# 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 2019

####################################################################### 
# 
# 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_is410qau
_database_code_depnum_ccdc_archive 'CCDC 1889116'
loop_
_audit_author_name
_audit_author_address
'ISHTIAQ KHAN'
;phd scholar
Pakistan
;
_audit_update_record             
;
2019-01-07 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_audit_creation_date             2019-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
Bromo-(N-carbamothioylacetamide)-bis(triphenylphosphine)-copper(i)
;
_chemical_formula_moiety         'C39 H36 Br Cu N2 O P2 S'
_chemical_formula_sum            'C39 H36 Br Cu N2 O P2 S'
_chemical_formula_weight         786.15
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.782(5)
_cell_length_b                   13.220(3)
_cell_length_c                   19.395(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.260(14)
_cell_angle_gamma                90
_cell_volume                     3759.6(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4788
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.831
_cell_measurement_theta_min      2.619
_shelx_estimated_absorpt_T_max   0.630
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_special_details           
;

;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25501
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.831
_diffrn_reflns_theta_min         2.619
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4788
_reflns_number_total             8784
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br1 Br 0.67129(3) 0.48140(2) 0.36119(2) 0.05376(12) Uani 1 1 d . . . . .
Cu1 Cu 0.62258(3) 0.29776(3) 0.35216(2) 0.04289(12) Uani 1 1 d . . . . .
S1 S 0.68670(6) 0.22326(6) 0.25517(5) 0.0547(2) Uani 1 1 d . . . . .
P1 P 0.47261(6) 0.30287(6) 0.30687(4) 0.0412(2) Uani 1 1 d . . . . .
P2 P 0.68562(6) 0.21419(6) 0.45109(4) 0.0406(2) Uani 1 1 d . . . . .
O1 O 0.9848(2) 0.3123(2) 0.30845(18) 0.1002(11) Uani 1 1 d . . . . .
N1 N 0.8596(2) 0.1824(2) 0.25144(18) 0.0857(12) Uani 1 1 d . . . . .
H1A H 0.9168 0.1968 0.2591 0.103 Uiso 1 1 calc R . . . .
H1B H 0.8422 0.1264 0.2314 0.103 Uiso 1 1 calc R . . . .
N2 N 0.83141(19) 0.33378(19) 0.30181(14) 0.0533(8) Uani 1 1 d . . . . .
H2 H 0.7906 0.3747 0.3132 0.064 Uiso 1 1 calc R . . . .
C1 C 0.4450(2) 0.3942(2) 0.23521(17) 0.0484(9) Uani 1 1 d . . . . .
C2 C 0.5128(3) 0.4285(3) 0.1985(2) 0.0739(12) Uani 1 1 d . . . . .
H2A H 0.5715 0.4026 0.2086 0.089 Uiso 1 1 calc R . . . .
C3 C 0.4950(4) 0.5012(4) 0.1466(2) 0.0994(16) Uani 1 1 d . . . . .
H3 H 0.5414 0.5230 0.1220 0.119 Uiso 1 1 calc R . . . .
C4 C 0.4089(4) 0.5406(3) 0.1317(2) 0.0966(15) Uani 1 1 d . . . . .
H4 H 0.3973 0.5901 0.0977 0.116 Uiso 1 1 calc R . . . .
C5 C 0.3407(3) 0.5074(3) 0.1667(2) 0.0878(14) Uani 1 1 d . . . . .
H5 H 0.2818 0.5323 0.1558 0.105 Uiso 1 1 calc R . . . .
C6 C 0.3601(3) 0.4357(3) 0.2189(2) 0.0693(11) Uani 1 1 d . . . . .
H6 H 0.3135 0.4151 0.2437 0.083 Uiso 1 1 calc R . . . .
C7 C 0.4331(2) 0.1798(2) 0.27254(17) 0.0437(8) Uani 1 1 d . . . . .
C8 C 0.3795(2) 0.1644(3) 0.20978(19) 0.0608(10) Uani 1 1 d . . . . .
H8 H 0.3647 0.2189 0.1801 0.073 Uiso 1 1 calc R . . . .
C9 C 0.3474(3) 0.0683(3) 0.1905(2) 0.0778(12) Uani 1 1 d . . . . .
H9 H 0.3100 0.0589 0.1487 0.093 Uiso 1 1 calc R . . . .
C10 C 0.3711(3) -0.0130(3) 0.2333(3) 0.0710(12) Uani 1 1 d . . . . .
H10 H 0.3496 -0.0772 0.2203 0.085 Uiso 1 1 calc R . . . .
C11 C 0.4272(3) 0.0001(3) 0.2959(2) 0.0699(12) Uani 1 1 d . . . . .
H11 H 0.4437 -0.0549 0.3246 0.084 Uiso 1 1 calc R . . . .
C12 C 0.4579(2) 0.0958(2) 0.31476(18) 0.0569(9) Uani 1 1 d . . . . .
H12 H 0.4958 0.1048 0.3563 0.068 Uiso 1 1 calc R . . . .
C13 C 0.3861(2) 0.3349(2) 0.36362(16) 0.0432(8) Uani 1 1 d . . . . .
C14 C 0.4012(2) 0.4205(2) 0.40554(18) 0.0549(9) Uani 1 1 d . . . . .
H14 H 0.4531 0.4595 0.4032 0.066 Uiso 1 1 calc R . . . .
C15 C 0.3407(3) 0.4479(3) 0.4501(2) 0.0682(11) Uani 1 1 d . . . . .
H15 H 0.3520 0.5051 0.4777 0.082 Uiso 1 1 calc R . . . .
C16 C 0.2643(3) 0.3921(3) 0.4542(2) 0.0743(12) Uani 1 1 d . . . . .
H16 H 0.2243 0.4100 0.4855 0.089 Uiso 1 1 calc R . . . .
C17 C 0.2463(3) 0.3093(3) 0.4121(2) 0.0757(12) Uani 1 1 d . . . . .
H17 H 0.1928 0.2728 0.4134 0.091 Uiso 1 1 calc R . . . .
C18 C 0.3078(2) 0.2801(3) 0.36767(19) 0.0588(10) Uani 1 1 d . . . . .
H18 H 0.2960 0.2228 0.3402 0.071 Uiso 1 1 calc R . . . .
C19 C 0.6795(2) 0.0762(2) 0.44558(17) 0.0497(9) Uani 1 1 d . . . . .
C20 C 0.7179(3) 0.0280(3) 0.3920(2) 0.0732(12) Uani 1 1 d . . . . .
H20 H 0.7458 0.0663 0.3604 0.088 Uiso 1 1 calc R . . . .
C21 C 0.7145(4) -0.0765(3) 0.3856(2) 0.0961(16) Uani 1 1 d . . . . .
H21 H 0.7394 -0.1079 0.3494 0.115 Uiso 1 1 calc R . . . .
C22 C 0.6749(4) -0.1330(3) 0.4319(3) 0.1129(19) Uani 1 1 d . . . . .
H22 H 0.6746 -0.2032 0.4282 0.135 Uiso 1 1 calc R . . . .
C23 C 0.6351(4) -0.0872(3) 0.4846(3) 0.1152(19) Uani 1 1 d . . . . .
H23 H 0.6061 -0.1263 0.5151 0.138 Uiso 1 1 calc R . . . .
C24 C 0.6384(3) 0.0173(3) 0.4918(2) 0.0776(13) Uani 1 1 d . . . . .
H24 H 0.6129 0.0479 0.5280 0.093 Uiso 1 1 calc R . . . .
C25 C 0.6374(2) 0.2455(2) 0.53116(16) 0.0421(8) Uani 1 1 d . . . . .
C26 C 0.5536(2) 0.2908(2) 0.52637(19) 0.0567(9) Uani 1 1 d . . . . .
H26 H 0.5211 0.3014 0.4827 0.068 Uiso 1 1 calc R . . . .
C27 C 0.5161(3) 0.3213(3) 0.5848(2) 0.0722(11) Uani 1 1 d . . . . .
H27 H 0.4588 0.3514 0.5802 0.087 Uiso 1 1 calc R . . . .
C28 C 0.5636(3) 0.3070(3) 0.6498(2) 0.0735(12) Uani 1 1 d . . . . .
H28 H 0.5392 0.3289 0.6891 0.088 Uiso 1 1 calc R . . . .
C29 C 0.6469(3) 0.2605(3) 0.6564(2) 0.0742(12) Uani 1 1 d . . . . .
H29 H 0.6788 0.2498 0.7002 0.089 Uiso 1 1 calc R . . . .
C30 C 0.6837(3) 0.2294(3) 0.59752(18) 0.0601(10) Uani 1 1 d . . . . .
H30 H 0.7401 0.1972 0.6024 0.072 Uiso 1 1 calc R . . . .
C31 C 0.8073(2) 0.2378(2) 0.47852(16) 0.0449(8) Uani 1 1 d . . . . .
C32 C 0.8334(3) 0.3377(3) 0.4908(2) 0.0680(11) Uani 1 1 d . . . . .
H32 H 0.7900 0.3888 0.4835 0.082 Uiso 1 1 calc R . . . .
C33 C 0.9224(3) 0.3621(4) 0.5137(3) 0.0955(15) Uani 1 1 d . . . . .
H33 H 0.9379 0.4297 0.5215 0.115 Uiso 1 1 calc R . . . .
C34 C 0.9883(3) 0.2909(5) 0.5252(3) 0.1034(17) Uani 1 1 d . . . . .
H34 H 1.0485 0.3086 0.5402 0.124 Uiso 1 1 calc R . . . .
C35 C 0.9636(3) 0.1916(5) 0.5140(3) 0.1117(18) Uani 1 1 d . . . . .
H35 H 1.0078 0.1416 0.5224 0.134 Uiso 1 1 calc R . . . .
C36 C 0.8736(3) 0.1634(3) 0.4904(2) 0.0851(13) Uani 1 1 d . . . . .
H36 H 0.8585 0.0957 0.4828 0.102 Uiso 1 1 calc R . . . .
C37 C 0.7995(2) 0.2455(2) 0.27008(17) 0.0499(9) Uani 1 1 d . . . . .
C38 C 0.9214(3) 0.3652(3) 0.3178(2) 0.0710(12) Uani 1 1 d . . . . .
C39 C 0.9300(3) 0.4716(3) 0.3450(2) 0.0902(15) Uani 1 1 d . . . . .
H39A H 0.8815 0.4853 0.3723 0.135 Uiso 1 1 calc GR . . . .
H39B H 0.9265 0.5181 0.3067 0.135 Uiso 1 1 calc GR . . . .
H39C H 0.9876 0.4795 0.3735 0.135 Uiso 1 1 calc GR . . . .


_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
Br1 Cu1 2.5320(8) . ?
Cu1 S1 2.4203(10) . ?
Cu1 P1 2.2800(12) . ?
Cu1 P2 2.3062(10) . ?
S1 C37 1.682(4) . ?
P1 C1 1.847(3) . ?
P1 C7 1.826(3) . ?
P1 C13 1.838(3) . ?
P2 C19 1.829(3) . ?
P2 C25 1.836(3) . ?
P2 C31 1.837(3) . ?
O1 C38 1.201(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C37 1.303(4) . ?
N2 H2 0.8600 . ?
N2 C37 1.374(4) . ?
N2 C38 1.391(5) . ?
C1 C2 1.377(4) . ?
C1 C6 1.370(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.394(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.357(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(4) . ?
C7 C12 1.400(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(4) . ?
C13 C18 1.376(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(5) . ?
C19 C24 1.385(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(4) . ?
C25 C30 1.395(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.367(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(4) . ?
C31 C36 1.386(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.354(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.402(6) . ?
C36 H36 0.9300 . ?
C38 C39 1.502(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 Br1 107.94(3) . . ?
P1 Cu1 Br1 104.62(3) . . ?
P1 Cu1 S1 99.78(4) . . ?
P1 Cu1 P2 127.28(3) . . ?
P2 Cu1 Br1 108.68(3) . . ?
P2 Cu1 S1 107.16(4) . . ?
C37 S1 Cu1 105.80(12) . . ?
C1 P1 Cu1 114.90(12) . . ?
C7 P1 Cu1 111.39(11) . . ?
C7 P1 C1 106.14(15) . . ?
C7 P1 C13 102.05(14) . . ?
C13 P1 Cu1 119.47(11) . . ?
C13 P1 C1 101.28(15) . . ?
C19 P2 Cu1 114.67(11) . . ?
C19 P2 C25 104.64(14) . . ?
C19 P2 C31 103.06(15) . . ?
C25 P2 Cu1 115.89(11) . . ?
C25 P2 C31 100.79(15) . . ?
C31 P2 Cu1 115.93(11) . . ?
H1A N1 H1B 120.0 . . ?
C37 N1 H1A 120.0 . . ?
C37 N1 H1B 120.0 . . ?
C37 N2 H2 115.9 . . ?
C37 N2 C38 128.2(3) . . ?
C38 N2 H2 115.9 . . ?
C2 C1 P1 119.8(3) . . ?
C6 C1 P1 123.0(3) . . ?
C6 C1 C2 117.0(3) . . ?
C1 C2 H2A 119.5 . . ?
C1 C2 C3 121.1(4) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 122.7(4) . . ?
C1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C8 C7 P1 125.0(3) . . ?
C8 C7 C12 118.5(3) . . ?
C12 C7 P1 116.4(3) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.3(4) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 P1 117.6(3) . . ?
C18 C13 P1 124.5(2) . . ?
C18 C13 C14 117.8(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P2 118.4(3) . . ?
C24 C19 P2 123.0(3) . . ?
C24 C19 C20 118.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 P2 119.1(3) . . ?
C26 C25 C30 117.6(3) . . ?
C30 C25 P2 123.3(3) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(4) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 P2 116.9(3) . . ?
C36 C31 P2 124.9(3) . . ?
C36 C31 C32 118.1(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 121.1 . . ?
C33 C34 C35 117.9(5) . . ?
C35 C34 H34 121.1 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(5) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 119.1(4) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
N1 C37 S1 122.4(3) . . ?
N1 C37 N2 117.4(3) . . ?
N2 C37 S1 120.1(2) . . ?
O1 C38 N2 122.3(4) . . ?
O1 C38 C39 124.4(4) . . ?
N2 C38 C39 113.2(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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 H1A O1 0.86 2.00 2.660(4) 132.3 .
N1 H1B Br1 0.86 2.62 3.434(3) 158.8 2_645
N2 H2 Br1 0.86 2.53 3.380(3) 172.5 .
C2 H2A S1 0.93 2.99 3.802(4) 146.6 .
C20 H20 S1 0.93 2.96 3.689(4) 135.8 .
C32 H32 Br1 0.93 3.03 3.762(4) 137.3 .
C39 H39A Br1 0.96 3.09 3.879(4) 140.7 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C37 N1 146.6(3) . . . . ?
Cu1 S1 C37 N2 -34.7(3) . . . . ?
Cu1 P1 C1 C2 20.6(3) . . . . ?
Cu1 P1 C1 C6 -155.0(3) . . . . ?
Cu1 P1 C7 C8 -135.9(3) . . . . ?
Cu1 P1 C7 C12 45.8(3) . . . . ?
Cu1 P1 C13 C14 49.2(3) . . . . ?
Cu1 P1 C13 C18 -130.7(3) . . . . ?
Cu1 P2 C19 C20 56.6(3) . . . . ?
Cu1 P2 C19 C24 -123.2(3) . . . . ?
Cu1 P2 C25 C26 18.5(3) . . . . ?
Cu1 P2 C25 C30 -158.6(2) . . . . ?
Cu1 P2 C31 C32 57.0(3) . . . . ?
Cu1 P2 C31 C36 -125.7(3) . . . . ?
P1 C1 C2 C3 -176.7(4) . . . . ?
P1 C1 C6 C5 177.4(3) . . . . ?
P1 C7 C8 C9 -175.3(3) . . . . ?
P1 C7 C12 C11 176.0(3) . . . . ?
P1 C13 C14 C15 -178.7(3) . . . . ?
P1 C13 C18 C17 179.7(3) . . . . ?
P2 C19 C20 C21 -179.7(3) . . . . ?
P2 C19 C24 C23 179.4(4) . . . . ?
P2 C25 C26 C27 -176.3(3) . . . . ?
P2 C25 C30 C29 175.6(3) . . . . ?
P2 C31 C32 C33 177.9(3) . . . . ?
P2 C31 C36 C35 -177.3(3) . . . . ?
C1 P1 C7 C8 -10.2(3) . . . . ?
C1 P1 C7 C12 171.6(3) . . . . ?
C1 P1 C13 C14 -78.1(3) . . . . ?
C1 P1 C13 C18 102.0(3) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C1 C6 C5 1.6(6) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C3 C4 C5 C6 2.0(8) . . . . ?
C4 C5 C6 C1 -2.3(7) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C7 P1 C1 C2 -102.9(3) . . . . ?
C7 P1 C1 C6 81.4(3) . . . . ?
C7 P1 C13 C14 172.5(3) . . . . ?
C7 P1 C13 C18 -7.4(3) . . . . ?
C7 C8 C9 C10 -1.7(6) . . . . ?
C8 C7 C12 C11 -2.4(5) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C12 C7 C8 C9 2.9(5) . . . . ?
C13 P1 C1 C2 150.8(3) . . . . ?
C13 P1 C1 C6 -24.8(3) . . . . ?
C13 P1 C7 C8 95.5(3) . . . . ?
C13 P1 C7 C12 -82.8(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
C15 C16 C17 C18 2.8(6) . . . . ?
C16 C17 C18 C13 -1.8(6) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
C19 P2 C25 C26 -108.8(3) . . . . ?
C19 P2 C25 C30 74.1(3) . . . . ?
C19 P2 C31 C32 -176.9(3) . . . . ?
C19 P2 C31 C36 0.4(3) . . . . ?
C19 C20 C21 C22 -0.9(7) . . . . ?
C20 C19 C24 C23 -0.4(6) . . . . ?
C20 C21 C22 C23 2.0(9) . . . . ?
C21 C22 C23 C24 -2.3(9) . . . . ?
C22 C23 C24 C19 1.6(8) . . . . ?
C24 C19 C20 C21 0.1(6) . . . . ?
C25 P2 C19 C20 -175.3(3) . . . . ?
C25 P2 C19 C24 4.9(4) . . . . ?
C25 P2 C31 C32 -68.9(3) . . . . ?
C25 P2 C31 C36 108.3(3) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C26 C25 C30 C29 -1.5(5) . . . . ?
C26 C27 C28 C29 -1.6(6) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C28 C29 C30 C25 0.6(6) . . . . ?
C30 C25 C26 C27 1.0(5) . . . . ?
C31 P2 C19 C20 -70.3(3) . . . . ?
C31 P2 C19 C24 109.9(3) . . . . ?
C31 P2 C25 C26 144.5(3) . . . . ?
C31 P2 C25 C30 -32.7(3) . . . . ?
C31 C32 C33 C34 0.0(7) . . . . ?
C32 C31 C36 C35 -0.1(6) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C33 C34 C35 C36 1.0(8) . . . . ?
C34 C35 C36 C31 -0.6(8) . . . . ?
C36 C31 C32 C33 0.4(6) . . . . ?
C37 N2 C38 O1 -4.7(6) . . . . ?
C37 N2 C38 C39 173.3(3) . . . . ?
C38 N2 C37 S1 -179.5(3) . . . . ?
C38 N2 C37 N1 -0.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_IS411NEWQAU
_database_code_depnum_ccdc_archive 'CCDC 1889117'
loop_
_audit_author_name
_audit_author_address
'ISHTIAQ KHAN'
;phd scholar
Pakistan
;
_audit_update_record             
;
2019-01-07 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
;
Iodo-(N-carbamothioylacetamide)-bis(triphenylphosphine)-copper(i)
;
_chemical_formula_moiety         'C39 H36 Cu I N2 O P2 S'
_chemical_formula_sum            'C39 H36 Cu I N2 O P2 S'
_chemical_formula_iupac          'C39 H36 Cu I N2 O P2 S'
_chemical_formula_weight         833.14

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'
I I -0.4742 1.8119 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.149(3)
_cell_length_b                   13.291(2)
_cell_length_c                   20.563(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.843(12)
_cell_angle_gamma                90
_cell_volume                     3798.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4788
_cell_measurement_theta_min      2.226
_cell_measurement_theta_max      27.883
_cell_measurement_temperature    296(2)
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.825
_exptl_special_details           
;
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 0.76
_diffrn_reflns_number            26493
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         27.831
_diffrn_reflns_theta_full        27.883
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_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 >
σ(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.
;
_reflns_number_total             8949
_reflns_number_gt                4816
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_number_reflns         8949
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;

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
C1 C 0.1626(3) 0.2795(3) 0.0153(2) 0.0544(11) Uani 1 1 d . . . . .
C2 C 0.0910(4) 0.3464(4) 0.0216(3) 0.0832(16) Uani 1 1 d . . . . .
H2 H 0.1070 0.4068 0.0437 0.100 Uiso 1 1 calc R U . . .
C3 C -0.0056(4) 0.3256(5) -0.0047(3) 0.103(2) Uani 1 1 d . . . . .
H3 H -0.0529 0.3720 0.0004 0.124 Uiso 1 1 calc R U . . .
C4 C -0.0303(4) 0.2395(5) -0.0370(4) 0.102(2) Uani 1 1 d . . . . .
H4 H -0.0943 0.2262 -0.0554 0.122 Uiso 1 1 calc R U . . .
C5 C 0.0399(5) 0.1715(5) -0.0427(4) 0.112(2) Uani 1 1 d . . . . .
H5 H 0.0232 0.1113 -0.0650 0.135 Uiso 1 1 calc R U . . .
C6 C 0.1359(4) 0.1906(4) -0.0159(3) 0.0855(18) Uani 1 1 d . . . . .
H6 H 0.1823 0.1423 -0.0192 0.103 Uiso 1 1 calc R U . . .
C7 C 0.3441(3) 0.2723(3) -0.0240(2) 0.0562(12) Uani 1 1 d . . . . .
C8 C 0.4281(4) 0.2190(3) -0.0166(3) 0.0703(14) Uani 1 1 d . . . . .
H8 H 0.4575 0.1984 0.0255 0.084 Uiso 1 1 calc R U . . .
C9 C 0.4710(4) 0.1946(4) -0.0703(3) 0.0870(18) Uani 1 1 d . . . . .
H9 H 0.5285 0.1587 -0.0639 0.104 Uiso 1 1 calc R U . . .
C10 C 0.4277(5) 0.2238(5) -0.1318(3) 0.0936(19) Uani 1 1 d . . . . .
H10 H 0.4555 0.2080 -0.1681 0.112 Uiso 1 1 calc R U . . .
C11 C 0.3438(5) 0.2763(5) -0.1405(3) 0.102(2) Uani 1 1 d . . . . .
H11 H 0.3147 0.2956 -0.1831 0.123 Uiso 1 1 calc R U . . .
C12 C 0.3007(4) 0.3018(4) -0.0875(3) 0.0804(15) Uani 1 1 d . . . . .
H12 H 0.2435 0.3382 -0.0944 0.096 Uiso 1 1 calc R U . . .
C13 C 0.3012(3) 0.4360(3) 0.0581(3) 0.0606(12) Uani 1 1 d . . . . .
C14 C 0.3433(4) 0.4971(4) 0.0168(4) 0.098(2) Uani 1 1 d . . . . .
H14 H 0.3674 0.4689 -0.0181 0.118 Uiso 1 1 calc R U . . .
C15 C 0.3495(6) 0.6005(5) 0.0277(5) 0.140(3) Uani 1 1 d . . . . .
H15 H 0.3764 0.6415 -0.0007 0.168 Uiso 1 1 calc R U . . .
C16 C 0.3162(6) 0.6418(5) 0.0798(5) 0.135(3) Uani 1 1 d . . . . .
H16 H 0.3209 0.7109 0.0866 0.162 Uiso 1 1 calc R U . . .
C17 C 0.2763(4) 0.5840(4) 0.1221(4) 0.110(2) Uani 1 1 d . . . . .
H17 H 0.2530 0.6128 0.1572 0.132 Uiso 1 1 calc R U . . .
C18 C 0.2713(4) 0.4799(4) 0.1114(3) 0.0887(18) Uani 1 1 d . . . . .
H18 H 0.2471 0.4392 0.1412 0.106 Uiso 1 1 calc R U . . .
C19A C 0.5493(5) 0.1063(4) 0.2567(3) 0.0695(8) Uani 0.542(12) 1 d G . P A 1
C20A C 0.6407(5) 0.0636(6) 0.2687(4) 0.0695(8) Uani 0.542(12) 1 d G . P A 1
H20A H 0.6849 0.0810 0.2424 0.083 Uiso 0.542(12) 1 calc R U P A 1
C21A C 0.6659(5) -0.0049(6) 0.3201(4) 0.0695(8) Uani 0.542(12) 1 d G . P A 1
H21A H 0.7270 -0.0335 0.3281 0.083 Uiso 0.542(12) 1 calc R U P A 1
C22A C 0.5998(5) -0.0309(4) 0.3594(3) 0.0695(8) Uani 0.542(12) 1 d G . P A 1
H22A H 0.6167 -0.0767 0.3938 0.083 Uiso 0.542(12) 1 calc R U P A 1
C23A C 0.5085(4) 0.0118(7) 0.3474(4) 0.0695(8) Uani 0.542(12) 1 d G . P A 1
H23A H 0.4643 -0.0056 0.3737 0.083 Uiso 0.542(12) 1 calc R U P A 1
C24A C 0.4832(4) 0.0803(7) 0.2960(4) 0.0695(8) Uani 0.542(12) 1 d G . P A 1
H24A H 0.4221 0.1089 0.2880 0.083 Uiso 0.542(12) 1 calc R U P A 1
C19B C 0.5499(6) 0.1105(5) 0.2529(4) 0.0695(8) Uani 0.458(12) 1 d G . P A 2
C20B C 0.6159(7) 0.0330(7) 0.2529(4) 0.0695(8) Uani 0.458(12) 1 d G . P A 2
H20B H 0.6492 0.0271 0.2182 0.083 Uiso 0.458(12) 1 calc R U P A 2
C21B C 0.6321(8) -0.0357(6) 0.3048(5) 0.0695(8) Uani 0.458(12) 1 d G . P A 2
H21B H 0.6762 -0.0875 0.3048 0.083 Uiso 0.458(12) 1 calc R U P A 2
C22B C 0.5823(6) -0.0268(5) 0.3567(4) 0.0695(8) Uani 0.458(12) 1 d G . P A 2
H22B H 0.5931 -0.0728 0.3914 0.083 Uiso 0.458(12) 1 calc R U P A 2
C23B C 0.5163(6) 0.0506(8) 0.3567(4) 0.0695(8) Uani 0.458(12) 1 d G . P A 2
H23B H 0.4830 0.0565 0.3914 0.083 Uiso 0.458(12) 1 calc R U P A 2
C24B C 0.5001(7) 0.1193(7) 0.3048(4) 0.0695(8) Uani 0.458(12) 1 d G . P A 2
H24B H 0.4559 0.1711 0.3048 0.083 Uiso 0.458(12) 1 calc R U P A 2
C25 C 0.5604(3) 0.3198(3) 0.2218(2) 0.0510(11) Uani 1 1 d . . . . .
C26 C 0.5294(3) 0.4048(3) 0.1864(3) 0.0810(17) Uani 1 1 d . . . . .
H26 H 0.4849 0.3992 0.1471 0.097 Uiso 1 1 calc R U . . .
C27 C 0.5631(4) 0.4983(4) 0.2082(4) 0.095(2) Uani 1 1 d . . . . .
H27 H 0.5422 0.5548 0.1830 0.115 Uiso 1 1 calc R U . . .
C28 C 0.6269(5) 0.5090(4) 0.2666(4) 0.0861(19) Uani 1 1 d . . . . .
H28 H 0.6496 0.5724 0.2810 0.103 Uiso 1 1 calc R U . . .
C29 C 0.6570(4) 0.4255(5) 0.3035(3) 0.0910(18) Uani 1 1 d . . . . .
H29 H 0.6999 0.4320 0.3435 0.109 Uiso 1 1 calc R U . . .
C30 C 0.6237(4) 0.3313(4) 0.2813(3) 0.0718(14) Uani 1 1 d . . . . .
H30 H 0.6443 0.2749 0.3068 0.086 Uiso 1 1 calc R U . . .
C31 C 0.6039(3) 0.1672(3) 0.1343(2) 0.0510(11) Uani 1 1 d . . . . .
C32 C 0.6845(3) 0.2244(3) 0.1309(3) 0.0685(14) Uani 1 1 d . . . . .
H32 H 0.6965 0.2825 0.1562 0.082 Uiso 1 1 calc R U . . .
C33 C 0.7475(4) 0.1963(4) 0.0901(3) 0.0823(17) Uani 1 1 d . . . . .
H33 H 0.8017 0.2353 0.0887 0.099 Uiso 1 1 calc R U . . .
C34 C 0.7306(4) 0.1115(4) 0.0521(3) 0.0782(15) Uani 1 1 d . . . . .
H34 H 0.7724 0.0935 0.0241 0.094 Uiso 1 1 calc R U . . .
C35 C 0.6517(4) 0.0532(4) 0.0555(3) 0.0716(14) Uani 1 1 d . . . . .
H35 H 0.6407 -0.0054 0.0304 0.086 Uiso 1 1 calc R U . . .
C36 C 0.5884(3) 0.0810(3) 0.0959(2) 0.0623(13) Uani 1 1 d . . . . .
H36 H 0.5347 0.0413 0.0974 0.075 Uiso 1 1 calc R U . . .
C37 C 0.1817(3) 0.2699(3) 0.2230(3) 0.0605(13) Uani 1 1 d . . . . .
C38 C 0.0397(4) 0.1724(4) 0.1679(3) 0.0816(17) Uani 1 1 d . . . . .
C39 C 0.0171(4) 0.0820(4) 0.1243(4) 0.117(3) Uani 1 1 d . . . . .
H39A H 0.0433 0.0230 0.1480 0.176 Uiso 1 1 calc R U . . .
H39B H 0.0450 0.0900 0.0855 0.176 Uiso 1 1 calc R U . . .
H39C H -0.0514 0.0750 0.1114 0.176 Uiso 1 1 calc R U . . .
Cu1 Cu 0.35668(4) 0.20910(4) 0.14202(3) 0.05096(16) Uani 1 1 d . . . . .
I1 I 0.29717(2) 0.01828(2) 0.12263(2) 0.06792(14) Uani 1 1 d . . . . .
N1 N 0.1280(3) 0.3318(3) 0.2490(2) 0.0898(15) Uani 1 1 d . . . . .
H1A H 0.0666 0.3238 0.2418 0.108 Uiso 1 1 calc R U . . .
H1B H 0.1539 0.3807 0.2735 0.108 Uiso 1 1 calc R U . . .
N2 N 0.1373(3) 0.1931(3) 0.1844(2) 0.0674(11) Uani 1 1 d . . . . .
H2A H 0.1747 0.1528 0.1685 0.081 Uiso 1 1 calc R U . . .
O1 O -0.0201(3) 0.2236(3) 0.1870(3) 0.1108(16) Uani 1 1 d . . . . .
P1 P 0.29122(8) 0.29908(8) 0.04849(6) 0.0514(3) Uani 1 1 d . . . . .
P2 P 0.51722(8) 0.19896(8) 0.18691(6) 0.0489(3) Uani 1 1 d . . . . .
S1 S 0.30225(9) 0.28210(9) 0.23525(7) 0.0694(4) 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
C1 C6 1.364(6) . ?
C1 C2 1.372(6) . ?
C1 P1 1.837(5) . ?
C2 C3 1.400(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.336(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.367(6) . ?
C7 C12 1.392(7) . ?
C7 P1 1.824(5) . ?
C8 C9 1.394(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.377(7) . ?
C13 C14 1.386(7) . ?
C13 P1 1.833(4) . ?
C14 C15 1.393(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C19A P2 1.881(5) . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9300 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9300 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C19B P2 1.789(6) . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9300 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9300 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9300 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9300 . ?
C24B H24B 0.9300 . ?
C25 C26 1.372(6) . ?
C25 C30 1.381(7) . ?
C25 P2 1.817(4) . ?
C26 C27 1.375(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.383(6) . ?
C31 C36 1.385(6) . ?
C31 P2 1.831(4) . ?
C32 C33 1.384(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 N1 1.301(5) . ?
C37 N2 1.371(6) . ?
C37 S1 1.684(5) . ?
C38 O1 1.208(5) . ?
C38 N2 1.387(6) . ?
C38 C39 1.497(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
Cu1 P2 2.2893(13) . ?
Cu1 P1 2.3058(14) . ?
Cu1 S1 2.4009(14) . ?
Cu1 I1 2.6785(7) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?

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
C6 C1 C2 117.4(5) . . ?
C6 C1 P1 117.7(4) . . ?
C2 C1 P1 124.8(4) . . ?
C1 C2 C3 121.4(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.6(5) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C12 118.1(5) . . ?
C8 C7 P1 119.5(4) . . ?
C12 C7 P1 122.4(4) . . ?
C7 C8 C9 122.2(5) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.6(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 119.1(5) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.5 . . ?
C18 C13 C14 118.1(5) . . ?
C18 C13 P1 118.5(4) . . ?
C14 C13 P1 123.3(4) . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.1(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 121.5(7) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 118.2(7) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C13 C18 C17 122.0(6) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A P2 119.1(4) . . ?
C24A C19A P2 120.9(4) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B P2 124.4(5) . . ?
C24B C19B P2 115.5(5) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
C26 C25 C30 117.9(4) . . ?
C26 C25 P2 117.9(4) . . ?
C30 C25 P2 124.2(4) . . ?
C25 C26 C27 121.0(6) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 119.3(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.0(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.1(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C36 118.0(4) . . ?
C32 C31 P2 123.6(3) . . ?
C36 C31 P2 118.4(3) . . ?
C31 C32 C33 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.5(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N1 C37 N2 118.0(4) . . ?
N1 C37 S1 122.1(4) . . ?
N2 C37 S1 119.9(3) . . ?
O1 C38 N2 122.3(5) . . ?
O1 C38 C39 124.3(5) . . ?
N2 C38 C39 113.3(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P2 Cu1 P1 125.40(5) . . ?
P2 Cu1 S1 98.33(5) . . ?
P1 Cu1 S1 108.51(5) . . ?
P2 Cu1 I1 105.34(3) . . ?
P1 Cu1 I1 107.53(4) . . ?
S1 Cu1 I1 111.25(4) . . ?
C37 N1 H1A 120.0 . . ?
C37 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C37 N2 C38 128.1(4) . . ?
C37 N2 H2A 116.0 . . ?
C38 N2 H2A 116.0 . . ?
C7 P1 C13 104.3(2) . . ?
C7 P1 C1 101.5(2) . . ?
C13 P1 C1 103.4(2) . . ?
C7 P1 Cu1 114.70(16) . . ?
C13 P1 Cu1 114.50(17) . . ?
C1 P1 Cu1 116.78(14) . . ?
C19B P2 C25 105.2(3) . . ?
C19B P2 C31 101.0(3) . . ?
C25 P2 C31 102.95(19) . . ?
C25 P2 C19A 105.2(3) . . ?
C31 P2 C19A 102.0(3) . . ?
C19B P2 Cu1 116.1(3) . . ?
C25 P2 Cu1 110.00(14) . . ?
C31 P2 Cu1 119.96(15) . . ?
C19A P2 Cu1 115.2(2) . . ?
C37 S1 Cu1 108.05(18) . . ?

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
C6 C1 C2 C3 -1.8(8) . . . . ?
P1 C1 C2 C3 -179.5(5) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C2 C3 C4 C5 1.4(11) . . . . ?
C3 C4 C5 C6 -0.3(11) . . . . ?
C2 C1 C6 C5 2.9(9) . . . . ?
P1 C1 C6 C5 -179.3(5) . . . . ?
C4 C5 C6 C1 -1.9(11) . . . . ?
C12 C7 C8 C9 0.5(7) . . . . ?
P1 C7 C8 C9 178.8(4) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C11 0.1(9) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C10 C11 C12 C7 -0.5(9) . . . . ?
C8 C7 C12 C11 0.0(7) . . . . ?
P1 C7 C12 C11 -178.2(4) . . . . ?
C18 C13 C14 C15 -3.6(9) . . . . ?
P1 C13 C14 C15 -179.1(5) . . . . ?
C13 C14 C15 C16 1.5(12) . . . . ?
C14 C15 C16 C17 -0.1(14) . . . . ?
C15 C16 C17 C18 0.9(12) . . . . ?
C14 C13 C18 C17 4.5(8) . . . . ?
P1 C13 C18 C17 -179.8(4) . . . . ?
C16 C17 C18 C13 -3.1(10) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
P2 C19A C20A C21A 179.9(5) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
P2 C19A C24A C23A -179.9(5) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
P2 C19B C20B C21B -176.1(7) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
P2 C19B C24B C23B 176.4(6) . . . . ?
C30 C25 C26 C27 2.4(7) . . . . ?
P2 C25 C26 C27 -176.6(4) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
C26 C27 C28 C29 -0.2(9) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C26 C25 C30 C29 -1.9(7) . . . . ?
P2 C25 C30 C29 177.1(4) . . . . ?
C28 C29 C30 C25 0.3(8) . . . . ?
C36 C31 C32 C33 0.1(7) . . . . ?
P2 C31 C32 C33 179.9(4) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C32 C33 C34 C35 -1.3(9) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C34 C35 C36 C31 -0.8(8) . . . . ?
C32 C31 C36 C35 0.0(7) . . . . ?
P2 C31 C36 C35 -179.8(4) . . . . ?
N1 C37 N2 C38 1.1(8) . . . . ?
S1 C37 N2 C38 -178.7(4) . . . . ?
O1 C38 N2 C37 0.2(9) . . . . ?
C39 C38 N2 C37 179.8(5) . . . . ?
C8 C7 P1 C13 113.3(4) . . . . ?
C12 C7 P1 C13 -68.5(4) . . . . ?
C8 C7 P1 C1 -139.6(4) . . . . ?
C12 C7 P1 C1 38.7(4) . . . . ?
C8 C7 P1 Cu1 -12.8(4) . . . . ?
C12 C7 P1 Cu1 165.5(3) . . . . ?
C18 C13 P1 C7 -176.8(4) . . . . ?
C14 C13 P1 C7 -1.3(5) . . . . ?
C18 C13 P1 C1 77.5(5) . . . . ?
C14 C13 P1 C1 -107.0(5) . . . . ?
C18 C13 P1 Cu1 -50.6(4) . . . . ?
C14 C13 P1 Cu1 124.8(4) . . . . ?
C6 C1 P1 C7 52.7(4) . . . . ?
C2 C1 P1 C7 -129.6(4) . . . . ?
C6 C1 P1 C13 160.6(4) . . . . ?
C2 C1 P1 C13 -21.8(5) . . . . ?
C6 C1 P1 Cu1 -72.8(4) . . . . ?
C2 C1 P1 Cu1 104.9(4) . . . . ?
C20B C19B P2 C25 -114.5(7) . . . . ?
C24B C19B P2 C25 69.2(5) . . . . ?
C20B C19B P2 C31 -7.7(7) . . . . ?
C24B C19B P2 C31 176.0(5) . . . . ?
C20B C19B P2 Cu1 123.7(6) . . . . ?
C24B C19B P2 Cu1 -52.6(6) . . . . ?
C26 C25 P2 C19B -167.7(4) . . . . ?
C30 C25 P2 C19B 13.4(5) . . . . ?
C26 C25 P2 C31 87.0(4) . . . . ?
C30 C25 P2 C31 -92.0(4) . . . . ?
C26 C25 P2 C19A -166.6(4) . . . . ?
C30 C25 P2 C19A 14.5(5) . . . . ?
C26 C25 P2 Cu1 -42.0(4) . . . . ?
C30 C25 P2 Cu1 139.1(4) . . . . ?
C32 C31 P2 C19B -103.9(5) . . . . ?
C36 C31 P2 C19B 75.8(5) . . . . ?
C32 C31 P2 C25 4.6(4) . . . . ?
C36 C31 P2 C25 -175.6(4) . . . . ?
C32 C31 P2 C19A -104.3(4) . . . . ?
C36 C31 P2 C19A 75.5(4) . . . . ?
C32 C31 P2 Cu1 127.1(4) . . . . ?
C36 C31 P2 Cu1 -53.1(4) . . . . ?
C20A C19A P2 C25 -85.2(5) . . . . ?
C24A C19A P2 C25 94.7(5) . . . . ?
C20A C19A P2 C31 21.9(5) . . . . ?
C24A C19A P2 C31 -158.2(5) . . . . ?
C20A C19A P2 Cu1 153.5(4) . . . . ?
C24A C19A P2 Cu1 -26.6(5) . . . . ?
N1 C37 S1 Cu1 -153.2(4) . . . . ?
N2 C37 S1 Cu1 26.6(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
C18 H18 S1 0.93 2.85 3.629(6) 141.7 .
C24A H24A S1 0.93 2.94 3.756(6) 146.8 .
C24B H24B S1 0.93 2.79 3.614(6) 148.3 .
N1 H1A O1 0.86 2.01 2.661(6) 132.1 .
N1 H1B I1 0.86 2.80 3.630(4) 163.1 2
N2 H2A I1 0.86 2.78 3.635(4) 177.4 .

_refine_diff_density_max         0.822
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.080

