# 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_tsl-435
_database_code_depnum_ccdc_archive 'CCDC 1814805'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Cl Cu N2 P2 S'
_chemical_formula_sum            'C42 H42 Cl Cu N2 P2 S'
_chemical_formula_weight         767.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H39 N4 S2 P Cl Cu'
_chemical_oxdiff_usercomment     "Lobana's TSL-435"
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   13.0220(4)
_cell_length_b                   20.5063(5)
_cell_length_c                   14.8412(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.560(4)
_cell_angle_gamma                90
_cell_volume                     3817.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.1780
_cell_measurement_theta_min      3.7480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.779
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   88.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -       25.9925   19.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00   49.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -       25.9925   57.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00  -21.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -57.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00  -18.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   53.00   99.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -       25.9925 -178.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -44.00   55.00   1.0000    7.1700
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -19.0000 -150.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0540980000
_diffrn_orient_matrix_UB_12      0.0092784000
_diffrn_orient_matrix_UB_13      0.0178095000
_diffrn_orient_matrix_UB_21      -0.0104674000
_diffrn_orient_matrix_UB_22      0.0098775000
_diffrn_orient_matrix_UB_23      0.0424940000
_diffrn_orient_matrix_UB_31      0.0125373000
_diffrn_orient_matrix_UB_32      -0.0318328000
_diffrn_orient_matrix_UB_33      0.0184007000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9523
_reflns_number_total             12752
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         12752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.064
_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)+(0.0395P)²+1.9647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), 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), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu1 Cu 0.80781(2) 0.37932(2) 0.77039(2) 0.02432(6) Uani 1 1 d . . . . .
Cl1 Cl 0.80756(5) 0.26503(2) 0.75623(5) 0.03986(14) Uani 1 1 d . . . . .
S1 S 0.92760(4) 0.40863(2) 0.91557(4) 0.03017(11) Uani 1 1 d . . . . .
P1 P 0.88443(4) 0.42522(2) 0.66457(4) 0.02299(10) Uani 1 1 d . . . . .
P2 P 0.63900(4) 0.40084(2) 0.77558(4) 0.02209(10) Uani 1 1 d . . . . .
N1 N 1.02374(17) 0.29257(9) 0.91788(15) 0.0413(5) Uani 1 1 d . . . . .
H1 H 0.9645 0.2732 0.8870 0.050 Uiso 1 1 calc R . . . .
N2 N 1.12950(15) 0.37006(10) 0.99107(14) 0.0381(4) Uani 1 1 d . . . . .
C1 C 1.03072(16) 0.35524(10) 0.94081(15) 0.0291(4) Uani 1 1 d . . . . .
C2 C 1.1265(2) 0.25970(13) 0.9502(2) 0.0544(7) Uani 1 1 d . . . . .
H2A H 1.1529 0.2451 0.8969 0.065 Uiso 1 1 calc R . . . .
H2B H 1.1217 0.2216 0.9899 0.065 Uiso 1 1 calc R . . . .
C3 C 1.1973(2) 0.31224(14) 1.0062(2) 0.0574(8) Uani 1 1 d . . . . .
H3A H 1.2205 0.3007 1.0734 0.069 Uiso 1 1 calc R . . . .
H3B H 1.2611 0.3192 0.9831 0.069 Uiso 1 1 calc R . . . .
C4 C 1.1723(2) 0.43541(13) 1.0054(2) 0.0474(6) Uani 1 1 d . . . . .
H4A H 1.2319 0.4371 1.0631 0.057 Uiso 1 1 calc R . . . .
H4B H 1.1164 0.4662 1.0125 0.057 Uiso 1 1 calc R . . . .
C5 C 1.2131(3) 0.45528(18) 0.9184(3) 0.0728(9) Uani 1 1 d . . . . .
H5A H 1.2753 0.4278 0.9172 0.087 Uiso 1 1 calc R . . . .
H5B H 1.1562 0.4464 0.8605 0.087 Uiso 1 1 calc R . . . .
C6 C 1.2439(3) 0.5241(2) 0.9192(3) 0.0872(12) Uani 1 1 d . . . . .
H6A H 1.2718 0.5330 0.8654 0.131 Uiso 1 1 calc GR . . . .
H6B H 1.2990 0.5336 0.9771 0.131 Uiso 1 1 calc GR . . . .
H6C H 1.1814 0.5516 0.9157 0.131 Uiso 1 1 calc GR . . . .
C7 C 1.02197(15) 0.39933(10) 0.67724(14) 0.0268(4) Uani 1 1 d . . . . .
C8 C 1.09957(17) 0.44082(12) 0.65947(16) 0.0367(5) Uani 1 1 d . . . . .
H8 H 1.0830 0.4852 0.6437 0.044 Uiso 1 1 calc R . . . .
C9 C 1.20057(18) 0.41696(15) 0.66494(18) 0.0466(6) Uani 1 1 d . . . . .
H9 H 1.2532 0.4451 0.6528 0.056 Uiso 1 1 calc R . . . .
C10 C 1.22520(19) 0.35260(15) 0.68796(18) 0.0483(7) Uani 1 1 d . . . . .
H10 H 1.2941 0.3363 0.6901 0.058 Uiso 1 1 calc R . . . .
C11 C 1.1501(2) 0.31190(13) 0.70781(18) 0.0446(6) Uani 1 1 d . . . . .
H11 H 1.1678 0.2679 0.7250 0.054 Uiso 1 1 calc R . . . .
C12 C 1.04813(18) 0.33515(11) 0.70268(16) 0.0333(4) Uani 1 1 d . . . . .
H12 H 0.9965 0.3070 0.7166 0.040 Uiso 1 1 calc R . . . .
C13 C 0.89550(15) 0.51450(9) 0.66841(15) 0.0265(4) Uani 1 1 d . . . . .
C14 C 0.87170(17) 0.55273(10) 0.58840(16) 0.0308(4) Uani 1 1 d . . . . .
H14 H 0.8513 0.5326 0.5286 0.037 Uiso 1 1 calc R . . . .
C15 C 0.87751(18) 0.62066(10) 0.59501(19) 0.0368(5) Uani 1 1 d . . . . .
H15 H 0.8606 0.6465 0.5398 0.044 Uiso 1 1 calc R . . . .
C16 C 0.9076(2) 0.65016(11) 0.6811(2) 0.0457(6) Uani 1 1 d . . . . .
H16 H 0.9110 0.6964 0.6855 0.055 Uiso 1 1 calc R . . . .
C17 C 0.9330(3) 0.61243(12) 0.7616(2) 0.0532(7) Uani 1 1 d . . . . .
H17 H 0.9548 0.6328 0.8212 0.064 Uiso 1 1 calc R . . . .
C18 C 0.9267(2) 0.54494(11) 0.75536(18) 0.0422(6) Uani 1 1 d . . . . .
H18 H 0.9439 0.5194 0.8108 0.051 Uiso 1 1 calc R . . . .
C19 C 0.82137(15) 0.40976(9) 0.54072(14) 0.0255(4) Uani 1 1 d . . . . .
C20 C 0.71122(17) 0.41713(10) 0.50853(17) 0.0329(4) Uani 1 1 d . . . . .
H20 H 0.6712 0.4277 0.5515 0.039 Uiso 1 1 calc R . . . .
C21 C 0.65934(19) 0.40929(11) 0.41477(18) 0.0395(5) Uani 1 1 d . . . . .
H21 H 0.5844 0.4153 0.3937 0.047 Uiso 1 1 calc R . . . .
C22 C 0.7162(2) 0.39266(12) 0.35142(18) 0.0431(5) Uani 1 1 d . . . . .
H22 H 0.6806 0.3876 0.2870 0.052 Uiso 1 1 calc R . . . .
C23 C 0.8248(2) 0.38351(13) 0.38259(18) 0.0462(6) Uani 1 1 d . . . . .
H23 H 0.8639 0.3712 0.3397 0.055 Uiso 1 1 calc R . . . .
C24 C 0.87759(18) 0.39217(11) 0.47673(16) 0.0363(5) Uani 1 1 d . . . . .
H24 H 0.9526 0.3860 0.4975 0.044 Uiso 1 1 calc R . . . .
C25 C 0.53675(15) 0.37617(9) 0.67023(14) 0.0256(4) Uani 1 1 d . . . . .
C26 C 0.52220(19) 0.30949(11) 0.65135(16) 0.0354(5) Uani 1 1 d . . . . .
H26 H 0.5639 0.2787 0.6935 0.042 Uiso 1 1 calc R . . . .
C27 C 0.4477(2) 0.28795(12) 0.57183(18) 0.0427(5) Uani 1 1 d . . . . .
H27 H 0.4364 0.2425 0.5611 0.051 Uiso 1 1 calc R . . . .
C28 C 0.38995(19) 0.33188(14) 0.50839(18) 0.0446(6) Uani 1 1 d . . . . .
H28 H 0.3403 0.3169 0.4530 0.054 Uiso 1 1 calc R . . . .
C29 C 0.40434(18) 0.39772(13) 0.52528(17) 0.0416(5) Uani 1 1 d . . . . .
H29 H 0.3645 0.4281 0.4813 0.050 Uiso 1 1 calc R . . . .
C30 C 0.47666(17) 0.42015(11) 0.60613(16) 0.0334(4) Uani 1 1 d . . . . .
H30 H 0.4850 0.4657 0.6176 0.040 Uiso 1 1 calc R . . . .
C31 C 0.60402(15) 0.48538(9) 0.79275(14) 0.0256(4) Uani 1 1 d . . . . .
C32 C 0.53851(18) 0.50478(10) 0.84849(17) 0.0363(5) Uani 1 1 d . . . . .
H32 H 0.5070 0.4729 0.8791 0.044 Uiso 1 1 calc R . . . .
C33 C 0.5193(2) 0.57086(11) 0.8593(2) 0.0432(6) Uani 1 1 d . . . . .
H33 H 0.4762 0.5838 0.8986 0.052 Uiso 1 1 calc R . . . .
C34 C 0.56222(19) 0.61743(10) 0.81341(19) 0.0417(6) Uani 1 1 d . . . . .
H34 H 0.5476 0.6623 0.8202 0.050 Uiso 1 1 calc R . . . .
C35 C 0.62658(19) 0.59895(10) 0.75756(18) 0.0380(5) Uani 1 1 d . . . . .
H35 H 0.6563 0.6311 0.7259 0.046 Uiso 1 1 calc R . . . .
C36 C 0.64779(17) 0.53346(10) 0.74774(16) 0.0314(4) Uani 1 1 d . . . . .
H36 H 0.6928 0.5211 0.7098 0.038 Uiso 1 1 calc R . . . .
C37 C 0.59800(15) 0.35434(9) 0.86562(14) 0.0242(4) Uani 1 1 d . . . . .
C38 C 0.67544(18) 0.32839(10) 0.93932(16) 0.0329(4) Uani 1 1 d . . . . .
H38 H 0.7486 0.3361 0.9440 0.039 Uiso 1 1 calc R . . . .
C39 C 0.6464(2) 0.29069(12) 1.00723(18) 0.0420(5) Uani 1 1 d . . . . .
H39 H 0.7000 0.2737 1.0586 0.050 Uiso 1 1 calc R . . . .
C40 C 0.5411(2) 0.27818(11) 0.99990(19) 0.0436(6) Uani 1 1 d . . . . .
H40 H 0.5215 0.2523 1.0457 0.052 Uiso 1 1 calc R . . . .
C41 C 0.4636(2) 0.30342(12) 0.92567(19) 0.0436(6) Uani 1 1 d . . . . .
H41 H 0.3906 0.2942 0.9199 0.052 Uiso 1 1 calc R . . . .
C42 C 0.49136(17) 0.34197(11) 0.85974(17) 0.0362(5) Uani 1 1 d . . . . .
H42 H 0.4373 0.3602 0.8100 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3531(5) . ?
Cu1 S1 2.3735(6) . ?
Cu1 P1 2.2779(5) . ?
Cu1 P2 2.2634(5) . ?
S1 C1 1.695(2) . ?
P1 C7 1.8288(19) . ?
P1 C13 1.8361(19) . ?
P1 C19 1.829(2) . ?
P2 C25 1.832(2) . ?
P2 C31 1.8277(19) . ?
P2 C37 1.8338(19) . ?
N1 H1 0.8800 . ?
N1 C1 1.326(3) . ?
N1 C2 1.459(3) . ?
N2 C1 1.337(3) . ?
N2 C3 1.459(3) . ?
N2 C4 1.445(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.576(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.466(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.399(3) . ?
C7 C12 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 C18 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 C24 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 C30 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(3) . ?
C31 C36 1.395(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(3) . ?
C37 C42 1.391(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(3) . ?
C42 H42 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
Cl1 Cu1 S1 108.55(2) . . ?
P1 Cu1 Cl1 109.90(2) . . ?
P1 Cu1 S1 102.62(2) . . ?
P2 Cu1 Cl1 102.66(2) . . ?
P2 Cu1 S1 109.12(2) . . ?
P2 Cu1 P1 123.50(2) . . ?
C1 S1 Cu1 109.02(8) . . ?
C7 P1 Cu1 114.03(7) . . ?
C7 P1 C13 102.69(9) . . ?
C13 P1 Cu1 115.84(6) . . ?
C19 P1 Cu1 117.37(6) . . ?
C19 P1 C7 102.50(9) . . ?
C19 P1 C13 102.38(9) . . ?
C25 P2 Cu1 114.03(6) . . ?
C25 P2 C37 101.03(9) . . ?
C31 P2 Cu1 118.05(6) . . ?
C31 P2 C25 103.27(9) . . ?
C31 P2 C37 105.04(9) . . ?
C37 P2 Cu1 113.50(6) . . ?
C1 N1 H1 124.2 . . ?
C1 N1 C2 111.7(2) . . ?
C2 N1 H1 124.2 . . ?
C1 N2 C3 110.7(2) . . ?
C1 N2 C4 124.63(19) . . ?
C4 N2 C3 122.5(2) . . ?
N1 C1 S1 125.00(17) . . ?
N1 C1 N2 110.66(19) . . ?
N2 C1 S1 124.26(17) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
N1 C2 C3 102.8(2) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
N2 C3 C2 103.8(2) . . ?
N2 C3 H3A 111.0 . . ?
N2 C3 H3B 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
N2 C4 C5 108.7(2) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 113.2(3) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 122.75(17) . . ?
C12 C7 P1 117.78(15) . . ?
C12 C7 C8 119.44(19) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.1(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 122.65(16) . . ?
C14 C13 C18 118.87(19) . . ?
C18 C13 P1 118.47(16) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P1 118.00(15) . . ?
C24 C19 P1 123.62(16) . . ?
C24 C19 C20 118.4(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 P2 117.99(16) . . ?
C30 C25 P2 123.50(16) . . ?
C30 C25 C26 118.4(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.2(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P2 124.59(15) . . ?
C36 C31 P2 117.02(15) . . ?
C36 C31 C32 118.38(18) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 P2 118.97(15) . . ?
C38 C37 C42 118.97(19) . . ?
C42 C37 P2 122.00(16) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.5(2) . . ?
C41 C42 H42 119.8 . . ?

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 H1 Cl1 0.88 2.42 3.221(2) 152.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 -33.2(2) . . . . ?
Cu1 S1 C1 N2 150.48(17) . . . . ?
Cu1 P1 C7 C8 -145.50(16) . . . . ?
Cu1 P1 C7 C12 36.60(18) . . . . ?
Cu1 P1 C13 C14 -136.56(15) . . . . ?
Cu1 P1 C13 C18 41.95(19) . . . . ?
Cu1 P1 C19 C20 46.90(17) . . . . ?
Cu1 P1 C19 C24 -134.23(16) . . . . ?
Cu1 P2 C25 C26 67.55(16) . . . . ?
Cu1 P2 C25 C30 -109.32(16) . . . . ?
Cu1 P2 C31 C32 -140.68(17) . . . . ?
Cu1 P2 C31 C36 38.25(19) . . . . ?
Cu1 P2 C37 C38 20.59(18) . . . . ?
Cu1 P2 C37 C42 -156.51(16) . . . . ?
P1 C7 C8 C9 -176.09(17) . . . . ?
P1 C7 C12 C11 176.15(17) . . . . ?
P1 C13 C14 C15 177.59(16) . . . . ?
P1 C13 C18 C17 -178.0(2) . . . . ?
P1 C19 C20 C21 176.81(16) . . . . ?
P1 C19 C24 C23 -177.57(19) . . . . ?
P2 C25 C26 C27 -178.68(18) . . . . ?
P2 C25 C30 C29 176.65(16) . . . . ?
P2 C31 C32 C33 178.04(19) . . . . ?
P2 C31 C36 C35 -179.31(17) . . . . ?
P2 C37 C38 C39 -177.68(17) . . . . ?
P2 C37 C42 C41 175.96(18) . . . . ?
N1 C2 C3 N2 -5.5(3) . . . . ?
N2 C4 C5 C6 171.6(3) . . . . ?
C1 N1 C2 C3 5.3(3) . . . . ?
C1 N2 C3 C2 4.4(3) . . . . ?
C1 N2 C4 C5 -83.0(3) . . . . ?
C2 N1 C1 S1 -179.59(18) . . . . ?
C2 N1 C1 N2 -2.8(3) . . . . ?
C3 N2 C1 S1 175.65(19) . . . . ?
C3 N2 C1 N1 -1.2(3) . . . . ?
C3 N2 C4 C5 78.5(3) . . . . ?
C4 N2 C1 S1 -21.0(3) . . . . ?
C4 N2 C1 N1 162.2(2) . . . . ?
C4 N2 C3 C2 -159.4(2) . . . . ?
C7 P1 C13 C14 98.49(17) . . . . ?
C7 P1 C13 C18 -83.00(19) . . . . ?
C7 P1 C19 C20 172.67(16) . . . . ?
C7 P1 C19 C24 -8.5(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C7 C12 C11 -1.8(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C12 C7 C8 C9 1.8(3) . . . . ?
C13 P1 C7 C8 -19.4(2) . . . . ?
C13 P1 C7 C12 162.73(16) . . . . ?
C13 P1 C19 C20 -81.13(16) . . . . ?
C13 P1 C19 C24 97.74(18) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C18 C13 C14 C15 -0.9(3) . . . . ?
C19 P1 C7 C8 86.59(19) . . . . ?
C19 P1 C7 C12 -91.31(17) . . . . ?
C19 P1 C13 C14 -7.56(18) . . . . ?
C19 P1 C13 C18 170.95(18) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C20 C19 C24 C23 1.3(3) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C24 C19 C20 C21 -2.1(3) . . . . ?
C25 P2 C31 C32 92.5(2) . . . . ?
C25 P2 C31 C36 -88.61(17) . . . . ?
C25 P2 C37 C38 143.09(16) . . . . ?
C25 P2 C37 C42 -34.01(19) . . . . ?
C25 C26 C27 C28 2.6(4) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C26 C27 C28 C29 -1.7(4) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C25 1.1(3) . . . . ?
C30 C25 C26 C27 -1.6(3) . . . . ?
C31 P2 C25 C26 -163.08(16) . . . . ?
C31 P2 C25 C30 20.04(19) . . . . ?
C31 P2 C37 C38 -109.78(17) . . . . ?
C31 P2 C37 C42 73.12(19) . . . . ?
C31 C32 C33 C34 1.7(4) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C36 C31 C32 C33 -0.9(3) . . . . ?
C37 P2 C25 C26 -54.56(17) . . . . ?
C37 P2 C25 C30 128.56(17) . . . . ?
C37 P2 C31 C32 -13.0(2) . . . . ?
C37 P2 C31 C36 165.91(16) . . . . ?
C37 C38 C39 C40 1.4(4) . . . . ?
C38 C37 C42 C41 -1.1(3) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C39 C40 C41 C42 -1.1(4) . . . . ?
C40 C41 C42 C37 1.9(4) . . . . ?
C42 C37 C38 C39 -0.5(3) . . . . ?

####################################################################### 
# 
# 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_tsl-430
_database_code_depnum_ccdc_archive 'CCDC 1814813'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H54 Br2 Cu2 N4 P2 S2'
_chemical_formula_sum            'C48 H54 Br2 Cu2 N4 P2 S2'
_chemical_formula_weight         1099.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H54 N4 S2 P2 Br2 Cu2'
_chemical_oxdiff_usercomment     "Lobana's TSL-430"
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4815(6)
_cell_length_b                   10.3547(6)
_cell_length_c                   13.2247(8)
_cell_angle_alpha                79.062(5)
_cell_angle_beta                 73.412(6)
_cell_angle_gamma                70.630(5)
_cell_volume                     1167.40(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.9040
_cell_measurement_theta_min      4.0320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13822
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.857
_diffrn_reflns_theta_min         3.153
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   43.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   63.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   64.00   98.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       25.9925 -178.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega   28.00   65.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00   62.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega    3.00   28.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -32.00   88.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000  150.0000 120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0660780000
_diffrn_orient_matrix_UB_12      0.0370994000
_diffrn_orient_matrix_UB_13      -0.0196552000
_diffrn_orient_matrix_UB_21      -0.0212661000
_diffrn_orient_matrix_UB_22      0.0485026000
_diffrn_orient_matrix_UB_23      0.0370741000
_diffrn_orient_matrix_UB_31      0.0430673000
_diffrn_orient_matrix_UB_32      0.0400286000
_diffrn_orient_matrix_UB_33      -0.0374982000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5909
_reflns_number_total             7700
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         7700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.032
_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)+(0.0344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), 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)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.15083(3) 0.33327(2) 0.54576(2) 0.01951(7) Uani 1 1 d . . . . .
Cu1 Cu 0.04022(3) 0.43409(3) 0.38729(2) 0.01941(8) Uani 1 1 d . . . . .
S1 S -0.12086(7) 0.32731(6) 0.35885(5) 0.02163(13) Uani 1 1 d . . . . .
P1 P 0.21759(7) 0.47565(6) 0.24262(5) 0.01457(12) Uani 1 1 d . . . . .
N1 N -0.0907(2) 0.16394(19) 0.54145(16) 0.0209(4) Uani 1 1 d . . . . .
H1 H -0.0033 0.1774 0.5400 0.025 Uiso 1 1 calc R . . . .
N2 N -0.2818(2) 0.15978(19) 0.48224(16) 0.0199(4) Uani 1 1 d . . . . .
C1 C -0.1664(3) 0.2132(2) 0.46516(18) 0.0166(4) Uani 1 1 d . . . . .
C2 C -0.1718(3) 0.0844(2) 0.6283(2) 0.0225(5) Uani 1 1 d . . . . .
H2A H -0.2260 0.1372 0.6903 0.027 Uiso 1 1 calc R . . . .
H2B H -0.1004 -0.0038 0.6505 0.027 Uiso 1 1 calc R . . . .
C3 C -0.2852(3) 0.0606(2) 0.5773(2) 0.0228(5) Uani 1 1 d . . . . .
H3A H -0.2513 -0.0349 0.5585 0.027 Uiso 1 1 calc R . . . .
H3B H -0.3896 0.0794 0.6251 0.027 Uiso 1 1 calc R . . . .
C4 C -0.3905(3) 0.1867(2) 0.4165(2) 0.0232(5) Uani 1 1 d . . . . .
H4A H -0.3771 0.2643 0.3618 0.028 Uiso 1 1 calc R . . . .
H4B H -0.4967 0.2148 0.4614 0.028 Uiso 1 1 calc R . . . .
C5 C -0.3707(3) 0.0634(2) 0.3623(2) 0.0247(5) Uani 1 1 d . . . . .
H5A H -0.4509 0.0870 0.3220 0.030 Uiso 1 1 calc R . . . .
H5B H -0.3863 -0.0137 0.4171 0.030 Uiso 1 1 calc R . . . .
C6 C -0.2133(3) 0.0164(3) 0.2872(2) 0.0326(6) Uani 1 1 d . . . . .
H6A H -0.1939 0.0941 0.2360 0.049 Uiso 1 1 calc GR . . . .
H6B H -0.2105 -0.0575 0.2494 0.049 Uiso 1 1 calc GR . . . .
H6C H -0.1341 -0.0176 0.3279 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.3508(3) 0.3174(2) 0.18793(18) 0.0160(4) Uani 1 1 d . . . . .
C8 C 0.5053(3) 0.3018(2) 0.13725(19) 0.0200(5) Uani 1 1 d . . . . .
H8 H 0.5476 0.3745 0.1332 0.024 Uiso 1 1 calc R . . . .
C9 C 0.5979(3) 0.1823(2) 0.09279(19) 0.0224(5) Uani 1 1 d . . . . .
H9 H 0.7030 0.1733 0.0585 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5378(3) 0.0757(2) 0.0981(2) 0.0243(5) Uani 1 1 d . . . . .
H10 H 0.6010 -0.0059 0.0665 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3854(3) 0.0881(2) 0.1496(2) 0.0263(6) Uani 1 1 d . . . . .
H11 H 0.3448 0.0141 0.1545 0.032 Uiso 1 1 calc R . . . .
C12 C 0.2917(3) 0.2080(2) 0.1942(2) 0.0217(5) Uani 1 1 d . . . . .
H12 H 0.1871 0.2160 0.2290 0.026 Uiso 1 1 calc R . . . .
C13 C 0.1426(3) 0.5722(2) 0.12875(19) 0.0190(5) Uani 1 1 d . . . . .
C14 C 0.0292(3) 0.6975(3) 0.1442(2) 0.0394(8) Uani 1 1 d . . . . .
H14 H -0.0074 0.7295 0.2124 0.047 Uiso 1 1 calc R . . . .
C15 C -0.0306(4) 0.7757(4) 0.0609(3) 0.0517(10) Uani 1 1 d . . . . .
H15 H -0.1070 0.8619 0.0722 0.062 Uiso 1 1 calc R . . . .
C16 C 0.0188(3) 0.7305(3) -0.0381(2) 0.0385(7) Uani 1 1 d . . . . .
H16 H -0.0238 0.7848 -0.0947 0.046 Uiso 1 1 calc R . . . .
C17 C 0.1303(3) 0.6061(3) -0.0549(2) 0.0315(6) Uani 1 1 d . . . . .
H17 H 0.1649 0.5741 -0.1231 0.038 Uiso 1 1 calc R . . . .
C18 C 0.1916(3) 0.5281(3) 0.0284(2) 0.0241(5) Uani 1 1 d . . . . .
H18 H 0.2687 0.4425 0.0165 0.029 Uiso 1 1 calc R . . . .
C19 C 0.3486(2) 0.5661(2) 0.25234(18) 0.0154(4) Uani 1 1 d . . . . .
C20 C 0.3914(3) 0.5480(2) 0.3475(2) 0.0199(5) Uani 1 1 d . . . . .
H20 H 0.3431 0.4985 0.4080 0.024 Uiso 1 1 calc R . . . .
C21 C 0.5040(3) 0.6015(2) 0.3552(2) 0.0250(5) Uani 1 1 d . . . . .
H21 H 0.5332 0.5877 0.4203 0.030 Uiso 1 1 calc R . . . .
C22 C 0.5737(3) 0.6752(2) 0.2672(2) 0.0266(6) Uani 1 1 d . . . . .
H22 H 0.6522 0.7104 0.2716 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5285(3) 0.6970(2) 0.1740(2) 0.0262(6) Uani 1 1 d . . . . .
H23 H 0.5734 0.7504 0.1147 0.031 Uiso 1 1 calc R . . . .
C24 C 0.4185(3) 0.6421(2) 0.1653(2) 0.0218(5) Uani 1 1 d . . . . .
H24 H 0.3903 0.6562 0.0998 0.026 Uiso 1 1 calc R . . . .


_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 2.5061(4) . ?
Br1 Cu1 2.6205(4) 2_566 ?
Cu1 Br1 2.6206(4) 2_566 ?
Cu1 S1 2.3027(7) . ?
Cu1 P1 2.2370(6) . ?
S1 C1 1.709(2) . ?
P1 C7 1.832(2) . ?
P1 C13 1.828(2) . ?
P1 C19 1.829(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.330(3) . ?
N1 C2 1.465(3) . ?
N2 C1 1.330(3) . ?
N2 C3 1.464(3) . ?
N2 C4 1.457(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.514(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.518(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.395(3) . ?
C7 C12 1.401(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 C18 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 C24 1.397(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C24 H24 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
Cu1 Br1 Cu1 80.090(14) . 2_566 ?
Br1 Cu1 Br1 99.910(14) . 2_566 ?
S1 Cu1 Br1 102.78(2) . 2_566 ?
S1 Cu1 Br1 115.487(19) . . ?
P1 Cu1 Br1 112.49(2) . . ?
P1 Cu1 Br1 110.014(19) . 2_566 ?
P1 Cu1 S1 114.48(3) . . ?
C1 S1 Cu1 111.10(9) . . ?
C7 P1 Cu1 112.48(7) . . ?
C13 P1 Cu1 115.36(8) . . ?
C13 P1 C7 102.18(11) . . ?
C13 P1 C19 103.01(10) . . ?
C19 P1 Cu1 119.25(8) . . ?
C19 P1 C7 102.41(10) . . ?
C1 N1 H1 124.4 . . ?
C1 N1 C2 111.3(2) . . ?
C2 N1 H1 124.4 . . ?
C1 N2 C3 110.9(2) . . ?
C1 N2 C4 127.3(2) . . ?
C4 N2 C3 121.79(19) . . ?
N1 C1 S1 125.04(17) . . ?
N1 C1 N2 110.47(19) . . ?
N2 C1 S1 124.49(19) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
N1 C2 C3 101.9(2) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
N2 C3 C2 102.95(18) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
N2 C4 C5 113.1(2) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 113.0(2) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 123.81(17) . . ?
C8 C7 C12 118.4(2) . . ?
C12 C7 P1 117.72(17) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 117.7(2) . . ?
C18 C13 P1 124.13(19) . . ?
C18 C13 C14 118.2(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 P1 118.64(16) . . ?
C20 C19 C24 118.5(2) . . ?
C24 C19 P1 122.57(19) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(2) . . ?
C23 C24 H24 119.8 . . ?

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 H1 Br1 0.88 2.53 3.332(2) 151.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 -16.6(2) . . . . ?
Cu1 S1 C1 N2 164.31(18) . . . . ?
Cu1 P1 C7 C8 -147.21(18) . . . . ?
Cu1 P1 C7 C12 35.3(2) . . . . ?
Cu1 P1 C13 C14 54.1(2) . . . . ?
Cu1 P1 C13 C18 -125.7(2) . . . . ?
Cu1 P1 C19 C20 31.7(2) . . . . ?
Cu1 P1 C19 C24 -154.48(17) . . . . ?
P1 C7 C8 C9 -176.60(19) . . . . ?
P1 C7 C12 C11 177.0(2) . . . . ?
P1 C13 C14 C15 179.3(3) . . . . ?
P1 C13 C18 C17 -179.9(2) . . . . ?
P1 C19 C20 C21 172.54(19) . . . . ?
P1 C19 C24 C23 -173.39(19) . . . . ?
N1 C2 C3 N2 -15.0(2) . . . . ?
N2 C4 C5 C6 -61.4(3) . . . . ?
C1 N1 C2 C3 15.2(3) . . . . ?
C1 N2 C3 C2 11.2(3) . . . . ?
C1 N2 C4 C5 111.8(3) . . . . ?
C2 N1 C1 S1 171.84(17) . . . . ?
C2 N1 C1 N2 -9.0(3) . . . . ?
C3 N2 C1 S1 177.23(17) . . . . ?
C3 N2 C1 N1 -1.9(3) . . . . ?
C3 N2 C4 C5 -65.5(3) . . . . ?
C4 N2 C1 S1 -0.3(4) . . . . ?
C4 N2 C1 N1 -179.4(2) . . . . ?
C4 N2 C3 C2 -171.1(2) . . . . ?
C7 P1 C13 C14 176.5(2) . . . . ?
C7 P1 C13 C18 -3.4(2) . . . . ?
C7 P1 C19 C20 -93.22(19) . . . . ?
C7 P1 C19 C24 80.6(2) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C7 C12 C11 -0.7(4) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C11 C12 C7 -0.4(4) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
C13 P1 C7 C8 88.5(2) . . . . ?
C13 P1 C7 C12 -89.0(2) . . . . ?
C13 P1 C19 C20 160.97(18) . . . . ?
C13 P1 C19 C24 -25.2(2) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C18 C13 C14 C15 -0.8(5) . . . . ?
C19 P1 C7 C8 -18.0(2) . . . . ?
C19 P1 C7 C12 164.52(19) . . . . ?
C19 P1 C13 C14 -77.5(2) . . . . ?
C19 P1 C13 C18 102.6(2) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C21 C22 C23 C24 -2.4(4) . . . . ?
C22 C23 C24 C19 1.5(4) . . . . ?
C24 C19 C20 C21 -1.6(3) . . . . ?

####################################################################### 
# 
# 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_tsl-431
_database_code_depnum_ccdc_archive 'CCDC 1814815'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H50 Br2 Cu2 N4 P2 S2'
_chemical_formula_sum            'C54 H50 Br2 Cu2 N4 P2 S2'
_chemical_formula_weight         1167.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H58 N4 S2 P2 Br2 Cu2'
_chemical_oxdiff_usercomment     "Lobana's TSL-431"
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.5137(3)
_cell_length_b                   20.7529(6)
_cell_length_c                   11.7654(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.798(3)
_cell_angle_gamma                90
_cell_volume                     2493.00(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4850
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3020
_cell_measurement_theta_min      3.6860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.789
_diffrn_reflns_theta_min         3.052
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   89.00   1.0000    4.8500
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000   30.0000 121

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   65.00   1.0000    4.8500
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   22.00   1.0000    4.8500
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -63.00  -37.00   1.0000    4.8500
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -57.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   64.00   94.00   1.0000    4.8500
omega____ theta____ kappa____ phi______ frames
    -       25.9925  178.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
  6 omega  -89.00  -62.00   1.0000    4.8500
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  147.0000   19.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0082695000
_diffrn_orient_matrix_UB_12      -0.0338898000
_diffrn_orient_matrix_UB_13      -0.0010772000
_diffrn_orient_matrix_UB_21      0.0658124000
_diffrn_orient_matrix_UB_22      0.0033721000
_diffrn_orient_matrix_UB_23      0.0324978000
_diffrn_orient_matrix_UB_31      -0.0207930000
_diffrn_orient_matrix_UB_32      -0.0027591000
_diffrn_orient_matrix_UB_33      0.0528639000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6208
_reflns_number_total             8252
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.036
_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)+(0.0399P)²+0.4269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.06629(2) 0.53864(2) 0.62858(2) 0.02428(7) Uani 1 1 d . . . . .
Cu1 Cu 0.02605(3) 0.43421(2) 0.56896(2) 0.02093(8) Uani 1 1 d . . . . .
S1 S -0.14850(6) 0.36342(3) 0.55135(5) 0.02268(12) Uani 1 1 d . . . . .
P1 P 0.20901(5) 0.40872(3) 0.70269(5) 0.01814(12) Uani 1 1 d . . . . .
N1 N -0.0649(2) 0.31426(11) 0.37247(16) 0.0275(4) Uani 1 1 d . . . . .
H1 H -0.0114 0.3469 0.3728 0.033 Uiso 1 1 calc R . . . .
N2 N -0.2051(2) 0.25127(10) 0.42816(18) 0.0267(4) Uani 1 1 d . . . . .
C1 C -0.1405(2) 0.30812(11) 0.44792(18) 0.0202(4) Uani 1 1 d . . . . .
C2 C -0.0802(3) 0.26132(15) 0.2895(2) 0.0404(7) Uani 1 1 d . . . . .
H2A H 0.0058 0.2437 0.2844 0.049 Uiso 1 1 calc R . . . .
H2B H -0.1294 0.2750 0.2106 0.049 Uiso 1 1 calc R . . . .
C3 C -0.1570(3) 0.21280(14) 0.3421(2) 0.0365(6) Uani 1 1 d . . . . .
H3A H -0.2306 0.1947 0.2818 0.044 Uiso 1 1 calc R . . . .
H3B H -0.1002 0.1771 0.3804 0.044 Uiso 1 1 calc R . . . .
C4 C -0.2851(2) 0.22292(12) 0.4969(2) 0.0279(5) Uani 1 1 d . . . . .
C5 C -0.2758(3) 0.15811(15) 0.5206(3) 0.0525(9) Uani 1 1 d . . . . .
H5 H -0.2189 0.1321 0.4882 0.063 Uiso 1 1 calc R . . . .
C6 C -0.3485(4) 0.13024(17) 0.5913(4) 0.0675(12) Uani 1 1 d . . . . .
H6 H -0.3384 0.0857 0.6099 0.081 Uiso 1 1 calc R . . . .
C7 C -0.4348(3) 0.16635(16) 0.6346(3) 0.0496(8) Uani 1 1 d . . . . .
H7 H -0.4842 0.1472 0.6836 0.060 Uiso 1 1 calc R . . . .
C8 C -0.4495(3) 0.23044(15) 0.6066(3) 0.0395(7) Uani 1 1 d . . . . .
H8 H -0.5109 0.2555 0.6352 0.047 Uiso 1 1 calc R . . . .
C9 C -0.3759(2) 0.25933(13) 0.5370(2) 0.0294(5) Uani 1 1 d . . . . .
H9 H -0.3877 0.3037 0.5171 0.035 Uiso 1 1 calc R . . . .
C10 C 0.2398(2) 0.32207(11) 0.71783(18) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.2968(3) 0.29203(13) 0.8235(2) 0.0311(6) Uani 1 1 d . . . . .
H11 H 0.3304 0.3174 0.8912 0.037 Uiso 1 1 calc R . . . .
C12 C 0.3049(3) 0.22551(13) 0.8309(2) 0.0353(6) Uani 1 1 d . . . . .
H12 H 0.3423 0.2055 0.9038 0.042 Uiso 1 1 calc R . . . .
C13 C 0.2590(3) 0.18824(13) 0.7329(2) 0.0343(6) Uani 1 1 d . . . . .
H13 H 0.2644 0.1426 0.7384 0.041 Uiso 1 1 calc R . . . .
C14 C 0.2053(3) 0.21712(14) 0.6271(2) 0.0338(6) Uani 1 1 d . . . . .
H14 H 0.1749 0.1914 0.5592 0.041 Uiso 1 1 calc R . . . .
C15 C 0.1954(2) 0.28377(13) 0.6194(2) 0.0264(5) Uani 1 1 d . . . . .
H15 H 0.1578 0.3034 0.5461 0.032 Uiso 1 1 calc R . . . .
C16 C 0.3596(2) 0.44501(12) 0.68173(18) 0.0205(4) Uani 1 1 d . . . . .
C17 C 0.3525(2) 0.50945(13) 0.64861(19) 0.0269(5) Uani 1 1 d . . . . .
H17 H 0.2718 0.5320 0.6379 0.032 Uiso 1 1 calc R . . . .
C18 C 0.4619(3) 0.54084(14) 0.6312(2) 0.0327(6) Uani 1 1 d . . . . .
H18 H 0.4565 0.5851 0.6097 0.039 Uiso 1 1 calc R . . . .
C19 C 0.5791(3) 0.50838(16) 0.6447(2) 0.0354(7) Uani 1 1 d . . . . .
H19 H 0.6539 0.5300 0.6316 0.043 Uiso 1 1 calc R . . . .
C20 C 0.5872(3) 0.44499(16) 0.6770(2) 0.0382(7) Uani 1 1 d . . . . .
H20 H 0.6681 0.4228 0.6860 0.046 Uiso 1 1 calc R . . . .
C21 C 0.4789(2) 0.41244(14) 0.6969(2) 0.0285(5) Uani 1 1 d . . . . .
H21 H 0.4859 0.3685 0.7205 0.034 Uiso 1 1 calc R . . . .
C22 C 0.2089(2) 0.43112(11) 0.85275(17) 0.0186(4) Uani 1 1 d . . . . .
C23 C 0.0914(2) 0.42483(12) 0.8869(2) 0.0246(5) Uani 1 1 d . . . . .
H23 H 0.0146 0.4113 0.8316 0.030 Uiso 1 1 calc R . . . .
C24 C 0.0859(3) 0.43815(13) 1.0010(2) 0.0280(5) Uani 1 1 d . . . . .
H24 H 0.0061 0.4325 1.0242 0.034 Uiso 1 1 calc R . . . .
C25 C 0.1961(3) 0.45965(12) 1.0812(2) 0.0287(5) Uani 1 1 d . . . . .
H25 H 0.1914 0.4698 1.1588 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3129(3) 0.46642(13) 1.0485(2) 0.0309(6) Uani 1 1 d . . . . .
H26 H 0.3887 0.4812 1.1036 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3196(2) 0.45161(12) 0.93458(19) 0.0258(5) Uani 1 1 d . . . . .
H27 H 0.4006 0.4556 0.9127 0.031 Uiso 1 1 calc R . . . .


_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 2.5233(3) 3_566 ?
Br1 Cu1 2.5409(4) . ?
Cu1 Br1 2.5233(3) 3_566 ?
Cu1 S1 2.3210(6) . ?
Cu1 P1 2.2387(6) . ?
S1 C1 1.689(2) . ?
P1 C10 1.828(2) . ?
P1 C16 1.822(2) . ?
P1 C22 1.826(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.332(3) . ?
N1 C2 1.453(3) . ?
N2 C1 1.353(3) . ?
N2 C3 1.471(3) . ?
N2 C4 1.426(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.512(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.372(4) . ?
C4 C9 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.365(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C15 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 C21 1.399(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 C27 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(3) . ?
C27 H27 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
Cu1 Br1 Cu1 77.125(12) 3_566 . ?
Br1 Cu1 Br1 102.874(12) 3_566 . ?
S1 Cu1 Br1 102.617(18) . . ?
S1 Cu1 Br1 111.215(18) . 3_566 ?
P1 Cu1 Br1 109.164(19) . . ?
P1 Cu1 Br1 113.290(18) . 3_566 ?
P1 Cu1 S1 116.21(3) . . ?
C1 S1 Cu1 108.69(8) . . ?
C10 P1 Cu1 113.79(7) . . ?
C16 P1 Cu1 115.83(8) . . ?
C16 P1 C10 106.27(11) . . ?
C16 P1 C22 103.09(10) . . ?
C22 P1 Cu1 114.89(7) . . ?
C22 P1 C10 101.37(10) . . ?
C1 N1 H1 123.6 . . ?
C1 N1 C2 112.8(2) . . ?
C2 N1 H1 123.6 . . ?
C1 N2 C3 110.52(19) . . ?
C1 N2 C4 127.02(19) . . ?
C4 N2 C3 120.9(2) . . ?
N1 C1 S1 123.72(18) . . ?
N1 C1 N2 108.90(19) . . ?
N2 C1 S1 127.37(16) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.31(19) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 103.0(2) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 N2 119.8(2) . . ?
C5 C4 C9 119.1(2) . . ?
C9 C4 N2 121.1(2) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 119.4(3) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 P1 123.79(18) . . ?
C15 C10 P1 117.67(17) . . ?
C15 C10 C11 118.4(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 P1 116.45(18) . . ?
C17 C16 C21 119.2(2) . . ?
C21 C16 P1 124.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 120.3 . . ?
C20 C21 C16 119.3(3) . . ?
C20 C21 H21 120.3 . . ?
C23 C22 P1 117.37(17) . . ?
C27 C22 P1 123.69(17) . . ?
C27 C22 C23 118.90(19) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.5(2) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?

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 H1 Br1 0.88 2.51 3.351(2) 159.4 3_566

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 C1 N1 -14.1(2) . . . . ?
Cu1 S1 C1 N2 164.72(19) . . . . ?
Cu1 P1 C10 C11 -145.11(19) . . . . ?
Cu1 P1 C10 C15 30.3(2) . . . . ?
Cu1 P1 C16 C17 42.08(19) . . . . ?
Cu1 P1 C16 C21 -137.98(17) . . . . ?
Cu1 P1 C22 C23 37.3(2) . . . . ?
Cu1 P1 C22 C27 -145.12(19) . . . . ?
P1 C10 C11 C12 173.3(2) . . . . ?
P1 C10 C15 C14 -174.4(2) . . . . ?
P1 C16 C17 C18 179.80(18) . . . . ?
P1 C16 C21 C20 179.25(18) . . . . ?
P1 C22 C23 C24 177.02(19) . . . . ?
P1 C22 C27 C26 -178.41(19) . . . . ?
N1 C2 C3 N2 14.9(3) . . . . ?
N2 C4 C5 C6 177.2(3) . . . . ?
N2 C4 C9 C8 -178.2(2) . . . . ?
C1 N1 C2 C3 -12.0(3) . . . . ?
C1 N2 C3 C2 -14.3(3) . . . . ?
C1 N2 C4 C5 -137.6(3) . . . . ?
C1 N2 C4 C9 44.7(4) . . . . ?
C2 N1 C1 S1 -177.6(2) . . . . ?
C2 N1 C1 N2 3.4(3) . . . . ?
C3 N2 C1 S1 -171.6(2) . . . . ?
C3 N2 C1 N1 7.4(3) . . . . ?
C3 N2 C4 C5 26.6(4) . . . . ?
C3 N2 C4 C9 -151.1(3) . . . . ?
C4 N2 C1 S1 -6.1(4) . . . . ?
C4 N2 C1 N1 172.9(2) . . . . ?
C4 N2 C3 C2 179.1(2) . . . . ?
C4 C5 C6 C7 2.8(7) . . . . ?
C5 C4 C9 C8 4.1(4) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C7 C8 C9 C4 -0.9(5) . . . . ?
C9 C4 C5 C6 -5.1(5) . . . . ?
C10 P1 C16 C17 169.54(17) . . . . ?
C10 P1 C16 C21 -10.5(2) . . . . ?
C10 P1 C22 C23 -85.90(19) . . . . ?
C10 P1 C22 C27 91.7(2) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C11 C10 C15 C14 1.3(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C13 C14 C15 C10 0.3(4) . . . . ?
C15 C10 C11 C12 -2.1(4) . . . . ?
C16 P1 C10 C11 86.2(2) . . . . ?
C16 P1 C10 C15 -98.36(19) . . . . ?
C16 P1 C22 C23 164.21(18) . . . . ?
C16 P1 C22 C27 -18.2(2) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C16 C21 C20 -0.8(3) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C16 1.0(4) . . . . ?
C21 C16 C17 C18 -0.1(3) . . . . ?
C22 P1 C10 C11 -21.2(2) . . . . ?
C22 P1 C10 C15 154.22(18) . . . . ?
C22 P1 C16 C17 -84.27(18) . . . . ?
C22 P1 C16 C21 95.7(2) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C23 C22 C27 C26 -0.8(4) . . . . ?
C23 C24 C25 C26 -1.6(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C22 1.2(4) . . . . ?
C27 C22 C23 C24 -0.7(4) . . . . ?

####################################################################### 
# 
# 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_tsl-439
_database_code_depnum_ccdc_archive 'CCDC 1814807'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2017-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H44 Cl Cu N2 P2 S'
_chemical_formula_sum            'C43 H44 Cl Cu N2 P2 S'
_chemical_formula_weight         781.79
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   13.0881(4)
_cell_length_b                   20.2471(5)
_cell_length_c                   15.2533(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.139(3)
_cell_angle_gamma                90
_cell_volume                     3901.77(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.2570
_cell_measurement_theta_min      3.7440
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171.net)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32675
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.756
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  Rigaku-OxfordDiffracti0on
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9625
_reflns_number_total             13050
_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       'CrysAlisPro, Agilent, 2014'
_computing_data_collection       'CrysAlisPro, Agilent, 2014'
_computing_data_reduction        'CrysAlisRed, Agilent, 2014'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         13050
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.033
_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)+(0.0350P)²+1.6986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
3. Same fragment restrains
{C2, C3, C4, C5, C6, C7} sigma for 1-2: 0.02, 1-3: 0.04
as
{C2A, C3A, C4A, C5A, C6A, C7A}
4. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB),
 C6A(H6AA,H6AB), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
5.c Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.20110(2) 0.37864(2) 0.23735(2) 0.02271(5) Uani 1 1 d . . . . .
Cl1 Cl 0.20600(4) 0.26305(2) 0.25537(4) 0.04066(12) Uani 1 1 d . . . . .
S1 S 0.08740(3) 0.40573(2) 0.09286(3) 0.03020(10) Uani 1 1 d . . . . .
P1 P 0.37063(3) 0.39909(2) 0.23526(3) 0.02044(8) Uani 1 1 d . . . . .
P2 P 0.12199(3) 0.42356(2) 0.34010(3) 0.02046(8) Uani 1 1 d . . . . .
N1 N -0.01009(18) 0.29122(10) 0.10434(15) 0.0466(5) Uani 1 1 d . . . . .
H1 H 0.041(2) 0.2775(13) 0.1392(17) 0.046(8) Uiso 1 1 d . . . . .
N2 N -0.10797(14) 0.36093(11) 0.01034(12) 0.0478(5) Uani 1 1 d . . . . .
C1 C -0.01412(15) 0.35088(11) 0.06936(12) 0.0329(4) Uani 1 1 d . . . . .
C2 C -0.1131(6) 0.2589(4) 0.0666(5) 0.0493(14) Uani 0.721(15) 1 d D U P A 1
H2A H -0.147905 0.248846 0.115348 0.059 Uiso 0.721(15) 1 calc R . P A 1
H2B H -0.103726 0.217165 0.035700 0.059 Uiso 0.721(15) 1 calc R . P A 1
C2A C -0.0928(17) 0.2411(9) 0.0803(16) 0.0493(14) Uani 0.279(15) 1 d D . P A 2
H2AA H -0.121025 0.227848 0.131873 0.059 Uiso 0.279(15) 1 calc R . P A 2
H2AB H -0.071535 0.201822 0.050660 0.059 Uiso 0.279(15) 1 calc R . P A 2
C3A C -0.1645(15) 0.2867(9) 0.0152(14) 0.0490(13) Uani 0.279(15) 1 d D . P A 2
H3AA H -0.230763 0.292805 0.034053 0.059 Uiso 0.279(15) 1 calc R . P A 2
H3AB H -0.183158 0.266535 -0.046091 0.059 Uiso 0.279(15) 1 calc R . P A 2
C4A C -0.1445(13) 0.4035(8) -0.0376(12) 0.0445(12) Uani 0.279(15) 1 d D . P A 2
H4AA H -0.179152 0.385043 -0.098130 0.053 Uiso 0.279(15) 1 calc R . P A 2
H4AB H -0.087135 0.433240 -0.044571 0.053 Uiso 0.279(15) 1 calc R . P A 2
C5A C -0.2237(15) 0.4429(10) -0.0051(13) 0.0549(15) Uani 0.279(15) 1 d D . P A
2
H5AA H -0.248252 0.479858 -0.047940 0.066 Uiso 0.279(15) 1 calc R . P A 2
H5AB H -0.285659 0.414523 -0.006408 0.066 Uiso 0.279(15) 1 calc R . P A 2
C6A C -0.1837(16) 0.4701(10) 0.0871(12) 0.0582(16) Uani 0.279(15) 1 d D . P A 2
H6AA H -0.114879 0.491787 0.091111 0.070 Uiso 0.279(15) 1 calc R . P A 2
H6AB H -0.170583 0.432957 0.130817 0.070 Uiso 0.279(15) 1 calc R . P A 2
C7A C -0.256(4) 0.520(3) 0.116(3) 0.098(3) Uani 0.279(15) 1 d D . P A 2
H7AA H -0.214345 0.557408 0.146416 0.147 Uiso 0.279(15) 1 calc GR . P A 2
H7AB H -0.291002 0.498515 0.158652 0.147 Uiso 0.279(15) 1 calc GR . P A 2
H7AC H -0.310085 0.535285 0.062857 0.147 Uiso 0.279(15) 1 calc GR . P A 2
C3 C -0.1788(5) 0.3076(4) -0.0008(5) 0.0490(13) Uani 0.721(15) 1 d D U P A 1
H3A H -0.196377 0.290118 -0.063578 0.059 Uiso 0.721(15) 1 calc R . P A 1
H3B H -0.244864 0.319730 0.015427 0.059 Uiso 0.721(15) 1 calc R . P A 1
C4 C -0.1456(4) 0.4271(4) -0.0380(4) 0.0445(12) Uani 0.721(15) 1 d D U P A 1
H4A H -0.082812 0.454666 -0.036917 0.053 Uiso 0.721(15) 1 calc R . P A 1
H4B H -0.181844 0.417916 -0.102379 0.053 Uiso 0.721(15) 1 calc R . P A 1
C5 C -0.2192(5) 0.4655(4) 0.0036(4) 0.0549(15) Uani 0.721(15) 1 d D U P A 1
H5A H -0.249752 0.502475 -0.037266 0.066 Uiso 0.721(15) 1 calc R . P A 1
H5B H -0.278196 0.436351 0.008607 0.066 Uiso 0.721(15) 1 calc R . P A 1
C6 C -0.1669(6) 0.4925(4) 0.0953(5) 0.0582(16) Uani 0.721(15) 1 d D U P A 1
H6A H -0.108201 0.521943 0.090321 0.070 Uiso 0.721(15) 1 calc R . P A 1
H6B H -0.136020 0.455607 0.136179 0.070 Uiso 0.721(15) 1 calc R . P A 1
C7 C -0.2427(13) 0.5311(10) 0.1371(9) 0.098(3) Uani 0.721(15) 1 d D U P A 1
H7A H -0.204807 0.546578 0.197770 0.147 Uiso 0.721(15) 1 calc GR . P A 1
H7B H -0.301353 0.502433 0.141795 0.147 Uiso 0.721(15) 1 calc GR . P A 1
H7C H -0.270699 0.569200 0.098580 0.147 Uiso 0.721(15) 1 calc GR . P A 1
C8 C 0.41505(13) 0.35474(8) 0.14727(11) 0.0236(3) Uani 1 1 d . . . . .
C9 C 0.34054(15) 0.32966(9) 0.07297(13) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.267265 0.335963 0.067774 0.037 Uiso 1 1 calc R . . . .
C10 C 0.37277(19) 0.29523(11) 0.00584(14) 0.0414(5) Uani 1 1 d . . . . .
H10 H 0.321395 0.278836 -0.045606 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4783(2) 0.28485(11) 0.01359(15) 0.0447(5) Uani 1 1 d . . . . .
H11 H 0.499869 0.260809 -0.031973 0.054 Uiso 1 1 calc R . . . .
C12 C 0.55280(18) 0.30933(12) 0.08754(15) 0.0454(5) Uani 1 1 d . . . . .
H12 H 0.625935 0.302114 0.093069 0.054 Uiso 1 1 calc R . . . .
C13 C 0.52120(15) 0.34459(11) 0.15408(14) 0.0368(4) Uani 1 1 d . . . . .
H13 H 0.572970 0.361831 0.204622 0.044 Uiso 1 1 calc R . . . .
C14 C 0.47066(13) 0.37279(9) 0.33743(11) 0.0242(3) Uani 1 1 d . . . . .
C15 C 0.48256(16) 0.30514(9) 0.35497(13) 0.0324(4) Uani 1 1 d . . . . .
H15 H 0.440243 0.274578 0.313787 0.039 Uiso 1 1 calc R . . . .
C16 C 0.55552(17) 0.28220(11) 0.43189(14) 0.0398(5) Uani 1 1 d . . . . .
H16 H 0.564146 0.236031 0.442286 0.048 Uiso 1 1 calc R . . . .
C17 C 0.61579(17) 0.32602(12) 0.49354(14) 0.0425(5) Uani 1 1 d . . . . .
H17 H 0.665242 0.310158 0.546554 0.051 Uiso 1 1 calc R . . . .
C18 C 0.60375(16) 0.39278(12) 0.47767(14) 0.0402(5) Uani 1 1 d . . . . .
H18 H 0.644434 0.423089 0.520328 0.048 Uiso 1 1 calc R . . . .
C19 C 0.53228(14) 0.41629(10) 0.39946(13) 0.0322(4) Uani 1 1 d . . . . .
H19 H 0.525712 0.462487 0.388562 0.039 Uiso 1 1 calc R . . . .
C20 C 0.40376(13) 0.48517(8) 0.22054(12) 0.0243(3) Uani 1 1 d . . . . .
C21 C 0.46699(16) 0.50660(9) 0.16592(14) 0.0353(4) Uani 1 1 d . . . . .
H21 H 0.500395 0.475182 0.136344 0.042 Uiso 1 1 calc R . . . .
C22 C 0.48180(17) 0.57373(10) 0.15417(16) 0.0414(5) Uani 1 1 d . . . . .
H22 H 0.524639 0.587879 0.116150 0.050 Uiso 1 1 calc R . . . .
C23 C 0.43482(16) 0.61961(10) 0.19722(15) 0.0395(5) Uani 1 1 d . . . . .
H23 H 0.444867 0.665388 0.188635 0.047 Uiso 1 1 calc R . . . .
C24 C 0.37301(16) 0.59938(9) 0.25297(15) 0.0372(4) Uani 1 1 d . . . . .
H24 H 0.341642 0.631084 0.283798 0.045 Uiso 1 1 calc R . . . .
C25 C 0.35699(14) 0.53260(9) 0.26371(13) 0.0303(4) Uani 1 1 d . . . . .
H25 H 0.313292 0.518863 0.301211 0.036 Uiso 1 1 calc R . . . .
C26 C 0.10718(13) 0.51346(8) 0.33796(11) 0.0234(3) Uani 1 1 d . . . . .
C27 C 0.07815(17) 0.54485(10) 0.25395(13) 0.0358(4) Uani 1 1 d . . . . .
H27 H 0.065839 0.519434 0.199842 0.043 Uiso 1 1 calc R . . . .
C28 C 0.0671(2) 0.61286(10) 0.24864(16) 0.0455(5) Uani 1 1 d . . . . .
H28 H 0.045892 0.633677 0.190913 0.055 Uiso 1 1 calc R . . . .
C29 C 0.08664(18) 0.65069(10) 0.32675(15) 0.0403(5) Uani 1 1 d . . . . .
H29 H 0.080287 0.697403 0.322796 0.048 Uiso 1 1 calc R . . . .
C30 C 0.11548(15) 0.62011(9) 0.41052(14) 0.0340(4) Uani 1 1 d . . . . .
H30 H 0.128788 0.645828 0.464409 0.041 Uiso 1 1 calc R . . . .
C31 C 0.12506(14) 0.55183(9) 0.41616(12) 0.0281(4) Uani 1 1 d . . . . .
H31 H 0.144017 0.531109 0.474033 0.034 Uiso 1 1 calc R . . . .
C32 C 0.18468(13) 0.40833(8) 0.46043(11) 0.0236(3) Uani 1 1 d . . . . .
C33 C 0.29335(14) 0.41803(9) 0.49166(13) 0.0310(4) Uani 1 1 d . . . . .
H33 H 0.333167 0.428804 0.449725 0.037 Uiso 1 1 calc R . . . .
C34 C 0.34423(16) 0.41220(10) 0.58304(15) 0.0389(5) Uani 1 1 d . . . . .
H34 H 0.418256 0.419862 0.603632 0.047 Uiso 1 1 calc R . . . .
C35 C 0.28717(18) 0.39519(11) 0.64454(14) 0.0408(5) Uani 1 1 d . . . . .
H35 H 0.321757 0.391448 0.707367 0.049 Uiso 1 1 calc R . . . .
C36 C 0.18005(18) 0.38376(12) 0.61392(14) 0.0443(5) Uani 1 1 d . . . . .
H36 H 0.140942 0.371240 0.655689 0.053 Uiso 1 1 calc R . . . .
C37 C 0.12887(16) 0.39039(11) 0.52250(13) 0.0350(4) Uani 1 1 d . . . . .
H37 H 0.054862 0.382571 0.502207 0.042 Uiso 1 1 calc R . . . .
C38 C -0.01343(13) 0.39464(9) 0.32825(11) 0.0240(3) Uani 1 1 d . . . . .
C39 C -0.09444(14) 0.43543(10) 0.33993(13) 0.0329(4) Uani 1 1 d . . . . .
H39 H -0.081553 0.481170 0.351677 0.040 Uiso 1 1 calc R . . . .
C40 C -0.19392(15) 0.40945(13) 0.33446(15) 0.0432(5) Uani 1 1 d . . . . .
H40 H -0.249081 0.437593 0.342008 0.052 Uiso 1 1 calc R . . . .
C41 C -0.21328(16) 0.34322(13) 0.31818(14) 0.0451(6) Uani 1 1 d . . . . .
H41 H -0.281033 0.325472 0.316198 0.054 Uiso 1 1 calc R . . . .
C42 C -0.13393(17) 0.30253(12) 0.30470(14) 0.0411(5) Uani 1 1 d . . . . .
H42 H -0.147691 0.256983 0.291962 0.049 Uiso 1 1 calc R . . . .
C43 C -0.03401(15) 0.32818(10) 0.30976(13) 0.0320(4) Uani 1 1 d . . . . .
H43 H 0.020365 0.300071 0.300520 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3553(5) . ?
Cu1 S1 2.3791(5) . ?
Cu1 P1 2.2654(5) . ?
Cu1 P2 2.2810(5) . ?
S1 C1 1.6966(19) . ?
P1 C8 1.8311(17) . ?
P1 C14 1.8332(17) . ?
P1 C20 1.8241(17) . ?
P2 C26 1.8299(17) . ?
P2 C32 1.8305(17) . ?
P2 C38 1.8302(17) . ?
N1 H1 0.79(2) . ?
N1 C1 1.316(3) . ?
N1 C2 1.474(7) . ?
N1 C2A 1.46(2) . ?
N2 C1 1.335(3) . ?
N2 C3A 1.685(17) . ?
N2 C4A 1.150(16) . ?
N2 C3 1.405(6) . ?
N2 C4 1.546(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.495(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.491(14) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.474(14) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.528(15) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.502(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.491(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.528(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.384(3) . ?
C8 C13 1.381(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 C19 1.387(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 C25 1.393(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(2) . ?
C26 C31 1.391(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(2) . ?
C32 C37 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(2) . ?
C38 C43 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(3) . ?
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
Cl1 Cu1 S1 109.18(2) . . ?
P1 Cu1 Cl1 100.737(18) . . ?
P1 Cu1 S1 108.830(17) . . ?
P1 Cu1 P2 123.974(17) . . ?
P2 Cu1 Cl1 108.627(19) . . ?
P2 Cu1 S1 104.966(18) . . ?
C1 S1 Cu1 108.10(7) . . ?
C8 P1 Cu1 114.86(6) . . ?
C8 P1 C14 100.82(8) . . ?
C14 P1 Cu1 114.81(5) . . ?
C20 P1 Cu1 116.20(6) . . ?
C20 P1 C8 104.31(8) . . ?
C20 P1 C14 104.01(8) . . ?
C26 P2 Cu1 116.70(5) . . ?
C26 P2 C32 101.72(8) . . ?
C26 P2 C38 102.77(8) . . ?
C32 P2 Cu1 117.18(6) . . ?
C38 P2 Cu1 113.97(6) . . ?
C38 P2 C32 102.36(7) . . ?
C1 N1 H1 122.2(19) . . ?
C1 N1 C2 108.3(4) . . ?
C1 N1 C2A 126.0(8) . . ?
C2 N1 H1 130(2) . . ?
C2A N1 H1 112(2) . . ?
C1 N2 C3A 99.9(7) . . ?
C1 N2 C3 115.2(4) . . ?
C1 N2 C4 125.2(3) . . ?
C4A N2 C1 134.4(9) . . ?
C4A N2 C3A 125.5(10) . . ?
C3 N2 C4 119.4(3) . . ?
N1 C1 S1 124.67(17) . . ?
N1 C1 N2 110.22(19) . . ?
N2 C1 S1 125.06(17) . . ?
N1 C2 H2A 110.5 . . ?
N1 C2 H2B 110.5 . . ?
N1 C2 C3 106.0(5) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
N1 C2A H2AA 113.3 . . ?
N1 C2A H2AB 113.3 . . ?
N1 C2A C3A 91.9(12) . . ?
H2AA C2A H2AB 110.6 . . ?
C3A C2A H2AA 113.3 . . ?
C3A C2A H2AB 113.3 . . ?
N2 C3A H3AA 109.2 . . ?
N2 C3A H3AB 109.2 . . ?
C2A C3A N2 111.9(13) . . ?
C2A C3A H3AA 109.2 . . ?
C2A C3A H3AB 109.2 . . ?
H3AA C3A H3AB 107.9 . . ?
N2 C4A H4AA 108.8 . . ?
N2 C4A H4AB 108.8 . . ?
N2 C4A C5A 113.6(14) . . ?
H4AA C4A H4AB 107.7 . . ?
C5A C4A H4AA 108.8 . . ?
C5A C4A H4AB 108.8 . . ?
C4A C5A H5AA 108.7 . . ?
C4A C5A H5AB 108.7 . . ?
H5AA C5A H5AB 107.6 . . ?
C6A C5A C4A 114.4(15) . . ?
C6A C5A H5AA 108.7 . . ?
C6A C5A H5AB 108.7 . . ?
C5A C6A H6AA 108.4 . . ?
C5A C6A H6AB 108.4 . . ?
C5A C6A C7A 115.6(18) . . ?
H6AA C6A H6AB 107.4 . . ?
C7A C6A H6AA 108.4 . . ?
C7A C6A H6AB 108.4 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N2 C3 C2 100.2(5) . . ?
N2 C3 H3A 111.7 . . ?
N2 C3 H3B 111.7 . . ?
C2 C3 H3A 111.7 . . ?
C2 C3 H3B 111.7 . . ?
H3A C3 H3B 109.5 . . ?
N2 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 N2 114.0(4) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.5(5) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 113.0(6) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 119.29(13) . . ?
C13 C8 P1 121.57(14) . . ?
C13 C8 C9 119.12(16) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.12(18) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.85(18) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.47(19) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 117.83(13) . . ?
C19 C14 P1 123.69(14) . . ?
C19 C14 C15 118.45(17) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.58(18) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.53(19) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.46(19) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.53(19) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P1 124.79(14) . . ?
C21 C20 C25 118.20(16) . . ?
C25 C20 P1 116.91(13) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.51(19) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.13(18) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.60(19) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.23(18) . . ?
C24 C25 H25 119.4 . . ?
C27 C26 P2 118.23(13) . . ?
C31 C26 P2 123.16(13) . . ?
C31 C26 C27 118.61(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.49(19) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.49(19) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.55(18) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.14(18) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.70(17) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 P2 118.04(13) . . ?
C37 C32 P2 123.41(13) . . ?
C37 C32 C33 118.49(17) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.86(18) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.01(18) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.54(19) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.64(18) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 P2 123.24(14) . . ?
C43 C38 P2 117.52(13) . . ?
C43 C38 C39 119.20(16) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.86(18) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 120.23(19) . . ?
C38 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?

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 H1 Cl1 0.79(2) 2.43(3) 3.198(2) 166(3) .
C3 H3A Cl1 0.99 2.93 3.902(6) 167.8 4_565
C4 H4A S1 0.99 2.95 3.616(7) 125.6 3_565
C9 H9 S1 0.95 2.86 3.737(2) 154.8 .
C15 H15 Cl1 0.95 2.97 3.642(2) 128.9 .
C24 H24 Cl1 0.95 2.77 3.464(2) 130.3 2
C27 H27 S1 0.95 2.88 3.761(2) 155.0 .
C43 H43 Cl1 0.95 2.80 3.695(2) 158.5 .

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
Cu1 S1 C1 N1 -24.19(19) . . . . ?
Cu1 S1 C1 N2 158.51(16) . . . . ?
Cu1 P1 C8 C9 19.84(16) . . . . ?
Cu1 P1 C8 C13 -158.90(14) . . . . ?
Cu1 P1 C14 C15 66.72(14) . . . . ?
Cu1 P1 C14 C19 -111.02(14) . . . . ?
Cu1 P1 C20 C21 -138.65(15) . . . . ?
Cu1 P1 C20 C25 37.67(15) . . . . ?
Cu1 P2 C26 C27 40.41(16) . . . . ?
Cu1 P2 C26 C31 -138.62(13) . . . . ?
Cu1 P2 C32 C33 47.53(15) . . . . ?
Cu1 P2 C32 C37 -135.29(15) . . . . ?
Cu1 P2 C38 C39 -141.68(13) . . . . ?
Cu1 P2 C38 C43 40.58(15) . . . . ?
P1 C8 C9 C10 -179.35(15) . . . . ?
P1 C8 C13 C12 178.36(17) . . . . ?
P1 C14 C15 C16 -178.89(15) . . . . ?
P1 C14 C19 C18 177.30(15) . . . . ?
P1 C20 C21 C22 175.54(16) . . . . ?
P1 C20 C25 C24 -176.76(15) . . . . ?
P2 C26 C27 C28 -179.26(17) . . . . ?
P2 C26 C31 C30 178.19(14) . . . . ?
P2 C32 C33 C34 175.11(15) . . . . ?
P2 C32 C37 C36 -175.75(17) . . . . ?
P2 C38 C39 C40 -176.72(15) . . . . ?
P2 C38 C43 C42 176.63(15) . . . . ?
N1 C2 C3 N2 -2.4(7) . . . . ?
N1 C2A C3A N2 0.7(19) . . . . ?
N2 C4A C5A C6A 55(2) . . . . ?
N2 C4 C5 C6 68.9(6) . . . . ?
C1 N1 C2 C3 2.7(6) . . . . ?
C1 N1 C2A C3A -2(2) . . . . ?
C1 N2 C3A C2A 0.5(18) . . . . ?
C1 N2 C4A C5A -105.5(13) . . . . ?
C1 N2 C3 C2 1.6(6) . . . . ?
C1 N2 C4 C5 -100.7(4) . . . . ?
C2 N1 C1 S1 -179.4(4) . . . . ?
C2 N1 C1 N2 -1.7(4) . . . . ?
C2A N1 C1 S1 -174.9(12) . . . . ?
C2A N1 C1 N2 2.8(13) . . . . ?
C3A N2 C1 S1 176.0(8) . . . . ?
C3A N2 C1 N1 -1.6(8) . . . . ?
C3A N2 C4A C5A 80.6(18) . . . . ?
C4A N2 C1 S1 1.1(12) . . . . ?
C4A N2 C1 N1 -176.6(12) . . . . ?
C4A N2 C3A C2A 176.1(16) . . . . ?
C4A C5A C6A C7A 170(3) . . . . ?
C3 N2 C1 S1 177.7(3) . . . . ?
C3 N2 C1 N1 0.0(4) . . . . ?
C3 N2 C4 C5 73.5(6) . . . . ?
C4 N2 C1 S1 -7.9(4) . . . . ?
C4 N2 C1 N1 174.4(3) . . . . ?
C4 N2 C3 C2 -173.2(5) . . . . ?
C4 C5 C6 C7 -179.7(10) . . . . ?
C8 P1 C14 C15 -57.32(15) . . . . ?
C8 P1 C14 C19 124.94(15) . . . . ?
C8 P1 C20 C21 -11.13(18) . . . . ?
C8 P1 C20 C25 165.19(14) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C9 C8 C13 C12 -0.4(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C8 0.7(3) . . . . ?
C13 C8 C9 C10 -0.6(3) . . . . ?
C14 P1 C8 C9 143.85(14) . . . . ?
C14 P1 C8 C13 -34.89(17) . . . . ?
C14 P1 C20 C21 94.13(17) . . . . ?
C14 P1 C20 C25 -89.55(14) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C15 C14 C19 C18 -0.4(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C14 1.4(3) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
C20 P1 C8 C9 -108.50(15) . . . . ?
C20 P1 C8 C13 72.76(17) . . . . ?
C20 P1 C14 C15 -165.20(14) . . . . ?
C20 P1 C14 C19 17.06(17) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C20 C25 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C24 C25 C20 1.2(3) . . . . ?
C25 C20 C21 C22 -0.7(3) . . . . ?
C26 P2 C32 C33 -80.96(15) . . . . ?
C26 P2 C32 C37 96.23(16) . . . . ?
C26 P2 C38 C39 -14.45(16) . . . . ?
C26 P2 C38 C43 167.81(14) . . . . ?
C26 C27 C28 C29 1.2(4) . . . . ?
C27 C26 C31 C30 -0.8(3) . . . . ?
C27 C28 C29 C30 -1.2(4) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C26 0.8(3) . . . . ?
C31 C26 C27 C28 -0.2(3) . . . . ?
C32 P2 C26 C27 169.20(15) . . . . ?
C32 P2 C26 C31 -9.82(16) . . . . ?
C32 P2 C38 C39 90.79(15) . . . . ?
C32 P2 C38 C43 -86.95(14) . . . . ?
C32 C33 C34 C35 1.3(3) . . . . ?
C33 C32 C37 C36 1.4(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C34 C35 C36 C37 -1.2(3) . . . . ?
C35 C36 C37 C32 0.3(3) . . . . ?
C37 C32 C33 C34 -2.2(3) . . . . ?
C38 P2 C26 C27 -85.07(15) . . . . ?
C38 P2 C26 C31 95.91(15) . . . . ?
C38 P2 C32 C33 172.98(14) . . . . ?
C38 P2 C32 C37 -9.83(18) . . . . ?
C38 C39 C40 C41 0.5(3) . . . . ?
C39 C38 C43 C42 -1.2(3) . . . . ?
C39 C40 C41 C42 -1.8(3) . . . . ?
C40 C41 C42 C43 1.6(3) . . . . ?
C41 C42 C43 C38 -0.1(3) . . . . ?
C43 C38 C39 C40 1.0(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_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_jpl-128
_database_code_depnum_ccdc_archive 'CCDC 1814809'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H35 Br Cu N4 P S2'
_chemical_formula_sum            'C36 H35 Br Cu N4 P S2'
_chemical_formula_weight         762.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H27 N4 S2 Cl Cu'
_chemical_oxdiff_usercomment     "Lobana's JPL-128"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9322(4)
_cell_length_b                   10.6993(4)
_cell_length_c                   17.6677(8)
_cell_angle_alpha                76.569(3)
_cell_angle_beta                 80.316(4)
_cell_angle_gamma                69.508(4)
_cell_volume                     1702.79(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4910
_cell_measurement_theta_min      5.1890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11854
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.418
_diffrn_reflns_theta_min         4.492
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -58.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -19.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -99.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega   61.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.1697 -178.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega   95.00  134.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega  117.00  146.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega  133.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  9 omega  103.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   89.00  169.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega   95.00  148.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.1697  178.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega   73.00  150.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega  100.00  158.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   62.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   47.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 18 omega   68.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   44.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
 20 omega   63.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 21 omega   44.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega   43.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -99.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   80.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.1697 -178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   57.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 25 omega   67.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 26 omega   42.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
 28 omega   41.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 29 omega  -94.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 30 omega -100.00  -47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 31 omega  -96.00  -38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 32 omega  -96.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -30.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1117669000
_diffrn_orient_matrix_UB_12      -0.0320303000
_diffrn_orient_matrix_UB_13      -0.0706333000
_diffrn_orient_matrix_UB_21      -0.1216568000
_diffrn_orient_matrix_UB_22      0.0623557000
_diffrn_orient_matrix_UB_23      -0.0548483000
_diffrn_orient_matrix_UB_31      0.0194519000
_diffrn_orient_matrix_UB_32      0.1399195000
_diffrn_orient_matrix_UB_33      -0.0106414000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6036
_reflns_number_total             6451
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0098(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.073
_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)+(0.0697P)²+0.3090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), 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)
;
_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 0.42224(3) 0.32955(2) 0.42370(2) 0.02227(11) Uani 1 1 d . . . . .
Cu1 Cu 0.40240(3) 0.28356(3) 0.29323(2) 0.01699(12) Uani 1 1 d . . . . .
S1 S 0.62562(6) 0.13621(6) 0.25043(3) 0.02628(16) Uani 1 1 d . . . . .
S2 S 0.39046(6) 0.47613(5) 0.19733(3) 0.01975(15) Uani 1 1 d . . . . .
P1 P 0.21875(6) 0.20656(5) 0.29537(3) 0.01442(14) Uani 1 1 d . . . . .
N1 N 0.6671(2) 0.0260(2) 0.40050(12) 0.0240(4) Uani 1 1 d . . . . .
H1 H 0.5884 0.0863 0.4173 0.029 Uiso 1 1 calc R . . . .
N2 N 0.8258(2) -0.0923(2) 0.31933(12) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.6080(2) 0.4830(2) 0.26712(13) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.6124 0.4065 0.3002 0.031 Uiso 1 1 calc R . . . .
N4 N 0.5476(2) 0.6462(2) 0.16526(12) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.7090(2) 0.0210(2) 0.32496(14) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.7670(3) -0.0805(3) 0.45192(15) 0.0275(5) Uani 1 1 d . . . . .
H2A H 0.7148 -0.1231 0.4975 0.033 Uiso 1 1 calc R . . . .
H2B H 0.8327 -0.0450 0.4704 0.033 Uiso 1 1 calc R . . . .
C3 C 0.8476(3) -0.1788(3) 0.39751(17) 0.0342(6) Uani 1 1 d . . . . .
H3A H 0.9514 -0.2182 0.4058 0.041 Uiso 1 1 calc R . . . .
H3B H 0.8065 -0.2533 0.4049 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8978(2) -0.1408(2) 0.25023(15) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.9472(3) -0.2802(3) 0.25170(19) 0.0317(6) Uani 1 1 d . . . . .
H5 H 0.9260 -0.3404 0.2972 0.038 Uiso 1 1 calc R . . . .
C6 C 1.0271(3) -0.3312(3) 0.1868(2) 0.0442(8) Uani 1 1 d . . . . .
H6 H 1.0601 -0.4262 0.1878 0.053 Uiso 1 1 calc R . . . .
C7 C 1.0587(3) -0.2441(4) 0.1210(2) 0.0499(9) Uani 1 1 d . . . . .
H7 H 1.1138 -0.2793 0.0767 0.060 Uiso 1 1 calc R . . . .
C8 C 1.0104(3) -0.1052(4) 0.11913(18) 0.0404(7) Uani 1 1 d . . . . .
H8 H 1.0328 -0.0457 0.0736 0.048 Uiso 1 1 calc R . . . .
C9 C 0.9289(3) -0.0525(3) 0.18396(15) 0.0268(5) Uani 1 1 d . . . . .
H9 H 0.8953 0.0427 0.1827 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5204(2) 0.5356(2) 0.21004(13) 0.0181(4) Uani 1 1 d . . . . .
C11 C 0.6958(3) 0.5671(3) 0.26847(15) 0.0275(5) Uani 1 1 d . . . . .
H11A H 0.7999 0.5141 0.2649 0.033 Uiso 1 1 calc R . . . .
H11B H 0.6699 0.6061 0.3166 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6579(4) 0.6780(4) 0.19605(19) 0.0471(9) Uani 1 1 d . . . . .
H12A H 0.6188 0.7693 0.2101 0.056 Uiso 1 1 calc R . . . .
H12B H 0.7434 0.6741 0.1575 0.056 Uiso 1 1 calc R . . . .
C13 C 0.4804(3) 0.7265(3) 0.09700(13) 0.0208(5) Uani 1 1 d . . . . .
C14 C 0.4171(3) 0.8651(3) 0.09212(16) 0.0309(6) Uani 1 1 d . . . . .
H14 H 0.4169 0.9063 0.1343 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3531(4) 0.9443(3) 0.02441(19) 0.0407(7) Uani 1 1 d . . . . .
H15 H 0.3091 1.0396 0.0207 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3536(3) 0.8849(3) -0.03663(17) 0.0377(7) Uani 1 1 d . . . . .
H16 H 0.3099 0.9391 -0.0824 0.045 Uiso 1 1 calc R . . . .
C17 C 0.4174(3) 0.7470(3) -0.03156(16) 0.0347(6) Uani 1 1 d . . . . .
H17 H 0.4172 0.7062 -0.0739 0.042 Uiso 1 1 calc R . . . .
C18 C 0.4820(3) 0.6670(3) 0.03485(15) 0.0293(6) Uani 1 1 d . . . . .
H18 H 0.5271 0.5720 0.0378 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1312(3) 0.2609(2) 0.20415(13) 0.0187(4) Uani 1 1 d . . . . .
C20 C 0.2183(3) 0.2776(3) 0.13435(15) 0.0295(6) Uani 1 1 d . . . . .
H20 H 0.3181 0.2622 0.1357 0.035 Uiso 1 1 calc R . . . .
C21 C 0.1605(4) 0.3163(3) 0.06315(17) 0.0429(8) Uani 1 1 d . . . . .
H21 H 0.2210 0.3262 0.0160 0.051 Uiso 1 1 calc R . . . .
C22 C 0.0143(4) 0.3407(3) 0.06055(19) 0.0451(8) Uani 1 1 d . . . . .
H22 H -0.0256 0.3680 0.0117 0.054 Uiso 1 1 calc R . . . .
C23 C -0.0735(4) 0.3248(3) 0.1300(2) 0.0410(7) Uani 1 1 d . . . . .
H23 H -0.1735 0.3412 0.1286 0.049 Uiso 1 1 calc R . . . .
C24 C -0.0151(3) 0.2852(3) 0.20107(16) 0.0284(5) Uani 1 1 d . . . . .
H24 H -0.0755 0.2746 0.2482 0.034 Uiso 1 1 calc R . . . .
C25 C 0.0654(2) 0.2592(2) 0.36747(13) 0.0172(4) Uani 1 1 d . . . . .
C26 C 0.0406(2) 0.3824(2) 0.39074(14) 0.0192(4) Uani 1 1 d . . . . .
H26 H 0.1068 0.4313 0.3724 0.023 Uiso 1 1 calc R . . . .
C27 C -0.0812(3) 0.4335(2) 0.44082(14) 0.0233(5) Uani 1 1 d . . . . .
H27 H -0.0970 0.5170 0.4565 0.028 Uiso 1 1 calc R . . . .
C28 C -0.1785(3) 0.3644(3) 0.46773(15) 0.0303(6) Uani 1 1 d . . . . .
H28 H -0.2626 0.4013 0.5005 0.036 Uiso 1 1 calc R . . . .
C29 C -0.1530(3) 0.2403(3) 0.44670(19) 0.0392(7) Uani 1 1 d . . . . .
H29 H -0.2187 0.1910 0.4662 0.047 Uiso 1 1 calc R . . . .
C30 C -0.0313(3) 0.1878(3) 0.39706(16) 0.0294(6) Uani 1 1 d . . . . .
H30 H -0.0142 0.1025 0.3833 0.035 Uiso 1 1 calc R . . . .
C31 C 0.2652(2) 0.0215(2) 0.31307(13) 0.0157(4) Uani 1 1 d . . . . .
C32 C 0.2090(3) -0.0458(2) 0.27463(15) 0.0238(5) Uani 1 1 d . . . . .
H32 H 0.1424 0.0050 0.2371 0.029 Uiso 1 1 calc R . . . .
C33 C 0.2492(3) -0.1871(3) 0.29051(16) 0.0264(5) Uani 1 1 d . . . . .
H33 H 0.2109 -0.2322 0.2634 0.032 Uiso 1 1 calc R . . . .
C34 C 0.3448(3) -0.2615(2) 0.34573(15) 0.0262(5) Uani 1 1 d . . . . .
H34 H 0.3704 -0.3577 0.3575 0.031 Uiso 1 1 calc R . . . .
C35 C 0.4033(3) -0.1961(3) 0.38395(14) 0.0264(5) Uani 1 1 d . . . . .
H35 H 0.4697 -0.2475 0.4215 0.032 Uiso 1 1 calc R . . . .
C36 C 0.3648(3) -0.0549(2) 0.36724(13) 0.0211(5) Uani 1 1 d . . . . .
H36 H 0.4064 -0.0103 0.3928 0.025 Uiso 1 1 calc R . . . .


_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 2.5183(4) . ?
Cu1 S1 2.3484(7) . ?
Cu1 S2 2.3247(6) . ?
Cu1 P1 2.2408(6) . ?
S1 C1 1.684(2) . ?
S2 C10 1.691(2) . ?
P1 C19 1.837(2) . ?
P1 C25 1.828(2) . ?
P1 C31 1.831(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.337(3) . ?
N1 C2 1.462(3) . ?
N2 C1 1.364(3) . ?
N2 C3 1.476(3) . ?
N2 C4 1.419(3) . ?
N3 H3 0.8800 . ?
N3 C10 1.334(3) . ?
N3 C11 1.461(3) . ?
N4 C10 1.348(3) . ?
N4 C12 1.469(3) . ?
N4 C13 1.423(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.514(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.392(4) . ?
C4 C9 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(4) . ?
C9 H9 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.381(4) . ?
C13 C18 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 C24 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 C30 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 C36 1.397(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(3) . ?
C36 H36 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
S1 Cu1 Br1 108.79(2) . . ?
S2 Cu1 Br1 109.83(2) . . ?
S2 Cu1 S1 99.74(2) . . ?
P1 Cu1 Br1 112.849(19) . . ?
P1 Cu1 S1 112.69(3) . . ?
P1 Cu1 S2 112.16(2) . . ?
C1 S1 Cu1 112.13(9) . . ?
C10 S2 Cu1 107.27(8) . . ?
C19 P1 Cu1 114.82(8) . . ?
C25 P1 Cu1 116.13(8) . . ?
C25 P1 C19 101.94(11) . . ?
C25 P1 C31 103.81(10) . . ?
C31 P1 Cu1 115.44(7) . . ?
C31 P1 C19 102.84(10) . . ?
C1 N1 H1 123.9 . . ?
C1 N1 C2 112.3(2) . . ?
C2 N1 H1 123.9 . . ?
C1 N2 C3 109.3(2) . . ?
C1 N2 C4 127.3(2) . . ?
C4 N2 C3 121.9(2) . . ?
C10 N3 H3 123.9 . . ?
C10 N3 C11 112.2(2) . . ?
C11 N3 H3 123.9 . . ?
C10 N4 C12 111.3(2) . . ?
C10 N4 C13 126.4(2) . . ?
C13 N4 C12 122.2(2) . . ?
N1 C1 S1 124.34(18) . . ?
N1 C1 N2 108.9(2) . . ?
N2 C1 S1 126.72(19) . . ?
N1 C2 H2A 111.5 . . ?
N1 C2 H2B 111.5 . . ?
N1 C2 C3 101.2(2) . . ?
H2A C2 H2B 109.4 . . ?
C3 C2 H2A 111.5 . . ?
C3 C2 H2B 111.5 . . ?
N2 C3 C2 102.9(2) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 N2 118.8(2) . . ?
C9 C4 N2 120.8(2) . . ?
C9 C4 C5 120.2(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 119.2(3) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N3 C10 S2 125.27(17) . . ?
N3 C10 N4 109.8(2) . . ?
N4 C10 S2 124.86(18) . . ?
N3 C11 H11A 111.2 . . ?
N3 C11 H11B 111.2 . . ?
N3 C11 C12 103.0(2) . . ?
H11A C11 H11B 109.1 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
N4 C12 C11 103.3(2) . . ?
N4 C12 H12A 111.1 . . ?
N4 C12 H12B 111.1 . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C14 C13 N4 119.4(2) . . ?
C14 C13 C18 120.1(2) . . ?
C18 C13 N4 120.4(2) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 P1 117.25(19) . . ?
C24 C19 P1 123.86(19) . . ?
C24 C19 C20 118.9(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 P1 117.34(17) . . ?
C30 C25 P1 123.92(18) . . ?
C30 C25 C26 118.6(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.7(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P1 123.53(18) . . ?
C32 C31 C36 118.9(2) . . ?
C36 C31 P1 117.53(17) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36 119.9 . . ?

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 H1 Br1 0.88 2.56 3.374(2) 153.5 .
N3 H3 Br1 0.88 2.81 3.471(2) 133.4 .

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
Cu1 S1 C1 N1 -10.8(2) . . . . ?
Cu1 S1 C1 N2 167.54(18) . . . . ?
Cu1 S2 C10 N3 -2.6(2) . . . . ?
Cu1 S2 C10 N4 179.71(19) . . . . ?
Cu1 P1 C19 C20 33.1(2) . . . . ?
Cu1 P1 C19 C24 -147.28(18) . . . . ?
Cu1 P1 C25 C26 27.3(2) . . . . ?
Cu1 P1 C25 C30 -156.1(2) . . . . ?
Cu1 P1 C31 C32 -140.10(18) . . . . ?
Cu1 P1 C31 C36 38.65(19) . . . . ?
P1 C19 C20 C21 179.0(2) . . . . ?
P1 C19 C24 C23 -179.4(2) . . . . ?
P1 C25 C26 C27 174.93(18) . . . . ?
P1 C25 C30 C29 -174.3(2) . . . . ?
P1 C31 C32 C33 179.74(19) . . . . ?
P1 C31 C36 C35 179.26(18) . . . . ?
N1 C2 C3 N2 22.0(3) . . . . ?
N2 C4 C5 C6 -175.3(2) . . . . ?
N2 C4 C9 C8 174.8(2) . . . . ?
N3 C11 C12 N4 2.8(3) . . . . ?
N4 C13 C14 C15 178.9(2) . . . . ?
N4 C13 C18 C17 -179.3(2) . . . . ?
C1 N1 C2 C3 -18.5(3) . . . . ?
C1 N2 C3 C2 -20.3(3) . . . . ?
C1 N2 C4 C5 -141.1(2) . . . . ?
C1 N2 C4 C9 43.9(3) . . . . ?
C2 N1 C1 S1 -174.98(17) . . . . ?
C2 N1 C1 N2 6.4(3) . . . . ?
C3 N2 C1 S1 -169.18(19) . . . . ?
C3 N2 C1 N1 9.4(3) . . . . ?
C3 N2 C4 C5 23.3(3) . . . . ?
C3 N2 C4 C9 -151.6(2) . . . . ?
C4 N2 C1 S1 -3.1(4) . . . . ?
C4 N2 C1 N1 175.4(2) . . . . ?
C4 N2 C3 C2 172.7(2) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C4 C9 C8 -0.1(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C4 0.4(4) . . . . ?
C9 C4 C5 C6 -0.3(4) . . . . ?
C10 N3 C11 C12 -5.1(3) . . . . ?
C10 N4 C12 C11 0.1(4) . . . . ?
C10 N4 C13 C14 126.4(3) . . . . ?
C10 N4 C13 C18 -55.6(3) . . . . ?
C11 N3 C10 S2 -172.56(19) . . . . ?
C11 N3 C10 N4 5.5(3) . . . . ?
C12 N4 C10 S2 174.6(2) . . . . ?
C12 N4 C10 N3 -3.4(3) . . . . ?
C12 N4 C13 C14 -52.9(4) . . . . ?
C12 N4 C13 C18 125.2(3) . . . . ?
C13 N4 C10 S2 -4.7(4) . . . . ?
C13 N4 C10 N3 177.3(2) . . . . ?
C13 N4 C12 C11 179.5(2) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C13 0.9(4) . . . . ?
C18 C13 C14 C15 0.8(4) . . . . ?
C19 P1 C25 C26 -98.25(19) . . . . ?
C19 P1 C25 C30 78.3(2) . . . . ?
C19 P1 C31 C32 -14.3(2) . . . . ?
C19 P1 C31 C36 164.47(17) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C24 C19 C20 C21 -0.6(4) . . . . ?
C25 P1 C19 C20 159.53(19) . . . . ?
C25 P1 C19 C24 -20.9(2) . . . . ?
C25 P1 C31 C32 91.6(2) . . . . ?
C25 P1 C31 C36 -89.60(18) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C25 C30 C29 2.2(4) . . . . ?
C26 C27 C28 C29 1.9(4) . . . . ?
C27 C28 C29 C30 -1.6(5) . . . . ?
C28 C29 C30 C25 -0.5(5) . . . . ?
C30 C25 C26 C27 -1.8(4) . . . . ?
C31 P1 C19 C20 -93.1(2) . . . . ?
C31 P1 C19 C24 86.5(2) . . . . ?
C31 P1 C25 C26 155.14(18) . . . . ?
C31 P1 C25 C30 -28.3(2) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C31 C36 C35 -1.9(3) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C34 C35 C36 C31 1.1(4) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id JPL-128
_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_jpl-195
_database_code_depnum_ccdc_archive 'CCDC 1814806'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Br Cu N2 P2 S'
_chemical_formula_sum            'C42 H42 Br Cu N2 P2 S'
_chemical_formula_weight         812.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H42 N2 S P2 Br Cu'
_chemical_oxdiff_usercomment     "Lobana's JPL-195"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   13.0009(2)
_cell_length_b                   20.8461(4)
_cell_length_c                   14.7070(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.105(2)
_cell_angle_gamma                90
_cell_volume                     3848.13(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4820
_cell_measurement_theta_min      3.0840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.311
_diffrn_reflns_theta_min         4.048
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  34.00   1.00    1.00    --  -33.50  57.00-120.00   54
  2  ω    -93.00 -15.00   1.00    1.00    --  -33.50 -77.00 120.00   78
  3  ω   -106.00 -61.00   1.00    1.00    --  -33.50-178.00  60.00   45
  4  ω   -103.00 -14.00   1.00    1.00    --  -33.50 -37.00-120.00   89
  5  ω     53.00 101.00   1.00    1.00    --   35.23-178.00-180.00   48
  6  ω     42.00 105.00   1.00    1.07    --  108.00-111.00-120.00   63
  7  ω     50.00 122.00   1.00    1.07    --  108.00 -61.00  60.00   72
  8  ω     95.00 176.00   1.00    1.07    --  108.00  45.00 120.00   81
  9  ω     90.00 141.00   1.00    1.07    --  108.00  61.00 150.00   51
 10  ω     44.00 107.00   1.00    1.07    --  108.00 -30.00 120.00   63
 11  ω     42.00 109.00   1.00    1.07    --  108.00 -94.00  90.00   67
 12  ω    116.00 168.00   1.00    1.07    --  108.00  45.00-120.00   52
 13  ω    143.00 169.00   1.00    1.07    --  108.00  61.00 -90.00   26
 14  ω     96.00 141.00   1.00    1.07    --  108.00  61.00 -90.00   45
 15  ω    110.00 172.00   1.00    1.07    --  108.00  77.00-180.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0683552000
_diffrn_orient_matrix_UB_12      0.0516902000
_diffrn_orient_matrix_UB_13      0.0310901000
_diffrn_orient_matrix_UB_21      -0.0288199000
_diffrn_orient_matrix_UB_22      -0.0480780000
_diffrn_orient_matrix_UB_23      0.0690923000
_diffrn_orient_matrix_UB_31      0.0977862000
_diffrn_orient_matrix_UB_32      0.0219517000
_diffrn_orient_matrix_UB_33      0.0775899000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6325
_reflns_number_total             7353
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.00023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.033
_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)+(0.0655P)²+1.0076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), 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),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.31321(2) 0.25936(2) 0.74831(2) 0.03879(11) Uani 1 1 d . . . . .
Cu1 Cu 0.31073(3) 0.37724(2) 0.77134(3) 0.02416(12) Uani 1 1 d . . . . .
S1 S 0.42953(5) 0.40556(3) 0.91755(5) 0.02940(16) Uani 1 1 d . . . . .
P1 P 0.38543(5) 0.42540(3) 0.66511(4) 0.02176(15) Uani 1 1 d . . . . .
P2 P 0.14087(5) 0.39503(3) 0.77895(4) 0.02291(15) Uani 1 1 d . . . . .
N1 N 0.5371(2) 0.29500(12) 0.91978(19) 0.0401(6) Uani 1 1 d . . . . .
H1 H 0.4814 0.2747 0.8889 0.048 Uiso 1 1 calc R . . . .
N2 N 0.63595(18) 0.37478(13) 0.98877(17) 0.0343(5) Uani 1 1 d . . . . .
C1 C 0.5385(2) 0.35693(14) 0.94160(18) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.6419(3) 0.26584(17) 0.9548(3) 0.0494(8) Uani 1 1 d . . . . .
H2A H 0.6660 0.2464 0.9040 0.059 Uiso 1 1 calc R . . . .
H2B H 0.6413 0.2335 1.0021 0.059 Uiso 1 1 calc R . . . .
C3 C 0.7109(3) 0.32186(17) 0.9967(3) 0.0565(10) Uani 1 1 d . . . . .
H3A H 0.7477 0.3137 1.0620 0.068 Uiso 1 1 calc R . . . .
H3B H 0.7632 0.3308 0.9618 0.068 Uiso 1 1 calc R . . . .
C4 C 0.6723(2) 0.44106(16) 0.9995(2) 0.0380(7) Uani 1 1 d . . . . .
H4A H 0.7311 0.4449 1.0555 0.046 Uiso 1 1 calc R . . . .
H4B H 0.6149 0.4684 1.0075 0.046 Uiso 1 1 calc R . . . .
C5 C 0.7087(3) 0.4635(2) 0.9125(3) 0.0572(10) Uani 1 1 d . . . . .
H5A H 0.7719 0.4397 0.9098 0.069 Uiso 1 1 calc R . . . .
H5B H 0.6532 0.4536 0.8560 0.069 Uiso 1 1 calc R . . . .
C6 C 0.7325(4) 0.5330(2) 0.9136(3) 0.0663(11) Uani 1 1 d . . . . .
H6A H 0.7599 0.5434 0.8608 0.099 Uiso 1 1 calc GR . . . .
H6B H 0.7845 0.5437 0.9710 0.099 Uiso 1 1 calc GR . . . .
H6C H 0.6684 0.5570 0.9097 0.099 Uiso 1 1 calc GR . . . .
C7 C 0.52528(19) 0.40435(14) 0.67640(17) 0.0256(5) Uani 1 1 d . . . . .
C8 C 0.5580(2) 0.34217(15) 0.70393(19) 0.0319(6) Uani 1 1 d . . . . .
H8 H 0.5106 0.3131 0.7188 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6626(3) 0.32372(17) 0.7091(2) 0.0419(8) Uani 1 1 d . . . . .
H9 H 0.6849 0.2823 0.7279 0.050 Uiso 1 1 calc R . . . .
C10 C 0.7330(2) 0.36647(19) 0.6866(2) 0.0456(8) Uani 1 1 d . . . . .
H10 H 0.8018 0.3533 0.6880 0.055 Uiso 1 1 calc R . . . .
C11 C 0.7018(2) 0.42841(18) 0.6621(2) 0.0419(8) Uani 1 1 d . . . . .
H11 H 0.7501 0.4576 0.6492 0.050 Uiso 1 1 calc R . . . .
C12 C 0.5982(2) 0.44736(16) 0.65672(19) 0.0333(6) Uani 1 1 d . . . . .
H12 H 0.5772 0.4893 0.6397 0.040 Uiso 1 1 calc R . . . .
C13 C 0.3222(2) 0.40930(12) 0.54054(18) 0.0249(5) Uani 1 1 d . . . . .
C14 C 0.3781(2) 0.39211(15) 0.4755(2) 0.0335(6) Uani 1 1 d . . . . .
H14 H 0.4517 0.3873 0.4949 0.040 Uiso 1 1 calc R . . . .
C15 C 0.3245(3) 0.38199(17) 0.3815(2) 0.0432(7) Uani 1 1 d . . . . .
H15 H 0.3624 0.3702 0.3386 0.052 Uiso 1 1 calc R . . . .
C16 C 0.2153(3) 0.38935(16) 0.3518(2) 0.0415(7) Uani 1 1 d . . . . .
H16 H 0.1797 0.3832 0.2888 0.050 Uiso 1 1 calc R . . . .
C17 C 0.1593(2) 0.40592(16) 0.4161(2) 0.0382(7) Uani 1 1 d . . . . .
H17 H 0.0858 0.4110 0.3963 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2116(2) 0.41504(14) 0.5096(2) 0.0332(6) Uani 1 1 d . . . . .
H18 H 0.1727 0.4251 0.5526 0.040 Uiso 1 1 calc R . . . .
C19 C 0.39099(19) 0.51320(12) 0.66922(19) 0.0248(5) Uani 1 1 d . . . . .
C20 C 0.3675(2) 0.55132(14) 0.5892(2) 0.0297(6) Uani 1 1 d . . . . .
H20 H 0.3483 0.5321 0.5302 0.036 Uiso 1 1 calc R . . . .
C21 C 0.3721(2) 0.61770(14) 0.5957(2) 0.0361(6) Uani 1 1 d . . . . .
H21 H 0.3559 0.6425 0.5413 0.043 Uiso 1 1 calc R . . . .
C22 C 0.4006(3) 0.64691(15) 0.6827(3) 0.0449(8) Uani 1 1 d . . . . .
H22 H 0.4033 0.6914 0.6872 0.054 Uiso 1 1 calc R . . . .
C23 C 0.4254(3) 0.60956(16) 0.7636(3) 0.0492(8) Uani 1 1 d . . . . .
H23 H 0.4454 0.6291 0.8224 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4206(3) 0.54334(15) 0.7572(2) 0.0387(7) Uani 1 1 d . . . . .
H24 H 0.4370 0.5187 0.8118 0.046 Uiso 1 1 calc R . . . .
C25 C 0.0231(2) 0.30784(15) 0.6503(2) 0.0371(6) Uani 1 1 d . . . . .
H25 H 0.0627 0.2772 0.6907 0.045 Uiso 1 1 calc R . . . .
C26 C -0.0504(2) 0.28850(18) 0.5685(2) 0.0432(8) Uani 1 1 d . . . . .
H26 H -0.0616 0.2450 0.5557 0.052 Uiso 1 1 calc R . . . .
C27 C -0.1071(2) 0.33315(19) 0.5060(2) 0.0458(8) Uani 1 1 d . . . . .
H27 H -0.1553 0.3200 0.4507 0.055 Uiso 1 1 calc R . . . .
C28 C -0.0915(2) 0.39765(18) 0.5265(2) 0.0416(7) Uani 1 1 d . . . . .
H28 H -0.1291 0.4280 0.4844 0.050 Uiso 1 1 calc R . . . .
C29 C -0.0204(2) 0.41756(15) 0.6094(2) 0.0325(6) Uani 1 1 d . . . . .
H29 H -0.0118 0.4611 0.6230 0.039 Uiso 1 1 calc R . . . .
C30 C 0.03830(19) 0.37278(14) 0.67237(18) 0.0269(5) Uani 1 1 d . . . . .
C31 C 0.10436(19) 0.47729(13) 0.79974(18) 0.0267(5) Uani 1 1 d . . . . .
C32 C 0.1460(2) 0.52587(14) 0.75464(19) 0.0303(6) Uani 1 1 d . . . . .
H32 H 0.1905 0.5151 0.7167 0.036 Uiso 1 1 calc R . . . .
C33 C 0.1224(2) 0.58981(14) 0.7652(2) 0.0374(7) Uani 1 1 d . . . . .
H33 H 0.1504 0.6215 0.7341 0.045 Uiso 1 1 calc R . . . .
C34 C 0.0569(3) 0.60629(16) 0.8223(2) 0.0430(7) Uani 1 1 d . . . . .
H34 H 0.0405 0.6491 0.8294 0.052 Uiso 1 1 calc R . . . .
C35 C 0.0163(3) 0.55927(17) 0.8684(3) 0.0466(8) Uani 1 1 d . . . . .
H35 H -0.0267 0.5706 0.9074 0.056 Uiso 1 1 calc R . . . .
C36 C 0.0387(2) 0.49498(16) 0.8575(2) 0.0382(7) Uani 1 1 d . . . . .
H36 H 0.0101 0.4636 0.8887 0.046 Uiso 1 1 calc R . . . .
C37 C 0.1023(2) 0.34718(13) 0.86932(19) 0.0268(5) Uani 1 1 d . . . . .
C38 C -0.0030(2) 0.33218(17) 0.8643(2) 0.0410(7) Uani 1 1 d . . . . .
H38 H -0.0571 0.3483 0.8151 0.049 Uiso 1 1 calc R . . . .
C39 C -0.0286(3) 0.29323(18) 0.9321(3) 0.0474(8) Uani 1 1 d . . . . .
H39 H -0.0991 0.2819 0.9268 0.057 Uiso 1 1 calc R . . . .
C40 C 0.0503(3) 0.27163(16) 1.0068(2) 0.0442(8) Uani 1 1 d . . . . .
H40 H 0.0331 0.2470 1.0534 0.053 Uiso 1 1 calc R . . . .
C41 C 0.1548(3) 0.28622(17) 1.0128(2) 0.0450(8) Uani 1 1 d . . . . .
H41 H 0.2083 0.2710 1.0632 0.054 Uiso 1 1 calc R . . . .
C42 C 0.1810(2) 0.32365(14) 0.9439(2) 0.0343(6) Uani 1 1 d . . . . .
H42 H 0.2521 0.3329 0.9481 0.041 Uiso 1 1 calc R . . . .


_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 2.4817(5) . ?
Cu1 S1 2.3721(7) . ?
Cu1 P1 2.2766(7) . ?
Cu1 P2 2.2706(7) . ?
S1 C1 1.703(3) . ?
P1 C7 1.835(2) . ?
P1 C13 1.833(3) . ?
P1 C19 1.832(3) . ?
P2 C30 1.833(3) . ?
P2 C31 1.826(3) . ?
P2 C37 1.833(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.329(4) . ?
N1 C2 1.458(4) . ?
N2 C1 1.329(4) . ?
N2 C3 1.457(4) . ?
N2 C4 1.456(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.504(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.548(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.481(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.391(4) . ?
C7 C12 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 C18 1.397(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(4) . ?
C19 C24 1.400(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C25 C30 1.394(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(4) . ?
C31 C32 1.395(4) . ?
C31 C36 1.402(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(4) . ?
C37 C42 1.381(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(4) . ?
C42 H42 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 Br1 109.98(2) . . ?
P1 Cu1 Br1 108.67(2) . . ?
P1 Cu1 S1 102.64(3) . . ?
P2 Cu1 Br1 102.46(2) . . ?
P2 Cu1 S1 109.06(3) . . ?
P2 Cu1 P1 123.78(3) . . ?
C1 S1 Cu1 110.49(10) . . ?
C7 P1 Cu1 114.97(9) . . ?
C13 P1 Cu1 116.42(8) . . ?
C13 P1 C7 102.83(11) . . ?
C19 P1 Cu1 115.99(8) . . ?
C19 P1 C7 101.90(12) . . ?
C19 P1 C13 102.68(12) . . ?
C30 P2 Cu1 114.62(8) . . ?
C31 P2 Cu1 117.40(9) . . ?
C31 P2 C30 102.58(12) . . ?
C31 P2 C37 104.92(12) . . ?
C37 P2 Cu1 113.59(9) . . ?
C37 P2 C30 101.94(12) . . ?
C1 N1 H1 124.2 . . ?
C1 N1 C2 111.6(3) . . ?
C2 N1 H1 124.2 . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C4 124.1(2) . . ?
C4 N2 C3 121.2(3) . . ?
N1 C1 S1 124.8(2) . . ?
N2 C1 S1 124.8(2) . . ?
N2 C1 N1 110.4(2) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
N1 C2 C3 102.9(3) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
N2 C3 C2 103.9(3) . . ?
N2 C3 H3A 111.0 . . ?
N2 C3 H3B 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
N2 C4 C5 111.0(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.3(3) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 118.0(2) . . ?
C12 C7 P1 122.7(2) . . ?
C12 C7 C8 119.2(2) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P1 123.8(2) . . ?
C14 C13 C18 118.5(3) . . ?
C18 C13 P1 117.7(2) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P1 123.1(2) . . ?
C20 C19 C24 118.3(3) . . ?
C24 C19 P1 118.6(2) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C30 120.5(3) . . ?
C30 C25 H25 119.7 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 P2 118.2(2) . . ?
C25 C30 C29 118.4(3) . . ?
C29 C30 P2 123.3(2) . . ?
C32 C31 P2 116.9(2) . . ?
C32 C31 C36 118.0(3) . . ?
C36 C31 P2 125.1(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C38 C37 P2 122.4(2) . . ?
C42 C37 P2 118.9(2) . . ?
C42 C37 C38 118.7(3) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.4(3) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?

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 H1 Br1 0.86 2.61 3.400(3) 153.7 .

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 C1 N1 -35.7(3) . . . . ?
Cu1 S1 C1 N2 147.6(2) . . . . ?
Cu1 P1 C7 C8 34.9(2) . . . . ?
Cu1 P1 C7 C12 -146.5(2) . . . . ?
Cu1 P1 C13 C14 -132.6(2) . . . . ?
Cu1 P1 C13 C18 47.7(2) . . . . ?
Cu1 P1 C19 C20 -137.68(19) . . . . ?
Cu1 P1 C19 C24 42.4(2) . . . . ?
Cu1 P2 C30 C25 69.1(2) . . . . ?
Cu1 P2 C30 C29 -106.7(2) . . . . ?
Cu1 P2 C31 C32 39.0(2) . . . . ?
Cu1 P2 C31 C36 -140.7(2) . . . . ?
Cu1 P2 C37 C38 -155.7(2) . . . . ?
Cu1 P2 C37 C42 22.5(3) . . . . ?
P1 C7 C8 C9 177.1(2) . . . . ?
P1 C7 C12 C11 -177.0(2) . . . . ?
P1 C13 C14 C15 -178.6(2) . . . . ?
P1 C13 C18 C17 177.6(2) . . . . ?
P1 C19 C20 C21 179.6(2) . . . . ?
P1 C19 C24 C23 -179.8(3) . . . . ?
P2 C31 C32 C33 179.5(2) . . . . ?
P2 C31 C36 C35 179.9(2) . . . . ?
P2 C37 C38 C39 177.0(3) . . . . ?
P2 C37 C42 C41 -178.8(3) . . . . ?
N1 C2 C3 N2 5.2(4) . . . . ?
N2 C4 C5 C6 172.1(3) . . . . ?
C1 N1 C2 C3 -3.8(4) . . . . ?
C1 N2 C3 C2 -5.4(4) . . . . ?
C1 N2 C4 C5 -83.1(4) . . . . ?
C2 N1 C1 S1 -176.5(2) . . . . ?
C2 N1 C1 N2 0.5(4) . . . . ?
C3 N2 C1 S1 -179.7(3) . . . . ?
C3 N2 C1 N1 3.2(4) . . . . ?
C3 N2 C4 C5 73.0(4) . . . . ?
C4 N2 C1 S1 -21.4(4) . . . . ?
C4 N2 C1 N1 161.6(3) . . . . ?
C4 N2 C3 C2 -164.5(3) . . . . ?
C7 P1 C13 C14 -6.0(3) . . . . ?
C7 P1 C13 C18 174.4(2) . . . . ?
C7 P1 C19 C20 96.7(2) . . . . ?
C7 P1 C19 C24 -83.2(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C7 C12 C11 1.5(4) . . . . ?
C8 C9 C10 C11 2.4(5) . . . . ?
C9 C10 C11 C12 -2.3(5) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C12 C7 C8 C9 -1.5(4) . . . . ?
C13 P1 C7 C8 -92.6(2) . . . . ?
C13 P1 C7 C12 86.0(2) . . . . ?
C13 P1 C19 C20 -9.6(2) . . . . ?
C13 P1 C19 C24 170.5(2) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C13 C18 C17 -2.1(4) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C13 1.7(5) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
C19 P1 C7 C8 161.2(2) . . . . ?
C19 P1 C7 C12 -20.2(3) . . . . ?
C19 P1 C13 C14 99.6(3) . . . . ?
C19 P1 C13 C18 -80.1(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C19 C24 C23 0.3(4) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C24 C19 C20 C21 -0.5(4) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C25 C30 P2 -177.4(2) . . . . ?
C26 C25 C30 C29 -1.4(4) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C27 C28 C29 C30 1.4(4) . . . . ?
C28 C29 C30 P2 175.4(2) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C30 P2 C31 C32 -87.7(2) . . . . ?
C30 P2 C31 C36 92.7(3) . . . . ?
C30 P2 C37 C38 -31.8(3) . . . . ?
C30 P2 C37 C42 146.4(2) . . . . ?
C30 C25 C26 C27 2.3(5) . . . . ?
C31 P2 C30 C25 -162.6(2) . . . . ?
C31 P2 C30 C29 21.7(2) . . . . ?
C31 P2 C37 C38 74.8(3) . . . . ?
C31 P2 C37 C42 -107.0(2) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C36 -1.0(5) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
C37 P2 C30 C25 -54.1(2) . . . . ?
C37 P2 C30 C29 130.1(2) . . . . ?
C37 P2 C31 C32 166.2(2) . . . . ?
C37 P2 C31 C36 -13.5(3) . . . . ?
C37 C38 C39 C40 2.7(6) . . . . ?
C38 C37 C42 C41 -0.6(5) . . . . ?
C38 C39 C40 C41 -2.5(6) . . . . ?
C39 C40 C41 C42 0.8(6) . . . . ?
C40 C41 C42 C37 0.8(5) . . . . ?
C42 C37 C38 C39 -1.2(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.737
####################################################################### 
# 
# 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_jpl-130-e
_database_code_depnum_ccdc_archive 'CCDC 1814811'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H50 Br2 Cu2 N4 P2 S2'
_chemical_formula_sum            'C46 H50 Br2 Cu2 N4 P2 S2'
_chemical_formula_weight         1071.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H35 N4 S2 P Br Cu'
_chemical_oxdiff_usercomment     "Lobana's JPL-130-E Recollect old way"
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1793(5)
_cell_length_b                   10.2484(7)
_cell_length_c                   13.4319(9)
_cell_angle_alpha                79.123(6)
_cell_angle_beta                 73.321(5)
_cell_angle_gamma                69.953(6)
_cell_volume                     1131.33(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8090
_cell_measurement_theta_min      3.6240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13541
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.882
_diffrn_reflns_theta_min         3.183
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   95.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000  -30.0000 127

#__ type_ start__ end____ width___ exp.time_
  2 omega    8.00   64.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00   42.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -57.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega  -22.00    3.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00   65.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -58.00   -3.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -77.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   63.00   93.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  178.0000 -180.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Agilent'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0142636000
_diffrn_orient_matrix_UB_12      0.0674952000
_diffrn_orient_matrix_UB_13      0.0139026000
_diffrn_orient_matrix_UB_21      0.0451634000
_diffrn_orient_matrix_UB_22      -0.0299482000
_diffrn_orient_matrix_UB_23      0.0380921000
_diffrn_orient_matrix_UB_31      0.0702855000
_diffrn_orient_matrix_UB_32      0.0055439000
_diffrn_orient_matrix_UB_33      -0.0377568000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6134
_reflns_number_total             7448
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         7448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.039
_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)+(0.0330P)²+0.1784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.34323(2) 0.16605(2) 0.45758(2) 0.01871(5) Uani 1 1 d . . . . .
Cu1 Cu 0.45953(3) 0.06775(2) 0.61335(2) 0.02001(6) Uani 1 1 d . . . . .
S1 S 0.62107(6) 0.18087(5) 0.63961(4) 0.02265(10) Uani 1 1 d . . . . .
P1 P 0.28044(5) 0.01914(5) 0.75633(3) 0.01525(9) Uani 1 1 d . . . . .
N1 N 0.7827(2) 0.35271(19) 0.51815(14) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.5959(2) 0.33665(18) 0.45476(12) 0.0242(3) Uani 1 1 d . . . . .
H2 H 0.5098 0.3178 0.4537 0.029 Uiso 1 1 calc R . . . .
C1 C 0.8049(3) 0.4525(3) 0.6647(2) 0.0440(6) Uani 1 1 d . . . . .
H1A H 0.7915 0.5441 0.6241 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.8754 0.4403 0.7106 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.7005 0.4463 0.7070 0.066 Uiso 1 1 calc GR . . . .
C2 C 0.8778(2) 0.3393(2) 0.5913(2) 0.0323(5) Uani 1 1 d . . . . .
H2A H 0.9857 0.3428 0.5517 0.039 Uiso 1 1 calc R . . . .
H2B H 0.8899 0.2472 0.6328 0.039 Uiso 1 1 calc R . . . .
C3 C 0.7862(3) 0.4516(2) 0.42302(17) 0.0286(4) Uani 1 1 d . . . . .
H3A H 0.8959 0.4347 0.3780 0.034 Uiso 1 1 calc R . . . .
H3B H 0.7443 0.5495 0.4404 0.034 Uiso 1 1 calc R . . . .
C4 C 0.6768(3) 0.4194(2) 0.37021(16) 0.0269(4) Uani 1 1 d . . . . .
H4A H 0.5996 0.5060 0.3467 0.032 Uiso 1 1 calc R . . . .
H4B H 0.7391 0.3651 0.3098 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6678(2) 0.2933(2) 0.53341(15) 0.0201(4) Uani 1 1 d . . . . .
C6 C 0.1472(2) 0.17751(19) 0.81771(13) 0.0171(3) Uani 1 1 d . . . . .
C7 C 0.2097(2) 0.2852(2) 0.81137(16) 0.0243(4) Uani 1 1 d . . . . .
H7 H 0.3178 0.2754 0.7754 0.029 Uiso 1 1 calc R . . . .
C8 C 0.1157(2) 0.4076(2) 0.85721(16) 0.0263(4) Uani 1 1 d . . . . .
H8 H 0.1602 0.4801 0.8532 0.032 Uiso 1 1 calc R . . . .
C9 C -0.0435(2) 0.4236(2) 0.90891(15) 0.0236(4) Uani 1 1 d . . . . .
H9 H -0.1081 0.5072 0.9398 0.028 Uiso 1 1 calc R . . . .
C10 C -0.1068(2) 0.3175(2) 0.91492(15) 0.0231(4) Uani 1 1 d . . . . .
H10 H -0.2151 0.3280 0.9505 0.028 Uiso 1 1 calc R . . . .
C11 C -0.0133(2) 0.1952(2) 0.86927(15) 0.0215(4) Uani 1 1 d . . . . .
H11 H -0.0586 0.1232 0.8731 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3676(2) -0.0930(2) 0.86153(14) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.3385(3) -0.0519(2) 0.96106(16) 0.0272(4) Uani 1 1 d . . . . .
H13 H 0.2685 0.0382 0.9775 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4119(3) -0.1431(3) 1.03594(18) 0.0387(6) Uani 1 1 d . . . . .
H14 H 0.3926 -0.1147 1.1031 0.046 Uiso 1 1 calc R . . . .
C15 C 0.5130(3) -0.2750(3) 1.0127(2) 0.0434(7) Uani 1 1 d . . . . .
H15 H 0.5620 -0.3372 1.0642 0.052 Uiso 1 1 calc R . . . .
C16 C 0.5426(3) -0.3163(3) 0.9148(2) 0.0401(6) Uani 1 1 d . . . . .
H16 H 0.6119 -0.4069 0.8990 0.048 Uiso 1 1 calc R . . . .
C17 C 0.4712(2) -0.2256(2) 0.83966(17) 0.0294(5) Uani 1 1 d . . . . .
H17 H 0.4932 -0.2542 0.7722 0.035 Uiso 1 1 calc R . . . .
C18 C 0.1407(2) -0.06640(19) 0.74675(13) 0.0162(3) Uani 1 1 d . . . . .
C19 C 0.0645(2) -0.1387(2) 0.83393(15) 0.0215(4) Uani 1 1 d . . . . .
H19 H 0.0924 -0.1514 0.8987 0.026 Uiso 1 1 calc R . . . .
C20 C -0.0521(2) -0.1919(2) 0.82588(16) 0.0255(4) Uani 1 1 d . . . . .
H20 H -0.1040 -0.2402 0.8853 0.031 Uiso 1 1 calc R . . . .
C21 C -0.0923(2) -0.1746(2) 0.73129(17) 0.0275(4) Uani 1 1 d . . . . .
H21 H -0.1729 -0.2096 0.7262 0.033 Uiso 1 1 calc R . . . .
C22 C -0.0149(2) -0.1060(2) 0.64394(16) 0.0249(4) Uani 1 1 d . . . . .
H22 H -0.0414 -0.0956 0.5789 0.030 Uiso 1 1 calc R . . . .
C23 C 0.1016(2) -0.0524(2) 0.65151(15) 0.0202(4) Uani 1 1 d . . . . .
H23 H 0.1546 -0.0060 0.5914 0.024 Uiso 1 1 calc R . . . .


_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 2.5063(3) . ?
Br1 Cu1 2.6123(4) 2_656 ?
Cu1 Br1 2.6124(4) 2_656 ?
Cu1 S1 2.3021(6) . ?
Cu1 P1 2.2421(5) . ?
S1 C5 1.707(2) . ?
P1 C6 1.8372(19) . ?
P1 C12 1.8342(19) . ?
P1 C18 1.8271(18) . ?
N1 C2 1.451(3) . ?
N1 C3 1.473(3) . ?
N1 C5 1.339(2) . ?
N2 H2 0.8800 . ?
N2 C4 1.464(2) . ?
N2 C5 1.331(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.511(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.532(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.388(3) . ?
C6 C11 1.401(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(3) . ?
C12 C17 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(2) . ?
C18 C23 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(3) . ?
C23 H23 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
Cu1 Br1 Cu1 82.263(11) . 2_656 ?
Br1 Cu1 Br1 97.738(11) . 2_656 ?
S1 Cu1 Br1 104.618(16) . 2_656 ?
S1 Cu1 Br1 115.173(16) . . ?
P1 Cu1 Br1 112.933(17) . . ?
P1 Cu1 Br1 108.956(17) . 2_656 ?
P1 Cu1 S1 115.31(2) . . ?
C5 S1 Cu1 111.28(7) . . ?
C6 P1 Cu1 111.77(6) . . ?
C12 P1 Cu1 114.52(6) . . ?
C12 P1 C6 103.83(9) . . ?
C18 P1 Cu1 120.18(6) . . ?
C18 P1 C6 102.73(8) . . ?
C18 P1 C12 101.90(8) . . ?
C2 N1 C3 122.65(17) . . ?
C5 N1 C2 125.65(18) . . ?
C5 N1 C3 111.16(17) . . ?
C4 N2 H2 123.9 . . ?
C5 N2 H2 123.9 . . ?
C5 N2 C4 112.11(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 112.84(19) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
N1 C3 C4 102.58(16) . . ?
H3A C3 H3B 109.2 . . ?
C4 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
N2 C4 C3 101.91(17) . . ?
N2 C4 H4A 111.4 . . ?
N2 C4 H4B 111.4 . . ?
C3 C4 H4A 111.4 . . ?
C3 C4 H4B 111.4 . . ?
H4A C4 H4B 109.3 . . ?
N1 C5 S1 124.27(16) . . ?
N2 C5 S1 125.86(14) . . ?
N2 C5 N1 109.86(17) . . ?
C7 C6 P1 117.75(14) . . ?
C7 C6 C11 118.75(17) . . ?
C11 C6 P1 123.50(14) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.71(18) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.04(19) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.58(18) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.57(18) . . ?
C11 C10 H10 119.7 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.33(18) . . ?
C10 C11 H11 119.8 . . ?
C13 C12 P1 123.84(16) . . ?
C17 C12 P1 117.50(15) . . ?
C17 C12 C13 118.65(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C19 C18 P1 121.84(14) . . ?
C23 C18 P1 119.02(13) . . ?
C23 C18 C19 119.03(17) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.29(18) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.06(18) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.11(18) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.10(19) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.38(17) . . ?
C22 C23 H23 119.8 . . ?

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
N2 H2 Br1 0.88 2.51 3.3380(17) 156.5 .

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
Cu1 S1 C5 N1 -166.71(15) . . . . ?
Cu1 S1 C5 N2 14.26(19) . . . . ?
Cu1 P1 C6 C7 -32.80(16) . . . . ?
Cu1 P1 C6 C11 146.60(14) . . . . ?
Cu1 P1 C12 C13 118.35(15) . . . . ?
Cu1 P1 C12 C17 -60.33(17) . . . . ?
Cu1 P1 C18 C19 158.89(13) . . . . ?
Cu1 P1 C18 C23 -25.01(17) . . . . ?
P1 C6 C7 C8 -179.28(16) . . . . ?
P1 C6 C11 C10 179.33(15) . . . . ?
P1 C12 C13 C14 -178.92(16) . . . . ?
P1 C12 C17 C16 179.67(18) . . . . ?
P1 C18 C19 C20 174.21(15) . . . . ?
P1 C18 C23 C22 -174.40(15) . . . . ?
N1 C3 C4 N2 14.5(2) . . . . ?
C2 N1 C3 C4 176.47(18) . . . . ?
C2 N1 C5 S1 -4.4(3) . . . . ?
C2 N1 C5 N2 174.77(19) . . . . ?
C3 N1 C2 C1 79.9(3) . . . . ?
C3 N1 C5 S1 -176.12(14) . . . . ?
C3 N1 C5 N2 3.0(2) . . . . ?
C4 N2 C5 S1 -173.20(15) . . . . ?
C4 N2 C5 N1 7.6(2) . . . . ?
C5 N1 C2 C1 -91.0(3) . . . . ?
C5 N1 C3 C4 -11.5(2) . . . . ?
C5 N2 C4 C3 -14.2(2) . . . . ?
C6 P1 C12 C13 -3.79(18) . . . . ?
C6 P1 C12 C17 177.52(15) . . . . ?
C6 P1 C18 C19 -76.28(17) . . . . ?
C6 P1 C18 C23 99.83(15) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C7 C6 C11 C10 -1.3(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C6 0.9(3) . . . . ?
C11 C6 C7 C8 1.3(3) . . . . ?
C12 P1 C6 C7 91.15(16) . . . . ?
C12 P1 C6 C11 -89.45(17) . . . . ?
C12 P1 C18 C19 31.06(18) . . . . ?
C12 P1 C18 C23 -152.83(15) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C12 C17 C16 0.9(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C12 -0.8(4) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
C18 P1 C6 C7 -162.98(15) . . . . ?
C18 P1 C6 C11 16.42(18) . . . . ?
C18 P1 C12 C13 -110.28(17) . . . . ?
C18 P1 C12 C17 71.03(16) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C18 C23 C22 1.8(3) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C23 C18 C19 C20 -1.9(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id 'JPL 130 E'
_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_tsl-436
_database_code_depnum_ccdc_archive 'CCDC 1814814'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H54 Cu2 I2 N4 P2 S2'
_chemical_formula_sum            'C48 H54 Cu2 I2 N4 P2 S2'
_chemical_formula_weight         1193.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H39 N4 S2 P I Cu'
_chemical_oxdiff_usercomment     "Lobana's TSL-436"
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'
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'
N N 0.0061 0.0033 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6418(12)
_cell_length_b                   10.5247(8)
_cell_length_c                   13.4048(12)
_cell_angle_alpha                79.580(7)
_cell_angle_beta                 72.802(9)
_cell_angle_gamma                70.907(9)
_cell_volume                     1222.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5085
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.4760
_cell_measurement_theta_min      3.6270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14548
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.853
_diffrn_reflns_theta_min         3.435
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050   57.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -49.0000   -2.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -15.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   61.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925 -178.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000 -150.0000 122

#__ type_ start__ end____ width___ exp.time_
  7 omega  -40.00    1.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega  -30.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000  120.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0713240000
_diffrn_orient_matrix_UB_12      0.0125303000
_diffrn_orient_matrix_UB_13      -0.0107029000
_diffrn_orient_matrix_UB_21      0.0312090000
_diffrn_orient_matrix_UB_22      -0.0545193000
_diffrn_orient_matrix_UB_23      -0.0319629000
_diffrn_orient_matrix_UB_31      -0.0204674000
_diffrn_orient_matrix_UB_32      -0.0447379000
_diffrn_orient_matrix_UB_33      0.0442589000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6449
_reflns_number_total             8056
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0102(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.038
_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)+(0.0321P)²+0.1321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), 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)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I -0.16264(2) 1.17255(2) 0.45307(2) 0.03317(6) Uani 1 1 d . . . . .
Cu1 Cu 0.04119(4) 0.93183(3) 0.38485(2) 0.03442(8) Uani 1 1 d . . . . .
S1 S -0.11543(8) 0.82414(7) 0.35657(5) 0.04086(16) Uani 1 1 d . . . . .
P1 P 0.21724(7) 0.97319(6) 0.23937(4) 0.02574(12) Uani 1 1 d . . . . .
N1 N -0.0986(3) 0.6671(3) 0.53721(18) 0.0443(6) Uani 1 1 d . . . . .
H1 H -0.0142 0.6818 0.5382 0.053 Uiso 1 1 calc R . . . .
N2 N -0.2794(2) 0.6615(2) 0.47438(18) 0.0384(5) Uani 1 1 d . . . . .
C1 C -0.1668(3) 0.7144(2) 0.46019(19) 0.0320(5) Uani 1 1 d . . . . .
C2 C -0.1795(3) 0.5879(3) 0.6201(2) 0.0447(7) Uani 1 1 d . . . . .
H2A H -0.2337 0.6380 0.6829 0.054 Uiso 1 1 calc R . . . .
H2B H -0.1098 0.5008 0.6403 0.054 Uiso 1 1 calc R . . . .
C3 C -0.2887(3) 0.5668(3) 0.5693(2) 0.0444(7) Uani 1 1 d . . . . .
H3A H -0.2578 0.4726 0.5514 0.053 Uiso 1 1 calc R . . . .
H3B H -0.3930 0.5883 0.6157 0.053 Uiso 1 1 calc R . . . .
C4 C -0.3817(3) 0.6873(3) 0.4080(3) 0.0452(7) Uani 1 1 d . . . . .
H4A H -0.3657 0.7628 0.3544 0.054 Uiso 1 1 calc R . . . .
H4B H -0.4876 0.7157 0.4512 0.054 Uiso 1 1 calc R . . . .
C5 C -0.3603(4) 0.5674(3) 0.3545(3) 0.0498(7) Uani 1 1 d . . . . .
H5A H -0.4387 0.5893 0.3152 0.060 Uiso 1 1 calc R . . . .
H5B H -0.3755 0.4918 0.4082 0.060 Uiso 1 1 calc R . . . .
C6 C -0.2054(5) 0.5223(4) 0.2797(3) 0.0656(10) Uani 1 1 d . . . . .
H6A H -0.1884 0.5972 0.2272 0.098 Uiso 1 1 calc GR . . . .
H6B H -0.2001 0.4462 0.2446 0.098 Uiso 1 1 calc GR . . . .
H6C H -0.1274 0.4941 0.3188 0.098 Uiso 1 1 calc GR . . . .
C7 C 0.3494(3) 0.8176(2) 0.18602(17) 0.0291(5) Uani 1 1 d . . . . .
C8 C 0.5007(3) 0.8031(3) 0.1357(2) 0.0353(5) Uani 1 1 d . . . . .
H8 H 0.5416 0.8755 0.1308 0.042 Uiso 1 1 calc R . . . .
C9 C 0.5934(3) 0.6840(3) 0.0924(2) 0.0411(6) Uani 1 1 d . . . . .
H9 H 0.6969 0.6754 0.0576 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5351(4) 0.5786(3) 0.1000(2) 0.0454(7) Uani 1 1 d . . . . .
H10 H 0.5980 0.4972 0.0702 0.054 Uiso 1 1 calc R . . . .
C11 C 0.3859(4) 0.5914(3) 0.1508(2) 0.0488(7) Uani 1 1 d . . . . .
H11 H 0.3461 0.5183 0.1562 0.059 Uiso 1 1 calc R . . . .
C12 C 0.2925(3) 0.7092(3) 0.1944(2) 0.0397(6) Uani 1 1 d . . . . .
H12 H 0.1896 0.7163 0.2300 0.048 Uiso 1 1 calc R . . . .
C13 C 0.1442(3) 1.0648(2) 0.12723(18) 0.0318(5) Uani 1 1 d . . . . .
C14 C 0.0303(4) 1.1833(4) 0.1426(2) 0.0634(10) Uani 1 1 d . . . . .
H14 H -0.0093 1.2151 0.2103 0.076 Uiso 1 1 calc R . . . .
C15 C -0.0277(5) 1.2575(4) 0.0594(3) 0.0819(14) Uani 1 1 d . . . . .
H15 H -0.1055 1.3406 0.0706 0.098 Uiso 1 1 calc R . . . .
C16 C 0.0252(4) 1.2127(4) -0.0375(3) 0.0611(9) Uani 1 1 d . . . . .
H16 H -0.0169 1.2631 -0.0934 0.073 Uiso 1 1 calc R . . . .
C17 C 0.1383(4) 1.0957(3) -0.0539(2) 0.0520(8) Uani 1 1 d . . . . .
H17 H 0.1772 1.0646 -0.1218 0.062 Uiso 1 1 calc R . . . .
C18 C 0.1972(4) 1.0216(3) 0.0275(2) 0.0424(6) Uani 1 1 d . . . . .
H18 H 0.2759 0.9392 0.0151 0.051 Uiso 1 1 calc R . . . .
C19 C 0.3456(3) 1.0638(2) 0.24668(18) 0.0286(5) Uani 1 1 d . . . . .
C20 C 0.3942(3) 1.0437(3) 0.3379(2) 0.0387(6) Uani 1 1 d . . . . .
H20 H 0.3514 0.9915 0.3973 0.046 Uiso 1 1 calc R . . . .
C21 C 0.5032(4) 1.0981(3) 0.3433(2) 0.0482(7) Uani 1 1 d . . . . .
H21 H 0.5365 1.0820 0.4057 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5644(3) 1.1764(3) 0.2577(3) 0.0475(7) Uani 1 1 d . . . . .
H22 H 0.6407 1.2132 0.2608 0.057 Uiso 1 1 calc R . . . .
C23 C 0.5145(4) 1.2003(3) 0.1689(2) 0.0475(7) Uani 1 1 d . . . . .
H23 H 0.5545 1.2559 0.1108 0.057 Uiso 1 1 calc R . . . .
C24 C 0.4071(3) 1.1449(3) 0.1627(2) 0.0392(6) Uani 1 1 d . . . . .
H24 H 0.3742 1.1621 0.1001 0.047 Uiso 1 1 calc R . . . .


_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
I1 Cu1 2.6642(4) 2_576 ?
I1 Cu1 2.7632(5) . ?
Cu1 I1 2.6642(4) 2_576 ?
Cu1 S1 2.3070(8) . ?
Cu1 P1 2.2567(7) . ?
S1 C1 1.701(2) . ?
P1 C7 1.827(2) . ?
P1 C13 1.828(2) . ?
P1 C19 1.825(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.322(3) . ?
N1 C2 1.455(3) . ?
N2 C1 1.327(3) . ?
N2 C3 1.467(3) . ?
N2 C4 1.447(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.501(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.490(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.511(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.384(3) . ?
C7 C12 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(4) . ?
C13 C18 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.354(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C24 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(4) . ?
C24 H24 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
Cu1 I1 Cu1 77.821(14) 2_576 . ?
I1 Cu1 I1 102.179(14) 2_576 . ?
S1 Cu1 I1 116.16(2) . 2_576 ?
S1 Cu1 I1 101.97(2) . . ?
P1 Cu1 I1 109.87(2) . . ?
P1 Cu1 I1 111.43(2) . 2_576 ?
P1 Cu1 S1 113.92(3) . . ?
C1 S1 Cu1 112.67(10) . . ?
C7 P1 Cu1 112.01(7) . . ?
C7 P1 C13 102.44(11) . . ?
C13 P1 Cu1 115.63(8) . . ?
C19 P1 Cu1 119.66(8) . . ?
C19 P1 C7 102.07(11) . . ?
C19 P1 C13 102.83(11) . . ?
C1 N1 H1 124.0 . . ?
C1 N1 C2 112.0(2) . . ?
C2 N1 H1 124.0 . . ?
C1 N2 C3 110.8(2) . . ?
C1 N2 C4 127.3(2) . . ?
C4 N2 C3 122.0(2) . . ?
N1 C1 S1 125.14(19) . . ?
N1 C1 N2 109.9(2) . . ?
N2 C1 S1 124.9(2) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.2(2) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 103.3(2) . . ?
N2 C3 H3A 111.1 . . ?
N2 C3 H3B 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
N2 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
N2 C4 C5 112.9(2) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.3(3) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 123.70(19) . . ?
C8 C7 C12 118.7(2) . . ?
C12 C7 P1 117.60(19) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 118.0(2) . . ?
C14 C13 C18 117.9(2) . . ?
C18 C13 P1 124.1(2) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 P1 118.83(17) . . ?
C24 C19 P1 123.3(2) . . ?
C24 C19 C20 117.7(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 H24 119.5 . . ?

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
Cu1 S1 C1 N1 -16.5(3) . . . . ?
Cu1 S1 C1 N2 165.0(2) . . . . ?
Cu1 P1 C7 C8 -146.95(19) . . . . ?
Cu1 P1 C7 C12 34.8(2) . . . . ?
Cu1 P1 C13 C14 52.3(3) . . . . ?
Cu1 P1 C13 C18 -127.7(2) . . . . ?
Cu1 P1 C19 C20 34.6(2) . . . . ?
Cu1 P1 C19 C24 -150.36(19) . . . . ?
P1 C7 C8 C9 -176.84(19) . . . . ?
P1 C7 C12 C11 176.9(2) . . . . ?
P1 C13 C14 C15 179.2(3) . . . . ?
P1 C13 C18 C17 -179.5(2) . . . . ?
P1 C19 C20 C21 173.0(2) . . . . ?
P1 C19 C24 C23 -173.6(2) . . . . ?
N1 C2 C3 N2 -12.4(3) . . . . ?
N2 C4 C5 C6 -63.2(3) . . . . ?
C1 N1 C2 C3 13.0(3) . . . . ?
C1 N2 C3 C2 8.9(3) . . . . ?
C1 N2 C4 C5 112.6(3) . . . . ?
C2 N1 C1 S1 173.3(2) . . . . ?
C2 N1 C1 N2 -8.0(3) . . . . ?
C3 N2 C1 S1 177.7(2) . . . . ?
C3 N2 C1 N1 -1.0(3) . . . . ?
C3 N2 C4 C5 -66.5(4) . . . . ?
C4 N2 C1 S1 -1.5(4) . . . . ?
C4 N2 C1 N1 179.8(3) . . . . ?
C4 N2 C3 C2 -171.9(2) . . . . ?
C7 P1 C13 C14 174.4(3) . . . . ?
C7 P1 C13 C18 -5.6(2) . . . . ?
C7 P1 C19 C20 -89.6(2) . . . . ?
C7 P1 C19 C24 85.4(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C7 C12 C11 -1.4(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C7 0.7(4) . . . . ?
C12 C7 C8 C9 1.4(4) . . . . ?
C13 P1 C7 C8 88.5(2) . . . . ?
C13 P1 C7 C12 -89.7(2) . . . . ?
C13 P1 C19 C20 164.4(2) . . . . ?
C13 P1 C19 C24 -20.6(2) . . . . ?
C13 C14 C15 C16 1.3(7) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
C19 P1 C7 C8 -17.7(2) . . . . ?
C19 P1 C7 C12 164.1(2) . . . . ?
C19 P1 C13 C14 -80.0(3) . . . . ?
C19 P1 C13 C18 100.0(2) . . . . ?
C19 C20 C21 C22 1.1(5) . . . . ?
C20 C19 C24 C23 1.5(4) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C24 C19 C20 C21 -2.3(4) . . . . ?

####################################################################### 
# 
# 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_tsl-429
_database_code_depnum_ccdc_archive 'CCDC 1814812'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H54 Cl2 Cu2 N4 P2 S2'
_chemical_formula_sum            'C48 H54 Cl2 Cu2 N4 P2 S2'
_chemical_formula_weight         1010.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H54 N4 S2 P2 Cl2 Cu2'
_chemical_oxdiff_usercomment     "Lobana's TSL-429"
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4283(5)
_cell_length_b                   10.2759(7)
_cell_length_c                   13.1681(10)
_cell_angle_alpha                78.871(6)
_cell_angle_beta                 73.632(5)
_cell_angle_gamma                70.704(5)
_cell_volume                     1148.27(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4933
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.7600
_cell_measurement_theta_min      3.8180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.794
_diffrn_reflns_theta_min         3.159
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000   60.0000 118

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega  -32.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -57.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -57.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega  -41.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -57.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -37.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega  -96.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  158.0000   66.0000 51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0268695000
_diffrn_orient_matrix_UB_12      -0.0525163000
_diffrn_orient_matrix_UB_13      0.0358814000
_diffrn_orient_matrix_UB_21      0.0105048000
_diffrn_orient_matrix_UB_22      0.0253181000
_diffrn_orient_matrix_UB_23      0.0429699000
_diffrn_orient_matrix_UB_31      -0.0767716000
_diffrn_orient_matrix_UB_32      0.0448947000
_diffrn_orient_matrix_UB_33      0.0075270000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6276
_reflns_number_total             7559
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0151(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         7559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.064
_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)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), 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)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu1 Cu 0.04046(3) 0.93723(3) 0.38879(2) 0.02084(9) Uani 1 1 d . . . . .
Cl1 Cl -0.13859(5) 1.15972(5) 0.45651(3) 0.01966(11) Uani 1 1 d . . . . .
S1 S -0.12258(5) 0.83100(5) 0.35928(4) 0.02197(11) Uani 1 1 d . . . . .
P1 P 0.21773(5) 0.97690(5) 0.24411(4) 0.01552(11) Uani 1 1 d . . . . .
N1 N -0.08853(18) 0.66690(18) 0.54228(13) 0.0212(3) Uani 1 1 d . . . . .
H1 H -0.0014 0.6821 0.5408 0.025 Uiso 1 1 calc R . . . .
N2 N -0.28055(18) 0.65927(18) 0.48341(13) 0.0208(3) Uani 1 1 d . . . . .
C1 C -0.16590(19) 0.7160(2) 0.46538(15) 0.0181(3) Uani 1 1 d . . . . .
C2 C -0.1673(2) 0.5848(2) 0.62903(16) 0.0228(4) Uani 1 1 d . . . . .
H2A H -0.2216 0.6372 0.6915 0.027 Uiso 1 1 calc R . . . .
H2B H -0.0939 0.4968 0.6510 0.027 Uiso 1 1 calc R . . . .
C3 C -0.2820(2) 0.5585(2) 0.57874(16) 0.0232(4) Uani 1 1 d . . . . .
H3A H -0.2470 0.4623 0.5599 0.028 Uiso 1 1 calc R . . . .
H3B H -0.3864 0.5760 0.6270 0.028 Uiso 1 1 calc R . . . .
C4 C -0.3911(2) 0.6858(2) 0.41899(17) 0.0228(4) Uani 1 1 d . . . . .
H4A H -0.3786 0.7640 0.3635 0.027 Uiso 1 1 calc R . . . .
H4B H -0.4970 0.7143 0.4647 0.027 Uiso 1 1 calc R . . . .
C5 C -0.3735(2) 0.5612(2) 0.36551(16) 0.0246(4) Uani 1 1 d . . . . .
H5A H -0.3903 0.4841 0.4210 0.029 Uiso 1 1 calc R . . . .
H5B H -0.4541 0.5856 0.3247 0.029 Uiso 1 1 calc R . . . .
C6 C -0.2157(3) 0.5124(3) 0.29094(19) 0.0345(5) Uani 1 1 d . . . . .
H6A H -0.1983 0.5882 0.2358 0.052 Uiso 1 1 calc GR . . . .
H6B H -0.2113 0.4334 0.2575 0.052 Uiso 1 1 calc GR . . . .
H6C H -0.1356 0.4841 0.3314 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.3499(2) 0.81774(19) 0.18917(14) 0.0169(3) Uani 1 1 d . . . . .
C8 C 0.5052(2) 0.8030(2) 0.13819(15) 0.0209(4) Uani 1 1 d . . . . .
H8 H 0.5482 0.8759 0.1341 0.025 Uiso 1 1 calc R . . . .
C9 C 0.5964(2) 0.6817(2) 0.09353(16) 0.0234(4) Uani 1 1 d . . . . .
H9 H 0.7019 0.6720 0.0593 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5356(2) 0.5755(2) 0.09828(16) 0.0252(4) Uani 1 1 d . . . . .
H10 H 0.5986 0.4935 0.0666 0.030 Uiso 1 1 calc R . . . .
C11 C 0.3815(2) 0.5884(2) 0.14973(17) 0.0264(4) Uani 1 1 d . . . . .
H11 H 0.3393 0.5149 0.1539 0.032 Uiso 1 1 calc R . . . .
C12 C 0.2899(2) 0.7093(2) 0.19490(16) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.1850 0.7179 0.2302 0.026 Uiso 1 1 calc R . . . .
C13 C 0.1423(2) 1.0761(2) 0.12995(15) 0.0202(4) Uani 1 1 d . . . . .
C14 C 0.0287(3) 1.2018(3) 0.14618(19) 0.0409(7) Uani 1 1 d . . . . .
H14 H -0.0076 1.2327 0.2150 0.049 Uiso 1 1 calc R . . . .
C15 C -0.0320(3) 1.2826(3) 0.0624(2) 0.0522(8) Uani 1 1 d . . . . .
H15 H -0.1071 1.3700 0.0737 0.063 Uiso 1 1 calc R . . . .
C16 C 0.0153(3) 1.2378(3) -0.03682(19) 0.0403(6) Uani 1 1 d . . . . .
H16 H -0.0283 1.2932 -0.0934 0.048 Uiso 1 1 calc R . . . .
C17 C 0.1257(3) 1.1126(3) -0.05388(17) 0.0323(5) Uani 1 1 d . . . . .
H17 H 0.1587 1.0814 -0.1224 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1895(2) 1.0312(2) 0.02919(15) 0.0249(4) Uani 1 1 d . . . . .
H18 H 0.2657 0.9446 0.0170 0.030 Uiso 1 1 calc R . . . .
C19 C 0.3518(2) 1.06634(19) 0.25361(14) 0.0166(3) Uani 1 1 d . . . . .
C20 C 0.3912(2) 1.0480(2) 0.35097(15) 0.0206(4) Uani 1 1 d . . . . .
H20 H 0.3404 0.9995 0.4116 0.025 Uiso 1 1 calc R . . . .
C21 C 0.5054(2) 1.1010(2) 0.35880(18) 0.0269(4) Uani 1 1 d . . . . .
H21 H 0.5333 1.0875 0.4248 0.032 Uiso 1 1 calc R . . . .
C22 C 0.5785(2) 1.1730(2) 0.27170(19) 0.0296(5) Uani 1 1 d . . . . .
H22 H 0.6576 1.2073 0.2774 0.036 Uiso 1 1 calc R . . . .
C23 C 0.5362(2) 1.1952(2) 0.17577(18) 0.0284(4) Uani 1 1 d . . . . .
H23 H 0.5842 1.2471 0.1162 0.034 Uiso 1 1 calc R . . . .
C24 C 0.4237(2) 1.1416(2) 0.16666(16) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.3956 1.1564 0.1006 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3806(5) 2_576 ?
Cu1 Cl1 2.5020(6) . ?
Cu1 S1 2.3055(6) . ?
Cu1 P1 2.2238(5) . ?
Cl1 Cu1 2.3806(5) 2_576 ?
S1 C1 1.6960(19) . ?
P1 C7 1.8310(19) . ?
P1 C13 1.8268(19) . ?
P1 C19 1.8327(19) . ?
N1 H1 0.8800 . ?
N1 C1 1.337(2) . ?
N1 C2 1.460(2) . ?
N2 C1 1.335(2) . ?
N2 C3 1.465(3) . ?
N2 C4 1.450(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.533(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.399(2) . ?
C7 C12 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 C18 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C24 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 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
Cl1 Cu1 Cl1 97.500(17) 2_576 . ?
S1 Cu1 Cl1 103.640(19) . . ?
S1 Cu1 Cl1 114.687(19) . 2_576 ?
P1 Cu1 Cl1 111.041(19) . . ?
P1 Cu1 Cl1 114.281(18) . 2_576 ?
P1 Cu1 S1 113.82(2) . . ?
Cu1 Cl1 Cu1 82.499(17) 2_576 . ?
C1 S1 Cu1 110.31(7) . . ?
C7 P1 Cu1 113.04(6) . . ?
C7 P1 C19 102.14(8) . . ?
C13 P1 Cu1 115.34(6) . . ?
C13 P1 C7 102.29(9) . . ?
C13 P1 C19 102.83(9) . . ?
C19 P1 Cu1 119.05(6) . . ?
C1 N1 H1 124.4 . . ?
C1 N1 C2 111.24(15) . . ?
C2 N1 H1 124.4 . . ?
C1 N2 C3 111.52(16) . . ?
C1 N2 C4 127.05(17) . . ?
C4 N2 C3 121.41(16) . . ?
N1 C1 S1 124.96(14) . . ?
N2 C1 S1 125.00(15) . . ?
N2 C1 N1 110.03(17) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.44(15) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 102.26(15) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N2 C4 H4A 108.9 . . ?
N2 C4 H4B 108.9 . . ?
N2 C4 C5 113.28(16) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.82(18) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 123.20(15) . . ?
C12 C7 P1 117.77(14) . . ?
C12 C7 C8 118.97(18) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.93(19) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.75(18) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.84(19) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.83(18) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P1 117.51(16) . . ?
C14 C13 C18 118.63(19) . . ?
C18 C13 P1 123.84(15) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.4(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P1 117.55(14) . . ?
C24 C19 P1 122.90(15) . . ?
C24 C19 C20 119.36(18) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.61(18) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.46(19) . . ?
C23 C24 H24 119.8 . . ?

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 H1 Cl1 0.88 2.42 3.2112(17) 150.0 2_576

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 C1 N1 -15.88(19) . . . . ?
Cu1 S1 C1 N2 165.34(15) . . . . ?
Cu1 P1 C7 C8 -147.16(14) . . . . ?
Cu1 P1 C7 C12 35.65(16) . . . . ?
Cu1 P1 C13 C14 52.9(2) . . . . ?
Cu1 P1 C13 C18 -125.59(16) . . . . ?
Cu1 P1 C19 C20 30.33(16) . . . . ?
Cu1 P1 C19 C24 -154.79(14) . . . . ?
P1 C7 C8 C9 -176.61(15) . . . . ?
P1 C7 C12 C11 176.51(16) . . . . ?
P1 C13 C14 C15 179.3(2) . . . . ?
P1 C13 C18 C17 179.62(17) . . . . ?
P1 C19 C20 C21 172.90(15) . . . . ?
P1 C19 C24 C23 -173.29(16) . . . . ?
N1 C2 C3 N2 -14.8(2) . . . . ?
N2 C4 C5 C6 -60.3(2) . . . . ?
C1 N1 C2 C3 15.0(2) . . . . ?
C1 N2 C3 C2 11.0(2) . . . . ?
C1 N2 C4 C5 113.3(2) . . . . ?
C2 N1 C1 S1 172.26(15) . . . . ?
C2 N1 C1 N2 -8.8(2) . . . . ?
C3 N2 C1 S1 176.92(15) . . . . ?
C3 N2 C1 N1 -2.0(2) . . . . ?
C3 N2 C4 C5 -64.9(2) . . . . ?
C4 N2 C1 S1 -1.4(3) . . . . ?
C4 N2 C1 N1 179.64(18) . . . . ?
C4 N2 C3 C2 -170.53(17) . . . . ?
C7 P1 C13 C14 175.97(19) . . . . ?
C7 P1 C13 C18 -2.48(19) . . . . ?
C7 P1 C19 C20 -94.93(15) . . . . ?
C7 P1 C19 C24 79.95(17) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C7 C12 C11 -0.8(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
C13 P1 C7 C8 88.19(16) . . . . ?
C13 P1 C7 C12 -89.00(16) . . . . ?
C13 P1 C19 C20 159.27(15) . . . . ?
C13 P1 C19 C24 -25.85(18) . . . . ?
C13 C14 C15 C16 2.1(5) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C18 C13 C14 C15 -2.2(4) . . . . ?
C19 P1 C7 C8 -18.03(17) . . . . ?
C19 P1 C7 C12 164.78(15) . . . . ?
C19 P1 C13 C14 -78.3(2) . . . . ?
C19 P1 C13 C18 103.20(18) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C19 C24 C23 1.5(3) . . . . ?
C20 C21 C22 C23 1.2(3) . . . . ?
C21 C22 C23 C24 -1.8(3) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C24 C19 C20 C21 -2.2(3) . . . . ?

####################################################################### 
# 
# 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_jpl-155-b
_database_code_depnum_ccdc_archive 'CCDC 1814816'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H50 Cu2 I2 N4 P2 S2'
_chemical_formula_sum            'C54 H50 Cu2 I2 N4 P2 S2'
_chemical_formula_weight         1261.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H35 N4 S2 P I Cu'
_chemical_oxdiff_usercomment     "Lobana's JPL-155-B Recollected"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.7515(2)
_cell_length_b                   20.6834(4)
_cell_length_c                   11.9733(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.826(2)
_cell_angle_gamma                90
_cell_volume                     2548.61(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5050
_cell_measurement_theta_min      4.2640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9026
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.355
_diffrn_reflns_theta_min         4.275
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   62.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4822   57.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   99.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   47.00   90.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00   77.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   85.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00  137.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  7 omega   91.00  176.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   82.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   80.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   83.00   1.0000    3.5550
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
 11 omega  -89.00  -39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega -103.00  -39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega -101.00  -33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000   30.0000 68

#__ type_ start__ end____ width___ exp.time_
 14 omega -102.00  -49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000  150.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1417435000
_diffrn_orient_matrix_UB_12      0.0236845000
_diffrn_orient_matrix_UB_13      0.0430949000
_diffrn_orient_matrix_UB_21      0.0203638000
_diffrn_orient_matrix_UB_22      -0.0395130000
_diffrn_orient_matrix_UB_23      0.1129248000
_diffrn_orient_matrix_UB_31      0.0436285000
_diffrn_orient_matrix_UB_32      -0.0585545000
_diffrn_orient_matrix_UB_33      -0.0588152000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4527
_reflns_number_total             4872
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.039
_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)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I 0.56597(2) 0.45801(2) 0.36240(2) 0.01820(12) Uani 1 1 d . . . . .
Cu1 Cu 0.47837(5) 0.56841(3) 0.43276(5) 0.01711(15) Uani 1 1 d . . . . .
S1 S 0.65285(8) 0.63853(4) 0.45140(8) 0.0197(2) Uani 1 1 d . . . . .
P1 P 0.29250(7) 0.59511(4) 0.29542(7) 0.01434(19) Uani 1 1 d . . . . .
N1 N 0.5715(4) 0.69632(18) 0.6175(3) 0.0282(7) Uani 1 1 d . . . . .
H1 H 0.5261 0.6621 0.6250 0.034 Uiso 1 1 calc R . . . .
N2 N 0.6978(3) 0.75813(16) 0.5512(3) 0.0271(7) Uani 1 1 d . . . . .
C1 C 0.6416(3) 0.69921(18) 0.5429(3) 0.0185(7) Uani 1 1 d . . . . .
C2 C 0.5765(5) 0.7549(2) 0.6856(5) 0.0400(11) Uani 1 1 d . . . . .
H2A H 0.6167 0.7468 0.7699 0.048 Uiso 1 1 calc R . . . .
H2B H 0.4888 0.7736 0.6737 0.048 Uiso 1 1 calc R . . . .
C3 C 0.6606(6) 0.7984(3) 0.6362(6) 0.0459(13) Uani 1 1 d . . . . .
H3A H 0.6114 0.8368 0.5981 0.055 Uiso 1 1 calc R . . . .
H3B H 0.7382 0.8129 0.6983 0.055 Uiso 1 1 calc R . . . .
C4 C 0.7743(4) 0.7832(2) 0.4819(4) 0.0287(9) Uani 1 1 d . . . . .
C5 C 0.8740(4) 0.7467(2) 0.4619(5) 0.0343(10) Uani 1 1 d . . . . .
H5 H 0.8931 0.7048 0.4949 0.041 Uiso 1 1 calc R . . . .
C6 C 0.9456(5) 0.7727(3) 0.3925(6) 0.0462(13) Uani 1 1 d . . . . .
H6 H 1.0129 0.7478 0.3770 0.055 Uiso 1 1 calc R . . . .
C7 C 0.9204(6) 0.8336(3) 0.3463(6) 0.0540(15) Uani 1 1 d . . . . .
H7 H 0.9698 0.8507 0.2989 0.065 Uiso 1 1 calc R . . . .
C8 C 0.8234(9) 0.8697(3) 0.3690(8) 0.071(2) Uani 1 1 d . . . . .
H8 H 0.8065 0.9121 0.3377 0.086 Uiso 1 1 calc R . . . .
C9 C 0.7502(7) 0.8450(3) 0.4367(7) 0.0563(16) Uani 1 1 d . . . . .
H9 H 0.6835 0.8704 0.4523 0.068 Uiso 1 1 calc R . . . .
C10 C 0.1450(3) 0.56086(19) 0.3160(3) 0.0162(7) Uani 1 1 d . . . . .
C11 C 0.0291(4) 0.5944(2) 0.3002(4) 0.0264(8) Uani 1 1 d . . . . .
H11 H 0.0230 0.6382 0.2754 0.032 Uiso 1 1 calc R . . . .
C12 C -0.0781(4) 0.5642(3) 0.3205(4) 0.0348(10) Uani 1 1 d . . . . .
H12 H -0.1564 0.5877 0.3109 0.042 Uiso 1 1 calc R . . . .
C13 C -0.0709(4) 0.5009(3) 0.3542(3) 0.0326(10) Uani 1 1 d . . . . .
H13 H -0.1445 0.4804 0.3671 0.039 Uiso 1 1 calc R . . . .
C14 C 0.0436(5) 0.4665(2) 0.3696(4) 0.0290(9) Uani 1 1 d . . . . .
H14 H 0.0475 0.4223 0.3921 0.035 Uiso 1 1 calc R . . . .
C15 C 0.1521(4) 0.4961(2) 0.3522(3) 0.0222(8) Uani 1 1 d . . . . .
H15 H 0.2310 0.4726 0.3648 0.027 Uiso 1 1 calc R . . . .
C16 C 0.2860(3) 0.57070(16) 0.1469(3) 0.0165(7) Uani 1 1 d . . . . .
C17 C 0.1741(4) 0.5489(2) 0.0660(4) 0.0264(9) Uani 1 1 d . . . . .
H17 H 0.0953 0.5457 0.0866 0.032 Uiso 1 1 calc R . . . .
C18 C 0.1770(4) 0.5315(2) -0.0464(4) 0.0307(9) Uani 1 1 d . . . . .
H18 H 0.1001 0.5169 -0.1022 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2911(5) 0.5357(2) -0.0758(4) 0.0281(9) Uani 1 1 d . . . . .
H19 H 0.2935 0.5225 -0.1512 0.034 Uiso 1 1 calc R . . . .
C20 C 0.4022(4) 0.55891(19) 0.0036(4) 0.0237(8) Uani 1 1 d . . . . .
H20 H 0.4798 0.5638 -0.0184 0.028 Uiso 1 1 calc R . . . .
C21 C 0.4005(4) 0.57515(19) 0.1160(3) 0.0209(7) Uani 1 1 d . . . . .
H21 H 0.4779 0.5893 0.1716 0.025 Uiso 1 1 calc R . . . .
C22 C 0.2621(3) 0.68199(17) 0.2787(3) 0.0182(7) Uani 1 1 d . . . . .
C23 C 0.3027(4) 0.7206(2) 0.3786(4) 0.0277(8) Uani 1 1 d . . . . .
H23 H 0.3401 0.7010 0.4525 0.033 Uiso 1 1 calc R . . . .
C24 C 0.2889(5) 0.7872(2) 0.3706(5) 0.0382(11) Uani 1 1 d . . . . .
H24 H 0.3137 0.8128 0.4393 0.046 Uiso 1 1 calc R . . . .
C25 C 0.2395(5) 0.8164(2) 0.2639(5) 0.0344(10) Uani 1 1 d . . . . .
H25 H 0.2342 0.8622 0.2587 0.041 Uiso 1 1 calc R . . . .
C26 C 0.1974(5) 0.7790(2) 0.1634(4) 0.0377(10) Uani 1 1 d . . . . .
H26 H 0.1610 0.7991 0.0897 0.045 Uiso 1 1 calc R . . . .
C27 C 0.2088(5) 0.7122(2) 0.1715(4) 0.0322(9) Uani 1 1 d . . . . .
H27 H 0.1799 0.6867 0.1028 0.039 Uiso 1 1 calc R . . . .


_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
I1 Cu1 2.6866(6) 3_666 ?
I1 Cu1 2.6963(6) . ?
Cu1 I1 2.6867(6) 3_666 ?
Cu1 S1 2.3302(9) . ?
Cu1 P1 2.2584(9) . ?
S1 C1 1.693(4) . ?
P1 C10 1.818(4) . ?
P1 C16 1.830(4) . ?
P1 C22 1.827(4) . ?
N1 H1 0.8800 . ?
N1 C1 1.327(5) . ?
N1 C2 1.454(6) . ?
N2 C1 1.351(5) . ?
N2 C3 1.457(6) . ?
N2 C4 1.425(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.512(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.386(7) . ?
C4 C9 1.384(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(5) . ?
C10 C15 1.403(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(5) . ?
C16 C21 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(6) . ?
C22 C27 1.393(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(7) . ?
C27 H27 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
Cu1 I1 Cu1 73.540(19) 3_666 . ?
I1 Cu1 I1 106.462(19) 3_666 . ?
S1 Cu1 I1 102.28(3) . . ?
S1 Cu1 I1 112.94(3) . 3_666 ?
P1 Cu1 I1 107.16(3) . . ?
P1 Cu1 I1 111.16(3) . 3_666 ?
P1 Cu1 S1 115.83(4) . . ?
C1 S1 Cu1 108.49(13) . . ?
C10 P1 Cu1 115.38(12) . . ?
C10 P1 C16 103.59(16) . . ?
C10 P1 C22 105.22(17) . . ?
C16 P1 Cu1 114.63(12) . . ?
C22 P1 Cu1 114.39(12) . . ?
C22 P1 C16 102.11(17) . . ?
C1 N1 H1 123.1 . . ?
C1 N1 C2 113.8(4) . . ?
C2 N1 H1 123.1 . . ?
C1 N2 C3 111.1(4) . . ?
C1 N2 C4 127.3(4) . . ?
C4 N2 C3 121.3(4) . . ?
N1 C1 S1 124.3(3) . . ?
N1 C1 N2 108.7(4) . . ?
N2 C1 S1 127.0(3) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
N1 C2 C3 101.8(4) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
N2 C3 C2 104.5(4) . . ?
N2 C3 H3A 110.9 . . ?
N2 C3 H3B 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C5 C4 N2 120.5(4) . . ?
C9 C4 N2 119.3(5) . . ?
C9 C4 C5 120.2(5) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(4) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(5) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C11 C10 P1 124.7(3) . . ?
C11 C10 C15 119.0(4) . . ?
C15 C10 P1 116.2(3) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
C17 C16 P1 123.4(3) . . ?
C17 C16 C21 119.6(4) . . ?
C21 C16 P1 117.0(3) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.2(4) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 P1 117.8(3) . . ?
C27 C22 P1 123.7(3) . . ?
C27 C22 C23 118.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(4) . . ?
C26 C27 H27 119.5 . . ?

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
C23 H23 N1 0.95 2.69 3.464(6) 138.6 .

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 C1 N1 19.0(4) . . . . ?
Cu1 S1 C1 N2 -159.2(3) . . . . ?
Cu1 P1 C10 C11 137.4(3) . . . . ?
Cu1 P1 C10 C15 -41.6(3) . . . . ?
Cu1 P1 C16 C17 143.2(3) . . . . ?
Cu1 P1 C16 C21 -37.2(3) . . . . ?
Cu1 P1 C22 C23 -34.1(3) . . . . ?
Cu1 P1 C22 C27 141.4(3) . . . . ?
P1 C10 C11 C12 -178.7(3) . . . . ?
P1 C10 C15 C14 -179.8(3) . . . . ?
P1 C16 C17 C18 179.5(3) . . . . ?
P1 C16 C21 C20 -178.4(3) . . . . ?
P1 C22 C23 C24 176.4(4) . . . . ?
P1 C22 C27 C26 -174.9(4) . . . . ?
N1 C2 C3 N2 -2.8(6) . . . . ?
N2 C4 C5 C6 179.3(4) . . . . ?
N2 C4 C9 C8 -179.7(6) . . . . ?
C1 N1 C2 C3 2.3(6) . . . . ?
C1 N2 C3 C2 2.6(6) . . . . ?
C1 N2 C4 C5 -47.8(6) . . . . ?
C1 N2 C4 C9 133.7(5) . . . . ?
C2 N1 C1 S1 -179.3(3) . . . . ?
C2 N1 C1 N2 -0.8(5) . . . . ?
C3 N2 C1 S1 177.3(4) . . . . ?
C3 N2 C1 N1 -1.2(5) . . . . ?
C3 N2 C4 C5 138.2(5) . . . . ?
C3 N2 C4 C9 -40.2(7) . . . . ?
C4 N2 C1 S1 2.8(6) . . . . ?
C4 N2 C1 N1 -175.7(4) . . . . ?
C4 N2 C3 C2 177.4(4) . . . . ?
C4 C5 C6 C7 1.3(8) . . . . ?
C5 C4 C9 C8 1.8(10) . . . . ?
C5 C6 C7 C8 0.2(10) . . . . ?
C6 C7 C8 C9 -0.7(12) . . . . ?
C7 C8 C9 C4 -0.3(13) . . . . ?
C9 C4 C5 C6 -2.3(8) . . . . ?
C10 P1 C16 C17 16.6(4) . . . . ?
C10 P1 C16 C21 -163.8(3) . . . . ?
C10 P1 C22 C23 93.6(3) . . . . ?
C10 P1 C22 C27 -90.9(4) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C11 C10 C15 C14 1.1(6) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C13 C14 C15 C10 -1.6(6) . . . . ?
C15 C10 C11 C12 0.3(6) . . . . ?
C16 P1 C10 C11 -96.5(3) . . . . ?
C16 P1 C10 C15 84.5(3) . . . . ?
C16 P1 C22 C23 -158.5(3) . . . . ?
C16 P1 C22 C27 17.0(4) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C17 C16 C21 C20 1.1(6) . . . . ?
C17 C18 C19 C20 -2.1(7) . . . . ?
C18 C19 C20 C21 3.2(7) . . . . ?
C19 C20 C21 C16 -2.7(6) . . . . ?
C21 C16 C17 C18 0.0(6) . . . . ?
C22 P1 C10 C11 10.3(4) . . . . ?
C22 P1 C10 C15 -168.7(3) . . . . ?
C22 P1 C16 C17 -92.6(4) . . . . ?
C22 P1 C16 C21 87.0(3) . . . . ?
C22 C23 C24 C25 -2.5(8) . . . . ?
C23 C22 C27 C26 0.6(7) . . . . ?
C23 C24 C25 C26 3.0(8) . . . . ?
C24 C25 C26 C27 -1.7(8) . . . . ?
C25 C26 C27 C22 -0.1(8) . . . . ?
C27 C22 C23 C24 0.6(7) . . . . ?

####################################################################### 
# 
# 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_tsl-438
_database_code_depnum_ccdc_archive 'CCDC 1814810'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H40 Cu I N2 P2 S'
_chemical_formula_sum            'C45 H40 Cu I N2 P2 S'
_chemical_formula_weight         893.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H44 N2 S P2 I Cu'
_chemical_oxdiff_usercomment     "Lobana's TSL-438"
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'
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'
N N 0.0061 0.0033 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5257(4)
_cell_length_b                   12.8802(5)
_cell_length_c                   15.7569(5)
_cell_angle_alpha                76.632(3)
_cell_angle_beta                 79.082(3)
_cell_angle_gamma                79.691(3)
_cell_volume                     2020.19(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6642
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.3760
_cell_measurement_theta_min      3.5830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27355
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.668
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00   95.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000  -60.0000 129

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00   42.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -       25.9925   57.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   64.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega  -28.00   17.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -57.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00    3.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega    8.00   65.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   18.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega  -34.00   -4.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega  -82.00  -57.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -63.00   -6.00   1.0000    2.4300
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -77.0000 -180.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0175312000
_diffrn_orient_matrix_UB_12      -0.0553866000
_diffrn_orient_matrix_UB_13      -0.0016105000
_diffrn_orient_matrix_UB_21      -0.0314349000
_diffrn_orient_matrix_UB_22      0.0084547000
_diffrn_orient_matrix_UB_23      -0.0375616000
_diffrn_orient_matrix_UB_31      0.0592515000
_diffrn_orient_matrix_UB_32      0.0114079000
_diffrn_orient_matrix_UB_33      -0.0279249000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9097
_reflns_number_total             13280
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         13280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+1.5649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I -0.07976(2) 0.26098(2) 0.23065(2) 0.05205(9) Uani 1 1 d . . . . .
Cu1 Cu 0.16717(3) 0.24207(3) 0.24290(2) 0.02984(8) Uani 1 1 d . . . . .
S1 S 0.19878(8) 0.12942(6) 0.38680(5) 0.03755(17) Uani 1 1 d . . . . .
P1 P 0.19110(7) 0.40986(6) 0.25551(5) 0.02900(14) Uani 1 1 d . . . . .
P2 P 0.28748(7) 0.15026(6) 0.13916(5) 0.03089(15) Uani 1 1 d . . . . .
N1 N 0.0098(3) 0.0210(2) 0.3771(2) 0.0516(7) Uani 1 1 d . . . . .
H1 H -0.0478 0.0798 0.3706 0.062 Uiso 1 1 calc R . . . .
N2 N 0.1872(3) -0.0850(2) 0.4108(2) 0.0487(7) Uani 1 1 d . . . . .
C1 C 0.1302(3) 0.0187(3) 0.39166(19) 0.0375(7) Uani 1 1 d . . . . .
C2 C -0.0165(4) -0.0850(3) 0.3733(3) 0.0581(10) Uani 1 1 d . . . . .
H2A H -0.0171 -0.0907 0.3117 0.070 Uiso 1 1 calc R . . . .
H2B H -0.1011 -0.1011 0.4095 0.070 Uiso 1 1 calc R . . . .
C3 C 0.0962(5) -0.1586(3) 0.4106(3) 0.0666(12) Uani 1 1 d . . . . .
H3A H 0.0678 -0.1980 0.4712 0.080 Uiso 1 1 calc R . . . .
H3B H 0.1365 -0.2114 0.3731 0.080 Uiso 1 1 calc R . . . .
C4 C 0.3141(4) -0.1217(3) 0.4331(2) 0.0476(8) Uani 1 1 d . . . . .
C5 C 0.3527(5) -0.0948(4) 0.5032(3) 0.0762(15) Uani 1 1 d . . . . .
H5 H 0.2939 -0.0501 0.5378 0.091 Uiso 1 1 calc R . . . .
C6 C 0.4764(6) -0.1331(5) 0.5225(3) 0.0861(17) Uani 1 1 d . . . . .
H6 H 0.5015 -0.1153 0.5716 0.103 Uiso 1 1 calc R . . . .
C7 C 0.5637(5) -0.1953(4) 0.4738(3) 0.0746(13) Uani 1 1 d . . . . .
H7 H 0.6496 -0.2194 0.4874 0.090 Uiso 1 1 calc R . . . .
C8 C 0.5262(5) -0.2230(4) 0.4044(3) 0.0737(13) Uani 1 1 d . . . . .
H8 H 0.5861 -0.2673 0.3699 0.088 Uiso 1 1 calc R . . . .
C9 C 0.4016(5) -0.1870(4) 0.3842(3) 0.0647(11) Uani 1 1 d . . . . .
H9 H 0.3760 -0.2074 0.3364 0.078 Uiso 1 1 calc R . . . .
C10 C 0.0544(3) 0.4754(2) 0.32394(18) 0.0324(6) Uani 1 1 d . . . . .
C11 C 0.0143(4) 0.5856(3) 0.3089(2) 0.0493(8) Uani 1 1 d . . . . .
H11 H 0.0599 0.6316 0.2614 0.059 Uiso 1 1 calc R . . . .
C12 C -0.0927(4) 0.6298(3) 0.3630(3) 0.0560(10) Uani 1 1 d . . . . .
H12 H -0.1202 0.7054 0.3518 0.067 Uiso 1 1 calc R . . . .
C13 C -0.1576(4) 0.5649(3) 0.4318(2) 0.0508(9) Uani 1 1 d . . . . .
H13 H -0.2292 0.5952 0.4693 0.061 Uiso 1 1 calc R . . . .
C14 C -0.1195(4) 0.4552(3) 0.4470(2) 0.0489(8) Uani 1 1 d . . . . .
H14 H -0.1657 0.4099 0.4946 0.059 Uiso 1 1 calc R . . . .
C15 C -0.0141(3) 0.4104(3) 0.3933(2) 0.0392(7) Uani 1 1 d . . . . .
H15 H 0.0113 0.3345 0.4043 0.047 Uiso 1 1 calc R . . . .
C16 C 0.2050(3) 0.5071(2) 0.15095(19) 0.0357(6) Uani 1 1 d . . . . .
C17 C 0.3228(4) 0.5428(3) 0.1094(2) 0.0451(8) Uani 1 1 d . . . . .
H17 H 0.3968 0.5233 0.1391 0.054 Uiso 1 1 calc R . . . .
C18 C 0.3329(5) 0.6061(3) 0.0257(3) 0.0620(11) Uani 1 1 d . . . . .
H18 H 0.4139 0.6298 -0.0022 0.074 Uiso 1 1 calc R . . . .
C19 C 0.2265(5) 0.6351(3) -0.0174(3) 0.0652(12) Uani 1 1 d . . . . .
H19 H 0.2346 0.6781 -0.0754 0.078 Uiso 1 1 calc R . . . .
C20 C 0.1083(5) 0.6027(3) 0.0223(3) 0.0627(11) Uani 1 1 d . . . . .
H20 H 0.0344 0.6250 -0.0074 0.075 Uiso 1 1 calc R . . . .
C21 C 0.0970(4) 0.5369(3) 0.1067(2) 0.0470(8) Uani 1 1 d . . . . .
H21 H 0.0161 0.5126 0.1338 0.056 Uiso 1 1 calc R . . . .
C22 C 0.3351(3) 0.4209(3) 0.2994(2) 0.0371(6) Uani 1 1 d . . . . .
C23 C 0.4468(4) 0.3482(4) 0.2812(3) 0.0704(12) Uani 1 1 d . . . . .
H23 H 0.4443 0.2933 0.2506 0.084 Uiso 1 1 calc R . . . .
C24 C 0.5612(5) 0.3571(5) 0.3081(5) 0.098(2) Uani 1 1 d . . . . .
H24 H 0.6375 0.3076 0.2959 0.117 Uiso 1 1 calc R . . . .
C25 C 0.5665(6) 0.4348(6) 0.3515(4) 0.098(2) Uani 1 1 d . . . . .
H25 H 0.6466 0.4406 0.3682 0.118 Uiso 1 1 calc R . . . .
C26 C 0.4585(6) 0.5043(5) 0.3712(4) 0.0864(17) Uani 1 1 d . . . . .
H26 H 0.4624 0.5573 0.4034 0.104 Uiso 1 1 calc R . . . .
C27 C 0.3419(4) 0.4988(4) 0.3446(3) 0.0577(10) Uani 1 1 d . . . . .
H27 H 0.2666 0.5489 0.3577 0.069 Uiso 1 1 calc R . . . .
C28 C 0.2918(3) 0.2150(3) 0.02302(19) 0.0364(6) Uani 1 1 d . . . . .
C29 C 0.3069(5) 0.1574(3) -0.0442(2) 0.0641(12) Uani 1 1 d . . . . .
H29 H 0.3131 0.0810 -0.0295 0.077 Uiso 1 1 calc R . . . .
C30 C 0.3130(6) 0.2095(4) -0.1312(3) 0.0782(15) Uani 1 1 d . . . . .
H30 H 0.3238 0.1688 -0.1759 0.094 Uiso 1 1 calc R . . . .
C31 C 0.3035(6) 0.3200(4) -0.1539(3) 0.0728(13) Uani 1 1 d . . . . .
H31 H 0.3062 0.3559 -0.2139 0.087 Uiso 1 1 calc R . . . .
C32 C 0.2900(6) 0.3779(4) -0.0893(3) 0.0788(16) Uani 1 1 d . . . . .
H32 H 0.2849 0.4542 -0.1045 0.095 Uiso 1 1 calc R . . . .
C33 C 0.2838(5) 0.3256(3) -0.0019(2) 0.0587(11) Uani 1 1 d . . . . .
H33 H 0.2737 0.3670 0.0422 0.070 Uiso 1 1 calc R . . . .
C34 C 0.4601(3) 0.1121(2) 0.1519(2) 0.0342(6) Uani 1 1 d . . . . .
C35 C 0.4900(4) 0.0677(3) 0.2357(2) 0.0503(9) Uani 1 1 d . . . . .
H35 H 0.4214 0.0543 0.2838 0.060 Uiso 1 1 calc R . . . .
C36 C 0.6189(4) 0.0425(4) 0.2505(3) 0.0607(11) Uani 1 1 d . . . . .
H36 H 0.6380 0.0123 0.3084 0.073 Uiso 1 1 calc R . . . .
C37 C 0.7183(4) 0.0610(4) 0.1819(3) 0.0596(10) Uani 1 1 d . . . . .
H37 H 0.8065 0.0446 0.1920 0.072 Uiso 1 1 calc R . . . .
C38 C 0.6902(4) 0.1036(3) 0.0980(3) 0.0589(10) Uani 1 1 d . . . . .
H38 H 0.7596 0.1155 0.0502 0.071 Uiso 1 1 calc R . . . .
C39 C 0.5628(3) 0.1291(3) 0.0823(2) 0.0468(8) Uani 1 1 d . . . . .
H39 H 0.5449 0.1584 0.0240 0.056 Uiso 1 1 calc R . . . .
C40 C 0.2349(3) 0.0212(3) 0.1413(2) 0.0380(7) Uani 1 1 d . . . . .
C41 C 0.1102(4) 0.0229(3) 0.1231(3) 0.0550(10) Uani 1 1 d . . . . .
H41 H 0.0542 0.0894 0.1118 0.066 Uiso 1 1 calc R . . . .
C42 C 0.0673(5) -0.0722(4) 0.1212(3) 0.0690(13) Uani 1 1 d . . . . .
H42 H -0.0181 -0.0706 0.1091 0.083 Uiso 1 1 calc R . . . .
C43 C 0.1480(6) -0.1689(4) 0.1371(3) 0.0717(15) Uani 1 1 d . . . . .
H43 H 0.1188 -0.2338 0.1351 0.086 Uiso 1 1 calc R . . . .
C44 C 0.2702(6) -0.1714(3) 0.1556(3) 0.0697(13) Uani 1 1 d . . . . .
H44 H 0.3252 -0.2384 0.1677 0.084 Uiso 1 1 calc R . . . .
C45 C 0.3143(5) -0.0768(3) 0.1569(2) 0.0535(9) Uani 1 1 d . . . . .
H45 H 0.4002 -0.0794 0.1686 0.064 Uiso 1 1 calc R . . . .


_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
I1 Cu1 2.6065(4) . ?
Cu1 S1 2.4390(8) . ?
Cu1 P1 2.2773(8) . ?
Cu1 P2 2.2908(8) . ?
S1 C1 1.691(3) . ?
P1 C10 1.829(3) . ?
P1 C16 1.823(3) . ?
P1 C22 1.821(3) . ?
P2 C28 1.823(3) . ?
P2 C34 1.832(3) . ?
P2 C40 1.834(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.324(4) . ?
N1 C2 1.459(5) . ?
N2 C1 1.353(4) . ?
N2 C3 1.465(5) . ?
N2 C4 1.416(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.502(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.379(6) . ?
C4 C9 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.354(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 C15 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.358(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(5) . ?
C16 C21 1.395(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(6) . ?
C22 C27 1.376(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.350(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.349(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(5) . ?
C28 C33 1.379(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 C39 1.394(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(5) . ?
C40 C45 1.383(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(6) . ?
C45 H45 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
S1 Cu1 I1 107.41(2) . . ?
P1 Cu1 I1 103.18(2) . . ?
P1 Cu1 S1 104.08(3) . . ?
P1 Cu1 P2 125.46(3) . . ?
P2 Cu1 I1 108.96(2) . . ?
P2 Cu1 S1 106.63(3) . . ?
C1 S1 Cu1 104.41(11) . . ?
C10 P1 Cu1 114.58(10) . . ?
C16 P1 Cu1 114.02(10) . . ?
C16 P1 C10 103.20(14) . . ?
C22 P1 Cu1 116.68(11) . . ?
C22 P1 C10 104.46(14) . . ?
C22 P1 C16 102.22(14) . . ?
C28 P2 Cu1 118.21(11) . . ?
C28 P2 C34 104.02(14) . . ?
C28 P2 C40 101.51(14) . . ?
C34 P2 Cu1 113.52(10) . . ?
C34 P2 C40 103.15(15) . . ?
C40 P2 Cu1 114.57(9) . . ?
C1 N1 H1 123.9 . . ?
C1 N1 C2 112.2(3) . . ?
C2 N1 H1 123.9 . . ?
C1 N2 C3 110.6(3) . . ?
C1 N2 C4 126.7(3) . . ?
C4 N2 C3 122.6(3) . . ?
N1 C1 S1 124.4(3) . . ?
N1 C1 N2 109.2(3) . . ?
N2 C1 S1 126.4(3) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.4(3) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 103.5(3) . . ?
N2 C3 H3A 111.1 . . ?
N2 C3 H3B 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 N2 121.8(3) . . ?
C5 C4 C9 118.7(4) . . ?
C9 C4 N2 119.5(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.9(5) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 120.4(4) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 P1 123.7(2) . . ?
C15 C10 P1 117.7(2) . . ?
C15 C10 C11 118.5(3) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 P1 122.3(3) . . ?
C17 C16 C21 118.9(3) . . ?
C21 C16 P1 118.3(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.8(4) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 P1 116.6(3) . . ?
C27 C22 P1 124.4(3) . . ?
C27 C22 C23 118.9(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.1(5) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 P2 123.1(3) . . ?
C33 C28 P2 119.8(2) . . ?
C33 C28 C29 117.1(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(4) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 121.8(3) . . ?
C28 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 P2 118.1(2) . . ?
C35 C34 C39 118.3(3) . . ?
C39 C34 P2 123.6(3) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C41 C40 P2 118.1(3) . . ?
C45 C40 P2 123.4(3) . . ?
C45 C40 C41 118.4(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C44 120.8(4) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?

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 C1 N1 -52.5(3) . . . . ?
Cu1 S1 C1 N2 127.7(3) . . . . ?
Cu1 P1 C10 C11 -147.3(3) . . . . ?
Cu1 P1 C10 C15 31.3(3) . . . . ?
Cu1 P1 C16 C17 -106.6(3) . . . . ?
Cu1 P1 C16 C21 66.1(3) . . . . ?
Cu1 P1 C22 C23 31.3(3) . . . . ?
Cu1 P1 C22 C27 -152.2(3) . . . . ?
Cu1 P2 C28 C29 -150.0(3) . . . . ?
Cu1 P2 C28 C33 32.0(4) . . . . ?
Cu1 P2 C34 C35 45.4(3) . . . . ?
Cu1 P2 C34 C39 -132.1(3) . . . . ?
Cu1 P2 C40 C41 63.3(3) . . . . ?
Cu1 P2 C40 C45 -119.2(3) . . . . ?
P1 C10 C11 C12 178.8(3) . . . . ?
P1 C10 C15 C14 -179.3(3) . . . . ?
P1 C16 C17 C18 172.2(3) . . . . ?
P1 C16 C21 C20 -173.6(3) . . . . ?
P1 C22 C23 C24 176.1(4) . . . . ?
P1 C22 C27 C26 -176.3(4) . . . . ?
P2 C28 C29 C30 -178.3(4) . . . . ?
P2 C28 C33 C32 178.3(4) . . . . ?
P2 C34 C35 C36 -176.5(3) . . . . ?
P2 C34 C39 C38 176.5(3) . . . . ?
P2 C40 C41 C42 178.1(3) . . . . ?
P2 C40 C45 C44 -178.4(3) . . . . ?
N1 C2 C3 N2 -13.2(4) . . . . ?
N2 C4 C5 C6 179.6(5) . . . . ?
N2 C4 C9 C8 179.5(4) . . . . ?
C1 N1 C2 C3 13.9(4) . . . . ?
C1 N2 C3 C2 9.5(5) . . . . ?
C1 N2 C4 C5 56.5(6) . . . . ?
C1 N2 C4 C9 -124.1(4) . . . . ?
C2 N1 C1 S1 171.7(3) . . . . ?
C2 N1 C1 N2 -8.4(4) . . . . ?
C3 N2 C1 S1 178.7(3) . . . . ?
C3 N2 C1 N1 -1.1(4) . . . . ?
C3 N2 C4 C5 -119.8(5) . . . . ?
C3 N2 C4 C9 59.6(5) . . . . ?
C4 N2 C1 S1 2.1(5) . . . . ?
C4 N2 C1 N1 -177.8(3) . . . . ?
C4 N2 C3 C2 -173.6(3) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C5 C4 C9 C8 -1.1(7) . . . . ?
C5 C6 C7 C8 -1.6(9) . . . . ?
C6 C7 C8 C9 0.6(9) . . . . ?
C7 C8 C9 C4 0.7(8) . . . . ?
C9 C4 C5 C6 0.2(8) . . . . ?
C10 P1 C16 C17 128.5(3) . . . . ?
C10 P1 C16 C21 -58.8(3) . . . . ?
C10 P1 C22 C23 158.9(3) . . . . ?
C10 P1 C22 C27 -24.6(3) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C11 C10 C15 C14 -0.7(5) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C10 0.2(6) . . . . ?
C15 C10 C11 C12 0.2(6) . . . . ?
C16 P1 C10 C11 -22.7(3) . . . . ?
C16 P1 C10 C15 155.8(3) . . . . ?
C16 P1 C22 C23 -93.8(3) . . . . ?
C16 P1 C22 C27 82.7(3) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C16 C21 C20 -0.7(5) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C21 -1.8(7) . . . . ?
C19 C20 C21 C16 1.8(6) . . . . ?
C21 C16 C17 C18 -0.4(5) . . . . ?
C22 P1 C10 C11 83.8(3) . . . . ?
C22 P1 C10 C15 -97.6(3) . . . . ?
C22 P1 C16 C17 20.3(3) . . . . ?
C22 P1 C16 C21 -167.1(3) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C23 C22 C27 C26 0.1(6) . . . . ?
C23 C24 C25 C26 1.5(10) . . . . ?
C24 C25 C26 C27 -2.0(9) . . . . ?
C25 C26 C27 C22 1.2(8) . . . . ?
C27 C22 C23 C24 -0.7(7) . . . . ?
C28 P2 C34 C35 175.1(3) . . . . ?
C28 P2 C34 C39 -2.3(3) . . . . ?
C28 P2 C40 C41 -65.3(3) . . . . ?
C28 P2 C40 C45 112.2(3) . . . . ?
C28 C29 C30 C31 -0.4(9) . . . . ?
C29 C28 C33 C32 0.2(7) . . . . ?
C29 C30 C31 C32 1.1(9) . . . . ?
C30 C31 C32 C33 -1.1(9) . . . . ?
C31 C32 C33 C28 0.5(9) . . . . ?
C33 C28 C29 C30 -0.2(7) . . . . ?
C34 P2 C28 C29 83.0(4) . . . . ?
C34 P2 C28 C33 -95.0(3) . . . . ?
C34 P2 C40 C41 -172.8(3) . . . . ?
C34 P2 C40 C45 4.7(3) . . . . ?
C34 C35 C36 C37 -0.2(7) . . . . ?
C35 C34 C39 C38 -1.0(5) . . . . ?
C35 C36 C37 C38 -0.7(7) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C34 0.0(6) . . . . ?
C39 C34 C35 C36 1.1(6) . . . . ?
C40 P2 C28 C29 -23.8(4) . . . . ?
C40 P2 C28 C33 158.2(3) . . . . ?
C40 P2 C34 C35 -79.2(3) . . . . ?
C40 P2 C34 C39 103.3(3) . . . . ?
C40 C41 C42 C43 -0.3(6) . . . . ?
C41 C40 C45 C44 -0.9(5) . . . . ?
C41 C42 C43 C44 0.8(7) . . . . ?
C42 C43 C44 C45 -1.3(7) . . . . ?
C43 C44 C45 C40 1.4(6) . . . . ?
C45 C40 C41 C42 0.4(5) . . . . ?

####################################################################### 
# 
# 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_jpl-199
_database_code_depnum_ccdc_archive 'CCDC 1814808'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_date             2016-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H44 Cu I N2 P2 S'
_chemical_formula_sum            'C43 H44 Cu I N2 P2 S'
_chemical_formula_weight         873.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H44 N2 O4 Cu'
_chemical_oxdiff_usercomment     "Lobana's JPL-199"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.8975(3)
_cell_length_b                   21.2368(4)
_cell_length_c                   15.1545(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.562(2)
_cell_angle_gamma                90
_cell_volume                     3998.66(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7155
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.4380
_cell_measurement_theta_min      3.9930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17017
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.319
_diffrn_reflns_theta_min         3.674
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  29.00   1.00    1.00    --  -33.50  77.00-120.00   68
  2  ω    -43.00  14.00   1.00    1.00    --  -33.50  57.00-180.00   57
  3  ω   -100.00 -25.00   1.00    1.00    --  -33.50 -37.00 -30.00   75
  4  ω    -50.00  34.00   1.00    1.00    --  -33.50  37.00 150.00   84
  5  ω     70.00  95.00   1.00    1.00    --   35.17 178.00  90.00   25
  6  ω    100.00 177.00   1.00    1.44    --  108.00 111.00 120.00   77
  7  ω    125.00 173.00   1.00    1.44    --  108.00  61.00 -30.00   48
  8  ω    114.00 174.00   1.00    1.44    --  108.00  45.00-150.00   60
  9  ω    109.00 175.00   1.00    1.44    --  108.00 111.00-120.00   66
 10  ω    105.00 170.00   1.00    1.44    --  108.00  45.00 -60.00   65
 11  ω     78.00 109.00   1.00    1.44    --  108.00 -94.00  90.00   31
 12  ω     51.00 122.00   1.00    1.44    --  108.00 -45.00 150.00   71
 13  ω     40.00 123.00   1.00    1.44    --  108.00 -45.00 -30.00   83
 14  ω     48.00 103.00   1.00    1.44    --  108.00 -94.00-180.00   55
 15  ω     49.00  83.00   1.00    1.44    --  108.00 -94.00 -30.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0255324000
_diffrn_orient_matrix_UB_12      -0.0467197000
_diffrn_orient_matrix_UB_13      -0.0807303000
_diffrn_orient_matrix_UB_21      0.0879446000
_diffrn_orient_matrix_UB_22      0.0304689000
_diffrn_orient_matrix_UB_23      -0.0376077000
_diffrn_orient_matrix_UB_31      0.0836617000
_diffrn_orient_matrix_UB_32      -0.0461918000
_diffrn_orient_matrix_UB_33      0.0567434000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6852
_reflns_number_total             7650
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.065
_refine_diff_density_min         -1.790
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+2.5035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1427
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I 0.67116(2) 0.75141(2) 0.26740(2) 0.02422(12) Uani 1 1 d . . . . .
Cu1 Cu 0.68167(4) 0.62944(2) 0.23237(3) 0.01234(15) Uani 1 1 d . . . . .
S1 S 0.56570(7) 0.60137(4) 0.08835(6) 0.0187(2) Uani 1 1 d . . . . .
P1 P 0.61167(7) 0.57690(4) 0.33482(5) 0.01078(19) Uani 1 1 d . . . . .
P2 P 0.85533(7) 0.61847(4) 0.22590(6) 0.01258(19) Uani 1 1 d . . . . .
N1 N 0.4379(3) 0.70152(17) 0.0908(3) 0.0295(8) Uani 1 1 d . . . . .
H1 H 0.4904 0.7235 0.1268 0.035 Uiso 1 1 calc R . . . .
N2 N 0.3539(3) 0.62041(17) 0.0166(2) 0.0232(7) Uani 1 1 d . . . . .
C1 C 0.4479(3) 0.64236(19) 0.0659(2) 0.0180(7) Uani 1 1 d . . . . .
C2 C 0.3297(4) 0.7257(2) 0.0514(4) 0.0404(12) Uani 1 1 d . . . . .
H2A H 0.3278 0.7555 0.0007 0.048 Uiso 1 1 calc R . . . .
H2B H 0.3012 0.7468 0.0982 0.048 Uiso 1 1 calc R . . . .
C3 C 0.2676(4) 0.6653(2) 0.0165(3) 0.0344(10) Uani 1 1 d . . . . .
H3A H 0.2244 0.6515 0.0579 0.041 Uiso 1 1 calc R . . . .
H3B H 0.2195 0.6711 -0.0459 0.041 Uiso 1 1 calc R . . . .
C4 C 0.3280(4) 0.5541(2) -0.0024(4) 0.0391(12) Uani 1 1 d . . . . .
H4A H 0.3881 0.5329 -0.0196 0.047 Uiso 1 1 calc R . . . .
H4B H 0.2627 0.5503 -0.0543 0.047 Uiso 1 1 calc R . . . .
C5 C 0.3079(5) 0.5211(3) 0.0864(3) 0.0477(14) Uani 1 1 d . . . . .
H5A H 0.3725 0.5267 0.1386 0.057 Uiso 1 1 calc R . . . .
H5B H 0.2468 0.5420 0.1023 0.057 Uiso 1 1 calc R . . . .
C6 C 0.2845(6) 0.4532(3) 0.0726(4) 0.0550(15) Uani 1 1 d . . . . .
H6A H 0.2139 0.4476 0.0271 0.066 Uiso 1 1 calc R . . . .
H6B H 0.3401 0.4332 0.0478 0.066 Uiso 1 1 calc R . . . .
C7 C 0.2823(6) 0.4221(3) 0.1584(4) 0.0580(16) Uani 1 1 d . . . . .
H7A H 0.2530 0.3795 0.1453 0.087 Uiso 1 1 calc GR . . . .
H7B H 0.2369 0.4464 0.1885 0.087 Uiso 1 1 calc GR . . . .
H7C H 0.3556 0.4197 0.1988 0.087 Uiso 1 1 calc GR . . . .
C8 C 0.4690(3) 0.59168(17) 0.3254(2) 0.0133(7) Uani 1 1 d . . . . .
C9 C 0.4280(3) 0.6512(2) 0.2997(3) 0.0236(8) Uani 1 1 d . . . . .
H9 H 0.4730 0.6828 0.2853 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3208(4) 0.6649(3) 0.2950(3) 0.0361(11) Uani 1 1 d . . . . .
H10 H 0.2931 0.7059 0.2780 0.043 Uiso 1 1 calc R . . . .
C11 C 0.2547(3) 0.6187(3) 0.3149(3) 0.0377(12) Uani 1 1 d . . . . .
H11 H 0.1820 0.6282 0.3125 0.045 Uiso 1 1 calc R . . . .
C12 C 0.2943(3) 0.5592(2) 0.3382(3) 0.0317(10) Uani 1 1 d . . . . .
H12 H 0.2483 0.5273 0.3505 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4006(3) 0.5454(2) 0.3439(3) 0.0229(8) Uani 1 1 d . . . . .
H13 H 0.4274 0.5041 0.3604 0.027 Uiso 1 1 calc R . . . .
C14 C 0.6160(3) 0.49065(16) 0.3323(2) 0.0143(7) Uani 1 1 d . . . . .
C15 C 0.5979(4) 0.46092(19) 0.2470(3) 0.0261(9) Uani 1 1 d . . . . .
H15 H 0.5851 0.4853 0.1926 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5988(4) 0.3957(2) 0.2424(4) 0.0387(11) Uani 1 1 d . . . . .
H16 H 0.5867 0.3755 0.1846 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6173(4) 0.3594(2) 0.3219(4) 0.0372(11) Uani 1 1 d . . . . .
H17 H 0.6178 0.3148 0.3183 0.045 Uiso 1 1 calc R . . . .
C18 C 0.6348(4) 0.3886(2) 0.4051(3) 0.0309(10) Uani 1 1 d . . . . .
H18 H 0.6476 0.3641 0.4593 0.037 Uiso 1 1 calc R . . . .
C19 C 0.6341(3) 0.45409(19) 0.4108(3) 0.0229(8) Uani 1 1 d . . . . .
H19 H 0.6460 0.4738 0.4690 0.028 Uiso 1 1 calc R . . . .
C20 C 0.6766(3) 0.59440(16) 0.4552(2) 0.0144(7) Uani 1 1 d . . . . .
C21 C 0.6215(3) 0.61181(19) 0.5180(2) 0.0209(8) Uani 1 1 d . . . . .
H21 H 0.5453 0.6153 0.4993 0.025 Uiso 1 1 calc R . . . .
C22 C 0.6775(4) 0.6243(2) 0.6090(3) 0.0311(10) Uani 1 1 d . . . . .
H22 H 0.6392 0.6365 0.6517 0.037 Uiso 1 1 calc R . . . .
C23 C 0.7873(4) 0.6189(2) 0.6366(3) 0.0318(10) Uani 1 1 d . . . . .
H23 H 0.8248 0.6273 0.6985 0.038 Uiso 1 1 calc R . . . .
C24 C 0.8435(3) 0.6013(2) 0.5753(3) 0.0333(10) Uani 1 1 d . . . . .
H24 H 0.9195 0.5970 0.5950 0.040 Uiso 1 1 calc R . . . .
C25 C 0.7883(3) 0.5899(2) 0.4838(3) 0.0285(9) Uani 1 1 d . . . . .
H25 H 0.8273 0.5791 0.4410 0.034 Uiso 1 1 calc R . . . .
C26 C 0.9566(3) 0.6383(2) 0.3322(2) 0.0188(7) Uani 1 1 d . . . . .
C27 C 0.9706(3) 0.7012(2) 0.3591(3) 0.0310(10) Uani 1 1 d . . . . .
H27 H 0.9313 0.7331 0.3202 0.037 Uiso 1 1 calc R . . . .
C28 C 1.0415(4) 0.7178(3) 0.4422(4) 0.0433(13) Uani 1 1 d . . . . .
H28 H 1.0507 0.7608 0.4595 0.052 Uiso 1 1 calc R . . . .
C29 C 1.0985(4) 0.6723(3) 0.4994(3) 0.0415(13) Uani 1 1 d . . . . .
H29 H 1.1465 0.6840 0.5564 0.050 Uiso 1 1 calc R . . . .
C30 C 1.0865(3) 0.6092(3) 0.4745(3) 0.0341(11) Uani 1 1 d . . . . .
H30 H 1.1261 0.5777 0.5140 0.041 Uiso 1 1 calc R . . . .
C31 C 1.0153(3) 0.5926(2) 0.3905(3) 0.0239(8) Uani 1 1 d . . . . .
H31 H 1.0068 0.5495 0.3732 0.029 Uiso 1 1 calc R . . . .
C32 C 0.8979(3) 0.54003(17) 0.2002(2) 0.0157(7) Uani 1 1 d . . . . .
C33 C 0.8625(3) 0.48886(19) 0.2428(3) 0.0225(8) Uani 1 1 d . . . . .
H33 H 0.8174 0.4961 0.2820 0.027 Uiso 1 1 calc R . . . .
C34 C 0.8926(4) 0.4281(2) 0.2285(3) 0.0301(9) Uani 1 1 d . . . . .
H34 H 0.8692 0.3940 0.2590 0.036 Uiso 1 1 calc R . . . .
C35 C 0.9560(4) 0.4164(2) 0.1704(4) 0.0400(12) Uani 1 1 d . . . . .
H35 H 0.9757 0.3745 0.1600 0.048 Uiso 1 1 calc R . . . .
C36 C 0.9910(4) 0.4669(3) 0.1267(4) 0.0398(11) Uani 1 1 d . . . . .
H36 H 1.0349 0.4592 0.0865 0.048 Uiso 1 1 calc R . . . .
C37 C 0.9622(3) 0.5282(2) 0.1418(3) 0.0288(9) Uani 1 1 d . . . . .
H37 H 0.9866 0.5622 0.1119 0.035 Uiso 1 1 calc R . . . .
C38 C 0.8927(3) 0.66850(17) 0.1409(2) 0.0162(7) Uani 1 1 d . . . . .
C39 C 0.9983(3) 0.6874(2) 0.1488(3) 0.0311(10) Uani 1 1 d . . . . .
H39 H 1.0536 0.6762 0.2017 0.037 Uiso 1 1 calc R . . . .
C40 C 1.0234(4) 0.7224(2) 0.0800(4) 0.0346(10) Uani 1 1 d . . . . .
H40 H 1.0957 0.7348 0.0860 0.042 Uiso 1 1 calc R . . . .
C41 C 0.9432(5) 0.7391(2) 0.0026(4) 0.0359(11) Uani 1 1 d . . . . .
H41 H 0.9606 0.7620 -0.0453 0.043 Uiso 1 1 calc R . . . .
C42 C 0.8379(4) 0.7225(2) -0.0045(3) 0.0338(10) Uani 1 1 d . . . . .
H42 H 0.7825 0.7351 -0.0566 0.041 Uiso 1 1 calc R . . . .
C43 C 0.8124(3) 0.68725(19) 0.0645(3) 0.0219(8) Uani 1 1 d . . . . .
H43 H 0.7397 0.6760 0.0591 0.026 Uiso 1 1 calc R . . . .


_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
I1 Cu1 2.6548(5) . ?
Cu1 S1 2.3673(9) . ?
Cu1 P1 2.2853(9) . ?
Cu1 P2 2.2800(10) . ?
S1 C1 1.704(4) . ?
P1 C8 1.834(3) . ?
P1 C14 1.833(4) . ?
P1 C20 1.830(3) . ?
P2 C26 1.830(4) . ?
P2 C32 1.828(4) . ?
P2 C38 1.831(4) . ?
N1 H1 0.8800 . ?
N1 C1 1.328(5) . ?
N1 C2 1.456(6) . ?
N2 C1 1.327(5) . ?
N2 C3 1.465(5) . ?
N2 C4 1.458(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.599(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.476(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.465(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.386(5) . ?
C8 C13 1.399(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(5) . ?
C14 C19 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(5) . ?
C20 C25 1.391(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(6) . ?
C26 C31 1.392(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(5) . ?
C32 C37 1.390(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(5) . ?
C38 C43 1.389(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(6) . ?
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
S1 Cu1 I1 112.12(3) . . ?
P1 Cu1 I1 106.85(3) . . ?
P1 Cu1 S1 103.67(4) . . ?
P2 Cu1 I1 102.22(3) . . ?
P2 Cu1 S1 108.64(4) . . ?
P2 Cu1 P1 123.44(4) . . ?
C1 S1 Cu1 111.35(13) . . ?
C8 P1 Cu1 115.75(11) . . ?
C14 P1 Cu1 116.99(11) . . ?
C14 P1 C8 101.82(16) . . ?
C20 P1 Cu1 114.81(12) . . ?
C20 P1 C8 102.96(15) . . ?
C20 P1 C14 102.43(16) . . ?
C26 P2 Cu1 114.61(12) . . ?
C26 P2 C38 103.00(17) . . ?
C32 P2 Cu1 117.17(12) . . ?
C32 P2 C26 102.27(17) . . ?
C32 P2 C38 103.22(17) . . ?
C38 P2 Cu1 114.69(12) . . ?
C1 N1 H1 124.1 . . ?
C1 N1 C2 111.9(4) . . ?
C2 N1 H1 124.1 . . ?
C1 N2 C3 110.5(3) . . ?
C1 N2 C4 125.2(3) . . ?
C4 N2 C3 119.7(4) . . ?
N1 C1 S1 125.2(3) . . ?
N2 C1 S1 124.3(3) . . ?
N2 C1 N1 110.4(3) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
N1 C2 C3 101.6(4) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
N2 C3 C2 102.6(4) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.2 . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
N2 C4 C5 109.8(4) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.5(4) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.4(5) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 118.5(3) . . ?
C9 C8 C13 118.9(3) . . ?
C13 C8 P1 122.5(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 118.1(3) . . ?
C19 C14 P1 122.7(3) . . ?
C19 C14 C15 119.2(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.5(4) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 P1 123.9(3) . . ?
C21 C20 C25 119.0(3) . . ?
C25 C20 P1 117.1(3) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 120.4(4) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P2 118.9(3) . . ?
C31 C26 P2 122.5(3) . . ?
C31 C26 C27 118.5(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 120.9(4) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 P2 117.1(3) . . ?
C37 C32 P2 124.4(3) . . ?
C37 C32 C33 118.5(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(4) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 P2 122.8(3) . . ?
C43 C38 P2 118.4(3) . . ?
C43 C38 C39 118.8(4) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C42 120.4(4) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?

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
C4 H4A S1 0.99 3.15 3.929(5) 136.9 3_665
C6 H6B S1 0.99 2.76 3.681(6) 155.0 3_665
C15 H15 S1 0.95 2.90 3.783(4) 154.8 .
C43 H43 S1 0.95 2.88 3.768(4) 156.7 .

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 C1 N1 34.9(4) . . . . ?
Cu1 S1 C1 N2 -148.9(3) . . . . ?
Cu1 P1 C8 C9 -34.4(3) . . . . ?
Cu1 P1 C8 C13 146.2(3) . . . . ?
Cu1 P1 C14 C15 -37.6(3) . . . . ?
Cu1 P1 C14 C19 143.8(3) . . . . ?
Cu1 P1 C20 C21 128.9(3) . . . . ?
Cu1 P1 C20 C25 -50.8(3) . . . . ?
Cu1 P2 C26 C27 -70.9(3) . . . . ?
Cu1 P2 C26 C31 104.5(3) . . . . ?
Cu1 P2 C32 C33 -41.5(3) . . . . ?
Cu1 P2 C32 C37 138.5(3) . . . . ?
Cu1 P2 C38 C39 154.5(3) . . . . ?
Cu1 P2 C38 C43 -26.9(3) . . . . ?
P1 C8 C9 C10 -177.7(3) . . . . ?
P1 C8 C13 C12 178.2(3) . . . . ?
P1 C14 C15 C16 -178.9(4) . . . . ?
P1 C14 C19 C18 178.9(3) . . . . ?
P1 C20 C21 C22 179.9(3) . . . . ?
P1 C20 C25 C24 -178.7(4) . . . . ?
P2 C26 C27 C28 175.7(4) . . . . ?
P2 C26 C31 C30 -175.3(3) . . . . ?
P2 C32 C33 C34 -178.8(3) . . . . ?
P2 C32 C37 C36 179.6(4) . . . . ?
P2 C38 C39 C40 176.3(4) . . . . ?
P2 C38 C43 C42 -176.5(3) . . . . ?
N1 C2 C3 N2 -16.2(5) . . . . ?
N2 C4 C5 C6 -178.3(5) . . . . ?
C1 N1 C2 C3 13.2(5) . . . . ?
C1 N2 C3 C2 15.4(5) . . . . ?
C1 N2 C4 C5 76.1(6) . . . . ?
C2 N1 C1 S1 172.6(3) . . . . ?
C2 N1 C1 N2 -4.1(5) . . . . ?
C3 N2 C1 S1 175.5(3) . . . . ?
C3 N2 C1 N1 -7.8(5) . . . . ?
C3 N2 C4 C5 -77.6(5) . . . . ?
C4 N2 C1 S1 19.8(6) . . . . ?
C4 N2 C1 N1 -163.5(4) . . . . ?
C4 N2 C3 C2 172.7(4) . . . . ?
C4 C5 C6 C7 171.5(5) . . . . ?
C8 P1 C14 C15 89.6(3) . . . . ?
C8 P1 C14 C19 -89.0(3) . . . . ?
C8 P1 C20 C21 2.2(4) . . . . ?
C8 P1 C20 C25 -177.5(3) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C8 C13 C12 -1.2(6) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C10 C11 C12 C13 1.4(7) . . . . ?
C11 C12 C13 C8 -0.4(6) . . . . ?
C13 C8 C9 C10 1.7(6) . . . . ?
C14 P1 C8 C9 -162.4(3) . . . . ?
C14 P1 C8 C13 18.2(3) . . . . ?
C14 P1 C20 C21 -103.3(3) . . . . ?
C14 P1 C20 C25 77.1(3) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C14 C19 C18 0.4(6) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C19 C14 C15 C16 -0.3(6) . . . . ?
C20 P1 C8 C9 91.7(3) . . . . ?
C20 P1 C8 C13 -87.7(3) . . . . ?
C20 P1 C14 C15 -164.1(3) . . . . ?
C20 P1 C14 C19 17.3(3) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C20 C25 C24 1.7(6) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C23 C24 C25 C20 -2.0(7) . . . . ?
C25 C20 C21 C22 -0.5(6) . . . . ?
C26 P2 C32 C33 84.7(3) . . . . ?
C26 P2 C32 C37 -95.3(4) . . . . ?
C26 P2 C38 C39 29.3(4) . . . . ?
C26 P2 C38 C43 -152.1(3) . . . . ?
C26 C27 C28 C29 -0.4(7) . . . . ?
C27 C26 C31 C30 0.2(6) . . . . ?
C27 C28 C29 C30 0.5(8) . . . . ?
C28 C29 C30 C31 -0.2(7) . . . . ?
C29 C30 C31 C26 -0.1(6) . . . . ?
C31 C26 C27 C28 0.1(6) . . . . ?
C32 P2 C26 C27 161.2(3) . . . . ?
C32 P2 C26 C31 -23.3(4) . . . . ?
C32 P2 C38 C39 -76.9(4) . . . . ?
C32 P2 C38 C43 101.7(3) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C33 C32 C37 C36 -0.4(6) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C37 0.0(7) . . . . ?
C35 C36 C37 C32 -0.2(7) . . . . ?
C37 C32 C33 C34 1.2(6) . . . . ?
C38 P2 C26 C27 54.4(4) . . . . ?
C38 P2 C26 C31 -130.2(3) . . . . ?
C38 P2 C32 C33 -168.6(3) . . . . ?
C38 P2 C32 C37 11.4(4) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C39 C38 C43 C42 2.2(6) . . . . ?
C39 C40 C41 C42 1.9(8) . . . . ?
C40 C41 C42 C43 -1.9(8) . . . . ?
C41 C42 C43 C38 -0.1(7) . . . . ?
C43 C38 C39 C40 -2.2(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.130 0.210 0.713 18.7 1.5 ?
2 0.078 0.287 0.225 7.2 0.0 ?
3 -0.078 0.713 0.775 7.2 0.0 ?
4 0.130 0.790 0.287 18.7 1.4 ?
5 0.370 0.290 0.213 18.7 1.5 ?
6 0.422 0.787 0.275 7.2 0.0 ?
7 0.578 0.213 0.725 7.2 0.0 ?
8 0.630 0.710 0.787 18.7 1.4 ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.111
_oxdiff_exptl_absorpt_empirical_full_min 0.580
