# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1859635'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H36 Cu N O P2 S2'
_chemical_formula_sum            'C43 H36 Cu N O P2 S2'
_chemical_formula_weight         772.33

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.6496(7)
_cell_length_b                   9.6086(3)
_cell_length_c                   18.6042(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.845(3)
_cell_angle_gamma                90
_cell_volume                     3665.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10310
_cell_measurement_theta_min      3.7190
_cell_measurement_theta_max      29.9970

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    0.833
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_T_min  0.97606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.927
_oxdiff_exptl_absorpt_empirical_full_max 1.092
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            37278
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.491
_diffrn_reflns_theta_max         30.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9864
_reflns_number_gt                7699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/1 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+2.3411P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9864
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.24039(2) 0.51194(2) 0.36024(2) 0.01811(7) Uani 1 1 d . . . . .
P1 P 0.19293(3) 0.72183(5) 0.34852(3) 0.01640(11) Uani 1 1 d . . . . .
P2 P 0.34026(3) 0.50051(5) 0.42203(3) 0.01832(11) Uani 1 1 d . . . . .
S1 S 0.17304(3) 0.31060(5) 0.36284(3) 0.02194(12) Uani 1 1 d . . . . .
S2 S 0.23871(3) 0.40968(6) 0.24097(3) 0.02571(13) Uani 1 1 d . . . . .
N N 0.12672(9) 0.10328(19) 0.05580(10) 0.0278(4) Uani 1 1 d . . . . .
O O 0.17263(8) 0.17171(15) 0.24562(8) 0.0288(4) Uani 1 1 d . . . . .
C1 C 0.12145(10) 0.7344(2) 0.28045(11) 0.0182(4) Uani 1 1 d . . . . .
C2 C 0.10158(11) 0.8582(2) 0.24587(12) 0.0243(5) Uani 1 1 d . . . . .
H2 H 0.125846 0.941096 0.256870 0.029 Uiso 1 1 calc R U . . .
C3 C 0.04642(11) 0.8611(2) 0.19537(12) 0.0288(5) Uani 1 1 d . . . . .
H3 H 0.033224 0.945986 0.171820 0.035 Uiso 1 1 calc R U . . .
C4 C 0.01063(11) 0.7417(2) 0.17915(12) 0.0272(5) Uani 1 1 d . . . . .
H4 H -0.027253 0.744107 0.144768 0.033 Uiso 1 1 calc R U . . .
C5 C 0.03025(11) 0.6190(2) 0.21318(12) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.005742 0.536512 0.202032 0.032 Uiso 1 1 calc R U . . .
C6 C 0.08543(10) 0.6145(2) 0.26359(11) 0.0222(4) Uani 1 1 d . . . . .
H6 H 0.098559 0.529053 0.286600 0.027 Uiso 1 1 calc R U . . .
C7 C 0.16707(10) 0.7998(2) 0.42970(11) 0.0190(4) Uani 1 1 d . . . . .
C8 C 0.16794(11) 0.7174(2) 0.49109(12) 0.0247(5) Uani 1 1 d . . . . .
H8 H 0.179709 0.622019 0.489005 0.030 Uiso 1 1 calc R U . . .
C9 C 0.15183(12) 0.7729(3) 0.55540(13) 0.0358(6) Uani 1 1 d . . . . .
H9 H 0.152568 0.715506 0.597083 0.043 Uiso 1 1 calc R U . . .
C10 C 0.13477(14) 0.9107(3) 0.55893(14) 0.0426(7) Uani 1 1 d . . . . .
H10 H 0.124678 0.949136 0.603315 0.051 Uiso 1 1 calc R U . . .
C11 C 0.13229(13) 0.9937(3) 0.49782(15) 0.0381(6) Uani 1 1 d . . . . .
H11 H 0.119920 1.088669 0.500189 0.046 Uiso 1 1 calc R U . . .
C12 C 0.14780(11) 0.9386(2) 0.43324(13) 0.0266(5) Uani 1 1 d . . . . .
H12 H 0.145312 0.995433 0.391226 0.032 Uiso 1 1 calc R U . . .
C13 C 0.25031(10) 0.8465(2) 0.31742(11) 0.0191(4) Uani 1 1 d . . . . .
C14 C 0.27821(11) 0.9548(2) 0.35923(13) 0.0272(5) Uani 1 1 d . . . . .
H14 H 0.265395 0.971124 0.405875 0.033 Uiso 1 1 calc R U . . .
C15 C 0.32493(12) 1.0403(3) 0.33362(15) 0.0368(6) Uani 1 1 d . . . . .
H15 H 0.343227 1.115251 0.362501 0.044 Uiso 1 1 calc R U . . .
C16 C 0.34448(12) 1.0165(3) 0.26714(15) 0.0394(6) Uani 1 1 d . . . . .
H16 H 0.376375 1.074991 0.249921 0.047 Uiso 1 1 calc R U . . .
C17 C 0.31814(12) 0.9082(3) 0.22504(14) 0.0383(6) Uani 1 1 d . . . . .
H17 H 0.332076 0.891900 0.178914 0.046 Uiso 1 1 calc R U . . .
C18 C 0.27134(11) 0.8227(2) 0.24959(12) 0.0285(5) Uani 1 1 d . . . . .
H18 H 0.253480 0.747798 0.220345 0.034 Uiso 1 1 calc R U . . .
C19 C 0.36979(10) 0.6675(2) 0.46047(12) 0.0223(4) Uani 1 1 d . . . . .
C20 C 0.33650(11) 0.7242(2) 0.51449(12) 0.0274(5) Uani 1 1 d . . . . .
H20 H 0.302331 0.672910 0.532062 0.033 Uiso 1 1 calc R U . . .
C21 C 0.35289(12) 0.8548(2) 0.54277(14) 0.0343(6) Uani 1 1 d . . . . .
H21 H 0.330087 0.892311 0.579759 0.041 Uiso 1 1 calc R U . . .
C22 C 0.40209(12) 0.9301(3) 0.51738(15) 0.0393(6) Uani 1 1 d . . . . .
H22 H 0.412929 1.019996 0.536387 0.047 Uiso 1 1 calc R U . . .
C23 C 0.43553(12) 0.8749(3) 0.46441(16) 0.0395(6) Uani 1 1 d . . . . .
H23 H 0.469564 0.926804 0.446980 0.047 Uiso 1 1 calc R U . . .
C24 C 0.41977(11) 0.7432(2) 0.43617(14) 0.0306(5) Uani 1 1 d . . . . .
H24 H 0.443488 0.705276 0.400055 0.037 Uiso 1 1 calc R U . . .
C25 C 0.35045(10) 0.3883(2) 0.50152(11) 0.0204(4) Uani 1 1 d . . . . .
C26 C 0.40383(11) 0.4007(2) 0.55517(12) 0.0255(5) Uani 1 1 d . . . . .
H26 H 0.437142 0.466800 0.549780 0.031 Uiso 1 1 calc R U . . .
C27 C 0.40801(11) 0.3170(2) 0.61587(12) 0.0280(5) Uani 1 1 d . . . . .
H27 H 0.444496 0.325011 0.651906 0.034 Uiso 1 1 calc R U . . .
C28 C 0.35931(12) 0.2215(2) 0.62453(12) 0.0294(5) Uani 1 1 d . . . . .
H28 H 0.361961 0.165594 0.666885 0.035 Uiso 1 1 calc R U . . .
C29 C 0.30697(12) 0.2077(2) 0.57160(13) 0.0292(5) Uani 1 1 d . . . . .
H29 H 0.273825 0.141348 0.577240 0.035 Uiso 1 1 calc R U . . .
C30 C 0.30269(11) 0.2904(2) 0.51020(12) 0.0254(5) Uani 1 1 d . . . . .
H30 H 0.266704 0.279863 0.473733 0.030 Uiso 1 1 calc R U . . .
C31 C 0.40417(10) 0.4475(2) 0.36798(12) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.45009(11) 0.3454(2) 0.38933(13) 0.0284(5) Uani 1 1 d . . . . .
H32 H 0.449320 0.299695 0.434493 0.034 Uiso 1 1 calc R U . . .
C33 C 0.49701(12) 0.3099(3) 0.34520(15) 0.0385(6) Uani 1 1 d . . . . .
H33 H 0.528117 0.239711 0.360251 0.046 Uiso 1 1 calc R U . . .
C34 C 0.49890(12) 0.3750(3) 0.28011(15) 0.0406(7) Uani 1 1 d . . . . .
H34 H 0.531399 0.350305 0.250325 0.049 Uiso 1 1 calc R U . . .
C35 C 0.45379(13) 0.4764(3) 0.25763(14) 0.0369(6) Uani 1 1 d . . . . .
H35 H 0.455323 0.521928 0.212533 0.044 Uiso 1 1 calc R U . . .
C36 C 0.40605(12) 0.5119(2) 0.30109(13) 0.0284(5) Uani 1 1 d . . . . .
H36 H 0.374467 0.580495 0.285100 0.034 Uiso 1 1 calc R U . . .
C37 C 0.19415(10) 0.2894(2) 0.27878(11) 0.0204(4) Uani 1 1 d . . . . .
C38 C 0.18525(11) 0.1439(2) 0.17222(12) 0.0299(5) Uani 1 1 d . . . . .
H38A H 0.200496 0.046728 0.168598 0.036 Uiso 1 1 calc R U . . .
H38B H 0.220179 0.206506 0.159416 0.036 Uiso 1 1 calc R U . . .
C39 C 0.12488(11) 0.1655(2) 0.12014(12) 0.0233(4) Uani 1 1 d . . . . .
C40 C 0.07448(13) 0.1170(3) 0.00729(13) 0.0363(6) Uani 1 1 d . . . . .
H40 H 0.075010 0.073736 -0.038540 0.044 Uiso 1 1 calc R U . . .
C41 C 0.01972(13) 0.1903(3) 0.01957(15) 0.0417(7) Uani 1 1 d . . . . .
H41 H -0.016524 0.196805 -0.016861 0.050 Uiso 1 1 calc R U . . .
C42 C 0.01836(12) 0.2542(3) 0.08595(15) 0.0384(6) Uani 1 1 d . . . . .
H42 H -0.018855 0.305297 0.096206 0.046 Uiso 1 1 calc R U . . .
C43 C 0.07218(12) 0.2422(2) 0.13678(13) 0.0311(5) Uani 1 1 d . . . . .
H43 H 0.073043 0.286006 0.182657 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu P2 2.2410(6) . ?
Cu P1 2.2415(5) . ?
Cu S1 2.3864(6) . ?
Cu S2 2.4232(6) . ?
P1 C7 1.822(2) . ?
P1 C13 1.827(2) . ?
P1 C1 1.831(2) . ?
P2 C25 1.822(2) . ?
P2 C31 1.824(2) . ?
P2 C19 1.832(2) . ?
S1 C37 1.685(2) . ?
S2 C37 1.683(2) . ?
N C40 1.328(3) . ?
N C39 1.343(3) . ?
O C37 1.338(2) . ?
O C38 1.445(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.365(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.382(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.386(3) . ?
C25 C26 1.401(3) . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C39 1.499(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C43 1.379(3) . ?
C40 C41 1.374(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(3) . ?
C42 H42 0.9500 . ?
C43 H43 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
P2 Cu P1 117.32(2) . . ?
P2 Cu S1 116.92(2) . . ?
P1 Cu S1 118.83(2) . . ?
P2 Cu S2 111.20(2) . . ?
P1 Cu S2 108.50(2) . . ?
S1 Cu S2 75.23(2) . . ?
C7 P1 C13 104.96(9) . . ?
C7 P1 C1 104.75(9) . . ?
C13 P1 C1 103.75(9) . . ?
C7 P1 Cu 117.20(7) . . ?
C13 P1 Cu 109.16(7) . . ?
C1 P1 Cu 115.70(7) . . ?
C25 P2 C31 105.12(10) . . ?
C25 P2 C19 101.59(10) . . ?
C31 P2 C19 103.35(10) . . ?
C25 P2 Cu 117.09(7) . . ?
C31 P2 Cu 114.39(7) . . ?
C19 P2 Cu 113.61(7) . . ?
C37 S1 Cu 82.16(7) . . ?
C37 S2 Cu 81.07(7) . . ?
C40 N C39 117.0(2) . . ?
C37 O C38 120.31(18) . . ?
C6 C1 C2 119.03(19) . . ?
C6 C1 P1 117.92(15) . . ?
C2 C1 P1 123.04(16) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.12(19) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C12 118.8(2) . . ?
C8 C7 P1 118.12(16) . . ?
C12 C7 P1 123.05(16) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 118.4(2) . . ?
C14 C13 P1 123.91(17) . . ?
C18 C13 P1 117.42(17) . . ?
C13 C14 C15 120.7(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 P2 124.05(18) . . ?
C20 C19 P2 116.98(17) . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.3(2) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C30 C25 C26 119.0(2) . . ?
C30 C25 P2 118.78(16) . . ?
C26 C25 P2 122.16(17) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 C36 118.5(2) . . ?
C32 C31 P2 123.62(17) . . ?
C36 C31 P2 117.84(16) . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.5(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
O C37 S2 123.76(16) . . ?
O C37 S1 114.95(16) . . ?
S2 C37 S1 121.29(12) . . ?
O C38 C39 110.81(18) . . ?
O C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
O C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
N C39 C43 123.0(2) . . ?
N C39 C38 113.87(19) . . ?
C43 C39 C38 123.1(2) . . ?
N C40 C41 123.8(2) . . ?
N C40 H40 118.1 . . ?
C41 C40 H40 118.1 . . ?
C40 C41 C42 118.7(2) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 C41 118.4(2) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 C39 119.0(2) . . ?
C42 C43 H43 120.5 . . ?
C39 C43 H43 120.5 . . ?

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
C7 P1 C1 C6 -104.05(17) . . . . ?
C13 P1 C1 C6 146.11(16) . . . . ?
Cu P1 C1 C6 26.59(18) . . . . ?
C7 P1 C1 C2 75.23(19) . . . . ?
C13 P1 C1 C2 -34.6(2) . . . . ?
Cu P1 C1 C2 -154.13(16) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
P1 C1 C2 C3 -179.19(17) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
P1 C1 C6 C5 178.99(17) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C13 P1 C7 C8 -131.77(17) . . . . ?
C1 P1 C7 C8 119.28(17) . . . . ?
Cu P1 C7 C8 -10.48(19) . . . . ?
C13 P1 C7 C12 46.9(2) . . . . ?
C1 P1 C7 C12 -62.0(2) . . . . ?
Cu P1 C7 C12 168.20(16) . . . . ?
C12 C7 C8 C9 -1.9(3) . . . . ?
P1 C7 C8 C9 176.86(18) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C10 C11 C12 C7 -1.1(4) . . . . ?
C8 C7 C12 C11 2.4(3) . . . . ?
P1 C7 C12 C11 -176.25(19) . . . . ?
C7 P1 C13 C14 14.6(2) . . . . ?
C1 P1 C13 C14 124.30(18) . . . . ?
Cu P1 C13 C14 -111.80(18) . . . . ?
C7 P1 C13 C18 -171.22(16) . . . . ?
C1 P1 C13 C18 -61.54(18) . . . . ?
Cu P1 C13 C18 62.35(17) . . . . ?
C18 C13 C14 C15 1.6(3) . . . . ?
P1 C13 C14 C15 175.68(18) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C14 C13 C18 C17 -1.2(3) . . . . ?
P1 C13 C18 C17 -175.71(18) . . . . ?
C25 P2 C19 C24 123.3(2) . . . . ?
C31 P2 C19 C24 14.5(2) . . . . ?
Cu P2 C19 C24 -110.01(19) . . . . ?
C25 P2 C19 C20 -60.79(18) . . . . ?
C31 P2 C19 C20 -169.59(17) . . . . ?
Cu P2 C19 C20 65.87(18) . . . . ?
C24 C19 C20 C21 0.6(3) . . . . ?
P2 C19 C20 C21 -175.46(18) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C20 C19 C24 C23 -1.2(3) . . . . ?
P2 C19 C24 C23 174.59(19) . . . . ?
C22 C23 C24 C19 0.8(4) . . . . ?
C31 P2 C25 C30 -112.26(18) . . . . ?
C19 P2 C25 C30 140.31(17) . . . . ?
Cu P2 C25 C30 15.96(19) . . . . ?
C31 P2 C25 C26 69.84(19) . . . . ?
C19 P2 C25 C26 -37.6(2) . . . . ?
Cu P2 C25 C26 -161.94(15) . . . . ?
C30 C25 C26 C27 -0.6(3) . . . . ?
P2 C25 C26 C27 177.34(17) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C27 C28 C29 1.4(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C26 C25 C30 C29 1.1(3) . . . . ?
P2 C25 C30 C29 -176.82(17) . . . . ?
C25 P2 C31 C32 -2.2(2) . . . . ?
C19 P2 C31 C32 103.93(19) . . . . ?
Cu P2 C31 C32 -132.05(16) . . . . ?
C25 P2 C31 C36 176.72(16) . . . . ?
C19 P2 C31 C36 -77.14(18) . . . . ?
Cu P2 C31 C36 46.89(18) . . . . ?
C36 C31 C32 C33 0.6(3) . . . . ?
P2 C31 C32 C33 179.57(18) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C34 C35 C36 C31 1.2(3) . . . . ?
C32 C31 C36 C35 -1.3(3) . . . . ?
P2 C31 C36 C35 179.66(17) . . . . ?
C38 O C37 S2 -2.2(3) . . . . ?
C38 O C37 S1 177.52(15) . . . . ?
Cu S2 C37 O -175.49(17) . . . . ?
Cu S2 C37 S1 4.81(11) . . . . ?
Cu S1 C37 O 175.40(15) . . . . ?
Cu S1 C37 S2 -4.87(11) . . . . ?
C37 O C38 C39 -104.8(2) . . . . ?
C40 N C39 C43 -0.6(3) . . . . ?
C40 N C39 C38 179.3(2) . . . . ?
O C38 C39 N -161.02(18) . . . . ?
O C38 C39 C43 18.9(3) . . . . ?
C39 N C40 C41 -0.1(4) . . . . ?
N C40 C41 C42 0.2(4) . . . . ?
C40 C41 C42 C43 0.3(4) . . . . ?
C41 C42 C43 C39 -0.9(4) . . . . ?
N C39 C43 C42 1.1(3) . . . . ?
C38 C39 C43 C42 -178.8(2) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2CL2, MeOH 1:1'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1859637'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H36 Cu N O P2 S2'
_chemical_formula_sum            'C43 H36 Cu N O P2 S2'
_chemical_formula_weight         772.33

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.9194(3)
_cell_length_b                   19.8342(4)
_cell_length_c                   17.5451(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.375(3)
_cell_angle_gamma                90
_cell_volume                     3663.88(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12588
_cell_measurement_theta_min      3.6600
_cell_measurement_theta_max      29.4330

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    0.833
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.889
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 25 3 0.2109
0 5 24 0.2488
1 -3 -24 0.2073
4 9 -23 0.2665
-6 -21 15 0.1787
-1 -22 15 0.1277
2 -28 -3 0.0456
-2 28 3 0.0991
3 -19 -18 0.1493
12 -17 -2 0.2233
6 -15 15 0.2367
14 8 0 0.2870
-14 -10 7 0.2535
-1 28 4 0.1064
1 -24 -12 0.1124
-15 -1 7 0.2620
0 5 -24 0.2322
-6 -26 2 0.1245
-3 -17 -17 0.1847
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0009 25.0076 2.9986 0.2541 0.9701 -0.0036
-0.0018 5.0148 24.0041 0.1061 0.3825 0.9420
1.0019 -3.0141 -24.0041 -0.0530 -0.3001 -0.9487
4.0024 8.9893 -23.0048 0.0744 0.1633 -0.9676
-6.0022 -20.9965 15.0044 -0.1761 -0.6746 0.7085
-1.0020 -21.9950 15.0059 0.1591 -0.6431 0.7466
1.9995 -28.0054 -2.9961 0.2911 -0.9682 0.0738
-1.9995 28.0054 2.9961 -0.2911 0.9682 -0.0738
3.0011 -19.0124 -18.0001 0.2140 -0.7746 -0.5879
12.0003 -16.9997 -1.9947 0.8853 -0.4469 0.1057
5.9986 -14.9915 15.0068 0.5754 -0.3086 0.7451
14.0011 8.0060 0.0026 0.8705 0.4616 0.0362
-14.0017 -10.0022 6.9991 -0.8177 -0.4697 0.2612
-0.9995 28.0063 3.9965 -0.2196 0.9901 -0.0269
1.0003 -24.0104 -11.9987 0.1484 -0.9216 -0.3242
-15.0015 -1.0011 6.9975 -0.9403 -0.1716 0.1960
0.0021 4.9868 -24.0055 -0.1692 -0.0366 -1.0073
-6.0013 -26.0049 2.0025 -0.2191 -0.9610 0.2132
-2.9993 -17.0136 -17.0018 -0.1876 -0.7760 -0.5982
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.912
_oxdiff_exptl_absorpt_empirical_full_max 1.120
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            37451
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.361
_diffrn_reflns_theta_max         30.270
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9764
_reflns_number_gt                7995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/1 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+2.6047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9764
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.56326(2) 0.39574(2) 0.27667(2) 0.01514(6) Uani 1 1 d . . . . .
P1 P 0.72133(4) 0.32050(2) 0.32243(3) 0.01314(9) Uani 1 1 d . . . . .
P2 P 0.38403(4) 0.38626(2) 0.31426(3) 0.01428(9) Uani 1 1 d . . . . .
S1 S 0.55522(4) 0.42359(2) 0.13974(3) 0.01933(10) Uani 1 1 d . . . . .
S2 S 0.67969(4) 0.50036(2) 0.28332(3) 0.01844(9) Uani 1 1 d . . . . .
N N 0.9087(3) 0.67928(13) -0.00318(13) 0.0591(7) Uani 1 1 d . . . . .
O O 0.71168(13) 0.52834(6) 0.14703(7) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.67647(16) 0.24058(8) 0.35888(10) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.57507(17) 0.20485(9) 0.31072(11) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.536215 0.220808 0.258894 0.022 Uiso 1 1 calc R U . . .
C3 C 0.53004(18) 0.14639(9) 0.33726(12) 0.0235(4) Uani 1 1 d . . . . .
H3 H 0.462289 0.121907 0.303436 0.028 Uiso 1 1 calc R U . . .
C4 C 0.58473(19) 0.12400(10) 0.41356(13) 0.0275(4) Uani 1 1 d . . . . .
H4 H 0.553950 0.084183 0.432244 0.033 Uiso 1 1 calc R U . . .
C5 C 0.68409(19) 0.15949(10) 0.46266(12) 0.0267(4) Uani 1 1 d . . . . .
H5 H 0.720273 0.144391 0.515202 0.032 Uiso 1 1 calc R U . . .
C6 C 0.73098(18) 0.21716(9) 0.43518(11) 0.0207(4) Uani 1 1 d . . . . .
H6 H 0.800522 0.240695 0.468622 0.025 Uiso 1 1 calc R U . . .
C7 C 0.84415(16) 0.35362(8) 0.40574(10) 0.0158(3) Uani 1 1 d . . . . .
C8 C 0.80737(19) 0.39874(9) 0.45679(11) 0.0218(4) Uani 1 1 d . . . . .
H8 H 0.720493 0.410826 0.447660 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8969(2) 0.42591(10) 0.52065(12) 0.0292(5) Uani 1 1 d . . . . .
H9 H 0.870965 0.456150 0.555369 0.035 Uiso 1 1 calc R U . . .
C10 C 1.0236(2) 0.40926(10) 0.53404(12) 0.0299(5) Uani 1 1 d . . . . .
H10 H 1.084939 0.428620 0.577302 0.036 Uiso 1 1 calc R U . . .
C11 C 1.06107(19) 0.36424(10) 0.48422(12) 0.0271(4) Uani 1 1 d . . . . .
H11 H 1.148161 0.352556 0.493513 0.033 Uiso 1 1 calc R U . . .
C12 C 0.97141(18) 0.33604(9) 0.42054(11) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.997434 0.304621 0.387065 0.026 Uiso 1 1 calc R U . . .
C13 C 0.80660(16) 0.29727(9) 0.25001(10) 0.0162(3) Uani 1 1 d . . . . .
C14 C 0.80083(18) 0.23362(10) 0.21615(11) 0.0238(4) Uani 1 1 d . . . . .
H14 H 0.755193 0.198561 0.233344 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8616(2) 0.22097(11) 0.15717(12) 0.0290(4) Uani 1 1 d . . . . .
H15 H 0.855901 0.177479 0.133802 0.035 Uiso 1 1 calc R U . . .
C16 C 0.92964(18) 0.27073(11) 0.13244(11) 0.0279(4) Uani 1 1 d . . . . .
H16 H 0.971740 0.261571 0.092635 0.033 Uiso 1 1 calc R U . . .
C17 C 0.93656(19) 0.33442(11) 0.16591(12) 0.0274(4) Uani 1 1 d . . . . .
H17 H 0.984522 0.368828 0.149511 0.033 Uiso 1 1 calc R U . . .
C18 C 0.87366(17) 0.34802(10) 0.22325(11) 0.0212(4) Uani 1 1 d . . . . .
H18 H 0.876174 0.392209 0.244504 0.025 Uiso 1 1 calc R U . . .
C19 C 0.26508(16) 0.45227(9) 0.28300(11) 0.0171(3) Uani 1 1 d . . . . .
C20 C 0.29131(19) 0.50512(10) 0.23790(12) 0.0255(4) Uani 1 1 d . . . . .
H20 H 0.370072 0.506221 0.224508 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2034(2) 0.55641(10) 0.21218(14) 0.0331(5) Uani 1 1 d . . . . .
H21 H 0.221778 0.592184 0.180926 0.040 Uiso 1 1 calc R U . . .
C22 C 0.0891(2) 0.55528(10) 0.23219(13) 0.0300(5) Uani 1 1 d . . . . .
H22 H 0.029440 0.590679 0.215255 0.036 Uiso 1 1 calc R U . . .
C23 C 0.06127(18) 0.50274(10) 0.27682(12) 0.0248(4) Uani 1 1 d . . . . .
H23 H -0.017418 0.502000 0.290313 0.030 Uiso 1 1 calc R U . . .
C24 C 0.14846(17) 0.45121(9) 0.30176(11) 0.0216(4) Uani 1 1 d . . . . .
H24 H 0.128797 0.414923 0.331825 0.026 Uiso 1 1 calc R U . . .
C25 C 0.41236(16) 0.38243(9) 0.42173(10) 0.0175(3) Uani 1 1 d . . . . .
C26 C 0.38499(19) 0.43596(10) 0.46589(11) 0.0244(4) Uani 1 1 d . . . . .
H26 H 0.343855 0.474997 0.439732 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4174(2) 0.43269(11) 0.54788(12) 0.0346(5) Uani 1 1 d . . . . .
H27 H 0.397600 0.469380 0.577336 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4778(2) 0.37684(12) 0.58677(12) 0.0351(5) Uani 1 1 d . . . . .
H28 H 0.499547 0.374915 0.642866 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5069(2) 0.32325(12) 0.54378(12) 0.0339(5) Uani 1 1 d . . . . .
H29 H 0.549049 0.284650 0.570431 0.041 Uiso 1 1 calc R U . . .
C30 C 0.47442(19) 0.32609(10) 0.46197(11) 0.0256(4) Uani 1 1 d . . . . .
H30 H 0.494604 0.289270 0.432857 0.031 Uiso 1 1 calc R U . . .
C31 C 0.29796(16) 0.30776(8) 0.28142(10) 0.0152(3) Uani 1 1 d . . . . .
C32 C 0.23068(17) 0.27276(9) 0.32624(11) 0.0211(4) Uani 1 1 d . . . . .
H32 H 0.223126 0.291293 0.374716 0.025 Uiso 1 1 calc R U . . .
C33 C 0.17473(19) 0.21115(10) 0.30062(12) 0.0247(4) Uani 1 1 d . . . . .
H33 H 0.129179 0.187696 0.331591 0.030 Uiso 1 1 calc R U . . .
C34 C 0.18507(19) 0.18378(10) 0.23016(12) 0.0261(4) Uani 1 1 d . . . . .
H34 H 0.148463 0.141056 0.213339 0.031 Uiso 1 1 calc R U . . .
C35 C 0.24880(19) 0.21870(10) 0.18419(12) 0.0263(4) Uani 1 1 d . . . . .
H35 H 0.254530 0.200305 0.135264 0.032 Uiso 1 1 calc R U . . .
C36 C 0.30450(18) 0.28066(9) 0.20938(11) 0.0214(4) Uani 1 1 d . . . . .
H36 H 0.347294 0.304663 0.177242 0.026 Uiso 1 1 calc R U . . .
C37 C 0.65121(16) 0.48631(8) 0.18531(10) 0.0155(3) Uani 1 1 d . . . . .
C38 C 0.7009(2) 0.51603(9) 0.06396(11) 0.0231(4) Uani 1 1 d . . . . .
H38A H 0.610712 0.516822 0.033063 0.028 Uiso 1 1 calc R U . . .
H38B H 0.737571 0.471628 0.056660 0.028 Uiso 1 1 calc R U . . .
C39 C 0.77339(19) 0.57166(10) 0.03811(11) 0.0241(4) Uani 1 1 d . . . . .
C40 C 0.8996(2) 0.56507(14) 0.04010(14) 0.0405(6) Uani 1 1 d . . . . .
H40 H 0.943516 0.523926 0.055920 0.049 Uiso 1 1 calc R U . . .
C41 C 0.9612(3) 0.62044(17) 0.01825(17) 0.0567(8) Uani 1 1 d . . . . .
H41 H 1.047922 0.615125 0.018946 0.068 Uiso 1 1 calc R U . . .
C42 C 0.7870(3) 0.68470(13) -0.00534(13) 0.0483(7) Uani 1 1 d . . . . .
H42 H 0.746078 0.726575 -0.021502 0.058 Uiso 1 1 calc R U . . .
C43 C 0.7160(2) 0.63346(11) 0.01435(12) 0.0338(5) Uani 1 1 d . . . . .
H43 H 0.628834 0.640274 0.011734 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu P2 2.2327(5) . ?
Cu P1 2.2617(5) . ?
Cu S2 2.4203(5) . ?
Cu S1 2.4438(5) . ?
P1 C13 1.8224(18) . ?
P1 C7 1.8241(18) . ?
P1 C1 1.8243(17) . ?
P2 C19 1.8232(18) . ?
P2 C25 1.8297(18) . ?
P2 C31 1.8310(17) . ?
S1 C37 1.6855(18) . ?
S2 C37 1.6875(18) . ?
N C41 1.310(4) . ?
N C42 1.324(4) . ?
O C37 1.348(2) . ?
O C38 1.451(2) . ?
C1 C6 1.393(2) . ?
C1 C2 1.395(2) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.389(2) . ?
C7 C8 1.398(2) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 C18 1.397(2) . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.388(3) . ?
C19 C24 1.397(2) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 C30 1.397(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.393(2) . ?
C31 C32 1.395(2) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C39 1.497(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.375(3) . ?
C39 C43 1.390(3) . ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.377(3) . ?
C42 H42 0.9500 . ?
C43 H43 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
P2 Cu P1 119.065(18) . . ?
P2 Cu S2 123.251(18) . . ?
P1 Cu S2 101.940(17) . . ?
P2 Cu S1 120.235(18) . . ?
P1 Cu S1 108.861(18) . . ?
S2 Cu S1 74.636(16) . . ?
C13 P1 C7 104.29(8) . . ?
C13 P1 C1 105.02(8) . . ?
C7 P1 C1 103.93(8) . . ?
C13 P1 Cu 113.72(6) . . ?
C7 P1 Cu 112.12(6) . . ?
C1 P1 Cu 116.56(6) . . ?
C19 P2 C25 104.60(8) . . ?
C19 P2 C31 104.52(8) . . ?
C25 P2 C31 102.79(8) . . ?
C19 P2 Cu 117.46(6) . . ?
C25 P2 Cu 112.71(6) . . ?
C31 P2 Cu 113.31(6) . . ?
C37 S1 Cu 81.07(6) . . ?
C37 S2 Cu 81.76(6) . . ?
C41 N C42 116.1(2) . . ?
C37 O C38 118.43(13) . . ?
C6 C1 C2 118.75(16) . . ?
C6 C1 P1 122.74(13) . . ?
C2 C1 P1 118.22(13) . . ?
C3 C2 C1 121.09(17) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.45(18) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.23(17) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.14(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.32(17) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 118.95(17) . . ?
C12 C7 P1 123.10(14) . . ?
C8 C7 P1 117.96(14) . . ?
C9 C8 C7 120.39(18) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.32(19) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.81(18) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.19(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.32(18) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C18 118.65(17) . . ?
C14 C13 P1 123.65(14) . . ?
C18 C13 P1 117.54(13) . . ?
C13 C14 C15 120.33(18) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.65(19) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.63(18) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.16(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.54(18) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 118.96(17) . . ?
C20 C19 P2 118.39(14) . . ?
C24 C19 P2 122.64(14) . . ?
C19 C20 C21 120.60(18) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.85(19) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.22(19) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.89(18) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.47(18) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 118.39(17) . . ?
C26 C25 P2 122.62(14) . . ?
C30 C25 P2 118.73(14) . . ?
C27 C26 C25 120.49(19) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.75(19) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.84(19) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C36 C31 C32 118.75(16) . . ?
C36 C31 P2 117.91(13) . . ?
C32 C31 P2 123.29(13) . . ?
C33 C32 C31 120.55(17) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.18(18) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.88(18) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.18(18) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.41(18) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
O C37 S1 123.04(13) . . ?
O C37 S2 115.04(12) . . ?
S1 C37 S2 121.91(10) . . ?
O C38 C39 105.76(14) . . ?
O C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C40 C39 C43 117.4(2) . . ?
C40 C39 C38 122.0(2) . . ?
C43 C39 C38 120.55(19) . . ?
C39 C40 C41 118.1(3) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
N C41 C40 125.1(3) . . ?
N C41 H41 117.5 . . ?
C40 C41 H41 117.5 . . ?
N C42 C43 124.1(3) . . ?
N C42 H42 117.9 . . ?
C43 C42 H42 117.9 . . ?
C42 C43 C39 119.2(2) . . ?
C42 C43 H43 120.4 . . ?
C39 C43 H43 120.4 . . ?

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
C13 P1 C1 C6 110.05(15) . . . . ?
C7 P1 C1 C6 0.80(17) . . . . ?
Cu P1 C1 C6 -123.10(14) . . . . ?
C13 P1 C1 C2 -76.20(15) . . . . ?
C7 P1 C1 C2 174.55(14) . . . . ?
Cu P1 C1 C2 50.65(15) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
P1 C1 C2 C3 -175.10(14) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
P1 C1 C6 C5 173.24(15) . . . . ?
C13 P1 C7 C12 -24.51(17) . . . . ?
C1 P1 C7 C12 85.28(16) . . . . ?
Cu P1 C7 C12 -147.98(13) . . . . ?
C13 P1 C7 C8 155.58(14) . . . . ?
C1 P1 C7 C8 -94.62(14) . . . . ?
Cu P1 C7 C8 32.11(15) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
P1 C7 C8 C9 -179.44(15) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
P1 C7 C12 C11 178.60(14) . . . . ?
C10 C11 C12 C7 1.0(3) . . . . ?
C7 P1 C13 C14 125.94(16) . . . . ?
C1 P1 C13 C14 16.94(18) . . . . ?
Cu P1 C13 C14 -111.63(15) . . . . ?
C7 P1 C13 C18 -58.91(15) . . . . ?
C1 P1 C13 C18 -167.90(14) . . . . ?
Cu P1 C13 C18 63.52(15) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
P1 C13 C14 C15 175.52(15) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C13 2.3(3) . . . . ?
C14 C13 C18 C17 -2.1(3) . . . . ?
P1 C13 C18 C17 -177.50(14) . . . . ?
C25 P2 C19 C20 125.54(15) . . . . ?
C31 P2 C19 C20 -126.78(15) . . . . ?
Cu P2 C19 C20 -0.25(17) . . . . ?
C25 P2 C19 C24 -55.31(17) . . . . ?
C31 P2 C19 C24 52.37(17) . . . . ?
Cu P2 C19 C24 178.89(13) . . . . ?
C24 C19 C20 C21 0.4(3) . . . . ?
P2 C19 C20 C21 179.57(16) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C19 0.8(3) . . . . ?
C20 C19 C24 C23 -1.1(3) . . . . ?
P2 C19 C24 C23 179.79(14) . . . . ?
C19 P2 C25 C26 -21.78(18) . . . . ?
C31 P2 C25 C26 -130.73(16) . . . . ?
Cu P2 C25 C26 106.94(15) . . . . ?
C19 P2 C25 C30 164.17(15) . . . . ?
C31 P2 C25 C30 55.22(16) . . . . ?
Cu P2 C25 C30 -67.11(15) . . . . ?
C30 C25 C26 C27 -0.8(3) . . . . ?
P2 C25 C26 C27 -174.90(15) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C25 0.0(3) . . . . ?
C26 C25 C30 C29 0.6(3) . . . . ?
P2 C25 C30 C29 174.90(16) . . . . ?
C19 P2 C31 C36 96.08(15) . . . . ?
C25 P2 C31 C36 -154.90(14) . . . . ?
Cu P2 C31 C36 -32.98(15) . . . . ?
C19 P2 C31 C32 -86.43(16) . . . . ?
C25 P2 C31 C32 22.59(17) . . . . ?
Cu P2 C31 C32 144.51(13) . . . . ?
C36 C31 C32 C33 2.0(3) . . . . ?
P2 C31 C32 C33 -175.51(15) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 -1.5(3) . . . . ?
C33 C34 C35 C36 1.2(3) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C32 C31 C36 C35 -2.3(3) . . . . ?
P2 C31 C36 C35 175.30(15) . . . . ?
C38 O C37 S1 -4.5(2) . . . . ?
C38 O C37 S2 174.82(13) . . . . ?
Cu S1 C37 O 171.72(15) . . . . ?
Cu S1 C37 S2 -7.60(10) . . . . ?
Cu S2 C37 O -171.71(13) . . . . ?
Cu S2 C37 S1 7.66(10) . . . . ?
C37 O C38 C39 178.09(16) . . . . ?
O C38 C39 C40 92.3(2) . . . . ?
O C38 C39 C43 -84.8(2) . . . . ?
C43 C39 C40 C41 0.0(3) . . . . ?
C38 C39 C40 C41 -177.2(2) . . . . ?
C42 N C41 C40 -1.5(4) . . . . ?
C39 C40 C41 N 1.1(4) . . . . ?
C41 N C42 C43 1.0(4) . . . . ?
N C42 C43 C39 -0.1(4) . . . . ?
C40 C39 C43 C42 -0.4(3) . . . . ?
C38 C39 C43 C42 176.81(19) . . . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, MeOH 1:1'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1859636'
_audit_update_record             
;
2018-08-01 deposited with the CCDC.
2018-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H36 Cu N O P2 S2, C H2 Cl2'
_chemical_formula_sum            'C44 H38 Cl2 Cu N O P2 S2'
_chemical_formula_weight         857.25

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.5154(5)
_cell_length_b                   9.4839(3)
_cell_length_c                   26.1328(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.463(3)
_cell_angle_gamma                90
_cell_volume                     4048.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13089
_cell_measurement_theta_min      3.8250
_cell_measurement_theta_max      30.0770

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.889
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_T_min  0.95916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.906
_oxdiff_exptl_absorpt_empirical_full_max 1.126
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            40493
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.292
_diffrn_reflns_theta_max         30.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10994
_reflns_number_gt                8978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/1 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+2.6815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10994
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.25189(2) 0.71733(2) 0.39185(2) 0.01707(6) Uani 1 1 d . . . . .
S1 S 0.37822(3) 0.64546(5) 0.44350(2) 0.02090(10) Uani 1 1 d . . . . .
S2 S 0.32467(3) 0.93477(5) 0.41483(2) 0.02064(10) Uani 1 1 d . . . . .
P1 P 0.15229(3) 0.65295(5) 0.43680(2) 0.01596(9) Uani 1 1 d . . . . .
P2 P 0.25596(3) 0.68931(5) 0.30701(2) 0.01611(9) Uani 1 1 d . . . . .
O O 0.46282(8) 0.87993(14) 0.46984(5) 0.0255(3) Uani 1 1 d . . . . .
N N 0.69370(11) 0.79790(19) 0.41446(8) 0.0362(4) Uani 1 1 d . . . . .
C1 C 0.05028(10) 0.72422(18) 0.41558(7) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.02642(12) 0.7485(2) 0.36309(8) 0.0271(4) Uani 1 1 d . . . . .
H2 H 0.063615 0.729062 0.339508 0.032 Uiso 1 1 calc R U . . .
C3 C -0.05079(13) 0.8005(2) 0.34459(8) 0.0324(5) Uani 1 1 d . . . . .
H3 H -0.066368 0.815624 0.308544 0.039 Uiso 1 1 calc R U . . .
C4 C -0.10500(13) 0.8304(2) 0.37857(9) 0.0339(5) Uani 1 1 d . . . . .
H4 H -0.157757 0.866984 0.366072 0.041 Uiso 1 1 calc R U . . .
C5 C -0.08223(13) 0.8068(3) 0.43070(9) 0.0427(6) Uani 1 1 d . . . . .
H5 H -0.119596 0.826693 0.454127 0.051 Uiso 1 1 calc R U . . .
C6 C -0.00518(13) 0.7544(3) 0.44921(8) 0.0353(5) Uani 1 1 d . . . . .
H6 H 0.009880 0.738845 0.485271 0.042 Uiso 1 1 calc R U . . .
C7 C 0.13737(10) 0.46179(18) 0.43617(7) 0.0177(3) Uani 1 1 d . . . . .
C8 C 0.06152(11) 0.39743(19) 0.42328(7) 0.0220(4) Uani 1 1 d . . . . .
H8 H 0.013724 0.453708 0.415423 0.026 Uiso 1 1 calc R U . . .
C9 C 0.05508(13) 0.2510(2) 0.42181(8) 0.0282(4) Uani 1 1 d . . . . .
H9 H 0.002922 0.207927 0.413252 0.034 Uiso 1 1 calc R U . . .
C10 C 0.12434(14) 0.1683(2) 0.43275(8) 0.0315(5) Uani 1 1 d . . . . .
H10 H 0.119992 0.068511 0.431149 0.038 Uiso 1 1 calc R U . . .
C11 C 0.20020(13) 0.2316(2) 0.44607(8) 0.0311(5) Uani 1 1 d . . . . .
H11 H 0.247826 0.174844 0.453932 0.037 Uiso 1 1 calc R U . . .
C12 C 0.20679(12) 0.3769(2) 0.44796(8) 0.0254(4) Uani 1 1 d . . . . .
H12 H 0.258947 0.419416 0.457348 0.030 Uiso 1 1 calc R U . . .
C13 C 0.17056(10) 0.69385(18) 0.50587(7) 0.0181(3) Uani 1 1 d . . . . .
C14 C 0.14913(11) 0.6031(2) 0.54370(7) 0.0223(4) Uani 1 1 d . . . . .
H14 H 0.125575 0.513874 0.534029 0.027 Uiso 1 1 calc R U . . .
C15 C 0.16209(12) 0.6427(2) 0.59553(8) 0.0262(4) Uani 1 1 d . . . . .
H15 H 0.147363 0.580461 0.621111 0.031 Uiso 1 1 calc R U . . .
C16 C 0.19629(12) 0.7723(2) 0.60989(8) 0.0281(4) Uani 1 1 d . . . . .
H16 H 0.204603 0.799359 0.645268 0.034 Uiso 1 1 calc R U . . .
C17 C 0.21849(12) 0.8627(2) 0.57272(8) 0.0286(4) Uani 1 1 d . . . . .
H17 H 0.242151 0.951718 0.582618 0.034 Uiso 1 1 calc R U . . .
C18 C 0.20616(11) 0.8233(2) 0.52098(8) 0.0239(4) Uani 1 1 d . . . . .
H18 H 0.222134 0.885130 0.495676 0.029 Uiso 1 1 calc R U . . .
C19 C 0.34321(11) 0.77308(18) 0.28366(7) 0.0195(4) Uani 1 1 d . . . . .
C20 C 0.41963(12) 0.7542(2) 0.31351(8) 0.0280(4) Uani 1 1 d . . . . .
H20 H 0.424488 0.698199 0.343935 0.034 Uiso 1 1 calc R U . . .
C21 C 0.48884(13) 0.8172(3) 0.29891(9) 0.0361(5) Uani 1 1 d . . . . .
H21 H 0.540847 0.802840 0.319149 0.043 Uiso 1 1 calc R U . . .
C22 C 0.48229(13) 0.9004(2) 0.25518(9) 0.0351(5) Uani 1 1 d . . . . .
H22 H 0.529490 0.944950 0.245793 0.042 Uiso 1 1 calc R U . . .
C23 C 0.40706(13) 0.9188(2) 0.22509(9) 0.0318(5) Uani 1 1 d . . . . .
H23 H 0.402661 0.974702 0.194642 0.038 Uiso 1 1 calc R U . . .
C24 C 0.33753(12) 0.8556(2) 0.23932(8) 0.0254(4) Uani 1 1 d . . . . .
H24 H 0.285862 0.868917 0.218543 0.031 Uiso 1 1 calc R U . . .
C25 C 0.16684(11) 0.76363(19) 0.26640(7) 0.0195(4) Uani 1 1 d . . . . .
C26 C 0.15097(13) 0.9067(2) 0.27214(9) 0.0294(4) Uani 1 1 d . . . . .
H26 H 0.187876 0.962132 0.295198 0.035 Uiso 1 1 calc R U . . .
C27 C 0.08222(14) 0.9690(2) 0.24472(10) 0.0394(5) Uani 1 1 d . . . . .
H27 H 0.072768 1.067083 0.248350 0.047 Uiso 1 1 calc R U . . .
C28 C 0.02722(13) 0.8883(3) 0.21199(9) 0.0393(6) Uani 1 1 d . . . . .
H28 H -0.020346 0.930538 0.193331 0.047 Uiso 1 1 calc R U . . .
C29 C 0.04168(13) 0.7469(3) 0.20657(9) 0.0363(5) Uani 1 1 d . . . . .
H29 H 0.003643 0.691466 0.184292 0.044 Uiso 1 1 calc R U . . .
C30 C 0.11122(11) 0.6841(2) 0.23328(8) 0.0253(4) Uani 1 1 d . . . . .
H30 H 0.120815 0.586427 0.228892 0.030 Uiso 1 1 calc R U . . .
C31 C 0.25898(11) 0.50914(18) 0.28353(7) 0.0193(4) Uani 1 1 d . . . . .
C32 C 0.29027(11) 0.4736(2) 0.23866(8) 0.0246(4) Uani 1 1 d . . . . .
H32 H 0.311818 0.544957 0.218982 0.030 Uiso 1 1 calc R U . . .
C33 C 0.29005(13) 0.3341(2) 0.22257(9) 0.0335(5) Uani 1 1 d . . . . .
H33 H 0.311483 0.309881 0.191931 0.040 Uiso 1 1 calc R U . . .
C34 C 0.25864(15) 0.2307(2) 0.25117(11) 0.0437(6) Uani 1 1 d . . . . .
H34 H 0.258670 0.135223 0.240155 0.052 Uiso 1 1 calc R U . . .
C35 C 0.22720(17) 0.2649(2) 0.29563(11) 0.0461(6) Uani 1 1 d . . . . .
H35 H 0.205274 0.193216 0.314982 0.055 Uiso 1 1 calc R U . . .
C36 C 0.22764(14) 0.4045(2) 0.31210(9) 0.0319(5) Uani 1 1 d . . . . .
H36 H 0.206493 0.428043 0.342898 0.038 Uiso 1 1 calc R U . . .
C37 C 0.39499(10) 0.82099(18) 0.44509(7) 0.0183(3) Uani 1 1 d . . . . .
C38 C 0.52676(11) 0.7917(2) 0.49798(8) 0.0258(4) Uani 1 1 d . . . . .
H38A H 0.501285 0.709839 0.512910 0.031 Uiso 1 1 calc R U . . .
H38B H 0.557088 0.846550 0.526869 0.031 Uiso 1 1 calc R U . . .
C39 C 0.58558(11) 0.7400(2) 0.46342(7) 0.0228(4) Uani 1 1 d . . . . .
C40 C 0.63813(13) 0.8340(2) 0.44415(9) 0.0297(4) Uani 1 1 d . . . . .
H40 H 0.634109 0.930789 0.452776 0.036 Uiso 1 1 calc R U . . .
C41 C 0.69959(13) 0.6608(2) 0.40375(9) 0.0333(5) Uani 1 1 d . . . . .
H41 H 0.739968 0.632247 0.383483 0.040 Uiso 1 1 calc R U . . .
C42 C 0.65013(13) 0.5582(2) 0.42056(9) 0.0320(5) Uani 1 1 d . . . . .
H42 H 0.656052 0.461915 0.411765 0.038 Uiso 1 1 calc R U . . .
C43 C 0.59175(12) 0.5993(2) 0.45054(8) 0.0278(4) Uani 1 1 d . . . . .
H43 H 0.556234 0.531522 0.462156 0.033 Uiso 1 1 calc R U . . .
C51 C 0.53262(15) 0.8156(2) 0.64934(10) 0.0416(6) Uani 1 1 d . . . . .
H51A H 0.541316 0.819471 0.687610 0.050 Uiso 1 1 calc R U . . .
H51B H 0.566322 0.890393 0.636530 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.42873(4) 0.84625(8) 0.62603(3) 0.05953(19) Uani 1 1 d . . . . .
Cl2 Cl 0.56393(4) 0.64991(7) 0.62900(3) 0.04956(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu P1 2.2422(5) . ?
Cu P2 2.2439(5) . ?
Cu S1 2.4104(5) . ?
Cu S2 2.4178(5) . ?
S1 C37 1.6871(18) . ?
S2 C37 1.6935(18) . ?
P1 C1 1.8241(18) . ?
P1 C13 1.8272(18) . ?
P1 C7 1.8293(18) . ?
P2 C31 1.8187(18) . ?
P2 C25 1.8246(18) . ?
P2 C19 1.8273(18) . ?
O C37 1.331(2) . ?
O C38 1.459(2) . ?
N C40 1.331(3) . ?
N C41 1.337(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.390(2) . ?
C7 C12 1.398(2) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.393(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.390(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.388(3) . ?
C25 C26 1.394(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.387(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C39 1.503(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C43 1.383(3) . ?
C39 C40 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C51 Cl1 1.758(3) . ?
C51 Cl2 1.760(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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 128.055(19) . . ?
P1 Cu S1 105.722(18) . . ?
P2 Cu S1 111.743(18) . . ?
P1 Cu S2 118.580(18) . . ?
P2 Cu S2 105.089(18) . . ?
S1 Cu S2 75.190(16) . . ?
C37 S1 Cu 81.96(6) . . ?
C37 S2 Cu 81.62(6) . . ?
C1 P1 C13 103.45(8) . . ?
C1 P1 C7 104.32(8) . . ?
C13 P1 C7 102.81(8) . . ?
C1 P1 Cu 117.11(6) . . ?
C13 P1 Cu 115.62(6) . . ?
C7 P1 Cu 111.92(6) . . ?
C31 P2 C25 103.10(8) . . ?
C31 P2 C19 103.52(8) . . ?
C25 P2 C19 104.25(8) . . ?
C31 P2 Cu 116.80(6) . . ?
C25 P2 Cu 112.95(6) . . ?
C19 P2 Cu 114.72(6) . . ?
C37 O C38 119.94(14) . . ?
C40 N C41 116.74(18) . . ?
C6 C1 C2 118.22(17) . . ?
C6 C1 P1 123.32(15) . . ?
C2 C1 P1 118.46(13) . . ?
C3 C2 C1 121.06(18) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.94(19) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.65(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C8 C7 C12 118.77(16) . . ?
C8 C7 P1 123.57(14) . . ?
C12 C7 P1 117.63(13) . . ?
C7 C8 C9 120.48(18) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.17(19) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.77(18) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.22(19) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.57(18) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 118.89(17) . . ?
C18 C13 P1 117.95(14) . . ?
C14 C13 P1 123.15(14) . . ?
C15 C14 C13 120.30(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.18(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.03(18) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.00(19) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.58(18) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 118.89(17) . . ?
C24 C19 P2 124.29(14) . . ?
C20 C19 P2 116.81(14) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.89(18) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.49(19) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 118.55(18) . . ?
C30 C25 P2 123.77(14) . . ?
C26 C25 P2 117.49(15) . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C36 C31 C32 119.66(17) . . ?
C36 C31 P2 117.38(14) . . ?
C32 C31 P2 122.96(14) . . ?
C33 C32 C31 120.10(19) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.5(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.0(2) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O C37 S1 123.34(13) . . ?
O C37 S2 115.43(13) . . ?
S1 C37 S2 121.23(10) . . ?
O C38 C39 111.61(16) . . ?
O C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
O C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C43 C39 C40 117.27(19) . . ?
C43 C39 C38 122.59(17) . . ?
C40 C39 C38 120.12(18) . . ?
N C40 C39 124.57(19) . . ?
N C40 H40 117.7 . . ?
C39 C40 H40 117.7 . . ?
N C41 C42 123.6(2) . . ?
N C41 H41 118.2 . . ?
C42 C41 H41 118.2 . . ?
C41 C42 C43 118.3(2) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C39 C43 C42 119.47(19) . . ?
C39 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
Cl1 C51 Cl2 110.98(14) . . ?
Cl1 C51 H51A 109.4 . . ?
Cl2 C51 H51A 109.4 . . ?
Cl1 C51 H51B 109.4 . . ?
Cl2 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?

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
C13 P1 C1 C6 -19.13(19) . . . . ?
C7 P1 C1 C6 88.11(18) . . . . ?
Cu P1 C1 C6 -147.58(16) . . . . ?
C13 P1 C1 C2 161.49(15) . . . . ?
C7 P1 C1 C2 -91.28(16) . . . . ?
Cu P1 C1 C2 33.03(17) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
P1 C1 C2 C3 179.03(16) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
P1 C1 C6 C5 -179.22(19) . . . . ?
C1 P1 C7 C8 -1.85(18) . . . . ?
C13 P1 C7 C8 105.86(16) . . . . ?
Cu P1 C7 C8 -129.42(14) . . . . ?
C1 P1 C7 C12 176.30(15) . . . . ?
C13 P1 C7 C12 -75.99(16) . . . . ?
Cu P1 C7 C12 48.73(16) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
P1 C7 C8 C9 177.67(15) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C7 -0.4(3) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
P1 C7 C12 C11 -177.30(16) . . . . ?
C1 P1 C13 C18 -88.87(15) . . . . ?
C7 P1 C13 C18 162.76(14) . . . . ?
Cu P1 C13 C18 40.51(15) . . . . ?
C1 P1 C13 C14 89.83(16) . . . . ?
C7 P1 C13 C14 -18.55(17) . . . . ?
Cu P1 C13 C14 -140.80(13) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
P1 C13 C14 C15 -177.71(14) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
P1 C13 C18 C17 177.37(15) . . . . ?
C31 P2 C19 C24 98.42(17) . . . . ?
C25 P2 C19 C24 -9.12(18) . . . . ?
Cu P2 C19 C24 -133.17(15) . . . . ?
C31 P2 C19 C20 -83.08(16) . . . . ?
C25 P2 C19 C20 169.37(15) . . . . ?
Cu P2 C19 C20 45.33(16) . . . . ?
C24 C19 C20 C21 0.0(3) . . . . ?
P2 C19 C20 C21 -178.62(16) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C20 C19 C24 C23 -0.3(3) . . . . ?
P2 C19 C24 C23 178.19(15) . . . . ?
C22 C23 C24 C19 -0.3(3) . . . . ?
C31 P2 C25 C30 9.73(18) . . . . ?
C19 P2 C25 C30 117.59(16) . . . . ?
Cu P2 C25 C30 -117.23(15) . . . . ?
C31 P2 C25 C26 -175.22(15) . . . . ?
C19 P2 C25 C26 -67.36(16) . . . . ?
Cu P2 C25 C26 57.82(16) . . . . ?
C30 C25 C26 C27 -1.3(3) . . . . ?
P2 C25 C26 C27 -176.59(17) . . . . ?
C25 C26 C27 C28 1.5(3) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C28 C29 C30 C25 0.7(3) . . . . ?
C26 C25 C30 C29 0.2(3) . . . . ?
P2 C25 C30 C29 175.17(15) . . . . ?
C25 P2 C31 C36 -100.15(17) . . . . ?
C19 P2 C31 C36 151.44(16) . . . . ?
Cu P2 C31 C36 24.33(18) . . . . ?
C25 P2 C31 C32 79.27(17) . . . . ?
C19 P2 C31 C32 -29.14(18) . . . . ?
Cu P2 C31 C32 -156.25(14) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
P2 C31 C32 C33 -179.37(15) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
P2 C31 C36 C35 179.06(19) . . . . ?
C34 C35 C36 C31 0.6(4) . . . . ?
C38 O C37 S1 -0.8(2) . . . . ?
C38 O C37 S2 178.90(13) . . . . ?
Cu S1 C37 O -179.75(16) . . . . ?
Cu S1 C37 S2 0.55(10) . . . . ?
Cu S2 C37 O 179.73(14) . . . . ?
Cu S2 C37 S1 -0.55(10) . . . . ?
C37 O C38 C39 87.1(2) . . . . ?
O C38 C39 C43 -113.0(2) . . . . ?
O C38 C39 C40 68.8(2) . . . . ?
C41 N C40 C39 -1.5(3) . . . . ?
C43 C39 C40 N -0.2(3) . . . . ?
C38 C39 C40 N 178.16(19) . . . . ?
C40 N C41 C42 1.9(3) . . . . ?
N C41 C42 C43 -0.6(3) . . . . ?
C40 C39 C43 C42 1.5(3) . . . . ?
C38 C39 C43 C42 -176.83(18) . . . . ?
C41 C42 C43 C39 -1.1(3) . . . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, MeOH 1:1'
