 C45 C46 C41 -0.3(3) . . . . ?
C42 C41 C46 C45 0.4(3) . . . . ?
P2 C41 C46 C45 171.57(16) . . . . ?
C41 P2 C51 C56 -159.13(17) . . . . ?
C61 P2 C51 C56 90.43(19) . . . . ?
Cu P2 C51 C56 -39.2(2) . . . . ?
C41 P2 C51 C52 21.0(2) . . . . ?
C61 P2 C51 C52 -89.5(2) . . . . ?
Cu P2 C51 C52 140.95(17) . . . . ?
C56 C51 C52 C53 -0.1(3) . . . . ?
P2 C51 C52 C53 179.81(17) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
C52 C53 C54 C55 0.7(4) . . . . ?
C53 C54 C55 C56 -0.5(4) . . . . ?
C54 C55 C56 C51 0.1(4) . . . . ?
C52 C51 C56 C55 0.2(3) . . . . ?
P2 C51 C56 C55 -179.67(19) . . . . ?
C41 P2 C61 C66 90.6(2) . . . . ?
C51 P2 C61 C66 -159.94(19) . . . . ?
Cu P2 C61 C66 -31.9(2) . . . . ?
C41 P2 C61 C62 -93.0(2) . . . . ?
C51 P2 C61 C62 16.4(2) . . . . ?
Cu P2 C61 C62 144.46(17) . . . . ?
C66 C61 C62 C63 0.0(3) . . . . ?
P2 C61 C62 C63 -176.33(19) . . . . ?
C61 C62 C63 C64 0.5(4) . . . . ?
C62 C63 C64 C65 -1.0(4) . . . . ?
C63 C64 C65 C66 0.9(4) . . . . ?
C62 C61 C66 C65 -0.1(4) . . . . ?
P2 C61 C66 C65 176.44(19) . . . . ?
C64 C65 C66 C61 -0.4(4) . . . . ?

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
N1 H1N Cl1 0.869(10) 2.303(10) 3.172(2) 177(2) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 990503'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H41 Cl Cu N O P2 S'
_chemical_formula_sum            'C45 H41 Cl Cu N O P2 S'
_chemical_formula_weight         804.78

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           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                   10.1419(3)
_cell_length_b                   13.0254(5)
_cell_length_c                   15.2772(3)
_cell_angle_alpha                84.350(3)
_cell_angle_beta                 76.690(2)
_cell_angle_gamma                84.824(3)
_cell_volume                     1949.64(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8564
_cell_measurement_theta_min      2.5061
_cell_measurement_theta_max      27.5003

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7952
_exptl_absorpt_correction_T_max  0.8249
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2013)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measurement_method       'ω scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16666
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8958
_reflns_number_gt                7635
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0375P)²+1.0075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8958
_refine_ls_number_parameters     473
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
Cu Cu 0.63385(2) 0.772016(17) 0.234622(14) 0.01377(7) Uani 1 1 d . . .
Cl1 Cl 0.40640(4) 0.77490(4) 0.23119(3) 0.01886(10) Uani 1 1 d . . .
S1 S 0.65975(5) 0.69243(4) 0.37952(3) 0.01884(11) Uani 1 1 d . . .
P2 P 0.67851(5) 0.94007(4) 0.24112(3) 0.01402(10) Uani 1 1 d . . .
P1 P 0.75783(5) 0.66204(4) 0.13447(3) 0.01359(10) Uani 1 1 d . . .
O1 O 0.50515(13) 0.61987(11) 0.53341(8) 0.0183(3) Uani 1 1 d . . .
N1 N 0.39144(16) 0.70490(13) 0.43668(10) 0.0180(3) Uani 1 1 d D . .
H1N H 0.392(2) 0.7283(16) 0.3811(8) 0.022 Uiso 1 1 d D . .
C1 C 0.51219(19) 0.67161(15) 0.45323(11) 0.0159(4) Uani 1 1 d . . .
C2 C 0.25909(18) 0.69360(15) 0.49185(12) 0.0170(4) Uani 1 1 d . . .
C3 C 0.1544(2) 0.69450(16) 0.44690(13) 0.0219(4) Uani 1 1 d . . .
H3 H 0.1739 0.7008 0.3828 0.026 Uiso 1 1 calc R . .
C4 C 0.0216(2) 0.68622(18) 0.49509(14) 0.0271(5) Uani 1 1 d . . .
H4 H -0.0496 0.6869 0.4640 0.032 Uiso 1 1 calc R . .
C5 C -0.0073(2) 0.67700(18) 0.58849(14) 0.0284(5) Uani 1 1 d . . .
H5 H -0.0981 0.6708 0.6218 0.034 Uiso 1 1 calc R . .
C6 C 0.0972(2) 0.67691(18) 0.63296(13) 0.0273(5) Uani 1 1 d . . .
H6 H 0.0773 0.6704 0.6971 0.033 Uiso 1 1 calc R . .
C7 C 0.2299(2) 0.68610(17) 0.58583(13) 0.0234(4) Uani 1 1 d . . .
H7 H 0.3005 0.6873 0.6172 0.028 Uiso 1 1 calc R . .
C8 C 0.6292(2) 0.57331(16) 0.55674(12) 0.0213(4) Uani 1 1 d . . .
H8A H 0.6958 0.6260 0.5513 0.026 Uiso 1 1 calc R . .
H8B H 0.6705 0.5184 0.5164 0.026 Uiso 1 1 calc R . .
C9 C 0.5889(3) 0.5290(2) 0.65174(15) 0.0380(6) Uani 1 1 d . . .
H9A H 0.6680 0.4919 0.6699 0.057 Uiso 1 1 calc R . .
H9B H 0.5179 0.4811 0.6568 0.057 Uiso 1 1 calc R . .
H9C H 0.5542 0.5850 0.6912 0.057 Uiso 1 1 calc R . .
C11 C 0.68967(18) 0.53642(14) 0.13416(11) 0.0152(4) Uani 1 1 d . . .
C12 C 0.5600(2) 0.53794(16) 0.11730(13) 0.0214(4) Uani 1 1 d . . .
H12 H 0.5094 0.6020 0.1101 0.026 Uiso 1 1 calc R . .
C13 C 0.5045(2) 0.44568(17) 0.11099(14) 0.0263(5) Uani 1 1 d . . .
H13 H 0.4170 0.4472 0.0981 0.032 Uiso 1 1 calc R . .
C14 C 0.5762(2) 0.35173(17) 0.12348(13) 0.0264(5) Uani 1 1 d . . .
H14 H 0.5377 0.2889 0.1199 0.032 Uiso 1 1 calc R . .
C15 C 0.7041(2) 0.34992(16) 0.14124(13) 0.0259(4) Uani 1 1 d . . .
H15 H 0.7531 0.2855 0.1502 0.031 Uiso 1 1 calc R . .
C16 C 0.7615(2) 0.44136(16) 0.14601(13) 0.0210(4) Uani 1 1 d . . .
H16 H 0.8499 0.4393 0.1574 0.025 Uiso 1 1 calc R . .
C21 C 0.78595(18) 0.70785(15) 0.01475(11) 0.0154(4) Uani 1 1 d . . .
C22 C 0.7740(2) 0.81314(16) -0.00908(13) 0.0221(4) Uani 1 1 d . . .
H22 H 0.7507 0.8602 0.0367 0.027 Uiso 1 1 calc R . .
C23 C 0.7960(2) 0.85050(17) -0.09941(13) 0.0276(5) Uani 1 1 d . . .
H23 H 0.7888 0.9229 -0.1151 0.033 Uiso 1 1 calc R . .
C24 C 0.8281(2) 0.78244(17) -0.16630(13) 0.0256(4) Uani 1 1 d . . .
H24 H 0.8420 0.8078 -0.2280 0.031 Uiso 1 1 calc R . .
C25 C 0.8399(2) 0.67736(16) -0.14312(13) 0.0244(4) Uani 1 1 d . . .
H25 H 0.8620 0.6306 -0.1892 0.029 Uiso 1 1 calc R . .
C26 C 0.8197(2) 0.63927(16) -0.05332(12) 0.0205(4) Uani 1 1 d . . .
H26 H 0.8288 0.5669 -0.0381 0.025 Uiso 1 1 calc R . .
C31 C 0.92919(18) 0.62758(14) 0.15234(12) 0.0160(4) Uani 1 1 d . . .
C32 C 0.94125(19) 0.58730(15) 0.23894(12) 0.0194(4) Uani 1 1 d . . .
H32 H 0.8624 0.5714 0.2838 0.023 Uiso 1 1 calc R . .
C33 C 1.0685(2) 0.57072(16) 0.25894(14) 0.0228(4) Uani 1 1 d . . .
H33 H 1.0765 0.5440 0.3178 0.027 Uiso 1 1 calc R . .
C34 C 1.1841(2) 0.59296(16) 0.19343(15) 0.0255(4) Uani 1 1 d . . .
H34 H 1.2709 0.5830 0.2079 0.031 Uiso 1 1 calc R . .
C35 C 1.1732(2) 0.62950(16) 0.10738(14) 0.0235(4) Uani 1 1 d . . .
H35 H 1.2526 0.6428 0.0621 0.028 Uiso 1 1 calc R . .
C36 C 1.04584(19) 0.64703(15) 0.08660(13) 0.0194(4) Uani 1 1 d . . .
H36 H 1.0388 0.6724 0.0273 0.023 Uiso 1 1 calc R . .
C41 C 0.54376(18) 1.01460(15) 0.31489(12) 0.0169(4) Uani 1 1 d . . .
C42 C 0.5140(2) 1.12013(18) 0.29904(15) 0.0333(5) Uani 1 1 d . . .
H42 H 0.5671 1.1577 0.2488 0.040 Uiso 1 1 calc R . .
C43 C 0.4070(3) 1.1708(2) 0.35628(17) 0.0429(6) Uani 1 1 d . . .
H43 H 0.3869 1.2428 0.3446 0.051 Uiso 1 1 calc R . .
C44 C 0.3295(2) 1.1177(2) 0.43006(15) 0.0330(5) Uani 1 1 d . . .
H44 H 0.2563 1.1529 0.4689 0.040 Uiso 1 1 calc R . .
C45 C 0.3588(2) 1.01392(19) 0.44680(14) 0.0296(5) Uani 1 1 d . . .
H45 H 0.3062 0.9771 0.4978 0.035 Uiso 1 1 calc R . .
C46 C 0.4653(2) 0.96203(17) 0.38957(13) 0.0227(4) Uani 1 1 d . . .
H46 H 0.4845 0.8900 0.4017 0.027 Uiso 1 1 calc R . .
C51 C 0.83234(19) 0.95395(15) 0.28027(12) 0.0166(4) Uani 1 1 d . . .
C52 C 0.93866(19) 0.87836(16) 0.25869(12) 0.0208(4) Uani 1 1 d . . .
H52 H 0.9264 0.8210 0.2282 0.025 Uiso 1 1 calc R . .
C53 C 1.0620(2) 0.88618(18) 0.28128(14) 0.0269(5) Uani 1 1 d . . .
H53 H 1.1349 0.8358 0.2642 0.032 Uiso 1 1 calc R . .
C54 C 1.0787(2) 0.96733(19) 0.32869(14) 0.0313(5) Uani 1 1 d . . .
H54 H 1.1627 0.9722 0.3451 0.038 Uiso 1 1 calc R . .
C55 C 0.9733(2) 1.04136(19) 0.35219(14) 0.0299(5) Uani 1 1 d . . .
H55 H 0.9844 1.0963 0.3858 0.036 Uiso 1 1 calc R . .
C56 C 0.8509(2) 1.03597(16) 0.32700(12) 0.0214(4) Uani 1 1 d . . .
H56 H 0.7799 1.0884 0.3417 0.026 Uiso 1 1 calc R . .
C61 C 0.70401(19) 1.02174(14) 0.13521(12) 0.0162(4) Uani 1 1 d . . .
C62 C 0.8307(2) 1.05296(15) 0.08953(12) 0.0191(4) Uani 1 1 d . . .
H62 H 0.9063 1.0387 0.1168 0.023 Uiso 1 1 calc R . .
C63 C 0.8475(2) 1.10511(16) 0.00391(13) 0.0235(4) Uani 1 1 d . . .
H63 H 0.9347 1.1254 -0.0272 0.028 Uiso 1 1 calc R . .
C64 C 0.7375(2) 1.12731(16) -0.03576(13) 0.0248(4) Uani 1 1 d . . .
H64 H 0.7492 1.1626 -0.0942 0.030 Uiso 1 1 calc R . .
C65 C 0.6106(2) 1.09803(16) 0.00988(13) 0.0243(4) Uani 1 1 d . . .
H65 H 0.5348 1.1147 -0.0169 0.029 Uiso 1 1 calc R . .
C66 C 0.5929(2) 1.04458(15) 0.09433(13) 0.0203(4) Uani 1 1 d . . .
H66 H 0.5057 1.0234 0.1246 0.024 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu P1 2.2792(5) . ?
Cu P2 2.2910(5) . ?
Cu Cl1 2.3162(5) . ?
Cu S1 2.4105(5) . ?
S1 C1 1.6788(19) . ?
P2 C51 1.8238(19) . ?
P2 C61 1.8260(19) . ?
P2 C41 1.8296(18) . ?
P1 C31 1.8303(19) . ?
P1 C11 1.8337(19) . ?
P1 C21 1.8326(18) . ?
O1 C1 1.329(2) . ?
O1 C8 1.451(2) . ?
N1 C1 1.333(2) . ?
N1 C2 1.423(2) . ?
N1 H1N 0.871(9) . ?
C2 C3 1.390(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.487(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.395(3) . ?
C11 C16 1.396(3) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.386(3) . ?
C21 C26 1.400(2) . ?
C22 C23 1.392(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.389(3) . ?
C31 C32 1.402(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.389(3) . ?
C41 C42 1.390(3) . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.391(3) . ?
C51 C52 1.396(3) . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.389(3) . ?
C61 C66 1.406(3) . ?
C62 C63 1.394(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(3) . ?
C65 H65 0.9500 . ?
C66 H66 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
P1 Cu P2 125.099(19) . . ?
P1 Cu Cl1 109.621(18) . . ?
P2 Cu Cl1 106.318(19) . . ?
P1 Cu S1 104.020(18) . . ?
P2 Cu S1 102.733(18) . . ?
Cl1 Cu S1 107.830(18) . . ?
C1 S1 Cu 114.00(6) . . ?
C51 P2 C61 102.66(8) . . ?
C51 P2 C41 105.19(8) . . ?
C61 P2 C41 102.32(9) . . ?
C51 P2 Cu 114.10(7) . . ?
C61 P2 Cu 116.69(6) . . ?
C41 P2 Cu 114.32(6) . . ?
C31 P1 C11 103.54(9) . . ?
C31 P1 C21 103.91(8) . . ?
C11 P1 C21 101.30(8) . . ?
C31 P1 Cu 113.02(6) . . ?
C11 P1 Cu 116.65(6) . . ?
C21 P1 Cu 116.62(6) . . ?
C1 O1 C8 119.03(14) . . ?
C1 N1 C2 129.68(16) . . ?
C1 N1 H1N 115.4(14) . . ?
C2 N1 H1N 114.2(14) . . ?
O1 C1 N1 113.81(16) . . ?
O1 C1 S1 122.96(14) . . ?
N1 C1 S1 123.22(14) . . ?
C3 C2 C7 119.73(17) . . ?
C3 C2 N1 116.26(16) . . ?
C7 C2 N1 123.96(17) . . ?
C4 C3 C2 120.35(18) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.99(19) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 119.45(19) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.22(18) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 119.24(19) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
O1 C8 C9 105.85(16) . . ?
O1 C8 H8A 110.6 . . ?
C9 C8 H8A 110.6 . . ?
O1 C8 H8B 110.6 . . ?
C9 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C16 119.07(18) . . ?
C12 C11 P1 116.83(14) . . ?
C16 C11 P1 124.05(15) . . ?
C13 C12 C11 120.15(19) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.26(19) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C21 C26 119.11(17) . . ?
C22 C21 P1 119.15(14) . . ?
C26 C21 P1 121.74(15) . . ?
C21 C22 C23 120.59(18) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.71(18) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.73(18) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.79(18) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C36 C31 C32 119.30(17) . . ?
C36 C31 P1 122.97(14) . . ?
C32 C31 P1 117.53(14) . . ?
C33 C32 C31 119.91(18) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.31(19) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.01(18) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.18(18) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.23(18) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C46 C41 C42 118.49(18) . . ?
C46 C41 P2 117.93(15) . . ?
C42 C41 P2 123.56(15) . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.5(2) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.6(2) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C56 C51 C52 118.89(17) . . ?
C56 C51 P2 124.18(15) . . ?
C52 C51 P2 116.90(14) . . ?
C53 C52 C51 120.67(19) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 119.9(2) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.93(19) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 120.1(2) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C62 C61 C66 119.02(17) . . ?
C62 C61 P2 122.67(14) . . ?
C66 C61 P2 117.98(15) . . ?
C61 C62 C63 120.41(18) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 120.15(19) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 119.82(19) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.61(19) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 119.96(19) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?

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 Cu S1 C1 -124.92(7) . . . . ?
P2 Cu S1 C1 103.47(7) . . . . ?
Cl1 Cu S1 C1 -8.57(8) . . . . ?
P1 Cu P2 C51 -69.36(7) . . . . ?
Cl1 Cu P2 C51 161.34(6) . . . . ?
S1 Cu P2 C51 48.18(7) . . . . ?
P1 Cu P2 C61 50.21(7) . . . . ?
Cl1 Cu P2 C61 -79.09(7) . . . . ?
S1 Cu P2 C61 167.75(7) . . . . ?
P1 Cu P2 C41 169.50(6) . . . . ?
Cl1 Cu P2 C41 40.20(7) . . . . ?
S1 Cu P2 C41 -72.96(7) . . . . ?
P2 Cu P1 C31 67.23(7) . . . . ?
Cl1 Cu P1 C31 -164.81(7) . . . . ?
S1 Cu P1 C31 -49.71(7) . . . . ?
P2 Cu P1 C11 -172.91(7) . . . . ?
Cl1 Cu P1 C11 -44.95(7) . . . . ?
S1 Cu P1 C11 70.15(7) . . . . ?
P2 Cu P1 C21 -53.11(7) . . . . ?
Cl1 Cu P1 C21 74.85(7) . . . . ?
S1 Cu P1 C21 -170.06(7) . . . . ?
C8 O1 C1 N1 175.64(16) . . . . ?
C8 O1 C1 S1 -4.0(2) . . . . ?
C2 N1 C1 O1 0.4(3) . . . . ?
C2 N1 C1 S1 -179.87(15) . . . . ?
Cu S1 C1 O1 173.47(13) . . . . ?
Cu S1 C1 N1 -6.18(19) . . . . ?
C1 N1 C2 C3 -153.0(2) . . . . ?
C1 N1 C2 C7 29.6(3) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
N1 C2 C3 C4 -178.61(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C2 -1.2(3) . . . . ?
C3 C2 C7 C6 1.7(3) . . . . ?
N1 C2 C7 C6 179.0(2) . . . . ?
C1 O1 C8 C9 175.76(18) . . . . ?
C31 P1 C11 C12 -177.02(14) . . . . ?
C21 P1 C11 C12 -69.54(15) . . . . ?
Cu P1 C11 C12 58.17(15) . . . . ?
C31 P1 C11 C16 0.30(17) . . . . ?
C21 P1 C11 C16 107.78(16) . . . . ?
Cu P1 C11 C16 -124.51(14) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
P1 C11 C12 C13 176.42(15) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C11 0.9(3) . . . . ?
C12 C11 C16 C15 -0.2(3) . . . . ?
P1 C11 C16 C15 -177.42(14) . . . . ?
C31 P1 C21 C22 -103.69(16) . . . . ?
C11 P1 C21 C22 149.13(16) . . . . ?
Cu P1 C21 C22 21.40(18) . . . . ?
C31 P1 C21 C26 76.06(17) . . . . ?
C11 P1 C21 C26 -31.13(17) . . . . ?
Cu P1 C21 C26 -158.86(14) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
P1 C21 C22 C23 179.40(16) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
P1 C21 C26 C25 179.88(15) . . . . ?
C11 P1 C31 C36 111.85(16) . . . . ?
C21 P1 C31 C36 6.34(18) . . . . ?
Cu P1 C31 C36 -121.02(15) . . . . ?
C11 P1 C31 C32 -73.30(16) . . . . ?
C21 P1 C31 C32 -178.81(15) . . . . ?
Cu P1 C31 C32 53.83(16) . . . . ?
C36 C31 C32 C33 2.2(3) . . . . ?
P1 C31 C32 C33 -172.82(15) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C32 C33 C34 C35 -1.5(3) . . . . ?
C33 C34 C35 C36 1.9(3) . . . . ?
C32 C31 C36 C35 -1.9(3) . . . . ?
P1 C31 C36 C35 172.89(15) . . . . ?
C34 C35 C36 C31 -0.2(3) . . . . ?
C51 P2 C41 C46 -95.34(16) . . . . ?
C61 P2 C41 C46 157.71(15) . . . . ?
Cu P2 C41 C46 30.61(16) . . . . ?
C51 P2 C41 C42 86.17(19) . . . . ?
C61 P2 C41 C42 -20.78(19) . . . . ?
Cu P2 C41 C42 -147.88(16) . . . . ?
C46 C41 C42 C43 -0.8(3) . . . . ?
P2 C41 C42 C43 177.69(19) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C42 C41 C46 C45 0.4(3) . . . . ?
P2 C41 C46 C45 -178.18(15) . . . . ?
C44 C45 C46 C41 0.3(3) . . . . ?
C61 P2 C51 C56 82.64(17) . . . . ?
C41 P2 C51 C56 -24.07(18) . . . . ?
Cu P2 C51 C56 -150.16(14) . . . . ?
C61 P2 C51 C52 -95.20(15) . . . . ?
C41 P2 C51 C52 158.09(15) . . . . ?
Cu P2 C51 C52 32.00(16) . . . . ?
C56 C51 C52 C53 -1.7(3) . . . . ?
P2 C51 C52 C53 176.26(15) . . . . ?
C51 C52 C53 C54 2.5(3) . . . . ?
C52 C53 C54 C55 -1.1(3) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C52 C51 C56 C55 -0.6(3) . . . . ?
P2 C51 C56 C55 -178.36(15) . . . . ?
C54 C55 C56 C51 2.0(3) . . . . ?
C51 P2 C61 C62 18.23(17) . . . . ?
C41 P2 C61 C62 127.12(16) . . . . ?
Cu P2 C61 C62 -107.31(15) . . . . ?
C51 P2 C61 C66 -168.44(15) . . . . ?
C41 P2 C61 C66 -59.54(16) . . . . ?
Cu P2 C61 C66 66.02(15) . . . . ?
C66 C61 C62 C63 -0.8(3) . . . . ?
P2 C61 C62 C63 172.51(15) . . . . ?
C61 C62 C63 C64 0.8(3) . . . . ?
C62 C63 C64 C65 0.3(3) . . . . ?
C63 C64 C65 C66 -1.4(3) . . . . ?
C64 C65 C66 C61 1.4(3) . . . . ?
C62 C61 C66 C65 -0.4(3) . . . . ?
P2 C61 C66 C65 -173.94(15) . . . . ?

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
N1 H1N Cl1 0.871(9) 2.286(10) 3.1547(16) 174(2) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 990504'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H43 Cl Cu N O P2 S'
_chemical_formula_sum            'C46 H43 Cl Cu N O P2 S'
_chemical_formula_weight         818.80

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.3060(8)
_cell_length_b                   9.7632(5)
_cell_length_c                   25.6601(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.484(5)
_cell_angle_gamma                90.00
_cell_volume                     4083.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5848
_cell_measurement_theta_min      1.5758
_cell_measurement_theta_max      27.5020

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8619
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2013)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measurement_method       'ω scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39600
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9376
_reflns_number_gt                6946
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0221P)²+2.7486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9376
_refine_ls_number_parameters     483
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Cu Cu 0.727858(18) 0.21231(3) 0.616989(11) 0.01649(8) Uani 1 1 d . . .
S1 S 0.67601(4) 0.43129(6) 0.59124(3) 0.01937(14) Uani 1 1 d . . .
P1 P 0.83502(4) 0.14113(6) 0.56972(2) 0.01563(14) Uani 1 1 d . . .
P2 P 0.73636(4) 0.24193(6) 0.70500(3) 0.01737(14) Uani 1 1 d . . .
Cl1 Cl 0.62373(4) 0.05161(6) 0.60556(3) 0.02670(16) Uani 1 1 d . . .
O1 O 0.52540(10) 0.53978(16) 0.58507(7) 0.0221(4) Uani 1 1 d . . .
N1 N 0.53140(13) 0.3161(2) 0.57144(8) 0.0189(5) Uani 1 1 d D . .
H1N H 0.5600(14) 0.2402(17) 0.5743(10) 0.023 Uiso 1 1 d D . .
C1 C 0.57252(15) 0.4306(2) 0.58259(9) 0.0177(5) Uani 1 1 d . . .
C2 C 0.44542(15) 0.2963(2) 0.56301(9) 0.0181(5) Uani 1 1 d . . .
C3 C 0.41622(17) 0.1665(3) 0.57443(12) 0.0293(7) Uani 1 1 d . . .
H3 H 0.4525 0.0992 0.5886 0.035 Uiso 1 1 calc R . .
C4 C 0.33439(17) 0.1349(3) 0.56529(13) 0.0378(8) Uani 1 1 d . . .
H4 H 0.3148 0.0457 0.5729 0.045 Uiso 1 1 calc R . .
C5 C 0.28089(16) 0.2329(3) 0.54510(11) 0.0276(6) Uani 1 1 d . . .
H5 H 0.2246 0.2114 0.5391 0.033 Uiso 1 1 calc R . .
C6 C 0.30988(16) 0.3610(3) 0.53390(10) 0.0235(6) Uani 1 1 d . . .
H6 H 0.2731 0.4283 0.5202 0.028 Uiso 1 1 calc R . .
C7 C 0.39211(16) 0.3944(3) 0.54219(10) 0.0212(6) Uani 1 1 d . . .
H7 H 0.4116 0.4831 0.5337 0.025 Uiso 1 1 calc R . .
C8 C 0.55849(16) 0.6784(2) 0.59628(10) 0.0219(6) Uani 1 1 d . . .
H8 H 0.6097 0.6936 0.5765 0.026 Uiso 1 1 calc R . .
C9 C 0.49125(17) 0.7726(3) 0.57582(12) 0.0310(7) Uani 1 1 d . . .
H9A H 0.4790 0.7514 0.5391 0.046 Uiso 1 1 calc R . .
H9B H 0.5094 0.8679 0.5790 0.046 Uiso 1 1 calc R . .
H9C H 0.4418 0.7593 0.5961 0.046 Uiso 1 1 calc R . .
C10 C 0.57641(19) 0.6927(3) 0.65394(11) 0.0325(7) Uani 1 1 d . . .
H10A H 0.6156 0.6218 0.6652 0.049 Uiso 1 1 calc R . .
H10B H 0.5254 0.6821 0.6729 0.049 Uiso 1 1 calc R . .
H10C H 0.5999 0.7833 0.6611 0.049 Uiso 1 1 calc R . .
C11 C 0.81795(15) 0.1484(2) 0.49876(9) 0.0169(5) Uani 1 1 d . . .
C12 C 0.76817(16) 0.2523(3) 0.47863(10) 0.0251(6) Uani 1 1 d . . .
H12 H 0.7425 0.3144 0.5016 0.030 Uiso 1 1 calc R . .
C13 C 0.75560(18) 0.2662(3) 0.42504(10) 0.0291(6) Uani 1 1 d . . .
H13 H 0.7225 0.3387 0.4116 0.035 Uiso 1 1 calc R . .
C14 C 0.79119(16) 0.1749(3) 0.39154(10) 0.0259(6) Uani 1 1 d . . .
H14 H 0.7828 0.1846 0.3550 0.031 Uiso 1 1 calc R . .
C15 C 0.83930(15) 0.0689(3) 0.41120(10) 0.0232(6) Uani 1 1 d . . .
H15 H 0.8630 0.0050 0.3881 0.028 Uiso 1 1 calc R . .
C16 C 0.85299(15) 0.0561(3) 0.46460(10) 0.0202(6) Uani 1 1 d . . .
H16 H 0.8865 -0.0162 0.4779 0.024 Uiso 1 1 calc R . .
C21 C 0.86443(15) -0.0388(2) 0.57993(9) 0.0176(5) Uani 1 1 d . . .
C22 C 0.94530(15) -0.0831(3) 0.58471(10) 0.0204(5) Uani 1 1 d . . .
H22 H 0.9886 -0.0181 0.5838 0.024 Uiso 1 1 calc R . .
C23 C 0.96352(16) -0.2219(3) 0.59078(10) 0.0216(6) Uani 1 1 d . . .
H23 H 1.0190 -0.2511 0.5942 0.026 Uiso 1 1 calc R . .
C24 C 0.90088(17) -0.3166(3) 0.59187(10) 0.0234(6) Uani 1 1 d . . .
H24 H 0.9131 -0.4112 0.5958 0.028 Uiso 1 1 calc R . .
C25 C 0.82006(17) -0.2733(3) 0.58719(11) 0.0263(6) Uani 1 1 d . . .
H25 H 0.7769 -0.3386 0.5881 0.032 Uiso 1 1 calc R . .
C26 C 0.80172(16) -0.1357(3) 0.58120(10) 0.0236(6) Uani 1 1 d . . .
H26 H 0.7461 -0.1071 0.5779 0.028 Uiso 1 1 calc R . .
C31 C 0.93218(15) 0.2333(2) 0.57975(9) 0.0172(5) Uani 1 1 d . . .
C32 C 0.97489(16) 0.2944(3) 0.53945(10) 0.0237(6) Uani 1 1 d . . .
H32 H 0.9542 0.2881 0.5046 0.028 Uiso 1 1 calc R . .
C33 C 1.04779(17) 0.3646(3) 0.55012(11) 0.0318(7) Uani 1 1 d . . .
H33 H 1.0760 0.4072 0.5225 0.038 Uiso 1 1 calc R . .
C34 C 1.07949(16) 0.3729(3) 0.60056(11) 0.0273(6) Uani 1 1 d . . .
H34 H 1.1295 0.4201 0.6076 0.033 Uiso 1 1 calc R . .
C35 C 1.03780(16) 0.3121(3) 0.64052(11) 0.0286(6) Uani 1 1 d . . .
H35 H 1.0594 0.3168 0.6752 0.034 Uiso 1 1 calc R . .
C36 C 0.96469(16) 0.2443(3) 0.63034(10) 0.0231(6) Uani 1 1 d . . .
H36 H 0.9361 0.2045 0.6584 0.028 Uiso 1 1 calc R . .
C41 C 0.64985(15) 0.3380(2) 0.73049(10) 0.0193(5) Uani 1 1 d . . .
C42 C 0.65688(18) 0.4375(3) 0.76954(10) 0.0268(6) Uani 1 1 d . . .
H42 H 0.7093 0.4621 0.7836 0.032 Uiso 1 1 calc R . .
C43 C 0.58669(19) 0.5002(3) 0.78765(11) 0.0326(7) Uani 1 1 d . . .
H43 H 0.5914 0.5680 0.8141 0.039 Uiso 1 1 calc R . .
C44 C 0.51039(19) 0.4654(3) 0.76777(12) 0.0337(7) Uani 1 1 d . . .
H44 H 0.4628 0.5086 0.7807 0.040 Uiso 1 1 calc R . .
C45 C 0.50282(17) 0.3677(3) 0.72900(12) 0.0312(7) Uani 1 1 d . . .
H45 H 0.4501 0.3432 0.7154 0.037 Uiso 1 1 calc R . .
C46 C 0.57213(16) 0.3056(3) 0.70993(10) 0.0236(6) Uani 1 1 d . . .
H46 H 0.5668 0.2403 0.6826 0.028 Uiso 1 1 calc R . .
C51 C 0.82597(16) 0.3365(2) 0.72987(9) 0.0192(5) Uani 1 1 d . . .
C52 C 0.88250(16) 0.2849(3) 0.76646(10) 0.0233(6) Uani 1 1 d . . .
H52 H 0.8738 0.1974 0.7815 0.028 Uiso 1 1 calc R . .
C53 C 0.95155(17) 0.3604(3) 0.78118(10) 0.0293(7) Uani 1 1 d . . .
H53 H 0.9895 0.3244 0.8063 0.035 Uiso 1 1 calc R . .
C54 C 0.96517(18) 0.4878(3) 0.75933(11) 0.0312(7) Uani 1 1 d . . .
H54 H 1.0122 0.5396 0.7696 0.037 Uiso 1 1 calc R . .
C55 C 0.90994(18) 0.5392(3) 0.72242(11) 0.0311(7) Uani 1 1 d . . .
H55 H 0.9194 0.6260 0.7070 0.037 Uiso 1 1 calc R . .
C56 C 0.84114(17) 0.4644(3) 0.70801(10) 0.0259(6) Uani 1 1 d . . .
H56 H 0.8035 0.5008 0.6828 0.031 Uiso 1 1 calc R . .
C61 C 0.73651(15) 0.0845(2) 0.74365(10) 0.0203(6) Uani 1 1 d . . .
C62 C 0.77046(18) -0.0328(3) 0.72183(11) 0.0310(7) Uani 1 1 d . . .
H62 H 0.7922 -0.0287 0.6879 0.037 Uiso 1 1 calc R . .
C63 C 0.7728(2) -0.1549(3) 0.74914(12) 0.0396(8) Uani 1 1 d . . .
H63 H 0.7963 -0.2340 0.7340 0.048 Uiso 1 1 calc R . .
C64 C 0.74114(18) -0.1621(3) 0.79830(12) 0.0317(7) Uani 1 1 d . . .
H64 H 0.7436 -0.2458 0.8172 0.038 Uiso 1 1 calc R . .
C65 C 0.70588(18) -0.0485(3) 0.82016(11) 0.0286(7) Uani 1 1 d . . .
H65 H 0.6836 -0.0541 0.8539 0.034 Uiso 1 1 calc R . .
C66 C 0.70288(16) 0.0746(3) 0.79282(10) 0.0231(6) Uani 1 1 d . . .
H66 H 0.6777 0.1524 0.8078 0.028 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu P1 2.2621(7) . ?
Cu P2 2.2774(7) . ?
Cu Cl1 2.3247(7) . ?
Cu S1 2.3861(7) . ?
S1 C1 1.696(3) . ?
P1 C31 1.834(2) . ?
P1 C11 1.836(2) . ?
P1 C21 1.838(2) . ?
P2 C61 1.829(3) . ?
P2 C41 1.829(2) . ?
P2 C51 1.829(3) . ?
O1 C1 1.316(3) . ?
O1 C8 1.482(3) . ?
N1 C1 1.331(3) . ?
N1 C2 1.426(3) . ?
N1 H1N 0.878(10) . ?
C2 C3 1.388(4) . ?
C2 C7 1.391(3) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C10 1.507(4) . ?
C8 C9 1.514(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.390(3) . ?
C11 C16 1.391(3) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.394(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.396(4) . ?
C41 C42 1.398(4) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.393(3) . ?
C51 C56 1.394(4) . ?
C52 C53 1.390(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.392(4) . ?
C61 C62 1.395(4) . ?
C62 C63 1.383(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.377(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(4) . ?
C65 H65 0.9500 . ?
C66 H66 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
P1 Cu P2 122.86(3) . . ?
P1 Cu Cl1 107.27(3) . . ?
P2 Cu Cl1 103.67(3) . . ?
P1 Cu S1 113.57(3) . . ?
P2 Cu S1 99.96(2) . . ?
Cl1 Cu S1 108.51(2) . . ?
C1 S1 Cu 112.14(9) . . ?
C31 P1 C11 103.19(11) . . ?
C31 P1 C21 103.16(11) . . ?
C11 P1 C21 102.16(11) . . ?
C31 P1 Cu 116.77(8) . . ?
C11 P1 Cu 114.86(8) . . ?
C21 P1 Cu 114.80(8) . . ?
C61 P2 C41 103.13(11) . . ?
C61 P2 C51 104.19(11) . . ?
C41 P2 C51 103.47(12) . . ?
C61 P2 Cu 115.48(8) . . ?
C41 P2 Cu 113.08(9) . . ?
C51 P2 Cu 115.95(8) . . ?
C1 O1 C8 122.59(19) . . ?
C1 N1 C2 129.4(2) . . ?
C1 N1 H1N 115.3(18) . . ?
C2 N1 H1N 114.6(18) . . ?
O1 C1 N1 113.5(2) . . ?
O1 C1 S1 124.78(18) . . ?
N1 C1 S1 121.69(19) . . ?
C3 C2 C7 119.7(2) . . ?
C3 C2 N1 115.7(2) . . ?
C7 C2 N1 124.6(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.2(2) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O1 C8 C10 109.6(2) . . ?
O1 C8 C9 103.3(2) . . ?
C10 C8 C9 113.9(2) . . ?
O1 C8 H8 110.0 . . ?
C10 C8 H8 110.0 . . ?
C9 C8 H8 110.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.0(2) . . ?
C12 C11 P1 117.96(19) . . ?
C16 C11 P1 123.08(19) . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 P1 123.58(19) . . ?
C26 C21 P1 117.58(19) . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C36 C31 C32 118.2(2) . . ?
C36 C31 P1 118.34(19) . . ?
C32 C31 P1 123.48(19) . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119.4(2) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 121.2(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C46 C41 C42 119.0(2) . . ?
C46 C41 P2 116.71(19) . . ?
C42 C41 P2 124.3(2) . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C51 C56 118.3(2) . . ?
C52 C51 P2 124.2(2) . . ?
C56 C51 P2 117.41(19) . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 121.2(3) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C66 C61 C62 118.5(2) . . ?
C66 C61 P2 123.69(19) . . ?
C62 C61 P2 117.8(2) . . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 120.1(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.0(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.5(3) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?

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 Cu S1 C1 131.06(9) . . . . ?
P2 Cu S1 C1 -96.28(10) . . . . ?
Cl1 Cu S1 C1 11.88(10) . . . . ?
P2 Cu P1 C31 -50.60(9) . . . . ?
Cl1 Cu P1 C31 -170.29(9) . . . . ?
S1 Cu P1 C31 69.83(9) . . . . ?
P2 Cu P1 C11 -171.63(8) . . . . ?
Cl1 Cu P1 C11 68.67(9) . . . . ?
S1 Cu P1 C11 -51.21(9) . . . . ?
P2 Cu P1 C21 70.34(9) . . . . ?
Cl1 Cu P1 C21 -49.36(9) . . . . ?
S1 Cu P1 C21 -169.24(9) . . . . ?
P1 Cu P2 C61 -75.41(10) . . . . ?
Cl1 Cu P2 C61 45.97(10) . . . . ?
S1 Cu P2 C61 157.95(9) . . . . ?
P1 Cu P2 C41 166.13(9) . . . . ?
Cl1 Cu P2 C41 -72.49(9) . . . . ?
S1 Cu P2 C41 39.49(9) . . . . ?
P1 Cu P2 C51 46.86(9) . . . . ?
Cl1 Cu P2 C51 168.24(9) . . . . ?
S1 Cu P2 C51 -79.78(9) . . . . ?
C8 O1 C1 N1 -179.2(2) . . . . ?
C8 O1 C1 S1 -0.4(3) . . . . ?
C2 N1 C1 O1 -1.2(4) . . . . ?
C2 N1 C1 S1 179.9(2) . . . . ?
Cu S1 C1 O1 156.97(18) . . . . ?
Cu S1 C1 N1 -24.3(2) . . . . ?
C1 N1 C2 C3 -153.0(3) . . . . ?
C1 N1 C2 C7 30.4(4) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
N1 C2 C3 C4 -177.0(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C3 C2 C7 C6 1.0(4) . . . . ?
N1 C2 C7 C6 177.5(2) . . . . ?
C5 C6 C7 C2 -1.0(4) . . . . ?
C1 O1 C8 C10 -78.6(3) . . . . ?
C1 O1 C8 C9 159.7(2) . . . . ?
C31 P1 C11 C12 -95.4(2) . . . . ?
C21 P1 C11 C12 157.8(2) . . . . ?
Cu P1 C11 C12 32.8(2) . . . . ?
C31 P1 C11 C16 84.0(2) . . . . ?
C21 P1 C11 C16 -22.9(2) . . . . ?
Cu P1 C11 C16 -147.82(18) . . . . ?
C16 C11 C12 C13 -1.9(4) . . . . ?
P1 C11 C12 C13 177.5(2) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C12 C11 C16 C15 0.9(4) . . . . ?
P1 C11 C16 C15 -178.46(18) . . . . ?
C31 P1 C21 C22 -9.7(2) . . . . ?
C11 P1 C21 C22 97.2(2) . . . . ?
Cu P1 C21 C22 -137.81(19) . . . . ?
C31 P1 C21 C26 172.5(2) . . . . ?
C11 P1 C21 C26 -80.7(2) . . . . ?
Cu P1 C21 C26 44.3(2) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
P1 C21 C22 C23 -177.98(19) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C22 C21 C26 C25 0.1(4) . . . . ?
P1 C21 C26 C25 178.1(2) . . . . ?
C11 P1 C31 C36 -178.51(19) . . . . ?
C21 P1 C31 C36 -72.4(2) . . . . ?
Cu P1 C31 C36 54.5(2) . . . . ?
C11 P1 C31 C32 2.2(2) . . . . ?
C21 P1 C31 C32 108.3(2) . . . . ?
Cu P1 C31 C32 -124.8(2) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
P1 C31 C32 C33 179.0(2) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C34 C35 C36 C31 1.3(4) . . . . ?
C32 C31 C36 C35 -0.9(4) . . . . ?
P1 C31 C36 C35 179.8(2) . . . . ?
C61 P2 C41 C46 -83.5(2) . . . . ?
C51 P2 C41 C46 168.20(19) . . . . ?
Cu P2 C41 C46 42.0(2) . . . . ?
C61 P2 C41 C42 94.9(2) . . . . ?
C51 P2 C41 C42 -13.5(2) . . . . ?
Cu P2 C41 C42 -139.7(2) . . . . ?
C46 C41 C42 C43 1.1(4) . . . . ?
P2 C41 C42 C43 -177.2(2) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
C44 C45 C46 C41 1.7(4) . . . . ?
C42 C41 C46 C45 -2.1(4) . . . . ?
P2 C41 C46 C45 176.4(2) . . . . ?
C61 P2 C51 C52 5.6(2) . . . . ?
C41 P2 C51 C52 113.2(2) . . . . ?
Cu P2 C51 C52 -122.4(2) . . . . ?
C61 P2 C51 C56 -178.9(2) . . . . ?
C41 P2 C51 C56 -71.3(2) . . . . ?
Cu P2 C51 C56 53.1(2) . . . . ?
C56 C51 C52 C53 0.9(4) . . . . ?
P2 C51 C52 C53 176.3(2) . . . . ?
C51 C52 C53 C54 -0.4(4) . . . . ?
C52 C53 C54 C55 -0.5(4) . . . . ?
C53 C54 C55 C56 0.8(4) . . . . ?
C54 C55 C56 C51 -0.3(4) . . . . ?
C52 C51 C56 C55 -0.5(4) . . . . ?
P2 C51 C56 C55 -176.3(2) . . . . ?
C41 P2 C61 C66 -24.0(3) . . . . ?
C51 P2 C61 C66 83.8(2) . . . . ?
Cu P2 C61 C66 -147.9(2) . . . . ?
C41 P2 C61 C62 154.3(2) . . . . ?
C51 P2 C61 C62 -97.9(2) . . . . ?
Cu P2 C61 C62 30.4(2) . . . . ?
C66 C61 C62 C63 -1.9(4) . . . . ?
P2 C61 C62 C63 179.7(2) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
C62 C63 C64 C65 1.0(5) . . . . ?
C63 C64 C65 C66 -0.7(4) . . . . ?
C64 C65 C66 C61 -1.0(4) . . . . ?
C62 C61 C66 C65 2.2(4) . . . . ?
P2 C61 C66 C65 -179.4(2) . . . . ?

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
N1 H1N Cl1 0.878(10) 2.251(12) 3.104(2) 164(2) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 990505'
