#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:52:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179397 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/94/4329443.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4329443
loop_
_publ_author_name
'Skylar J. Ferrara'
'Joel T. Mague'
'James P. Donahue'
_publ_contact_author             'James P. Donahue'
_publ_contact_author_address
;
   James P. Donahue
   Department of Chemistry
   Tulane University
   Percival Stern Hall, Room 2015
   6400 Freret Street
   New Orleans, Louisiana 70118-5698
;
_publ_contact_author_email       donahue@tulane.edu
_publ_section_title
;
 Synthesis and Structures of Cuprous Triptycylthiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6567
_journal_page_last               6576
_journal_paper_doi               10.1021/ic300124n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C59 H65 Cu N S2'
_chemical_formula_weight         915.78
_chemical_name_systematic
; 
 Tetra(n-butyl)ammonium bis(tryptcylthiolato)cuprate(I) 
benzene solvate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8412(10)
_cell_length_b                   20.2258(16)
_cell_length_c                   18.3842(14)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.220
_cell_volume                     4765.0(6)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41241
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       prism
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11236
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0845P)²+5.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                7922
_reflns_number_total             11236
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic300124n_si_003_09.cif
_cod_data_source_block           jpd427_0m
_cod_database_code               4329443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41942(3) 0.120059(18) 0.83137(2) 0.03240(12) Uani 1 1 d . . .
S1 S 0.44015(7) 0.20660(4) 0.76475(4) 0.03450(19) Uani 1 1 d . . .
N1 N 0.3306(2) 0.19166(14) 0.12573(16) 0.0386(7) Uani 1 1 d . . .
C1 C 0.4790(2) 0.17236(13) 0.67682(18) 0.0281(6) Uani 1 1 d . . .
S2 S 0.40373(7) 0.03905(4) 0.90601(4) 0.0361(2) Uani 1 1 d . . .
C2 C 0.4047(2) 0.12023(14) 0.64355(17) 0.0295(6) Uani 1 1 d . . .
C3 C 0.3152(3) 0.09569(16) 0.67203(18) 0.0345(7) Uani 1 1 d . . .
H3 H 0.2933 0.1123 0.7157 0.041 Uiso 1 1 calc R . .
C4 C 0.2583(3) 0.04630(18) 0.63546(19) 0.0423(8) Uani 1 1 d . . .
H4 H 0.1989 0.0293 0.6550 0.051 Uiso 1 1 calc R . .
C5 C 0.2897(3) 0.02227(18) 0.5698(2) 0.0433(8) Uani 1 1 d . . .
H5 H 0.2512 -0.0108 0.5453 0.052 Uiso 1 1 calc R . .
C6 C 0.3791(3) 0.04755(16) 0.54024(18) 0.0373(7) Uani 1 1 d . . .
H6 H 0.4001 0.0318 0.4960 0.045 Uiso 1 1 calc R . .
C7 C 0.4356(2) 0.09598(15) 0.57748(17) 0.0304(6) Uani 1 1 d . . .
C8 C 0.5362(2) 0.12744(15) 0.55364(17) 0.0309(6) Uani 1 1 d . . .
H8 H 0.5571 0.1106 0.5068 0.037 Uiso 1 1 calc R . .
C9 C 0.5153(2) 0.20151(15) 0.55279(18) 0.0318(7) Uani 1 1 d . . .
C10 C 0.5205(3) 0.24287(16) 0.49410(19) 0.0374(7) Uani 1 1 d . . .
H10 H 0.5376 0.2260 0.4493 0.045 Uiso 1 1 calc R . .
C11 C 0.5002(3) 0.31045(18) 0.5014(2) 0.0447(8) Uani 1 1 d . . .
H11 H 0.5034 0.3385 0.4615 0.054 Uiso 1 1 calc R . .
C12 C 0.4753(3) 0.33549(17) 0.5684(2) 0.0424(8) Uani 1 1 d . . .
H12 H 0.4630 0.3805 0.5737 0.051 Uiso 1 1 calc R . .
C13 C 0.4687(2) 0.29361(15) 0.6270(2) 0.0349(7) Uani 1 1 d . . .
H13 H 0.4517 0.3105 0.6718 0.042 Uiso 1 1 calc R . .
C14 C 0.4875(2) 0.22602(15) 0.61969(18) 0.0314(7) Uani 1 1 d . . .
C15 C 0.5878(2) 0.13799(14) 0.68322(17) 0.0297(6) Uani 1 1 d . . .
C16 C 0.6531(2) 0.12865(15) 0.74470(18) 0.0334(7) Uani 1 1 d . . .
H16 H 0.6342 0.1443 0.7895 0.040 Uiso 1 1 calc R . .
C17 C 0.7479(3) 0.09562(16) 0.7397(2) 0.0377(7) Uani 1 1 d . . .
H17 H 0.7918 0.0892 0.7813 0.045 Uiso 1 1 calc R . .
C18 C 0.7766(3) 0.07259(16) 0.6736(2) 0.0381(8) Uani 1 1 d . . .
H18 H 0.8398 0.0505 0.6707 0.046 Uiso 1 1 calc R . .
C19 C 0.7118(3) 0.08212(16) 0.61099(19) 0.0353(7) Uani 1 1 d . . .
H19 H 0.7315 0.0669 0.5662 0.042 Uiso 1 1 calc R . .
C20 C 0.6174(2) 0.11467(14) 0.61603(17) 0.0302(6) Uani 1 1 d . . .
C21 C 0.3452(2) -0.02913(13) 0.85192(15) 0.0243(6) Uani 1 1 d . . .
C22 C 0.4027(2) -0.04799(14) 0.78364(15) 0.0263(6) Uani 1 1 d . . .
C23 C 0.4914(2) -0.01813(14) 0.75974(16) 0.0283(6) Uani 1 1 d . . .
H23 H 0.5221 0.0170 0.7858 0.034 Uiso 1 1 calc R . .
C24 C 0.5344(2) -0.04071(15) 0.69671(17) 0.0317(7) Uani 1 1 d . . .
H24 H 0.5938 -0.0205 0.6805 0.038 Uiso 1 1 calc R . .
C25 C 0.4892(3) -0.09309(16) 0.65809(17) 0.0345(7) Uani 1 1 d . . .
H25 H 0.5182 -0.1080 0.6160 0.041 Uiso 1 1 calc R . .
C26 C 0.4004(3) -0.12358(15) 0.68186(17) 0.0321(7) Uani 1 1 d . . .
H26 H 0.3702 -0.1588 0.6558 0.039 Uiso 1 1 calc R . .
C27 C 0.3573(2) -0.10116(15) 0.74456(16) 0.0285(6) Uani 1 1 d . . .
C28 C 0.2619(2) -0.12967(15) 0.77867(18) 0.0305(6) Uani 1 1 d . . .
H28 H 0.2308 -0.1672 0.7514 0.037 Uiso 1 1 calc R . .
C29 C 0.1868(2) -0.07218(15) 0.78533(17) 0.0311(7) Uani 1 1 d . . .
C30 C 0.0838(3) -0.07132(17) 0.75845(19) 0.0390(8) Uani 1 1 d . . .
H30 H 0.0564 -0.1064 0.7307 0.047 Uiso 1 1 calc R . .
C31 C 0.0213(3) -0.01691(19) 0.7736(2) 0.0460(9) Uani 1 1 d . . .
H31 H -0.0485 -0.0159 0.7566 0.055 Uiso 1 1 calc R . .
C32 C 0.0638(3) 0.03511(18) 0.8137(2) 0.0451(9) Uani 1 1 d . . .
H32 H 0.0219 0.0710 0.8238 0.054 Uiso 1 1 calc R . .
C33 C 0.1680(3) 0.03498(16) 0.83933(18) 0.0365(7) Uani 1 1 d . . .
H33 H 0.1959 0.0708 0.8655 0.044 Uiso 1 1 calc R . .
C34 C 0.2295(2) -0.01904(15) 0.82544(16) 0.0298(6) Uani 1 1 d . . .
C35 C 0.3442(2) -0.09469(15) 0.89601(16) 0.0285(6) Uani 1 1 d . . .
C36 C 0.3842(3) -0.10405(16) 0.96738(17) 0.0346(7) Uani 1 1 d . . .
H36 H 0.4180 -0.0698 0.9930 0.041 Uiso 1 1 calc R . .
C37 C 0.3729(3) -0.16575(18) 0.9999(2) 0.0424(8) Uani 1 1 d . . .
H37 H 0.3987 -0.1724 1.0478 0.051 Uiso 1 1 calc R . .
C38 C 0.3239(3) -0.21702(17) 0.9618(2) 0.0432(8) Uani 1 1 d . . .
H38 H 0.3155 -0.2576 0.9845 0.052 Uiso 1 1 calc R . .
C39 C 0.2867(3) -0.20831(16) 0.88901(19) 0.0365(7) Uani 1 1 d . . .
H39 H 0.2548 -0.2430 0.8629 0.044 Uiso 1 1 calc R . .
C40 C 0.2984(2) -0.14702(15) 0.85675(17) 0.0303(6) Uani 1 1 d . . .
C41 C 0.2897(3) 0.22781(18) 0.05707(19) 0.0425(8) Uani 1 1 d . . .
H41A H 0.2195 0.2122 0.0441 0.051 Uiso 1 1 calc R . .
H41B H 0.2849 0.2745 0.0683 0.051 Uiso 1 1 calc R . .
C42 C 0.3534(4) 0.2203(2) -0.0084(2) 0.0593(12) Uani 1 1 d . . .
H42A H 0.3512 0.1746 -0.0244 0.071 Uiso 1 1 calc R . .
H42B H 0.4256 0.2315 0.0051 0.071 Uiso 1 1 calc R . .
C43 C 0.3127(4) 0.2648(2) -0.0713(2) 0.0589(12) Uani 1 1 d . . .
H43A H 0.3413 0.2497 -0.1159 0.071 Uiso 1 1 calc R . .
H43B H 0.2374 0.2606 -0.0772 0.071 Uiso 1 1 calc R . .
C44 C 0.3396(5) 0.3352(3) -0.0603(3) 0.0906(18) Uani 1 1 d . . .
H44A H 0.2988 0.3534 -0.0231 0.136 Uiso 1 1 calc R . .
H44B H 0.3250 0.3589 -0.1050 0.136 Uiso 1 1 calc R . .
H44C H 0.4124 0.3392 -0.0455 0.136 Uiso 1 1 calc R . .
C45 C 0.4387(3) 0.21635(19) 0.1518(2) 0.0449(9) Uani 1 1 d . B .
H45A H 0.4604 0.1938 0.1969 0.054 Uiso 1 1 calc R . .
H45B H 0.4876 0.2044 0.1159 0.054 Uiso 1 1 calc R . .
C46 C 0.4452(3) 0.2902(2) 0.1648(2) 0.0522(10) Uani 1 1 d . . .
H46A H 0.4592 0.3134 0.1203 0.063 Uiso 1 1 calc R A 1
H46B H 0.3808 0.3069 0.1826 0.063 Uiso 1 1 calc R A 1
C47A C 0.5337(7) 0.2982(4) 0.2209(4) 0.0399(13) Uani 0.425(5) 1 d PD B 1
H47A H 0.5870 0.2657 0.2121 0.048 Uiso 0.425(5) 1 calc PR B 1
H47B H 0.5642 0.3417 0.2157 0.048 Uiso 0.425(5) 1 calc PR B 1
C48A C 0.5024(8) 0.2906(4) 0.2964(4) 0.0521(14) Uani 0.425(5) 1 d PD B 1
H48A H 0.4441 0.3190 0.3039 0.078 Uiso 0.425(5) 1 calc PR B 1
H48B H 0.5598 0.3024 0.3299 0.078 Uiso 0.425(5) 1 calc PR B 1
H48C H 0.4830 0.2455 0.3045 0.078 Uiso 0.425(5) 1 calc PR B 1
C47B C 0.5509(5) 0.3224(3) 0.1922(3) 0.0399(13) Uani 0.575(5) 1 d PD B 2
H47C H 0.6003 0.3176 0.1547 0.048 Uiso 0.575(5) 1 calc PR B 2
H47D H 0.5400 0.3693 0.1995 0.048 Uiso 0.575(5) 1 calc PR B 2
C48B C 0.5967(6) 0.2934(3) 0.2607(3) 0.0521(14) Uani 0.575(5) 1 d PD B 2
H48D H 0.5475 0.2966 0.2977 0.078 Uiso 0.575(5) 1 calc PR B 2
H48E H 0.6592 0.3169 0.2760 0.078 Uiso 0.575(5) 1 calc PR B 2
H48F H 0.6131 0.2477 0.2528 0.078 Uiso 0.575(5) 1 calc PR B 2
C49 C 0.3415(3) 0.11817(16) 0.11062(19) 0.0417(8) Uani 1 1 d . . .
H49A H 0.3671 0.0966 0.1554 0.050 Uiso 1 1 calc R . .
H49B H 0.3939 0.1124 0.0754 0.050 Uiso 1 1 calc R . .
C50 C 0.2423(3) 0.08325(19) 0.0821(2) 0.0530(10) Uani 1 1 d . . .
H50A H 0.1852 0.0955 0.1114 0.064 Uiso 1 1 calc R . .
H50B H 0.2245 0.0968 0.0322 0.064 Uiso 1 1 calc R . .
C51 C 0.2582(4) 0.00924(19) 0.0850(2) 0.0546(10) Uani 1 1 d . . .
H51A H 0.3206 -0.0018 0.0606 0.065 Uiso 1 1 calc R . .
H51B H 0.2691 -0.0043 0.1356 0.065 Uiso 1 1 calc R . .
C52 C 0.1671(4) -0.0289(2) 0.0500(2) 0.0626(12) Uani 1 1 d . . .
H52A H 0.1048 -0.0179 0.0736 0.094 Uiso 1 1 calc R . .
H52B H 0.1804 -0.0754 0.0547 0.094 Uiso 1 1 calc R . .
H52C H 0.1581 -0.0175 -0.0007 0.094 Uiso 1 1 calc R . .
C53 C 0.2528(3) 0.20364(18) 0.18296(19) 0.0423(8) Uani 1 1 d . . .
H53A H 0.2494 0.2508 0.1919 0.051 Uiso 1 1 calc R . .
H53B H 0.1845 0.1898 0.1631 0.051 Uiso 1 1 calc R . .
C54 C 0.2750(4) 0.1693(3) 0.2549(3) 0.0842(18) Uani 1 1 d . . .
H54A H 0.2786 0.1220 0.2466 0.101 Uiso 1 1 calc R . .
H54B H 0.3427 0.1836 0.2758 0.101 Uiso 1 1 calc R . .
C55 C 0.1946(4) 0.1828(2) 0.3084(2) 0.0607(11) Uani 1 1 d . . .
H55A H 0.1898 0.2302 0.3153 0.073 Uiso 1 1 calc R . .
H55B H 0.1274 0.1677 0.2877 0.073 Uiso 1 1 calc R . .
C56 C 0.2150(7) 0.1511(4) 0.3809(4) 0.140(3) Uani 1 1 d . . .
H56A H 0.2354 0.1059 0.3745 0.210 Uiso 1 1 calc R . .
H56B H 0.1529 0.1526 0.4073 0.210 Uiso 1 1 calc R . .
H56C H 0.2701 0.1743 0.4079 0.210 Uiso 1 1 calc R . .
C58 C 0.5381(8) 0.4640(6) -0.0571(6) 0.170(5) Uani 1 1 d . . .
H58 H 0.5654 0.4417 -0.0958 0.205 Uiso 1 1 calc R . .
C57 C 0.5415(7) 0.4353(6) 0.0102(5) 0.164(4) Uani 1 1 d . . .
H57 H 0.5662 0.3923 0.0168 0.197 Uiso 1 1 calc R . .
C59 C 0.4924(6) 0.5288(7) -0.0688(4) 0.152(4) Uani 1 1 d . . .
H59 H 0.4856 0.5465 -0.1155 0.183 Uiso 1 1 calc R . .
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'
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
S2 Cu1 S1 174.88(4) . .
C1 S1 Cu1 103.95(9) . .
C53 N1 C49 110.8(3) . .
C53 N1 C41 106.9(2) . .
C49 N1 C41 110.4(3) . .
C53 N1 C45 110.9(3) . .
C49 N1 C45 106.6(3) . .
C41 N1 C45 111.3(3) . .
C14 C1 C2 106.7(3) . .
C14 C1 C15 105.5(2) . .
C2 C1 C15 104.9(2) . .
C14 C1 S1 111.76(19) . .
C2 C1 S1 114.3(2) . .
C15 C1 S1 113.0(2) . .
C21 S2 Cu1 106.16(9) . .
C3 C2 C7 119.6(3) . .
C3 C2 C1 127.6(3) . .
C7 C2 C1 112.9(3) . .
C2 C3 C4 120.0(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 120.2(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C7 C6 C5 119.2(3) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C6 C7 C2 121.0(3) . .
C6 C7 C8 125.6(3) . .
C2 C7 C8 113.4(3) . .
C9 C8 C20 106.7(2) . .
C9 C8 C7 105.1(2) . .
C20 C8 C7 105.3(2) . .
C9 C8 H8 113.0 . .
C20 C8 H8 113.0 . .
C7 C8 H8 113.0 . .
C10 C9 C14 120.4(3) . .
C10 C9 C8 126.3(3) . .
C14 C9 C8 113.3(3) . .
C9 C10 C11 120.1(3) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 119.8(3) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 119.9(3) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.4(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C9 C14 C13 119.3(3) . .
C9 C14 C1 112.9(3) . .
C13 C14 C1 127.8(3) . .
C16 C15 C20 119.6(3) . .
C16 C15 C1 128.3(3) . .
C20 C15 C1 112.1(3) . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 120.3(3) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 120.3(3) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 119.4(3) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C20 C15 120.5(3) . .
C19 C20 C8 126.1(3) . .
C15 C20 C8 113.4(3) . .
C22 C21 C34 106.0(2) . .
C22 C21 C35 103.5(2) . .
C34 C21 C35 103.7(2) . .
C22 C21 S2 115.24(19) . .
C34 C21 S2 115.1(2) . .
C35 C21 S2 112.06(19) . .
C23 C22 C27 119.7(3) . .
C23 C22 C21 126.5(3) . .
C27 C22 C21 113.7(2) . .
C22 C23 C24 119.9(3) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.2(3) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 120.3(3) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C27 C26 C25 119.7(3) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C22 120.2(3) . .
C26 C27 C28 126.3(3) . .
C22 C27 C28 113.5(3) . .
C29 C28 C40 105.0(3) . .
C29 C28 C27 105.9(2) . .
C40 C28 C27 105.5(2) . .
C29 C28 H28 113.2 . .
C40 C28 H28 113.2 . .
C27 C28 H28 113.2 . .
C30 C29 C34 120.9(3) . .
C30 C29 C28 125.3(3) . .
C34 C29 C28 113.7(3) . .
C29 C30 C31 119.1(3) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C32 C31 C30 119.6(3) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C33 121.3(3) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C34 C33 C32 119.2(3) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C33 C34 C29 119.8(3) . .
C33 C34 C21 126.5(3) . .
C29 C34 C21 113.7(3) . .
C40 C35 C36 120.3(3) . .
C40 C35 C21 113.3(3) . .
C36 C35 C21 126.4(3) . .
C35 C36 C37 118.9(3) . .
C35 C36 H36 120.5 . .
C37 C36 H36 120.5 . .
C38 C37 C36 120.7(3) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 120.4(3) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 118.7(3) . .
C40 C39 H39 120.6 . .
C38 C39 H39 120.6 . .
C39 C40 C35 120.8(3) . .
C39 C40 C28 125.0(3) . .
C35 C40 C28 114.1(3) . .
C42 C41 N1 116.0(3) . .
C42 C41 H41A 108.3 . .
N1 C41 H41A 108.3 . .
C42 C41 H41B 108.3 . .
N1 C41 H41B 108.3 . .
H41A C41 H41B 107.4 . .
C41 C42 C43 111.5(3) . .
C41 C42 H42A 109.3 . .
C43 C42 H42A 109.3 . .
C41 C42 H42B 109.3 . .
C43 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
C44 C43 C42 113.5(4) . .
C44 C43 H43A 108.9 . .
C42 C43 H43A 108.9 . .
C44 C43 H43B 108.9 . .
C42 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 N1 114.4(3) . .
C46 C45 H45A 108.7 . .
N1 C45 H45A 108.7 . .
C46 C45 H45B 108.7 . .
N1 C45 H45B 108.7 . .
H45A C45 H45B 107.6 . .
C47A C46 C45 104.3(4) . .
C45 C46 C47B 120.1(4) . .
C47A C46 H46A 110.9 . .
C45 C46 H46A 110.9 . .
C47B C46 H46A 82.3 . .
C47A C46 H46B 110.9 . .
C45 C46 H46B 110.9 . .
C47B C46 H46B 119.3 . .
H46A C46 H46B 108.9 . .
C48A C47A C46 113.4(7) . .
C48A C47A H47A 108.9 . .
C46 C47A H47A 108.9 . .
C48A C47A H47B 108.9 . .
C46 C47A H47B 108.9 . .
H47A C47A H47B 107.7 . .
C48B C47B C46 113.6(5) . .
C48B C47B H47C 108.9 . .
C46 C47B H47C 108.9 . .
C48B C47B H47D 108.9 . .
C46 C47B H47D 108.9 . .
H47C C47B H47D 107.7 . .
C47B C48B H48D 109.5 . .
C47B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C47B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
N1 C49 C50 115.6(3) . .
N1 C49 H49A 108.4 . .
C50 C49 H49A 108.4 . .
N1 C49 H49B 108.4 . .
C50 C49 H49B 108.4 . .
H49A C49 H49B 107.4 . .
C51 C50 C49 109.9(3) . .
C51 C50 H50A 109.7 . .
C49 C50 H50A 109.7 . .
C51 C50 H50B 109.7 . .
C49 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C52 C51 C50 113.0(4) . .
C52 C51 H51A 109.0 . .
C50 C51 H51A 109.0 . .
C52 C51 H51B 109.0 . .
C50 C51 H51B 109.0 . .
H51A C51 H51B 107.8 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 N1 116.1(3) . .
C54 C53 H53A 108.3 . .
N1 C53 H53A 108.3 . .
C54 C53 H53B 108.3 . .
N1 C53 H53B 108.3 . .
H53A C53 H53B 107.4 . .
C55 C54 C53 113.2(4) . .
C55 C54 H54A 108.9 . .
C53 C54 H54A 108.9 . .
C55 C54 H54B 108.9 . .
C53 C54 H54B 108.9 . .
H54A C54 H54B 107.8 . .
C56 C55 C54 114.9(4) . .
C56 C55 H55A 108.6 . .
C54 C55 H55A 108.6 . .
C56 C55 H55B 108.6 . .
C54 C55 H55B 108.6 . .
H55A C55 H55B 107.5 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C59 C58 C57 120.6(12) . .
C59 C58 H58 119.7 . .
C57 C58 H58 119.7 . .
C59 C57 C58 119.0(12) 3_665 .
C59 C57 H57 120.5 3_665 .
C58 C57 H57 120.5 . .
C58 C59 C57 120.1(10) . 3_665
C58 C59 H59 119.9 . .
C57 C59 H59 119.9 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S2 2.1549(9) .
Cu1 S1 2.1624(9) .
S1 C1 1.856(3) .
N1 C53 1.516(4) .
N1 C49 1.520(4) .
N1 C41 1.523(4) .
N1 C45 1.524(5) .
C1 C14 1.519(4) .
C1 C2 1.524(4) .
C1 C15 1.558(4) .
S2 C21 1.833(3) .
C2 C3 1.385(4) .
C2 C7 1.391(4) .
C3 C4 1.386(5) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.398(5) .
C5 H5 0.9300 .
C6 C7 1.375(4) .
C6 H6 0.9300 .
C7 C8 1.530(4) .
C8 C9 1.522(4) .
C8 C20 1.522(4) .
C8 H8 0.9800 .
C9 C10 1.370(5) .
C9 C14 1.394(4) .
C10 C11 1.399(5) .
C10 H10 0.9300 .
C11 C12 1.388(5) .
C11 H11 0.9300 .
C12 C13 1.378(5) .
C12 H12 0.9300 .
C13 C14 1.396(4) .
C13 H13 0.9300 .
C15 C16 1.377(4) .
C15 C20 1.397(4) .
C16 C17 1.397(5) .
C16 H16 0.9300 .
C17 C18 1.374(5) .
C17 H17 0.9300 .
C18 C19 1.389(5) .
C18 H18 0.9300 .
C19 C20 1.388(4) .
C19 H19 0.9300 .
C21 C22 1.544(4) .
C21 C34 1.547(4) .
C21 C35 1.555(4) .
C22 C23 1.386(4) .
C22 C27 1.399(4) .
C23 C24 1.392(4) .
C23 H23 0.9300 .
C24 C25 1.383(4) .
C24 H24 0.9300 .
C25 C26 1.391(5) .
C25 H25 0.9300 .
C26 C27 1.387(4) .
C26 H26 0.9300 .
C27 C28 1.525(4) .
C28 C29 1.520(4) .
C28 C40 1.522(4) .
C28 H28 0.9800 .
C29 C30 1.383(5) .
C29 C34 1.396(4) .
C30 C31 1.400(5) .
C30 H30 0.9300 .
C31 C32 1.377(6) .
C31 H31 0.9300 .
C32 C33 1.390(5) .
C32 H32 0.9300 .
C33 C34 1.382(4) .
C33 H33 0.9300 .
C35 C40 1.390(4) .
C35 C36 1.391(4) .
C36 C37 1.395(5) .
C36 H36 0.9300 .
C37 C38 1.381(5) .
C37 H37 0.9300 .
C38 C39 1.402(5) .
C38 H38 0.9300 .
C39 C40 1.386(4) .
C39 H39 0.9300 .
C41 C42 1.507(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.530(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.476(7) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.514(5) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47A 1.494(10) .
C46 C47B 1.560(7) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47A C48A 1.4771(5) .
C47A H47A 0.9700 .
C47A H47B 0.9700 .
C48A H48A 0.9600 .
C48A H48B 0.9600 .
C48A H48C 0.9600 .
C47B C48B 1.4771(5) .
C47B H47C 0.9700 .
C47B H47D 0.9700 .
C48B H48D 0.9600 .
C48B H48E 0.9600 .
C48B H48F 0.9600 .
C49 C50 1.520(6) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.511(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.511(6) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.505(6) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.497(6) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.488(8) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C58 C59 1.447(14) .
C58 C57 1.365(11) .
C58 H58 0.9300 .
C57 C59 1.392(13) 3_665
C57 H57 0.9300 .
C59 C57 1.392(13) 3_665
C59 H59 0.9300 .
