# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1421010'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C138 H112 Cu2 N4 S'
_chemical_formula_sum            'C138 H112 Cu2 N4 S'
_chemical_formula_weight         1985.45

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   20.1366(14)
_cell_length_b                   18.5935(12)
_cell_length_c                   28.856(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.5214(19)
_cell_angle_gamma                90
_cell_volume                     10754.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9156
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.43

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             4168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.470
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
SADABS (version 2012/4) as implemented in APEX2, version 2014.9-0, Bruker AXS
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'INCOATEC ImuS micro-focus source'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            73504
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21661
_reflns_number_gt                19259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'APEX2 v.2014.9-0 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565

Mercury: visualization and analysis of crystal structures
C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, 
R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006 
;
_computing_publication_material  'APEX2 v.2014.9-0 (Bruker AXS Inc., 2014)'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+14.9691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.494(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21661
_refine_ls_number_parameters     1376
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56181(3) 0.25632(4) 0.44001(2) 0.02174(17) Uani 0.9126(14) 1 d . . P A
1
Cu2 Cu 0.48359(3) 0.26680(4) 0.54719(2) 0.02196(18) Uani 0.9126(14) 1 d . . P A
1
S1 S 0.56929(9) 0.25858(13) 0.51235(6) 0.0508(5) Uani 0.9126(14) 1 d . . P A 1
Cu1X Cu 0.5279(5) 0.2688(4) 0.4269(3) 0.02196(18) Uani 0.0874(14) 1 d . U P A 2
Cu2X Cu 0.4493(4) 0.2775(4) 0.5322(3) 0.02174(17) Uani 0.0874(14) 1 d . U P A 2
S1X S 0.4529(12) 0.3129(15) 0.4647(7) 0.069(7) Uani 0.0874(14) 1 d . U P A 2
N1 N 0.63373(18) 0.2163(2) 0.36341(13) 0.0166(8) Uani 1 1 d . . . . .
N2 N 0.56103(19) 0.2966(2) 0.34047(13) 0.0183(8) Uani 1 1 d . . . . .
N3 N 0.38013(19) 0.2284(2) 0.60957(13) 0.0185(8) Uani 1 1 d . . . . .
N4 N 0.44777(19) 0.3113(2) 0.63483(13) 0.0208(8) Uani 1 1 d . . . . .
C1 C 0.5827(2) 0.2556(2) 0.37816(16) 0.0181(9) Uani 1 1 d . . . . .
C2 C 0.6434(2) 0.2315(3) 0.31773(17) 0.0205(10) Uani 1 1 d . . . . .
H2 H 0.6757 0.2104 0.2999 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5980(2) 0.2823(3) 0.30340(16) 0.0212(10) Uani 1 1 d . . . . .
H3 H 0.5924 0.3041 0.2735 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6677(2) 0.1639(2) 0.39400(16) 0.0186(9) Uani 1 1 d . . . . .
C5 C 0.6430(2) 0.0943(2) 0.39358(16) 0.0185(9) Uani 1 1 d . . . . .
C6 C 0.6705(2) 0.0465(3) 0.42676(17) 0.0205(10) Uani 1 1 d . . . . .
H6 H 0.6536 -0.0012 0.4272 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7225(2) 0.0666(3) 0.45962(17) 0.0216(10) Uani 1 1 d . . . . .
C8 C 0.7468(2) 0.1359(3) 0.45858(17) 0.0241(10) Uani 1 1 d . . . . .
H8 H 0.7825 0.1498 0.4806 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7202(2) 0.1857(2) 0.42609(17) 0.0207(10) Uani 1 1 d . . . . .
C10 C 0.7512(3) 0.0150(3) 0.4966(2) 0.0326(12) Uani 1 1 d . . . . .
H10A H 0.7960 0.0004 0.4899 0.049 Uiso 1 1 calc R U . . .
H10B H 0.7225 -0.0276 0.4969 0.049 Uiso 1 1 calc R U . . .
H10C H 0.7537 0.0386 0.5271 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5859(2) 0.0713(3) 0.35751(17) 0.0231(10) Uani 1 1 d . . . . .
H11 H 0.5641 0.1167 0.3453 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5321(2) 0.0291(3) 0.38016(18) 0.0229(10) Uani 1 1 d . . . . .
C13 C 0.5111(3) -0.0378(3) 0.36542(18) 0.0268(11) Uani 1 1 d . . . . .
H13 H 0.5320 -0.0613 0.3414 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4592(3) -0.0715(3) 0.3855(2) 0.0340(12) Uani 1 1 d . . . . .
H14 H 0.4449 -0.1179 0.3750 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4289(3) -0.0388(3) 0.4198(2) 0.0436(15) Uani 1 1 d . . . . .
H15 H 0.3927 -0.0614 0.4328 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4515(4) 0.0282(4) 0.4358(3) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.4315 0.0513 0.4603 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5027(3) 0.0608(3) 0.4160(3) 0.0499(18) Uani 1 1 d . . . . .
H17 H 0.5184 0.1063 0.4273 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6121(3) 0.0343(3) 0.31577(18) 0.0326(13) Uani 1 1 d . . . . .
C19 C 0.5889(3) 0.0552(4) 0.2710(2) 0.0430(15) Uani 1 1 d . . . . .
H19 H 0.5588 0.0944 0.2663 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6104(4) 0.0179(4) 0.2320(2) 0.0515(19) Uani 1 1 d . . . . .
H20 H 0.5955 0.0333 0.2014 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6520(4) -0.0397(4) 0.2383(3) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.6646 -0.0654 0.2121 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6751(3) -0.0603(4) 0.2815(2) 0.0493(17) Uani 1 1 d . . . . .
H22 H 0.7047 -0.1001 0.2858 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6559(3) -0.0234(3) 0.3201(2) 0.0381(13) Uani 1 1 d . . . . .
H23 H 0.6733 -0.0383 0.3504 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7479(3) 0.2624(3) 0.42369(19) 0.0266(11) Uani 1 1 d . . . . .
H24 H 0.7081 0.2944 0.4176 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7841(3) 0.2888(3) 0.46926(19) 0.0306(12) Uani 1 1 d . . . . .
C26 C 0.7489(3) 0.2956(3) 0.5080(2) 0.0407(14) Uani 1 1 d . . . . .
H26 H 0.7033 0.2815 0.5061 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7793(4) 0.3228(4) 0.5494(2) 0.0534(18) Uani 1 1 d . . . . .
H27 H 0.7548 0.3278 0.5757 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8463(4) 0.3427(3) 0.5520(2) 0.0489(18) Uani 1 1 d . . . . .
H28 H 0.8675 0.3608 0.5805 0.059 Uiso 1 1 calc R U . . .
C29 C 0.8812(3) 0.3368(3) 0.5149(2) 0.0450(16) Uani 1 1 d . . . . .
H29 H 0.9264 0.3520 0.5169 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8510(3) 0.3084(3) 0.4732(2) 0.0361(13) Uani 1 1 d . . . . .
H30 H 0.8764 0.3025 0.4474 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7866(3) 0.2702(3) 0.3818(2) 0.0335(13) Uani 1 1 d . . . . .
C32 C 0.8293(3) 0.2175(4) 0.3693(2) 0.0448(15) Uani 1 1 d . . . . .
H32 H 0.8359 0.1757 0.3881 0.054 Uiso 1 1 calc R U . . .
C33 C 0.8632(4) 0.2242(4) 0.3297(3) 0.062(2) Uani 1 1 d . . . . .
H33 H 0.8915 0.1868 0.3208 0.075 Uiso 1 1 calc R U . . .
C34 C 0.8544(5) 0.2878(5) 0.3030(3) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.8781 0.2946 0.2764 0.078 Uiso 1 1 calc R U . . .
C35 C 0.8115(4) 0.3391(5) 0.3158(3) 0.061(2) Uani 1 1 d . . . . .
H35 H 0.8040 0.3811 0.2973 0.074 Uiso 1 1 calc R U . . .
C36 C 0.7798(3) 0.3311(3) 0.3541(2) 0.0427(15) Uani 1 1 d . . . . .
H36 H 0.7514 0.3687 0.3627 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5081(2) 0.3470(2) 0.34257(15) 0.0182(9) Uani 1 1 d . . . . .
C38 C 0.5237(2) 0.4174(2) 0.35654(15) 0.0184(9) Uani 1 1 d . . . . .
C39 C 0.4714(2) 0.4655(3) 0.35924(16) 0.0204(10) Uani 1 1 d . . . . .
H39 H 0.4813 0.5139 0.3680 0.025 Uiso 1 1 calc R U . . .
C40 C 0.4051(2) 0.4452(3) 0.34949(17) 0.0229(10) Uani 1 1 d . . . . .
C41 C 0.3914(2) 0.3744(3) 0.33618(16) 0.0232(10) Uani 1 1 d . . . . .
H41 H 0.3463 0.3599 0.3294 0.028 Uiso 1 1 calc R U . . .
C42 C 0.4415(2) 0.3249(3) 0.33259(16) 0.0218(10) Uani 1 1 d . . . . .
C43 C 0.3495(3) 0.4978(3) 0.3547(2) 0.0332(13) Uani 1 1 d . . . . .
H43A H 0.3452 0.5058 0.3878 0.050 Uiso 1 1 calc R U . . .
H43B H 0.3076 0.4783 0.3396 0.050 Uiso 1 1 calc R U . . .
H43C H 0.3596 0.5435 0.3399 0.050 Uiso 1 1 calc R U . . .
C44 C 0.4261(3) 0.2479(3) 0.3177(2) 0.0303(12) Uani 1 1 d . . . . .
H44 H 0.4629 0.2179 0.3334 0.036 Uiso 1 1 calc R U . . .
C45 C 0.3620(3) 0.2211(3) 0.3360(2) 0.0339(13) Uani 1 1 d . . . . .
C46 C 0.3641(4) 0.1969(4) 0.3814(2) 0.0534(18) Uani 1 1 d . . . . .
H46 H 0.4056 0.1944 0.4001 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3065(5) 0.1764(5) 0.3997(3) 0.082(3) Uani 1 1 d . . . . .
H47 H 0.3089 0.1591 0.4308 0.098 Uiso 1 1 calc R U . . .
C48 C 0.2466(5) 0.1803(4) 0.3746(3) 0.067(2) Uani 1 1 d . . . . .
H48 H 0.2072 0.1673 0.3882 0.081 Uiso 1 1 calc R U . . .
C49 C 0.2429(3) 0.2031(4) 0.3290(3) 0.0532(18) Uani 1 1 d . . . . .
H49 H 0.2011 0.2049 0.3108 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3006(3) 0.2236(3) 0.3099(2) 0.0398(14) Uani 1 1 d . . . . .
H50 H 0.2980 0.2395 0.2785 0.048 Uiso 1 1 calc R U . . .
C51 C 0.4296(3) 0.2374(4) 0.2659(2) 0.0434(15) Uani 1 1 d . U . . .
C52 C 0.4368(3) 0.2914(5) 0.2358(2) 0.0505(17) Uani 1 1 d . U . . .
H52 H 0.4387 0.3395 0.2469 0.061 Uiso 1 1 calc R U . . .
C53 C 0.4415(4) 0.2783(7) 0.1878(3) 0.076(2) Uani 1 1 d . U . . .
H53 H 0.4460 0.3165 0.1665 0.092 Uiso 1 1 calc R U . . .
C54 C 0.4394(5) 0.2063(7) 0.1733(3) 0.084(3) Uani 1 1 d . U . . .
H54 H 0.4425 0.1952 0.1414 0.100 Uiso 1 1 calc R U . . .
C55 C 0.4330(6) 0.1527(7) 0.2040(4) 0.105(3) Uani 1 1 d . U . . .
H55 H 0.4327 0.1041 0.1938 0.126 Uiso 1 1 calc R U . . .
C56 C 0.4272(5) 0.1674(5) 0.2489(3) 0.083(3) Uani 1 1 d . U . . .
H56 H 0.4213 0.1288 0.2697 0.100 Uiso 1 1 calc R U . . .
C57 C 0.5955(2) 0.4407(3) 0.36880(16) 0.0205(10) Uani 1 1 d . . . . .
H57 H 0.6208 0.3958 0.3779 0.025 Uiso 1 1 calc R U . . .
C58 C 0.6004(2) 0.4872(3) 0.41172(17) 0.0243(10) Uani 1 1 d . . . . .
C59 C 0.6017(2) 0.5612(3) 0.41024(18) 0.0275(11) Uani 1 1 d . . . . .
H59 H 0.6039 0.5853 0.3814 0.033 Uiso 1 1 calc R U . . .
C60 C 0.5999(3) 0.6006(3) 0.4515(2) 0.0394(14) Uani 1 1 d . . . . .
H60 H 0.6002 0.6517 0.4508 0.047 Uiso 1 1 calc R U . . .
C61 C 0.5977(3) 0.5648(4) 0.4934(2) 0.0426(16) Uani 1 1 d . . . . .
H61 H 0.5960 0.5916 0.5213 0.051 Uiso 1 1 calc R U . . .
C62 C 0.5980(3) 0.4914(4) 0.4950(2) 0.0415(15) Uani 1 1 d . . . . .
H62 H 0.5973 0.4674 0.5241 0.050 Uiso 1 1 calc R U . . .
C63 C 0.5994(3) 0.4519(3) 0.45468(18) 0.0316(12) Uani 1 1 d . . . . .
H63 H 0.5998 0.4009 0.4559 0.038 Uiso 1 1 calc R U . . .
C64 C 0.6275(2) 0.4712(3) 0.32698(18) 0.0250(11) Uani 1 1 d . . . . .
C65 C 0.5956(3) 0.4694(3) 0.28232(18) 0.0295(11) Uani 1 1 d . . . . .
H65 H 0.5517 0.4506 0.2774 0.035 Uiso 1 1 calc R U . . .
C66 C 0.6266(3) 0.4945(3) 0.2445(2) 0.0369(13) Uani 1 1 d . . . . .
H66 H 0.6047 0.4906 0.2140 0.044 Uiso 1 1 calc R U . . .
C67 C 0.6891(3) 0.5252(4) 0.2514(2) 0.0463(16) Uani 1 1 d . . . . .
H67 H 0.7099 0.5440 0.2258 0.056 Uiso 1 1 calc R U . . .
C68 C 0.7209(3) 0.5283(4) 0.2957(2) 0.0446(15) Uani 1 1 d . . . . .
H68 H 0.7640 0.5495 0.3007 0.053 Uiso 1 1 calc R U . . .
C69 C 0.6908(3) 0.5008(3) 0.3332(2) 0.0324(12) Uani 1 1 d . . . . .
H69 H 0.7139 0.5024 0.3635 0.039 Uiso 1 1 calc R U . . .
C70 C 0.5046(2) 0.3591(3) 0.63493(15) 0.0193(9) Uani 1 1 d . . . . .
C71 C 0.4962(2) 0.4266(2) 0.61445(15) 0.0178(9) Uani 1 1 d . . . . .
C72 C 0.5521(2) 0.4686(3) 0.61067(15) 0.0199(10) Uani 1 1 d . . . . .
H72 H 0.5469 0.5153 0.5976 0.024 Uiso 1 1 calc R U . . .
C73 C 0.6163(2) 0.4436(3) 0.62574(16) 0.0226(10) Uani 1 1 d . . . . .
C74 C 0.6224(2) 0.3770(3) 0.64715(16) 0.0227(10) Uani 1 1 d . . . . .
H74 H 0.6656 0.3603 0.6583 0.027 Uiso 1 1 calc R U . . .
C75 C 0.5673(2) 0.3336(3) 0.65281(16) 0.0195(9) Uani 1 1 d . . . . .
C76 C 0.6769(3) 0.4884(3) 0.6194(2) 0.0319(12) Uani 1 1 d . . . . .
H76A H 0.6777 0.5304 0.6400 0.048 Uiso 1 1 calc R U . . .
H76B H 0.6754 0.5045 0.5870 0.048 Uiso 1 1 calc R U . . .
H76C H 0.7172 0.4595 0.6272 0.048 Uiso 1 1 calc R U . . .
C77 C 0.5744(3) 0.2628(3) 0.67862(18) 0.0268(11) Uani 1 1 d . . . . .
H77 H 0.5366 0.2316 0.6657 0.032 Uiso 1 1 calc R U . . .
C78 C 0.5665(3) 0.2731(3) 0.73087(19) 0.0287(11) Uani 1 1 d . . . . .
C79 C 0.5512(3) 0.3376(3) 0.75019(18) 0.0319(12) Uani 1 1 d . . . . .
H79 H 0.5472 0.3792 0.7310 0.038 Uiso 1 1 calc R U . . .
C80 C 0.5415(3) 0.3439(3) 0.7971(2) 0.0427(14) Uani 1 1 d . . . . .
H80 H 0.5308 0.3895 0.8093 0.051 Uiso 1 1 calc R U . . .
C81 C 0.5471(3) 0.2855(4) 0.8255(2) 0.0435(15) Uani 1 1 d . . . . .
H81 H 0.5403 0.2899 0.8575 0.052 Uiso 1 1 calc R U . . .
C82 C 0.5628(3) 0.2205(3) 0.8075(2) 0.0396(14) Uani 1 1 d . . . . .
H82 H 0.5676 0.1796 0.8273 0.048 Uiso 1 1 calc R U . . .
C83 C 0.5718(3) 0.2129(3) 0.7602(2) 0.0355(13) Uani 1 1 d . . . . .
H83 H 0.5816 0.1670 0.7480 0.043 Uiso 1 1 calc R U . . .
C84 C 0.6379(3) 0.2249(3) 0.6691(2) 0.0311(12) Uani 1 1 d . . . . .
C85 C 0.6379(3) 0.1880(4) 0.6276(2) 0.0417(14) Uani 1 1 d . . . . .
H85 H 0.5980 0.1845 0.6073 0.050 Uiso 1 1 calc R U . . .
C86 C 0.6965(4) 0.1556(4) 0.6155(3) 0.061(2) Uani 1 1 d . . . . .
H86 H 0.6961 0.1294 0.5872 0.073 Uiso 1 1 calc R U . . .
C87 C 0.7544(3) 0.1616(4) 0.6442(3) 0.0535(17) Uani 1 1 d . . . . .
H87 H 0.7946 0.1418 0.6351 0.064 Uiso 1 1 calc R U . . .
C88 C 0.7542(3) 0.1962(5) 0.6860(3) 0.0575(19) Uani 1 1 d . . . . .
H88 H 0.7940 0.1985 0.7066 0.069 Uiso 1 1 calc R U . . .
C89 C 0.6965(3) 0.2279(4) 0.6985(3) 0.0488(17) Uani 1 1 d . . . . .
H89 H 0.6970 0.2520 0.7275 0.059 Uiso 1 1 calc R U . . .
C90 C 0.4261(2) 0.4535(3) 0.59855(16) 0.0204(10) Uani 1 1 d . . . . .
H90 H 0.4021 0.4120 0.5825 0.025 Uiso 1 1 calc R U . . .
C91 C 0.3887(3) 0.4708(3) 0.64099(18) 0.0242(10) Uani 1 1 d . . . . .
C92 C 0.3205(3) 0.4668(3) 0.6364(2) 0.0392(14) Uani 1 1 d . . . . .
H92 H 0.2975 0.4558 0.6069 0.047 Uiso 1 1 calc R U . . .
C93 C 0.2845(3) 0.4790(4) 0.6747(2) 0.0521(18) Uani 1 1 d . . . . .
H93 H 0.2372 0.4749 0.6715 0.062 Uiso 1 1 calc R U . . .
C94 C 0.3179(3) 0.4969(4) 0.7170(2) 0.0477(16) Uani 1 1 d . . . . .
H94 H 0.2935 0.5060 0.7430 0.057 Uiso 1 1 calc R U . . .
C95 C 0.3859(3) 0.5015(3) 0.7219(2) 0.0393(14) Uani 1 1 d . . . . .
H95 H 0.4087 0.5127 0.7514 0.047 Uiso 1 1 calc R U . . .
C96 C 0.4218(3) 0.4899(3) 0.68385(19) 0.0338(13) Uani 1 1 d . . . . .
H96 H 0.4690 0.4950 0.6870 0.041 Uiso 1 1 calc R U . . .
C97 C 0.4249(2) 0.5135(3) 0.56290(17) 0.0271(11) Uani 1 1 d . . . . .
C98 C 0.4138(3) 0.5842(3) 0.5739(2) 0.0370(13) Uani 1 1 d . . . . .
H98 H 0.4060 0.5964 0.6049 0.044 Uiso 1 1 calc R U . . .
C99 C 0.4139(3) 0.6385(4) 0.5403(3) 0.0514(17) Uani 1 1 d . . . . .
H99 H 0.4063 0.6871 0.5485 0.062 Uiso 1 1 calc R U . . .
C100 C 0.4250(3) 0.6213(5) 0.4953(3) 0.055(2) Uani 1 1 d . . . . .
H100 H 0.4258 0.6581 0.4725 0.066 Uiso 1 1 calc R U . . .
C101 C 0.4348(3) 0.5513(5) 0.4835(2) 0.0521(19) Uani 1 1 d . . . . .
H101 H 0.4413 0.5394 0.4522 0.062 Uiso 1 1 calc R U . . .
C102 C 0.4353(3) 0.4964(4) 0.5172(2) 0.0393(14) Uani 1 1 d . . . . .
H102 H 0.4428 0.4479 0.5088 0.047 Uiso 1 1 calc R U . . .
C103 C 0.3657(2) 0.2450(3) 0.65452(16) 0.0220(10) Uani 1 1 d . . . . .
H103 H 0.3320 0.2237 0.6709 0.026 Uiso 1 1 calc R U . . .
C104 C 0.4080(2) 0.2964(3) 0.67035(17) 0.0225(10) Uani 1 1 d . . . . .
H104 H 0.4105 0.3185 0.7001 0.027 Uiso 1 1 calc R U . . .
C105 C 0.3498(2) 0.1732(2) 0.57935(16) 0.0194(9) Uani 1 1 d . . . . .
C106 C 0.3830(2) 0.1077(3) 0.57623(16) 0.0207(9) Uani 1 1 d . . . . .
C107 C 0.3558(2) 0.0574(3) 0.54409(17) 0.0207(10) Uani 1 1 d . . . . .
H107 H 0.3776 0.0125 0.5415 0.025 Uiso 1 1 calc R U . . .
C108 C 0.2981(2) 0.0709(3) 0.51595(17) 0.0216(10) Uani 1 1 d . . . . .
C109 C 0.2657(2) 0.1360(3) 0.52071(17) 0.0232(10) Uani 1 1 d . . . . .
H109 H 0.2253 0.1448 0.5018 0.028 Uiso 1 1 calc R U . . .
C110 C 0.2898(2) 0.1885(2) 0.55183(17) 0.0224(10) Uani 1 1 d . . . . .
C111 C 0.2712(3) 0.0163(3) 0.47987(19) 0.0293(12) Uani 1 1 d . . . . .
H11A H 0.2986 0.0168 0.4536 0.044 Uiso 1 1 calc R U . . .
H11B H 0.2250 0.0285 0.4688 0.044 Uiso 1 1 calc R U . . .
H11C H 0.2726 -0.0318 0.4939 0.044 Uiso 1 1 calc R U . . .
C112 C 0.4440(2) 0.0919(3) 0.60887(17) 0.0237(10) Uani 1 1 d . . . . .
H112 H 0.4688 0.1383 0.6133 0.028 Uiso 1 1 calc R U . . .
C113 C 0.4257(3) 0.0699(3) 0.65638(19) 0.0304(12) Uani 1 1 d . U . . .
C114 C 0.4705(4) 0.0836(3) 0.6947(2) 0.0455(15) Uani 1 1 d . U . . .
H114 H 0.5119 0.1060 0.6905 0.055 Uiso 1 1 calc R U . . .
C115 C 0.4561(4) 0.0654(4) 0.7385(2) 0.0528(17) Uani 1 1 d . U . . .
H115 H 0.4878 0.0755 0.7642 0.063 Uiso 1 1 calc R U . . .
C116 C 0.3987(4) 0.0339(5) 0.7459(2) 0.0554(18) Uani 1 1 d . U . . .
H116 H 0.3902 0.0188 0.7762 0.066 Uiso 1 1 calc R U . . .
C117 C 0.3522(4) 0.0240(7) 0.7086(3) 0.087(3) Uani 1 1 d . U . . .
H117 H 0.3093 0.0058 0.7134 0.105 Uiso 1 1 calc R U . . .
C118 C 0.3673(4) 0.0404(6) 0.6634(2) 0.072(3) Uani 1 1 d . U . . .
H118 H 0.3356 0.0304 0.6376 0.087 Uiso 1 1 calc R U . . .
C119 C 0.4921(2) 0.0386(3) 0.58874(18) 0.0248(11) Uani 1 1 d . . . . .
C120 C 0.4998(3) -0.0314(3) 0.60261(19) 0.0300(11) Uani 1 1 d . . . . .
H120 H 0.4737 -0.0497 0.6257 0.036 Uiso 1 1 calc R U . . .
C121 C 0.5448(3) -0.0758(3) 0.5836(2) 0.0409(14) Uani 1 1 d . . . . .
H121 H 0.5500 -0.1241 0.5941 0.049 Uiso 1 1 calc R U . . .
C122 C 0.5819(4) -0.0510(4) 0.5499(3) 0.0579(19) Uani 1 1 d . . . . .
H122 H 0.6123 -0.0823 0.5367 0.070 Uiso 1 1 calc R U . . .
C123 C 0.5757(4) 0.0185(4) 0.5351(3) 0.058(2) Uani 1 1 d . . . . .
H123 H 0.6019 0.0356 0.5117 0.070 Uiso 1 1 calc R U . . .
C124 C 0.5302(3) 0.0652(3) 0.5543(2) 0.0409(14) Uani 1 1 d . . . . .
H124 H 0.5256 0.1137 0.5441 0.049 Uiso 1 1 calc R U . . .
C125 C 0.2523(3) 0.2584(3) 0.55839(19) 0.0287(12) Uani 1 1 d . . . . .
H125 H 0.2883 0.2925 0.5705 0.034 Uiso 1 1 calc R U . B 1
C126 C 0.2079(3) 0.2540(3) 0.5977(2) 0.0352(13) Uani 1 1 d . U . . .
C127 C 0.2008(4) 0.3116(4) 0.6269(3) 0.0538(17) Uani 1 1 d . U . . .
H127 H 0.2251 0.3544 0.6226 0.065 Uiso 1 1 calc R U . . .
C128 C 0.1594(4) 0.3086(5) 0.6619(3) 0.064(2) Uani 1 1 d . U . . .
H128 H 0.1566 0.3490 0.6818 0.077 Uiso 1 1 calc R U . . .
C129 C 0.1232(5) 0.2508(5) 0.6685(4) 0.075(2) Uani 1 1 d . U . . .
H129 H 0.0933 0.2504 0.6921 0.090 Uiso 1 1 calc R U . . .
C130 C 0.1295(6) 0.1909(6) 0.6408(4) 0.106(4) Uani 1 1 d . U . . .
H130 H 0.1049 0.1484 0.6457 0.127 Uiso 1 1 calc R U . . .
C131 C 0.1717(5) 0.1931(5) 0.6058(4) 0.093(4) Uani 1 1 d . U . . .
H131 H 0.1759 0.1518 0.5869 0.112 Uiso 1 1 calc R U . . .
C132 C 0.4305(2) 0.2692(3) 0.59688(17) 0.0206(10) Uani 1 1 d . . . . .
C1X C 0.2295(10) 0.2881(12) 0.5104(6) 0.034(2) Uani 0.46(3) 1 d D U P C 1
C2X C 0.1627(11) 0.2939(11) 0.4969(7) 0.055(5) Uani 0.46(3) 1 d D U P C 1
H2X H 0.1332 0.2802 0.5191 0.066 Uiso 0.46(3) 1 calc R U P C 1
C3X C 0.1335(13) 0.3177(12) 0.4543(7) 0.069(6) Uani 0.46(3) 1 d D U P C 1
H3X H 0.0866 0.3208 0.4467 0.083 Uiso 0.46(3) 1 calc R U P C 1
C4X C 0.1794(13) 0.3362(10) 0.4239(7) 0.060(5) Uani 0.46(3) 1 d D U P C 1
H4X H 0.1630 0.3532 0.3940 0.072 Uiso 0.46(3) 1 calc R U P C 1
C5X C 0.2478(13) 0.3319(12) 0.4340(6) 0.065(5) Uani 0.46(3) 1 d D U P C 1
H5X H 0.2778 0.3446 0.4120 0.078 Uiso 0.46(3) 1 calc R U P C 1
C6X C 0.2698(12) 0.3078(11) 0.4783(6) 0.044(4) Uani 0.46(3) 1 d D U P C 1
H6X H 0.3166 0.3051 0.4865 0.052 Uiso 0.46(3) 1 calc R U P C 1
C1Y C 0.2075(9) 0.2840(9) 0.5141(5) 0.034(2) Uani 0.54(3) 1 d D U P C 2
C2Y C 0.1405(8) 0.2805(9) 0.5081(6) 0.045(3) Uani 0.54(3) 1 d D U P C 2
H2Y H 0.1165 0.2609 0.5319 0.054 Uiso 0.54(3) 1 calc R U P C 2
C3Y C 0.1058(10) 0.3058(9) 0.4664(6) 0.063(4) Uani 0.54(3) 1 d D U P C 2
H3Y H 0.0585 0.3049 0.4612 0.076 Uiso 0.54(3) 1 calc R U P C 2
C4Y C 0.1457(12) 0.3322(9) 0.4335(6) 0.059(4) Uani 0.54(3) 1 d D U P C 2
H4Y H 0.1229 0.3490 0.4053 0.070 Uiso 0.54(3) 1 calc R U P C 2
C5Y C 0.2136(13) 0.3368(9) 0.4369(6) 0.062(4) Uani 0.54(3) 1 d D U P C 2
H5Y H 0.2387 0.3552 0.4133 0.075 Uiso 0.54(3) 1 calc R U P C 2
C6Y C 0.2412(12) 0.3104(10) 0.4803(5) 0.056(4) Uani 0.54(3) 1 d D U P C 2
H6Y H 0.2885 0.3116 0.4861 0.067 Uiso 0.54(3) 1 calc R U P C 2


_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 C1 1.873(5) . ?
Cu1 S1 2.0787(17) . ?
Cu2 C132 1.869(5) . ?
Cu2 S1 2.0848(18) . ?
Cu1X C1 1.886(9) . ?
Cu1X S1X 2.11(2) . ?
Cu2X C132 1.946(9) . ?
Cu2X S1X 2.06(2) . ?
N1 C1 1.362(6) . ?
N1 C2 1.380(6) . ?
N1 C4 1.444(6) . ?
N2 C1 1.365(6) . ?
N2 C3 1.386(6) . ?
N2 C37 1.426(6) . ?
N3 C132 1.346(6) . ?
N3 C103 1.391(6) . ?
N3 C105 1.444(6) . ?
N4 C132 1.364(6) . ?
N4 C104 1.388(6) . ?
N4 C70 1.449(6) . ?
C2 C3 1.352(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.385(6) . ?
C4 C9 1.398(6) . ?
C5 C6 1.383(7) . ?
C5 C11 1.536(6) . ?
C6 C7 1.394(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(7) . ?
C7 C10 1.508(7) . ?
C8 C9 1.388(7) . ?
C8 H8 0.9500 . ?
C9 C24 1.536(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C18 1.524(8) . ?
C11 C12 1.534(7) . ?
C11 H11 1.0000 . ?
C12 C13 1.369(7) . ?
C12 C17 1.373(8) . ?
C13 C14 1.390(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.358(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.386(8) . ?
C18 C23 1.387(9) . ?
C19 C20 1.422(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.344(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C31 1.508(8) . ?
C24 C25 1.522(7) . ?
C24 H24 1.0000 . ?
C25 C26 1.386(9) . ?
C25 C30 1.388(8) . ?
C26 C27 1.386(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.342(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.374(9) . ?
C31 C36 1.385(8) . ?
C32 C33 1.392(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.414(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.337(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.396(7) . ?
C37 C42 1.405(7) . ?
C38 C39 1.389(7) . ?
C38 C57 1.519(6) . ?
C39 C40 1.391(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(7) . ?
C40 C43 1.504(7) . ?
C41 C42 1.378(7) . ?
C41 H41 0.9500 . ?
C42 C44 1.519(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C51 1.516(9) . ?
C44 C45 1.524(9) . ?
C44 H44 1.0000 . ?
C45 C46 1.382(9) . ?
C45 C50 1.386(8) . ?
C46 C47 1.374(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.348(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.345(11) . ?
C51 C56 1.390(11) . ?
C52 C53 1.417(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.402(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.349(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.339(13) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.505(7) . ?
C57 C64 1.531(7) . ?
C57 H57 1.0000 . ?
C58 C59 1.377(8) . ?
C58 C63 1.404(7) . ?
C59 C60 1.403(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.366(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.379(8) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.384(7) . ?
C64 C69 1.384(8) . ?
C65 C66 1.388(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.376(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.388(8) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.389(7) . ?
C70 C75 1.400(7) . ?
C71 C72 1.382(7) . ?
C71 C90 1.527(6) . ?
C72 C73 1.402(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(7) . ?
C73 C76 1.504(7) . ?
C74 C75 1.394(7) . ?
C74 H74 0.9500 . ?
C75 C77 1.514(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C84 1.508(8) . ?
C77 C78 1.543(8) . ?
C77 H77 1.0000 . ?
C78 C79 1.370(8) . ?
C78 C83 1.401(8) . ?
C79 C80 1.391(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.360(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.366(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.402(8) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.378(8) . ?
C84 C89 1.388(8) . ?
C85 C86 1.399(10) . ?
C85 H85 0.9500 . ?
C86 C87 1.368(11) . ?
C86 H86 0.9500 . ?
C87 C88 1.369(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.380(10) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C97 1.516(7) . ?
C90 C91 1.532(7) . ?
C90 H90 1.0000 . ?
C91 C92 1.368(8) . ?
C91 C96 1.394(8) . ?
C92 C93 1.399(8) . ?
C92 H92 0.9500 . ?
C93 C94 1.378(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.366(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.388(8) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.374(8) . ?
C97 C102 1.391(8) . ?
C98 C99 1.400(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.376(11) . ?
C99 H99 0.9500 . ?
C100 C101 1.365(12) . ?
C100 H100 0.9500 . ?
C101 C102 1.410(10) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.332(7) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C106 1.398(7) . ?
C105 C110 1.408(7) . ?
C106 C107 1.392(6) . ?
C106 C112 1.504(6) . ?
C107 C108 1.375(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.387(7) . ?
C108 C111 1.517(6) . ?
C109 C110 1.383(7) . ?
C109 H109 0.9500 . ?
C110 C125 1.523(7) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 C113 1.510(8) . ?
C112 C119 1.537(7) . ?
C112 H112 1.0000 . ?
C113 C118 1.332(9) . ?
C113 C114 1.381(8) . ?
C114 C115 1.367(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.332(11) . ?
C115 H115 0.9500 . ?
C116 C117 1.370(11) . ?
C116 H116 0.9500 . ?
C117 C118 1.401(10) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.366(8) . ?
C119 C124 1.403(8) . ?
C120 C121 1.380(8) . ?
C120 H120 0.9500 . ?
C121 C122 1.363(10) . ?
C121 H121 0.9500 . ?
C122 C123 1.364(11) . ?
C122 H122 0.9500 . ?
C123 C124 1.413(9) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C126 1.512(9) . ?
C125 C1X 1.520(18) . ?
C125 C1Y 1.566(15) . ?
C125 H125 1.0000 . ?
C126 C131 1.378(11) . ?
C126 C127 1.379(9) . ?
C127 C128 1.370(10) . ?
C127 H127 0.9500 . ?
C128 C129 1.322(13) . ?
C128 H128 0.9500 . ?
C129 C130 1.385(14) . ?
C129 H129 0.9500 . ?
C130 C131 1.382(13) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C1X C6X 1.340(19) . ?
C1X C2X 1.368(12) . ?
C2X C3X 1.382(11) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.377(12) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.381(12) . ?
C4X H4X 0.9500 . ?
C5X C6X 1.386(11) . ?
C5X H5X 0.9500 . ?
C6X H6X 0.9500 . ?
C1Y C6Y 1.335(18) . ?
C1Y C2Y 1.345(17) . ?
C2Y C3Y 1.412(16) . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.39(2) . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.36(2) . ?
C4Y H4Y 0.9500 . ?
C5Y C6Y 1.407(18) . ?
C5Y H5Y 0.9500 . ?
C6Y H6Y 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
C1 Cu1 S1 162.92(16) . . ?
C132 Cu2 S1 158.81(16) . . ?
Cu1 S1 Cu2 120.15(9) . . ?
C1 Cu1X S1X 159.1(8) . . ?
C132 Cu2X S1X 163.4(8) . . ?
Cu2X S1X Cu1X 117.0(11) . . ?
C1 N1 C2 111.7(4) . . ?
C1 N1 C4 119.9(4) . . ?
C2 N1 C4 128.3(4) . . ?
C1 N2 C3 110.7(4) . . ?
C1 N2 C37 121.1(4) . . ?
C3 N2 C37 128.2(4) . . ?
C132 N3 C103 111.1(4) . . ?
C132 N3 C105 121.5(4) . . ?
C103 N3 C105 127.3(4) . . ?
C132 N4 C104 111.0(4) . . ?
C132 N4 C70 119.6(4) . . ?
C104 N4 C70 129.3(4) . . ?
N1 C1 N2 104.1(4) . . ?
N1 C1 Cu1 123.2(3) . . ?
N2 C1 Cu1 132.2(3) . . ?
N1 C1 Cu1X 144.7(4) . . ?
N2 C1 Cu1X 110.9(4) . . ?
C3 C2 N1 106.3(4) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C5 C4 C9 121.7(4) . . ?
C5 C4 N1 118.5(4) . . ?
C9 C4 N1 119.5(4) . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C11 120.9(4) . . ?
C4 C5 C11 120.7(4) . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 C10 119.8(4) . . ?
C6 C7 C10 121.5(5) . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 118.1(4) . . ?
C8 C9 C24 122.2(4) . . ?
C4 C9 C24 119.7(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C11 C12 114.7(4) . . ?
C18 C11 C5 111.6(4) . . ?
C12 C11 C5 111.5(4) . . ?
C18 C11 H11 106.1 . . ?
C12 C11 H11 106.1 . . ?
C5 C11 H11 106.1 . . ?
C13 C12 C17 118.8(5) . . ?
C13 C12 C11 122.8(5) . . ?
C17 C12 C11 118.4(5) . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.2(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C12 121.4(6) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
C19 C18 C23 117.0(6) . . ?
C19 C18 C11 120.0(6) . . ?
C23 C18 C11 122.9(5) . . ?
C18 C19 C20 120.0(7) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.2(7) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 122.1(6) . . ?
C18 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C31 C24 C25 114.9(4) . . ?
C31 C24 C9 110.0(4) . . ?
C25 C24 C9 114.0(4) . . ?
C31 C24 H24 105.7 . . ?
C25 C24 H24 105.7 . . ?
C9 C24 H24 105.7 . . ?
C26 C25 C30 118.6(5) . . ?
C26 C25 C24 119.0(5) . . ?
C30 C25 C24 122.4(5) . . ?
C27 C26 C25 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.4(7) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.9(6) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.0(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.6(6) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 117.6(6) . . ?
C32 C31 C24 121.8(5) . . ?
C36 C31 C24 120.7(6) . . ?
C31 C32 C33 121.2(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 118.6(8) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 119.1(7) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 122.6(7) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
C38 C37 C42 121.2(4) . . ?
C38 C37 N2 118.6(4) . . ?
C42 C37 N2 120.1(4) . . ?
C39 C38 C37 118.0(4) . . ?
C39 C38 C57 120.8(4) . . ?
C37 C38 C57 121.2(4) . . ?
C38 C39 C40 122.2(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C41 118.3(4) . . ?
C39 C40 C43 120.9(5) . . ?
C41 C40 C43 120.8(4) . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C37 118.7(4) . . ?
C41 C42 C44 121.4(4) . . ?
C37 C42 C44 119.9(4) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C51 C44 C42 111.9(5) . . ?
C51 C44 C45 114.9(5) . . ?
C42 C44 C45 111.5(5) . . ?
C51 C44 H44 105.9 . . ?
C42 C44 H44 105.9 . . ?
C45 C44 H44 105.9 . . ?
C46 C45 C50 118.1(6) . . ?
C46 C45 C44 119.0(5) . . ?
C50 C45 C44 122.7(6) . . ?
C47 C46 C45 120.3(7) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 121.6(8) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 119.5(7) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 119.7(7) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 120.8(6) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C56 118.3(7) . . ?
C52 C51 C44 124.0(6) . . ?
C56 C51 C44 117.7(7) . . ?
C51 C52 C53 121.5(8) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C54 C53 C52 117.0(10) . . ?
C54 C53 H53 121.5 . . ?
C52 C53 H53 121.5 . . ?
C55 C54 C53 120.7(8) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 120.5(11) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 121.9(11) . . ?
C55 C56 H56 119.0 . . ?
C51 C56 H56 119.0 . . ?
C58 C57 C38 109.9(4) . . ?
C58 C57 C64 116.0(4) . . ?
C38 C57 C64 112.7(4) . . ?
C58 C57 H57 105.8 . . ?
C38 C57 H57 105.8 . . ?
C64 C57 H57 105.8 . . ?
C59 C58 C63 119.7(5) . . ?
C59 C58 C57 123.2(5) . . ?
C63 C58 C57 116.9(5) . . ?
C58 C59 C60 119.6(5) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C61 C60 C59 119.7(6) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C62 C61 C60 120.7(6) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 120.2(6) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C58 120.0(6) . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
C65 C64 C69 118.0(5) . . ?
C65 C64 C57 122.2(5) . . ?
C69 C64 C57 119.8(5) . . ?
C64 C65 C66 121.4(5) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C67 C66 C65 120.0(6) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 119.2(6) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
C67 C68 C69 120.6(6) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C64 C69 C68 120.8(6) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C71 C70 C75 122.0(4) . . ?
C71 C70 N4 119.3(4) . . ?
C75 C70 N4 118.5(4) . . ?
C72 C71 C70 118.5(4) . . ?
C72 C71 C90 121.8(4) . . ?
C70 C71 C90 119.6(4) . . ?
C71 C72 C73 121.4(5) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C73 C72 118.3(4) . . ?
C74 C73 C76 120.7(5) . . ?
C72 C73 C76 121.0(5) . . ?
C73 C74 C75 122.1(4) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 H74 118.9 . . ?
C74 C75 C70 117.4(4) . . ?
C74 C75 C77 121.5(4) . . ?
C70 C75 C77 121.1(4) . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C84 C77 C75 111.0(4) . . ?
C84 C77 C78 114.0(4) . . ?
C75 C77 C78 111.0(4) . . ?
C84 C77 H77 106.8 . . ?
C75 C77 H77 106.8 . . ?
C78 C77 H77 106.8 . . ?
C79 C78 C83 117.5(5) . . ?
C79 C78 C77 123.7(5) . . ?
C83 C78 C77 118.7(5) . . ?
C78 C79 C80 121.9(5) . . ?
C78 C79 H79 119.1 . . ?
C80 C79 H79 119.1 . . ?
C81 C80 C79 120.6(6) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
C80 C81 C82 119.1(6) . . ?
C80 C81 H81 120.5 . . ?
C82 C81 H81 120.5 . . ?
C81 C82 C83 121.1(5) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 H82 119.4 . . ?
C78 C83 C82 119.8(6) . . ?
C78 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C85 C84 C89 118.7(6) . . ?
C85 C84 C77 117.5(5) . . ?
C89 C84 C77 123.7(5) . . ?
C84 C85 C86 120.1(6) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C87 C86 C85 120.3(7) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C88 119.8(6) . . ?
C86 C87 H87 120.1 . . ?
C88 C87 H87 120.1 . . ?
C87 C88 C89 120.3(6) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C88 C89 C84 120.7(6) . . ?
C88 C89 H89 119.6 . . ?
C84 C89 H89 119.6 . . ?
C97 C90 C71 113.5(4) . . ?
C97 C90 C91 114.3(4) . . ?
C71 C90 C91 109.9(4) . . ?
C97 C90 H90 106.2 . . ?
C71 C90 H90 106.2 . . ?
C91 C90 H90 106.2 . . ?
C92 C91 C96 119.4(5) . . ?
C92 C91 C90 118.5(5) . . ?
C96 C91 C90 122.1(5) . . ?
C91 C92 C93 120.4(6) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 H92 119.8 . . ?
C94 C93 C92 119.6(6) . . ?
C94 C93 H93 120.2 . . ?
C92 C93 H93 120.2 . . ?
C95 C94 C93 120.4(6) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 120.2(6) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C95 C96 C91 120.0(5) . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
C98 C97 C102 118.6(5) . . ?
C98 C97 C90 122.6(5) . . ?
C102 C97 C90 118.7(5) . . ?
C97 C98 C99 121.3(6) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 H98 119.4 . . ?
C100 C99 C98 119.8(7) . . ?
C100 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
C101 C100 C99 119.9(6) . . ?
C101 C100 H100 120.1 . . ?
C99 C100 H100 120.1 . . ?
C100 C101 C102 120.6(6) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C97 C102 C101 119.8(7) . . ?
C97 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C104 C103 N3 107.1(4) . . ?
C104 C103 H103 126.4 . . ?
N3 C103 H103 126.4 . . ?
C103 C104 N4 106.6(4) . . ?
C103 C104 H104 126.7 . . ?
N4 C104 H104 126.7 . . ?
C106 C105 C110 122.0(4) . . ?
C106 C105 N3 118.8(4) . . ?
C110 C105 N3 119.2(4) . . ?
C107 C106 C105 118.0(4) . . ?
C107 C106 C112 122.1(4) . . ?
C105 C106 C112 119.8(4) . . ?
C108 C107 C106 121.8(4) . . ?
C108 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
C107 C108 C109 118.7(4) . . ?
C107 C108 C111 120.5(4) . . ?
C109 C108 C111 120.8(4) . . ?
C110 C109 C108 122.8(4) . . ?
C110 C109 H109 118.6 . . ?
C108 C109 H109 118.6 . . ?
C109 C110 C105 116.9(4) . . ?
C109 C110 C125 122.4(4) . . ?
C105 C110 C125 120.7(4) . . ?
C108 C111 H11A 109.5 . . ?
C108 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C108 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C106 C112 C113 111.5(4) . . ?
C106 C112 C119 113.3(4) . . ?
C113 C112 C119 112.7(4) . . ?
C106 C112 H112 106.3 . . ?
C113 C112 H112 106.3 . . ?
C119 C112 H112 106.3 . . ?
C118 C113 C114 118.2(6) . . ?
C118 C113 C112 123.1(5) . . ?
C114 C113 C112 118.6(5) . . ?
C115 C114 C113 121.0(7) . . ?
C115 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C116 C115 C114 121.4(7) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C115 C116 C117 118.1(6) . . ?
C115 C116 H116 120.9 . . ?
C117 C116 H116 120.9 . . ?
C116 C117 C118 120.6(7) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 H117 119.7 . . ?
C113 C118 C117 120.4(7) . . ?
C113 C118 H118 119.8 . . ?
C117 C118 H118 119.8 . . ?
C120 C119 C124 119.2(5) . . ?
C120 C119 C112 124.1(5) . . ?
C124 C119 C112 116.7(5) . . ?
C119 C120 C121 121.0(5) . . ?
C119 C120 H120 119.5 . . ?
C121 C120 H120 119.5 . . ?
C122 C121 C120 120.5(6) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C121 C122 C123 120.3(6) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C122 C123 C124 120.2(6) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C119 C124 C123 118.8(6) . . ?
C119 C124 H124 120.6 . . ?
C123 C124 H124 120.6 . . ?
C126 C125 C1X 123.6(9) . . ?
C126 C125 C110 112.5(4) . . ?
C1X C125 C110 107.9(9) . . ?
C126 C125 C1Y 107.0(8) . . ?
C110 C125 C1Y 114.3(8) . . ?
C126 C125 H125 103.5 . . ?
C1X C125 H125 103.5 . . ?
C110 C125 H125 103.5 . . ?
C131 C126 C127 116.5(7) . . ?
C131 C126 C125 122.2(6) . . ?
C127 C126 C125 121.4(6) . . ?
C128 C127 C126 121.7(7) . . ?
C128 C127 H127 119.1 . . ?
C126 C127 H127 119.1 . . ?
C129 C128 C127 121.5(8) . . ?
C129 C128 H128 119.3 . . ?
C127 C128 H128 119.3 . . ?
C128 C129 C130 119.2(9) . . ?
C128 C129 H129 120.4 . . ?
C130 C129 H129 120.4 . . ?
C131 C130 C129 119.6(10) . . ?
C131 C130 H130 120.2 . . ?
C129 C130 H130 120.2 . . ?
C126 C131 C130 121.5(8) . . ?
C126 C131 H131 119.3 . . ?
C130 C131 H131 119.3 . . ?
N3 C132 N4 104.2(4) . . ?
N3 C132 Cu2 134.2(4) . . ?
N4 C132 Cu2 120.7(4) . . ?
N3 C132 Cu2X 121.8(4) . . ?
N4 C132 Cu2X 131.8(4) . . ?
C6X C1X C2X 115.2(15) . . ?
C6X C1X C125 125.3(13) . . ?
C2X C1X C125 119.5(14) . . ?
C1X C2X C3X 127.0(18) . . ?
C1X C2X H2X 116.5 . . ?
C3X C2X H2X 116.5 . . ?
C4X C3X C2X 113.0(17) . . ?
C4X C3X H3X 123.5 . . ?
C2X C3X H3X 123.5 . . ?
C3X C4X C5X 124.6(17) . . ?
C3X C4X H4X 117.7 . . ?
C5X C4X H4X 117.7 . . ?
C4X C5X C6X 115.9(18) . . ?
C4X C5X H5X 122.0 . . ?
C6X C5X H5X 122.0 . . ?
C1X C6X C5X 124.3(17) . . ?
C1X C6X H6X 117.8 . . ?
C5X C6X H6X 117.8 . . ?
C6Y C1Y C2Y 119.8(14) . . ?
C6Y C1Y C125 114.5(12) . . ?
C2Y C1Y C125 125.6(12) . . ?
C1Y C2Y C3Y 120.1(15) . . ?
C1Y C2Y H2Y 119.9 . . ?
C3Y C2Y H2Y 119.9 . . ?
C4Y C3Y C2Y 115.4(14) . . ?
C4Y C3Y H3Y 122.3 . . ?
C2Y C3Y H3Y 122.3 . . ?
C5Y C4Y C3Y 127.9(14) . . ?
C5Y C4Y H4Y 116.1 . . ?
C3Y C4Y H4Y 116.1 . . ?
C4Y C5Y C6Y 110.5(16) . . ?
C4Y C5Y H5Y 124.8 . . ?
C6Y C5Y H5Y 124.8 . . ?
C1Y C6Y C5Y 126.3(17) . . ?
C1Y C6Y H6Y 116.8 . . ?
C5Y C6Y H6Y 116.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.7(5) . . . . ?
C4 N1 C1 N2 -177.6(4) . . . . ?
C2 N1 C1 Cu1 -173.1(3) . . . . ?
C4 N1 C1 Cu1 10.0(6) . . . . ?
C2 N1 C1 Cu1X 171.8(6) . . . . ?
C4 N1 C1 Cu1X -5.1(9) . . . . ?
C3 N2 C1 N1 0.3(5) . . . . ?
C37 N2 C1 N1 -178.6(4) . . . . ?
C3 N2 C1 Cu1 171.7(4) . . . . ?
C37 N2 C1 Cu1 -7.2(7) . . . . ?
C3 N2 C1 Cu1X -175.0(4) . . . . ?
C37 N2 C1 Cu1X 6.1(6) . . . . ?
S1 Cu1 C1 N1 42.1(8) . . . . ?
S1 Cu1 C1 N2 -127.9(5) . . . . ?
S1X Cu1X C1 N1 180(3) . . . . ?
S1X Cu1X C1 N2 -8(3) . . . . ?
C1 N1 C2 C3 0.8(5) . . . . ?
C4 N1 C2 C3 177.3(4) . . . . ?
N1 C2 C3 N2 -0.5(5) . . . . ?
C1 N2 C3 C2 0.1(5) . . . . ?
C37 N2 C3 C2 178.9(4) . . . . ?
C1 N1 C4 C5 88.8(5) . . . . ?
C2 N1 C4 C5 -87.5(6) . . . . ?
C1 N1 C4 C9 -85.2(5) . . . . ?
C2 N1 C4 C9 98.5(6) . . . . ?
C9 C4 C5 C6 1.7(7) . . . . ?
N1 C4 C5 C6 -172.2(4) . . . . ?
C9 C4 C5 C11 -179.1(4) . . . . ?
N1 C4 C5 C11 7.0(7) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C11 C5 C6 C7 179.8(4) . . . . ?
C5 C6 C7 C8 -0.2(7) . . . . ?
C5 C6 C7 C10 178.3(5) . . . . ?
C6 C7 C8 C9 0.7(8) . . . . ?
C10 C7 C8 C9 -177.8(5) . . . . ?
C7 C8 C9 C4 -0.1(8) . . . . ?
C7 C8 C9 C24 -178.4(5) . . . . ?
C5 C4 C9 C8 -1.2(7) . . . . ?
N1 C4 C9 C8 172.7(4) . . . . ?
C5 C4 C9 C24 177.2(4) . . . . ?
N1 C4 C9 C24 -9.0(7) . . . . ?
C6 C5 C11 C18 -84.4(6) . . . . ?
C4 C5 C11 C18 96.4(5) . . . . ?
C6 C5 C11 C12 45.4(6) . . . . ?
C4 C5 C11 C12 -133.8(5) . . . . ?
C18 C11 C12 C13 2.6(7) . . . . ?
C5 C11 C12 C13 -125.5(5) . . . . ?
C18 C11 C12 C17 -175.7(5) . . . . ?
C5 C11 C12 C17 56.1(7) . . . . ?
C17 C12 C13 C14 2.3(8) . . . . ?
C11 C12 C13 C14 -176.1(5) . . . . ?
C12 C13 C14 C15 -0.1(9) . . . . ?
C13 C14 C15 C16 -1.8(10) . . . . ?
C14 C15 C16 C17 1.5(12) . . . . ?
C15 C16 C17 C12 0.8(13) . . . . ?
C13 C12 C17 C16 -2.7(11) . . . . ?
C11 C12 C17 C16 175.8(7) . . . . ?
C12 C11 C18 C19 100.5(6) . . . . ?
C5 C11 C18 C19 -131.4(5) . . . . ?
C12 C11 C18 C23 -75.4(6) . . . . ?
C5 C11 C18 C23 52.6(6) . . . . ?
C23 C18 C19 C20 -0.1(8) . . . . ?
C11 C18 C19 C20 -176.3(5) . . . . ?
C18 C19 C20 C21 2.0(9) . . . . ?
C19 C20 C21 C22 -2.4(9) . . . . ?
C20 C21 C22 C23 1.0(9) . . . . ?
C19 C18 C23 C22 -1.3(8) . . . . ?
C11 C18 C23 C22 174.8(5) . . . . ?
C21 C22 C23 C18 1.0(9) . . . . ?
C8 C9 C24 C31 106.7(6) . . . . ?
C4 C9 C24 C31 -71.6(6) . . . . ?
C8 C9 C24 C25 -24.1(7) . . . . ?
C4 C9 C24 C25 157.7(5) . . . . ?
C31 C24 C25 C26 169.0(5) . . . . ?
C9 C24 C25 C26 -62.7(7) . . . . ?
C31 C24 C25 C30 -9.1(7) . . . . ?
C9 C24 C25 C30 119.2(6) . . . . ?
C30 C25 C26 C27 1.4(9) . . . . ?
C24 C25 C26 C27 -176.8(5) . . . . ?
C25 C26 C27 C28 -0.6(10) . . . . ?
C26 C27 C28 C29 0.9(10) . . . . ?
C27 C28 C29 C30 -1.9(10) . . . . ?
C26 C25 C30 C29 -2.3(8) . . . . ?
C24 C25 C30 C29 175.8(5) . . . . ?
C28 C29 C30 C25 2.6(9) . . . . ?
C25 C24 C31 C32 88.0(6) . . . . ?
C9 C24 C31 C32 -42.2(7) . . . . ?
C25 C24 C31 C36 -92.4(6) . . . . ?
C9 C24 C31 C36 137.4(5) . . . . ?
C36 C31 C32 C33 -1.6(9) . . . . ?
C24 C31 C32 C33 177.9(6) . . . . ?
C31 C32 C33 C34 2.0(11) . . . . ?
C32 C33 C34 C35 -2.3(12) . . . . ?
C33 C34 C35 C36 2.5(11) . . . . ?
C34 C35 C36 C31 -2.2(10) . . . . ?
C32 C31 C36 C35 1.7(9) . . . . ?
C24 C31 C36 C35 -177.8(6) . . . . ?
C1 N2 C37 C38 90.0(5) . . . . ?
C3 N2 C37 C38 -88.7(6) . . . . ?
C1 N2 C37 C42 -87.4(5) . . . . ?
C3 N2 C37 C42 94.0(6) . . . . ?
C42 C37 C38 C39 -1.5(7) . . . . ?
N2 C37 C38 C39 -178.8(4) . . . . ?
C42 C37 C38 C57 178.0(4) . . . . ?
N2 C37 C38 C57 0.7(6) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C57 C38 C39 C40 -178.2(4) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C38 C39 C40 C43 177.4(5) . . . . ?
C39 C40 C41 C42 0.1(7) . . . . ?
C43 C40 C41 C42 -178.0(5) . . . . ?
C40 C41 C42 C37 -0.2(7) . . . . ?
C40 C41 C42 C44 -179.5(5) . . . . ?
C38 C37 C42 C41 0.9(7) . . . . ?
N2 C37 C42 C41 178.2(4) . . . . ?
C38 C37 C42 C44 -179.7(4) . . . . ?
N2 C37 C42 C44 -2.4(7) . . . . ?
C41 C42 C44 C51 95.0(6) . . . . ?
C37 C42 C44 C51 -84.3(6) . . . . ?
C41 C42 C44 C45 -35.2(7) . . . . ?
C37 C42 C44 C45 145.5(5) . . . . ?
C51 C44 C45 C46 150.3(6) . . . . ?
C42 C44 C45 C46 -81.1(7) . . . . ?
C51 C44 C45 C50 -33.4(8) . . . . ?
C42 C44 C45 C50 95.2(6) . . . . ?
C50 C45 C46 C47 -0.3(10) . . . . ?
C44 C45 C46 C47 176.2(7) . . . . ?
C45 C46 C47 C48 -1.1(14) . . . . ?
C46 C47 C48 C49 2.0(14) . . . . ?
C47 C48 C49 C50 -1.6(12) . . . . ?
C46 C45 C50 C49 0.7(9) . . . . ?
C44 C45 C50 C49 -175.6(6) . . . . ?
C48 C49 C50 C45 0.2(10) . . . . ?
C42 C44 C51 C52 -8.1(8) . . . . ?
C45 C44 C51 C52 120.4(6) . . . . ?
C42 C44 C51 C56 169.8(6) . . . . ?
C45 C44 C51 C56 -61.7(8) . . . . ?
C56 C51 C52 C53 0.4(10) . . . . ?
C44 C51 C52 C53 178.2(6) . . . . ?
C51 C52 C53 C54 -0.9(10) . . . . ?
C52 C53 C54 C55 0.1(13) . . . . ?
C53 C54 C55 C56 1.4(17) . . . . ?
C54 C55 C56 C51 -2.0(17) . . . . ?
C52 C51 C56 C55 1.1(13) . . . . ?
C44 C51 C56 C55 -176.9(9) . . . . ?
C39 C38 C57 C58 41.9(6) . . . . ?
C37 C38 C57 C58 -137.6(4) . . . . ?
C39 C38 C57 C64 -89.1(5) . . . . ?
C37 C38 C57 C64 91.4(5) . . . . ?
C38 C57 C58 C59 -98.3(5) . . . . ?
C64 C57 C58 C59 31.0(7) . . . . ?
C38 C57 C58 C63 77.9(5) . . . . ?
C64 C57 C58 C63 -152.8(4) . . . . ?
C63 C58 C59 C60 -2.2(7) . . . . ?
C57 C58 C59 C60 174.0(4) . . . . ?
C58 C59 C60 C61 0.9(8) . . . . ?
C59 C60 C61 C62 0.7(8) . . . . ?
C60 C61 C62 C63 -1.1(9) . . . . ?
C61 C62 C63 C58 -0.2(8) . . . . ?
C59 C58 C63 C62 1.8(8) . . . . ?
C57 C58 C63 C62 -174.5(5) . . . . ?
C58 C57 C64 C65 -134.6(5) . . . . ?
C38 C57 C64 C65 -6.7(7) . . . . ?
C58 C57 C64 C69 46.3(6) . . . . ?
C38 C57 C64 C69 174.2(5) . . . . ?
C69 C64 C65 C66 1.9(8) . . . . ?
C57 C64 C65 C66 -177.3(5) . . . . ?
C64 C65 C66 C67 -3.2(9) . . . . ?
C65 C66 C67 C68 2.1(10) . . . . ?
C66 C67 C68 C69 0.2(10) . . . . ?
C65 C64 C69 C68 0.4(8) . . . . ?
C57 C64 C69 C68 179.6(5) . . . . ?
C67 C68 C69 C64 -1.4(10) . . . . ?
C132 N4 C70 C71 84.2(5) . . . . ?
C104 N4 C70 C71 -101.1(6) . . . . ?
C132 N4 C70 C75 -91.3(5) . . . . ?
C104 N4 C70 C75 83.4(6) . . . . ?
C75 C70 C71 C72 1.8(7) . . . . ?
N4 C70 C71 C72 -173.6(4) . . . . ?
C75 C70 C71 C90 -175.8(4) . . . . ?
N4 C70 C71 C90 8.8(6) . . . . ?
C70 C71 C72 C73 1.9(7) . . . . ?
C90 C71 C72 C73 179.4(4) . . . . ?
C71 C72 C73 C74 -3.7(7) . . . . ?
C71 C72 C73 C76 177.1(5) . . . . ?
C72 C73 C74 C75 1.9(7) . . . . ?
C76 C73 C74 C75 -178.9(5) . . . . ?
C73 C74 C75 C70 1.5(7) . . . . ?
C73 C74 C75 C77 -176.6(5) . . . . ?
C71 C70 C75 C74 -3.4(7) . . . . ?
N4 C70 C75 C74 172.0(4) . . . . ?
C71 C70 C75 C77 174.7(4) . . . . ?
N4 C70 C75 C77 -9.9(6) . . . . ?
C74 C75 C77 C84 -36.9(6) . . . . ?
C70 C75 C77 C84 145.1(5) . . . . ?
C74 C75 C77 C78 91.0(5) . . . . ?
C70 C75 C77 C78 -87.0(5) . . . . ?
C84 C77 C78 C79 129.6(5) . . . . ?
C75 C77 C78 C79 3.4(7) . . . . ?
C84 C77 C78 C83 -53.5(6) . . . . ?
C75 C77 C78 C83 -179.8(4) . . . . ?
C83 C78 C79 C80 0.1(8) . . . . ?
C77 C78 C79 C80 177.0(5) . . . . ?
C78 C79 C80 C81 0.3(9) . . . . ?
C79 C80 C81 C82 0.2(10) . . . . ?
C80 C81 C82 C83 -1.2(10) . . . . ?
C79 C78 C83 C82 -1.0(8) . . . . ?
C77 C78 C83 C82 -178.1(5) . . . . ?
C81 C82 C83 C78 1.6(9) . . . . ?
C75 C77 C84 C85 -79.5(6) . . . . ?
C78 C77 C84 C85 154.3(5) . . . . ?
C75 C77 C84 C89 97.5(7) . . . . ?
C78 C77 C84 C89 -28.7(8) . . . . ?
C89 C84 C85 C86 -1.2(10) . . . . ?
C77 C84 C85 C86 175.9(6) . . . . ?
C84 C85 C86 C87 -1.3(11) . . . . ?
C85 C86 C87 C88 3.3(12) . . . . ?
C86 C87 C88 C89 -2.8(13) . . . . ?
C87 C88 C89 C84 0.3(12) . . . . ?
C85 C84 C89 C88 1.7(11) . . . . ?
C77 C84 C89 C88 -175.2(7) . . . . ?
C72 C71 C90 C97 22.5(6) . . . . ?
C70 C71 C90 C97 -159.9(4) . . . . ?
C72 C71 C90 C91 -106.8(5) . . . . ?
C70 C71 C90 C91 70.7(5) . . . . ?
C97 C90 C91 C92 77.5(6) . . . . ?
C71 C90 C91 C92 -153.5(5) . . . . ?
C97 C90 C91 C96 -102.8(6) . . . . ?
C71 C90 C91 C96 26.2(6) . . . . ?
C96 C91 C92 C93 -2.6(9) . . . . ?
C90 C91 C92 C93 177.1(6) . . . . ?
C91 C92 C93 C94 1.7(11) . . . . ?
C92 C93 C94 C95 -1.1(11) . . . . ?
C93 C94 C95 C96 1.5(10) . . . . ?
C94 C95 C96 C91 -2.4(9) . . . . ?
C92 C91 C96 C95 2.9(9) . . . . ?
C90 C91 C96 C95 -176.7(5) . . . . ?
C71 C90 C97 C98 -104.6(5) . . . . ?
C91 C90 C97 C98 22.5(7) . . . . ?
C71 C90 C97 C102 75.5(6) . . . . ?
C91 C90 C97 C102 -157.4(5) . . . . ?
C102 C97 C98 C99 -0.9(8) . . . . ?
C90 C97 C98 C99 179.2(5) . . . . ?
C97 C98 C99 C100 0.2(9) . . . . ?
C98 C99 C100 C101 1.1(10) . . . . ?
C99 C100 C101 C102 -1.6(10) . . . . ?
C98 C97 C102 C101 0.4(8) . . . . ?
C90 C97 C102 C101 -179.7(5) . . . . ?
C100 C101 C102 C97 0.8(9) . . . . ?
C132 N3 C103 C104 -0.6(6) . . . . ?
C105 N3 C103 C104 176.4(4) . . . . ?
N3 C103 C104 N4 0.5(5) . . . . ?
C132 N4 C104 C103 -0.2(6) . . . . ?
C70 N4 C104 C103 -175.2(5) . . . . ?
C132 N3 C105 C106 78.0(6) . . . . ?
C103 N3 C105 C106 -98.7(6) . . . . ?
C132 N3 C105 C110 -98.2(5) . . . . ?
C103 N3 C105 C110 85.1(6) . . . . ?
C110 C105 C106 C107 1.2(7) . . . . ?
N3 C105 C106 C107 -174.8(4) . . . . ?
C110 C105 C106 C112 -175.4(4) . . . . ?
N3 C105 C106 C112 8.5(7) . . . . ?
C105 C106 C107 C108 0.1(7) . . . . ?
C112 C106 C107 C108 176.7(5) . . . . ?
C106 C107 C108 C109 -1.5(7) . . . . ?
C106 C107 C108 C111 177.5(5) . . . . ?
C107 C108 C109 C110 1.6(8) . . . . ?
C111 C108 C109 C110 -177.4(5) . . . . ?
C108 C109 C110 C105 -0.3(8) . . . . ?
C108 C109 C110 C125 -177.1(5) . . . . ?
C106 C105 C110 C109 -1.2(7) . . . . ?
N3 C105 C110 C109 174.8(4) . . . . ?
C106 C105 C110 C125 175.8(5) . . . . ?
N3 C105 C110 C125 -8.2(7) . . . . ?
C107 C106 C112 C113 -98.3(5) . . . . ?
C105 C106 C112 C113 78.3(6) . . . . ?
C107 C106 C112 C119 30.1(7) . . . . ?
C105 C106 C112 C119 -153.4(4) . . . . ?
C106 C112 C113 C118 25.3(9) . . . . ?
C119 C112 C113 C118 -103.4(8) . . . . ?
C106 C112 C113 C114 -151.9(5) . . . . ?
C119 C112 C113 C114 79.4(6) . . . . ?
C118 C113 C114 C115 2.0(10) . . . . ?
C112 C113 C114 C115 179.3(6) . . . . ?
C113 C114 C115 C116 0.0(11) . . . . ?
C114 C115 C116 C117 -3.9(12) . . . . ?
C115 C116 C117 C118 5.9(16) . . . . ?
C114 C113 C118 C117 0.0(13) . . . . ?
C112 C113 C118 C117 -177.2(8) . . . . ?
C116 C117 C118 C113 -4.0(17) . . . . ?
C106 C112 C119 C120 -106.1(6) . . . . ?
C113 C112 C119 C120 21.6(7) . . . . ?
C106 C112 C119 C124 74.5(6) . . . . ?
C113 C112 C119 C124 -157.8(5) . . . . ?
C124 C119 C120 C121 0.6(8) . . . . ?
C112 C119 C120 C121 -178.8(5) . . . . ?
C119 C120 C121 C122 -1.1(9) . . . . ?
C120 C121 C122 C123 1.0(12) . . . . ?
C121 C122 C123 C124 -0.5(13) . . . . ?
C120 C119 C124 C123 -0.1(9) . . . . ?
C112 C119 C124 C123 179.3(6) . . . . ?
C122 C123 C124 C119 0.0(12) . . . . ?
C109 C110 C125 C126 93.5(6) . . . . ?
C105 C110 C125 C126 -83.3(6) . . . . ?
C109 C110 C125 C1X -46.3(11) . . . . ?
C105 C110 C125 C1X 136.9(9) . . . . ?
C109 C110 C125 C1Y -28.9(10) . . . . ?
C105 C110 C125 C1Y 154.4(9) . . . . ?
C1X C125 C126 C131 93.2(13) . . . . ?
C110 C125 C126 C131 -39.3(9) . . . . ?
C1Y C125 C126 C131 87.1(11) . . . . ?
C1X C125 C126 C127 -85.6(12) . . . . ?
C110 C125 C126 C127 142.0(6) . . . . ?
C1Y C125 C126 C127 -91.7(9) . . . . ?
C131 C126 C127 C128 -0.5(12) . . . . ?
C125 C126 C127 C128 178.4(6) . . . . ?
C126 C127 C128 C129 -1.6(13) . . . . ?
C127 C128 C129 C130 2.8(15) . . . . ?
C128 C129 C130 C131 -1.9(18) . . . . ?
C127 C126 C131 C130 1.2(16) . . . . ?
C125 C126 C131 C130 -177.6(10) . . . . ?
C129 C130 C131 C126 0(2) . . . . ?
C103 N3 C132 N4 0.4(5) . . . . ?
C105 N3 C132 N4 -176.8(4) . . . . ?
C103 N3 C132 Cu2 168.7(4) . . . . ?
C105 N3 C132 Cu2 -8.5(7) . . . . ?
C103 N3 C132 Cu2X -164.7(4) . . . . ?
C105 N3 C132 Cu2X 18.1(7) . . . . ?
C104 N4 C132 N3 -0.1(5) . . . . ?
C70 N4 C132 N3 175.4(4) . . . . ?
C104 N4 C132 Cu2 -170.4(3) . . . . ?
C70 N4 C132 Cu2 5.2(6) . . . . ?
C104 N4 C132 Cu2X 162.8(5) . . . . ?
C70 N4 C132 Cu2X -21.6(7) . . . . ?
S1 Cu2 C132 N3 -117.9(5) . . . . ?
S1 Cu2 C132 N4 48.9(7) . . . . ?
C126 C125 C1X C6X 164.3(15) . . . . ?
C110 C125 C1X C6X -61(2) . . . . ?
C126 C125 C1X C2X -18.1(19) . . . . ?
C110 C125 C1X C2X 116.2(14) . . . . ?
C6X C1X C2X C3X 0(2) . . . . ?
C125 C1X C2X C3X -178.0(19) . . . . ?
C1X C2X C3X C4X 0(2) . . . . ?
C2X C3X C4X C5X 0(3) . . . . ?
C3X C4X C5X C6X -1(3) . . . . ?
C2X C1X C6X C5X -1(3) . . . . ?
C125 C1X C6X C5X 177(2) . . . . ?
C4X C5X C6X C1X 1(3) . . . . ?
C126 C125 C1Y C6Y 161.6(12) . . . . ?
C110 C125 C1Y C6Y -73.1(15) . . . . ?
C126 C125 C1Y C2Y -19.1(15) . . . . ?
C110 C125 C1Y C2Y 106.2(13) . . . . ?
C6Y C1Y C2Y C3Y -1.1(17) . . . . ?
C125 C1Y C2Y C3Y 179.7(14) . . . . ?
C1Y C2Y C3Y C4Y 1.1(16) . . . . ?
C2Y C3Y C4Y C5Y 0(2) . . . . ?
C3Y C4Y C5Y C6Y 0(2) . . . . ?
C2Y C1Y C6Y C5Y 0(3) . . . . ?
C125 C1Y C6Y C5Y 179.7(17) . . . . ?
C4Y C5Y C6Y C1Y 0(3) . . . . ?

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.081


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Hygroscopic'
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1421011'
_audit_update_record             
;
2015-08-27 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H57 Cu N2 S, C H2 Cl2'
_chemical_formula_sum            'C70 H59 Cl2 Cu N2 S'
_chemical_formula_weight         1094.69

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.650(3)
_cell_length_b                   18.177(5)
_cell_length_c                   23.842(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.587(3)
_cell_angle_gamma                90
_cell_volume                     5480(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3570
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.580
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2013/10 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51706
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.409
_diffrn_reflns_theta_max         25.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9942
_reflns_number_gt                6026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v.2014.7-1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565


Mercury: visualization and analysis of crystal structures
C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, 
R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006 
;
_computing_publication_material  'APEX2 v.2014.7-1 (Bruker AXS Inc., 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+16.1189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       noref
_refine_ls_number_reflns         9942
_refine_ls_number_parameters     690
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2134
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.98465(14) 0.83895(9) 0.24572(8) 0.0387(5) Uani 1 1 d D . . . .
H1 H 0.922(2) 0.8922(10) 0.239(3) 0.058 Uiso 1 1 d D U . . .
Cl1 Cl 0.73197(17) 0.20991(12) 0.28734(9) 0.0602(6) Uani 1 1 d . . . . .
Cu1 Cu 0.88483(5) 0.74826(4) 0.24951(3) 0.0235(2) Uani 1 1 d D . . . .
N2 N 0.6942(4) 0.6616(2) 0.24419(18) 0.0186(10) Uani 1 1 d . . . . .
N1 N 0.8304(3) 0.5952(2) 0.24708(18) 0.0160(10) Uani 1 1 d . . . . .
C1 C 0.7999(4) 0.6658(3) 0.2475(2) 0.0182(12) Uani 1 1 d . . . . .
C2 C 0.6611(5) 0.5899(3) 0.2419(2) 0.0219(13) Uani 1 1 d . . . . .
H2 H 0.5899 0.5732 0.2390 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7466(4) 0.5484(3) 0.2444(2) 0.0220(13) Uani 1 1 d . . . . .
H3 H 0.7492 0.4962 0.2443 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9389(4) 0.5727(3) 0.2521(2) 0.0207(13) Uani 1 1 d . . . . .
C5 C 0.9822(4) 0.5633(3) 0.3048(2) 0.0192(12) Uani 1 1 d . . . . .
C6 C 1.0859(4) 0.5404(3) 0.3086(2) 0.0220(13) Uani 1 1 d . . . . .
H6 H 1.1187 0.5348 0.3447 0.026 Uiso 1 1 calc R U . . .
C7 C 1.1436(5) 0.5256(3) 0.2620(2) 0.0249(14) Uani 1 1 d . . . . .
C8 C 1.0966(5) 0.5387(3) 0.2102(2) 0.0281(14) Uani 1 1 d . . . . .
H8 H 1.1367 0.5313 0.1776 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9943(4) 0.5621(3) 0.2041(2) 0.0200(13) Uani 1 1 d . . . . .
C10 C 1.2541(5) 0.4989(4) 0.2672(3) 0.0366(17) Uani 1 1 d . . . . .
H10A H 1.2901 0.5235 0.2989 0.055 Uiso 1 1 calc R U . . .
H10B H 1.2911 0.5100 0.2326 0.055 Uiso 1 1 calc R U . . .
H10C H 1.2542 0.4456 0.2735 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9420(5) 0.5762(3) 0.1470(2) 0.0246(14) Uani 1 1 d . . . . .
H11 H 0.8972 0.6210 0.1516 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0216(5) 0.5958(3) 0.1040(2) 0.0286(15) Uani 1 1 d . . . . .
C13 C 1.0499(5) 0.5487(3) 0.0623(2) 0.0297(15) Uani 1 1 d . . . . .
H13 H 1.0171 0.5018 0.0590 0.036 Uiso 1 1 calc R U . . .
C14 C 1.1260(5) 0.5691(4) 0.0249(2) 0.0306(15) Uani 1 1 d . . . . .
H14 H 1.1439 0.5367 -0.0046 0.037 Uiso 1 1 calc R U . . .
C15 C 1.1752(6) 0.6348(4) 0.0300(3) 0.0442(18) Uani 1 1 d . . . . .
H15 H 1.2264 0.6488 0.0036 0.053 Uiso 1 1 calc R U . . .
C16 C 1.1516(7) 0.6806(4) 0.0727(3) 0.054(2) Uani 1 1 d . . . . .
H16 H 1.1890 0.7256 0.0774 0.065 Uiso 1 1 calc R U . . .
C17 C 1.0743(6) 0.6622(3) 0.1086(3) 0.0447(19) Uani 1 1 d . . . . .
H17 H 1.0562 0.6956 0.1374 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8671(5) 0.5149(4) 0.1317(2) 0.0298(15) Uani 1 1 d . . . . .
C19 C 0.7720(5) 0.5309(4) 0.1056(3) 0.0383(17) Uani 1 1 d . . . . .
H19 H 0.7557 0.5805 0.0965 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7008(5) 0.4776(5) 0.0926(3) 0.046(2) Uani 1 1 d . . . . .
H20 H 0.6345 0.4900 0.0754 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7245(6) 0.4061(5) 0.1042(3) 0.0445(19) Uani 1 1 d . . . . .
H21 H 0.6749 0.3684 0.0952 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8207(5) 0.3888(4) 0.1290(3) 0.0389(17) Uani 1 1 d . . . . .
H22 H 0.8385 0.3390 0.1368 0.047 Uiso 1 1 calc R U . . .
C23 C 0.8904(5) 0.4437(4) 0.1424(2) 0.0341(16) Uani 1 1 d . . . . .
H23 H 0.9568 0.4316 0.1595 0.041 Uiso 1 1 calc R U . . .
C24 C 0.9176(4) 0.5775(3) 0.3557(2) 0.0194(12) Uani 1 1 d . . . . .
H24 H 0.8673 0.6179 0.3451 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7591(5) 0.5234(4) 0.3996(2) 0.0280(14) Uani 1 1 d . . . . .
H26 H 0.7405 0.5717 0.4111 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8501(4) 0.5125(3) 0.3706(2) 0.0215(13) Uani 1 1 d . . . . .
C27 C 0.6949(5) 0.4653(4) 0.4121(2) 0.0312(15) Uani 1 1 d . . . . .
H27 H 0.6330 0.4733 0.4330 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8745(5) 0.4419(3) 0.3544(2) 0.0259(14) Uani 1 1 d . . . . .
H30 H 0.9371 0.4334 0.3343 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7194(5) 0.3959(4) 0.3949(3) 0.0349(16) Uani 1 1 d . . . . .
H28 H 0.6734 0.3561 0.4025 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8100(5) 0.3838(3) 0.3667(3) 0.0319(15) Uani 1 1 d . . . . .
H29 H 0.8284 0.3353 0.3556 0.038 Uiso 1 1 calc R U . . .
C31 C 0.9842(4) 0.6065(3) 0.4042(2) 0.0197(13) Uani 1 1 d . . . . .
C32 C 1.0043(5) 0.6812(3) 0.4060(3) 0.0315(15) Uani 1 1 d . . . . .
H32 H 0.9748 0.7126 0.3778 0.038 Uiso 1 1 calc R U . . .
C33 C 1.0670(6) 0.7100(4) 0.4485(3) 0.0416(18) Uani 1 1 d . . . . .
H33 H 1.0795 0.7615 0.4504 0.050 Uiso 1 1 calc R U . . .
C34 C 1.1111(5) 0.6644(4) 0.4878(3) 0.0401(17) Uani 1 1 d . . . . .
H34 H 1.1562 0.6842 0.5165 0.048 Uiso 1 1 calc R U . . .
C35 C 1.0919(5) 0.5915(4) 0.4867(2) 0.0297(15) Uani 1 1 d . . . . .
H35 H 1.1219 0.5603 0.5148 0.036 Uiso 1 1 calc R U . . .
C36 C 1.0283(4) 0.5625(3) 0.4444(2) 0.0237(13) Uani 1 1 d . . . . .
H36 H 1.0152 0.5111 0.4433 0.028 Uiso 1 1 calc R U . . .
C45 C 0.5443(4) 0.6843(3) 0.3866(2) 0.0248(14) Uani 1 1 d . . . . .
C46 C 0.5110(5) 0.6130(3) 0.3789(3) 0.0295(15) Uani 1 1 d . . . . .
H46 H 0.5448 0.5829 0.3522 0.035 Uiso 1 1 calc R U . . .
C47 C 0.4293(5) 0.5844(4) 0.4092(3) 0.0432(19) Uani 1 1 d . . . . .
H47 H 0.4075 0.5349 0.4037 0.052 Uiso 1 1 calc R U . . .
C48 C 0.3797(5) 0.6283(5) 0.4475(3) 0.046(2) Uani 1 1 d . . . . .
H48 H 0.3233 0.6093 0.4686 0.055 Uiso 1 1 calc R U . . .
C49 C 0.4120(5) 0.6993(4) 0.4550(3) 0.0411(18) Uani 1 1 d . . . . .
H49 H 0.3768 0.7299 0.4808 0.049 Uiso 1 1 calc R U . . .
C50 C 0.4946(5) 0.7269(4) 0.4257(2) 0.0291(15) Uani 1 1 d . . . . .
H50 H 0.5179 0.7759 0.4324 0.035 Uiso 1 1 calc R U . . .
C37 C 0.6270(4) 0.7237(3) 0.2464(2) 0.0187(12) Uani 1 1 d . . . . .
C38 C 0.5953(4) 0.7581(3) 0.1971(2) 0.0239(13) Uani 1 1 d . . . . .
C39 C 0.5273(5) 0.8159(3) 0.2005(2) 0.0282(14) Uani 1 1 d . . . . .
H39 H 0.5057 0.8408 0.1671 0.034 Uiso 1 1 calc R U . . .
C40 C 0.4890(5) 0.8396(3) 0.2511(3) 0.0310(15) Uani 1 1 d . . . . .
C41 C 0.5237(5) 0.8042(3) 0.2991(2) 0.0257(14) Uani 1 1 d . . . . .
H41 H 0.4985 0.8204 0.3342 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5925(4) 0.7473(3) 0.2982(2) 0.0222(12) Uani 1 1 d . . . . .
C44 C 0.6341(4) 0.7133(3) 0.3523(2) 0.0201(12) Uani 1 1 d . . . . .
H44 H 0.6763 0.6693 0.3413 0.024 Uiso 1 1 calc R U . . .
C43 C 0.4100(6) 0.8996(4) 0.2521(3) 0.0446(19) Uani 1 1 d . . . . .
H43A H 0.3391 0.8793 0.2450 0.067 Uiso 1 1 calc R U . . .
H43B H 0.4257 0.9359 0.2231 0.067 Uiso 1 1 calc R U . . .
H43C H 0.4129 0.9235 0.2890 0.067 Uiso 1 1 calc R U . . .
C51 C 0.7097(4) 0.7627(3) 0.3855(2) 0.0220(13) Uani 1 1 d . . . . .
C52 C 0.7428(5) 0.7425(3) 0.4383(2) 0.0263(14) Uani 1 1 d . . . . .
H52 H 0.7154 0.6988 0.4542 0.032 Uiso 1 1 calc R U . . .
C53 C 0.8140(5) 0.7834(4) 0.4687(3) 0.0350(16) Uani 1 1 d . . . . .
H53 H 0.8374 0.7673 0.5049 0.042 Uiso 1 1 calc R U . . .
C54 C 0.8517(6) 0.8475(4) 0.4474(3) 0.048(2) Uani 1 1 d . . . . .
H54 H 0.8993 0.8775 0.4688 0.058 Uiso 1 1 calc R U . . .
C55 C 0.8196(7) 0.8673(5) 0.3947(3) 0.063(3) Uani 1 1 d . . . . .
H55 H 0.8465 0.9113 0.3790 0.076 Uiso 1 1 calc R U . . .
C56 C 0.7497(6) 0.8256(4) 0.3636(3) 0.048(2) Uani 1 1 d . . . . .
H56 H 0.7291 0.8406 0.3267 0.058 Uiso 1 1 calc R U . . .
C57 C 0.6347(4) 0.7328(3) 0.1411(2) 0.0231(13) Uani 1 1 d . . . . .
H57 H 0.6999 0.7033 0.1495 0.028 Uiso 1 1 calc R U . . .
C59 C 0.5796(5) 0.6600(3) 0.0561(2) 0.0327(15) Uani 1 1 d . . . . .
H59 H 0.6395 0.6794 0.0379 0.039 Uiso 1 1 calc R U . . .
C61 C 0.4321(7) 0.5791(4) 0.0538(3) 0.053(2) Uani 1 1 d . . . . .
H61 H 0.3887 0.5444 0.0342 0.064 Uiso 1 1 calc R U . . .
C58 C 0.5590(5) 0.6817(3) 0.1100(2) 0.0280(14) Uani 1 1 d . . . . .
C60 C 0.5149(6) 0.6106(4) 0.0281(3) 0.0460(19) Uani 1 1 d . . . . .
H60 H 0.5285 0.5984 -0.0098 0.055 Uiso 1 1 calc R U . . .
C63 C 0.4743(6) 0.6493(4) 0.1359(3) 0.0445(18) Uani 1 1 d . . . . .
H63 H 0.4588 0.6624 0.1733 0.053 Uiso 1 1 calc R U . . .
C62 C 0.4112(6) 0.5974(4) 0.1076(3) 0.052(2) Uani 1 1 d . . . . .
H62 H 0.3539 0.5749 0.1259 0.062 Uiso 1 1 calc R U . . .
C64 C 0.6693(5) 0.7970(3) 0.1067(2) 0.0266(14) Uani 1 1 d . . . . .
C65 C 0.7722(5) 0.8224(3) 0.1142(3) 0.0328(16) Uani 1 1 d . . . . .
H65 H 0.8194 0.7986 0.1401 0.039 Uiso 1 1 calc R U . . .
C66 C 0.8052(6) 0.8816(4) 0.0844(3) 0.0469(19) Uani 1 1 d . . . . .
H66 H 0.8759 0.8985 0.0893 0.056 Uiso 1 1 calc R U . . .
C67 C 0.7383(6) 0.9169(4) 0.0477(3) 0.0406(18) Uani 1 1 d . . . . .
H67 H 0.7624 0.9585 0.0276 0.049 Uiso 1 1 calc R U . . .
C68 C 0.6380(6) 0.8931(4) 0.0397(2) 0.0360(17) Uani 1 1 d . . . . .
H68 H 0.5914 0.9176 0.0140 0.043 Uiso 1 1 calc R U . . .
C69 C 0.6037(5) 0.8326(3) 0.0694(2) 0.0309(15) Uani 1 1 d . . . . .
H69 H 0.5332 0.8156 0.0638 0.037 Uiso 1 1 calc R U . . .
Cl2 Cl 0.73584(16) 0.19930(12) 0.16762(8) 0.0600(6) Uani 1 1 d . . . . .
C70 C 0.8097(5) 0.2171(4) 0.2287(3) 0.0393(17) Uani 1 1 d . . . . .
H70A H 0.8690 0.1818 0.2319 0.047 Uiso 1 1 calc R U . . .
H70B H 0.8398 0.2673 0.2268 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 Cu1 2.0800(18) . ?
S1 H1 1.257(19) . ?
Cl1 C70 1.736(7) . ?
Cu1 C1 1.843(5) . ?
N2 C1 1.340(7) . ?
N2 C2 1.369(7) . ?
N2 C37 1.416(7) . ?
N1 C1 1.340(7) . ?
N1 C3 1.359(7) . ?
N1 C4 1.434(7) . ?
C2 C3 1.319(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.367(7) . ?
C4 C9 1.373(8) . ?
C5 C6 1.377(8) . ?
C5 C24 1.505(8) . ?
C6 C7 1.374(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(8) . ?
C7 C10 1.482(8) . ?
C8 C9 1.366(8) . ?
C8 H8 0.9500 . ?
C9 C11 1.518(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.501(8) . ?
C11 C18 1.501(9) . ?
C11 H11 1.0000 . ?
C12 C13 1.367(8) . ?
C12 C17 1.383(9) . ?
C13 C14 1.381(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.350(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.355(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.350(9) . ?
C18 C19 1.370(8) . ?
C19 C20 1.353(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.360(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C31 1.506(7) . ?
C24 C25 1.506(8) . ?
C24 H24 1.0000 . ?
C26 C27 1.371(8) . ?
C26 C25 1.373(8) . ?
C26 H26 0.9500 . ?
C25 C30 1.377(8) . ?
C27 C28 1.365(9) . ?
C27 H27 0.9500 . ?
C30 C29 1.371(8) . ?
C30 H30 0.9500 . ?
C28 C29 1.362(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C36 1.356(8) . ?
C31 C32 1.382(8) . ?
C32 C33 1.373(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.361(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.346(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C45 C46 1.373(8) . ?
C45 C50 1.377(8) . ?
C45 C44 1.514(8) . ?
C46 C47 1.378(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.364(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.367(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C37 C38 1.382(8) . ?
C37 C42 1.388(8) . ?
C38 C39 1.362(8) . ?
C38 C57 1.509(8) . ?
C39 C40 1.380(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.374(8) . ?
C40 C43 1.481(8) . ?
C41 C42 1.353(8) . ?
C41 H41 0.9500 . ?
C42 C44 1.513(7) . ?
C44 C51 1.518(7) . ?
C44 H44 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C56 1.362(8) . ?
C51 C52 1.364(8) . ?
C52 C53 1.363(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.362(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.359(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.367(10) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C64 1.497(8) . ?
C57 C58 1.513(8) . ?
C57 H57 1.0000 . ?
C59 C60 1.375(9) . ?
C59 C58 1.376(8) . ?
C59 H59 0.9500 . ?
C61 C60 1.355(11) . ?
C61 C62 1.357(10) . ?
C61 H61 0.9500 . ?
C58 C63 1.384(9) . ?
C60 H60 0.9500 . ?
C63 C62 1.397(10) . ?
C63 H63 0.9500 . ?
C62 H62 0.9500 . ?
C64 C69 1.363(8) . ?
C64 C65 1.387(9) . ?
C65 C66 1.361(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.362(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.349(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.385(9) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
Cl2 C70 1.738(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 S1 H1 103.8(13) . . ?
C1 Cu1 S1 175.62(18) . . ?
C1 N2 C2 111.2(5) . . ?
C1 N2 C37 123.4(5) . . ?
C2 N2 C37 125.3(5) . . ?
C1 N1 C3 112.1(5) . . ?
C1 N1 C4 123.2(4) . . ?
C3 N1 C4 124.6(4) . . ?
N2 C1 N1 103.3(5) . . ?
N2 C1 Cu1 128.9(4) . . ?
N1 C1 Cu1 127.7(4) . . ?
C3 C2 N2 107.0(5) . . ?
C3 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
C2 C3 N1 106.4(5) . . ?
C2 C3 H3 126.8 . . ?
N1 C3 H3 126.8 . . ?
C5 C4 C9 123.2(5) . . ?
C5 C4 N1 118.1(5) . . ?
C9 C4 N1 118.7(5) . . ?
C4 C5 C6 117.1(5) . . ?
C4 C5 C24 120.5(5) . . ?
C6 C5 C24 122.4(5) . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 117.8(5) . . ?
C6 C7 C10 121.1(5) . . ?
C8 C7 C10 121.0(5) . . ?
C9 C8 C7 122.3(5) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C4 117.3(5) . . ?
C8 C9 C11 122.4(5) . . ?
C4 C9 C11 120.3(5) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C18 116.2(5) . . ?
C12 C11 C9 111.6(5) . . ?
C18 C11 C9 110.5(5) . . ?
C12 C11 H11 105.9 . . ?
C18 C11 H11 105.9 . . ?
C9 C11 H11 105.9 . . ?
C13 C12 C17 118.0(6) . . ?
C13 C12 C11 122.9(6) . . ?
C17 C12 C11 118.9(5) . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.1(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C23 C18 C19 118.3(7) . . ?
C23 C18 C11 122.2(6) . . ?
C19 C18 C11 119.6(6) . . ?
C20 C19 C18 121.5(7) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 119.6(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 119.4(7) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C18 C23 C22 121.4(6) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C5 C24 C31 112.0(5) . . ?
C5 C24 C25 112.4(5) . . ?
C31 C24 C25 113.8(4) . . ?
C5 C24 H24 106.0 . . ?
C31 C24 H24 106.0 . . ?
C25 C24 H24 106.0 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C25 C30 118.3(6) . . ?
C26 C25 C24 119.6(5) . . ?
C30 C25 C24 122.1(5) . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C30 C25 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.6(6) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C36 C31 C32 119.0(5) . . ?
C36 C31 C24 123.0(5) . . ?
C32 C31 C24 117.9(5) . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 119.5(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 121.0(6) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.5(6) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.8(6) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C46 C45 C50 118.5(6) . . ?
C46 C45 C44 119.3(5) . . ?
C50 C45 C44 122.2(5) . . ?
C45 C46 C47 121.1(7) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 119.4(7) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C49 C48 C47 119.6(7) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.7(7) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 120.5(6) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C38 C37 C42 121.8(5) . . ?
C38 C37 N2 119.3(5) . . ?
C42 C37 N2 118.9(5) . . ?
C39 C38 C37 117.8(5) . . ?
C39 C38 C57 120.9(5) . . ?
C37 C38 C57 121.4(5) . . ?
C38 C39 C40 122.1(5) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 118.0(6) . . ?
C41 C40 C43 122.0(6) . . ?
C39 C40 C43 119.9(5) . . ?
C42 C41 C40 122.3(5) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C41 C42 C37 118.0(5) . . ?
C41 C42 C44 120.5(5) . . ?
C37 C42 C44 121.5(5) . . ?
C42 C44 C45 110.8(5) . . ?
C42 C44 C51 113.7(5) . . ?
C45 C44 C51 113.3(5) . . ?
C42 C44 H44 106.1 . . ?
C45 C44 H44 106.1 . . ?
C51 C44 H44 106.1 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C56 C51 C52 118.2(6) . . ?
C56 C51 C44 122.1(5) . . ?
C52 C51 C44 119.6(5) . . ?
C53 C52 C51 121.7(6) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 118.3(6) . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C54 C55 C56 121.8(7) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C55 119.9(6) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C64 C57 C38 110.8(5) . . ?
C64 C57 C58 113.7(5) . . ?
C38 C57 C58 113.6(5) . . ?
C64 C57 H57 106.0 . . ?
C38 C57 H57 106.0 . . ?
C58 C57 H57 106.0 . . ?
C60 C59 C58 121.0(7) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C60 C61 C62 119.7(7) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C59 C58 C63 117.6(6) . . ?
C59 C58 C57 120.0(6) . . ?
C63 C58 C57 122.0(6) . . ?
C61 C60 C59 120.9(7) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C58 C63 C62 120.7(7) . . ?
C58 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C61 C62 C63 119.9(8) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C69 C64 C65 118.5(6) . . ?
C69 C64 C57 122.9(6) . . ?
C65 C64 C57 118.5(5) . . ?
C66 C65 C64 119.8(6) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 121.0(7) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C68 C67 C66 120.3(7) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 119.3(6) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C64 C69 C68 121.1(6) . . ?
C64 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
Cl1 C70 Cl2 110.9(4) . . ?
Cl1 C70 H70A 109.4 . . ?
Cl2 C70 H70A 109.4 . . ?
Cl1 C70 H70B 109.4 . . ?
Cl2 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?

_refine_diff_density_max         1.350
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1421012'
_audit_update_record             
;
2015-08-31 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H37 Cu N2 S'
_chemical_formula_sum            'C27 H37 Cu N2 S'
_chemical_formula_weight         485.18

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   12.6538(10)
_cell_length_b                   10.6947(9)
_cell_length_c                   19.3375(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2616.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.74

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.258
_exptl_absorpt_coefficient_mu    0.930
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS v2014/4 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22356
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.494
_diffrn_reflns_theta_max         27.909
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3102
_reflns_number_gt                2835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v.2014.7-1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565


Mercury: visualization and analysis of crystal structures
C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, 
R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006 
;
_computing_publication_material  'APEX2 v.2014.7-1 (Bruker AXS Inc., 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+11.9649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       noref
_refine_ls_number_reflns         3102
_refine_ls_number_parameters     149
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.7500 0.27901(3) 0.01664(14) Uani 1 2 d DS T P . .
S1 S 0.2500 0.7500 0.16901(6) 0.0314(3) Uani 1 2 d DS T P . .
H1 H 0.332(4) 0.686(7) 0.1568(14) 0.047 Uiso 0.5 1 d D U P . .
N1 N 0.33011(18) 0.7194(2) 0.41972(12) 0.0132(5) Uani 1 1 d . . . . .
C1 C 0.2500 0.7500 0.3768(2) 0.0135(7) Uani 1 2 d S T P . .
C4 C 0.4462(2) 0.5471(3) 0.38728(16) 0.0194(6) Uani 1 1 d . . . . .
C3 C 0.4315(2) 0.6762(3) 0.39537(15) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.3009(2) 0.7297(3) 0.48844(15) 0.0186(6) Uani 1 1 d . . . . .
H2 H 0.3434 0.7120 0.5277 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3584(2) 0.4541(3) 0.40202(18) 0.0234(6) Uani 1 1 d . . . . .
H12 H 0.3041 0.4973 0.4309 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6047(2) 0.7193(3) 0.35351(19) 0.0279(7) Uani 1 1 d . . . . .
H7 H 0.6590 0.7766 0.3414 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5097(2) 0.7646(3) 0.38020(16) 0.0194(6) Uani 1 1 d . . . . .
C9 C 0.4942(2) 0.9042(3) 0.39046(18) 0.0229(6) Uani 1 1 d . . . . .
H9 H 0.4271 0.9166 0.4169 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5433(2) 0.5067(3) 0.36179(18) 0.0256(7) Uani 1 1 d . . . . .
H5 H 0.5562 0.4197 0.3563 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6212(2) 0.5922(3) 0.3444(2) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.6865 0.5635 0.3260 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5844(3) 0.9618(3) 0.43273(19) 0.0296(7) Uani 1 1 d . . . . .
H10A H 0.5913 0.9171 0.4767 0.044 Uiso 1 1 calc R U . . .
H10C H 0.5690 1.0501 0.4418 0.044 Uiso 1 1 calc R U . . .
H10B H 0.6507 0.9550 0.4067 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3054(3) 0.4139(3) 0.33444(19) 0.0303(8) Uani 1 1 d . . . . .
H14A H 0.2861 0.4882 0.3076 0.045 Uiso 1 1 calc R U . . .
H14C H 0.2417 0.3654 0.3449 0.045 Uiso 1 1 calc R U . . .
H14B H 0.3545 0.3623 0.3075 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4828(3) 0.9712(3) 0.3212(2) 0.0338(8) Uani 1 1 d . . . . .
H11B H 0.5479 0.9611 0.2944 0.051 Uiso 1 1 calc R U . . .
H11C H 0.4696 1.0603 0.3293 0.051 Uiso 1 1 calc R U . . .
H11A H 0.4234 0.9351 0.2955 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3977(3) 0.3402(4) 0.4425(2) 0.0407(10) Uani 1 1 d . . . . .
H13B H 0.4487 0.2937 0.4143 0.061 Uiso 1 1 calc R U . . .
H13C H 0.3377 0.2860 0.4538 0.061 Uiso 1 1 calc R U . . .
H13A H 0.4319 0.3681 0.4853 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.890(4) . ?
Cu1 S1 2.1270(12) . ?
S1 H1 1.26(2) . ?
N1 C1 1.351(3) . ?
N1 C2 1.384(4) . ?
N1 C3 1.442(3) . ?
C1 N1 1.351(3) 2_565 ?
C4 C5 1.392(4) . ?
C4 C3 1.402(4) . ?
C4 C12 1.518(4) . ?
C3 C8 1.399(4) . ?
C2 C2 1.359(6) 2_565 ?
C2 H2 0.9500 . ?
C12 C13 1.531(4) . ?
C12 C14 1.531(4) . ?
C12 H12 1.0000 . ?
C7 C6 1.387(5) . ?
C7 C8 1.395(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.520(4) . ?
C9 C11 1.525(5) . ?
C9 C10 1.533(5) . ?
C9 H9 1.0000 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 H13A 0.9800 . ?

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
C1 Cu1 S1 180.0 . . ?
Cu1 S1 H1 100.8(13) . . ?
C1 N1 C2 111.7(2) . . ?
C1 N1 C3 123.0(2) . . ?
C2 N1 C3 125.2(2) . . ?
N1 C1 N1 104.1(3) . 2_565 ?
N1 C1 Cu1 127.94(16) . . ?
N1 C1 Cu1 127.94(16) 2_565 . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C12 120.6(3) . . ?
C3 C4 C12 121.8(3) . . ?
C8 C3 C4 123.2(3) . . ?
C8 C3 N1 118.8(2) . . ?
C4 C3 N1 118.0(2) . . ?
C2 C2 N1 106.19(16) 2_565 . ?
C2 C2 H2 126.9 2_565 . ?
N1 C2 H2 126.9 . . ?
C4 C12 C13 112.3(3) . . ?
C4 C12 C14 110.2(3) . . ?
C13 C12 C14 110.8(3) . . ?
C4 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 116.9(3) . . ?
C7 C8 C9 120.0(3) . . ?
C3 C8 C9 123.0(3) . . ?
C8 C9 C11 111.0(3) . . ?
C8 C9 C10 111.6(3) . . ?
C11 C9 C10 110.5(3) . . ?
C8 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?

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
C2 N1 C1 N1 0.38(14) . . . 2_565 ?
C3 N1 C1 N1 177.9(3) . . . 2_565 ?
C2 N1 C1 Cu1 -179.62(14) . . . . ?
C3 N1 C1 Cu1 -2.1(3) . . . . ?
C5 C4 C3 C8 -1.1(5) . . . . ?
C12 C4 C3 C8 -178.0(3) . . . . ?
C5 C4 C3 N1 178.1(3) . . . . ?
C12 C4 C3 N1 1.2(4) . . . . ?
C1 N1 C3 C8 88.1(3) . . . . ?
C2 N1 C3 C8 -94.7(3) . . . . ?
C1 N1 C3 C4 -91.1(3) . . . . ?
C2 N1 C3 C4 86.1(3) . . . . ?
C1 N1 C2 C2 -1.0(4) . . . 2_565 ?
C3 N1 C2 C2 -178.5(3) . . . 2_565 ?
C5 C4 C12 C13 46.8(4) . . . . ?
C3 C4 C12 C13 -136.4(3) . . . . ?
C5 C4 C12 C14 -77.3(4) . . . . ?
C3 C4 C12 C14 99.5(3) . . . . ?
C6 C7 C8 C3 -1.7(5) . . . . ?
C6 C7 C8 C9 179.3(3) . . . . ?
C4 C3 C8 C7 2.3(5) . . . . ?
N1 C3 C8 C7 -176.9(3) . . . . ?
C4 C3 C8 C9 -178.7(3) . . . . ?
N1 C3 C8 C9 2.1(4) . . . . ?
C7 C8 C9 C11 71.2(4) . . . . ?
C3 C8 C9 C11 -107.7(3) . . . . ?
C7 C8 C9 C10 -52.6(4) . . . . ?
C3 C8 C9 C10 128.5(3) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C12 C4 C5 C6 176.1(3) . . . . ?
C8 C7 C6 C5 -0.1(6) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?

_refine_diff_density_max         1.428
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4

