#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307083.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_4307083
loop_
_publ_author_name
'Eric C. Brown'
'Itsik Bar-Nahum'
'John T. York'
'Nermeen W. Aboelella'
'William B. Tolman'
_publ_section_title
;
Ligand Structural Effects on Cu2S2 Bonding and Reactivity in Side-On
Disulfido-Bridged Dicopper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              486
_journal_page_last               496
_journal_paper_doi               10.1021/ic061589r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C66 H82 Cu2 N4 S2, 2(C7 H8)'
_chemical_formula_sum            'C80 H98 Cu2 N4 S2'
_chemical_formula_weight         1306.82
_chemical_name_common            05172m
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.4280(10)
_cell_angle_beta                 90.9190(10)
_cell_angle_gamma                104.9470(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7632(9)
_cell_length_b                   12.8233(9)
_cell_length_c                   13.2525(10)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.42
_cell_volume                     1784.3(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17744
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0228P)²+1.2176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                5388
_reflns_number_total             6304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061589rsi20060822_025941_4.cif
_cod_data_source_block           05172m
_cod_database_code               4307083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.57030(2) 0.60892(2) 0.64276(2) 0.02100(8) Uani 1 1 d . . .
S1 S 0.43906(5) 0.44664(5) 0.53623(4) 0.02537(13) Uani 1 1 d . . .
N1 N 0.70037(15) 0.74691(14) 0.68776(13) 0.0228(4) Uani 1 1 d . . .
C25 C 0.8116(2) 0.82016(18) 0.97835(18) 0.0323(5) Uani 1 1 d . . .
C14 C 0.42125(19) 0.43078(19) 0.79787(16) 0.0268(5) Uani 1 1 d . . .
N2 N 0.54243(15) 0.61222(14) 0.78554(13) 0.0224(4) Uani 1 1 d . . .
C32 C 0.72968(19) 0.75924(18) 0.87464(17) 0.0271(5) Uani 1 1 d . . .
C10 C 0.8890(2) 0.6970(2) 0.5543(2) 0.0386(6) Uani 1 1 d . . .
H10A H 0.8393 0.6489 0.5910 0.046 Uiso 1 1 calc R . .
C18 C 0.3379(2) 0.5946(2) 0.82842(17) 0.0315(5) Uani 1 1 d . . .
C13 C 0.43228(18) 0.54421(18) 0.80513(16) 0.0245(5) Uani 1 1 d . A .
C1 C 0.73807(19) 0.81046(18) 0.61771(16) 0.0257(5) Uani 1 1 d . . .
C2 C 0.6782(2) 0.89079(19) 0.61417(18) 0.0315(5) Uani 1 1 d . . .
C19 C 0.52320(19) 0.37704(19) 0.77716(17) 0.0289(5) Uani 1 1 d . . .
H19A H 0.5866 0.4276 0.7523 0.035 Uiso 1 1 calc R . .
C31 C 0.75836(19) 0.79312(18) 0.78711(17) 0.0255(5) Uani 1 1 d . . .
H31A H 0.8274 0.8566 0.8006 0.031 Uiso 1 1 calc R . .
C7 C 0.5737(2) 0.9079(2) 0.6774(2) 0.0399(6) Uani 1 1 d . . .
H7A H 0.5388 0.8344 0.6898 0.048 Uiso 1 1 calc R . .
C30 C 0.7710(3) 0.8673(2) 1.07831(19) 0.0463(7) Uani 1 1 d . . .
H30A H 0.6891 0.8621 1.0809 0.056 Uiso 1 1 calc R . .
C6 C 0.8300(2) 0.78894(19) 0.55511(18) 0.0315(5) Uani 1 1 d . . .
C17 C 0.2321(2) 0.5274(2) 0.84545(19) 0.0403(6) Uani 1 1 d . A .
H17A H 0.1671 0.5595 0.8618 0.048 Uiso 1 1 calc R . .
C26 C 0.9328(2) 0.8323(2) 0.9777(2) 0.0429(6) Uani 1 1 d . . .
H26A H 0.9633 0.8021 0.9104 0.052 Uiso 1 1 calc R . .
C3 C 0.7190(2) 0.9553(2) 0.5507(2) 0.0423(6) Uani 1 1 d . . .
H3A H 0.6813 1.0115 0.5477 0.051 Uiso 1 1 calc R . .
C4S C 0.8992(3) 0.3930(5) 0.8679(3) 0.0865(13) Uani 1 1 d . . .
H4SA H 0.9288 0.3954 0.9361 0.104 Uiso 1 1 calc R . .
C4 C 0.8132(2) 0.9391(2) 0.4921(2) 0.0473(7) Uani 1 1 d . . .
H4A H 0.8411 0.9858 0.4511 0.057 Uiso 1 1 calc R . .
C16 C 0.2196(2) 0.4152(2) 0.8391(2) 0.0425(6) Uani 1 1 d . . .
H16A H 0.1467 0.3709 0.8511 0.051 Uiso 1 1 calc R A .
C5 C 0.8668(2) 0.8563(2) 0.4925(2) 0.0431(7) Uani 1 1 d . . .
H5A H 0.9298 0.8443 0.4497 0.052 Uiso 1 1 calc R . .
C29 C 0.8488(3) 0.9222(2) 1.1746(2) 0.0619(9) Uani 1 1 d . . .
H29A H 0.8194 0.9529 1.2423 0.074 Uiso 1 1 calc R . .
C15 C 0.3127(2) 0.3676(2) 0.81549(19) 0.0369(6) Uani 1 1 d . A .
H15A H 0.3031 0.2901 0.8110 0.044 Uiso 1 1 calc R . .
C20 C 0.4877(2) 0.2545(2) 0.6879(2) 0.0440(6) Uani 1 1 d . . .
H20A H 0.4513 0.2564 0.6218 0.066 Uiso 1 1 calc R . .
H20B H 0.4307 0.2013 0.7129 0.066 Uiso 1 1 calc R . .
H20C H 0.5583 0.2270 0.6716 0.066 Uiso 1 1 calc R . .
C12 C 0.8955(2) 0.6143(2) 0.4387(2) 0.0485(7) Uani 1 1 d . . .
H12A H 0.8155 0.5776 0.3988 0.073 Uiso 1 1 calc R . .
H12B H 0.9301 0.5537 0.4425 0.073 Uiso 1 1 calc R . .
H12C H 0.9451 0.6584 0.4008 0.073 Uiso 1 1 calc R . .
C1S C 0.8106(2) 0.3866(2) 0.6702(2) 0.0439(6) Uani 1 1 d . . .
C8 C 0.4755(3) 0.9275(2) 0.6159(2) 0.0534(7) Uani 1 1 d . . .
H8A H 0.4527 0.8649 0.5432 0.080 Uiso 1 1 calc R . .
H8B H 0.5043 1.0029 0.6085 0.080 Uiso 1 1 calc R . .
H8C H 0.4067 0.9275 0.6565 0.080 Uiso 1 1 calc R . .
C28 C 0.9678(3) 0.9324(2) 1.1725(2) 0.0630(10) Uani 1 1 d . . .
H28A H 1.0205 0.9699 1.2385 0.076 Uiso 1 1 calc R . .
C2S C 0.8274(2) 0.2872(2) 0.6786(3) 0.0523(7) Uani 1 1 d . . .
H2SA H 0.8086 0.2162 0.6161 0.063 Uiso 1 1 calc R . .
C6S C 0.8404(2) 0.4887(3) 0.7615(3) 0.0582(8) Uani 1 1 d . . .
H6SA H 0.8307 0.5580 0.7564 0.070 Uiso 1 1 calc R . .
C21 C 0.5753(2) 0.3743(3) 0.8820(2) 0.0467(7) Uani 1 1 d . . .
H21A H 0.6015 0.4538 0.9377 0.070 Uiso 1 1 calc R . .
H21B H 0.6431 0.3421 0.8674 0.070 Uiso 1 1 calc R . .
H21C H 0.5148 0.3252 0.9082 0.070 Uiso 1 1 calc R . .
C33 C 0.62203(19) 0.67769(18) 0.87122(17) 0.0256(5) Uani 1 1 d . . .
H33A H 0.6049 0.6689 0.9380 0.031 Uiso 1 1 calc R . .
C11 C 1.0121(3) 0.7525(3) 0.6205(2) 0.0639(9) Uani 1 1 d . . .
H11A H 1.0059 0.8052 0.6941 0.096 Uiso 1 1 calc R . .
H11B H 1.0647 0.7968 0.5844 0.096 Uiso 1 1 calc R . .
H11C H 1.0446 0.6911 0.6253 0.096 Uiso 1 1 calc R . .
C27 C 1.0098(3) 0.8882(2) 1.0749(3) 0.0571(8) Uani 1 1 d . . .
H27A H 1.0922 0.8957 1.0732 0.069 Uiso 1 1 calc R . .
C9 C 0.6121(3) 1.0064(3) 0.7891(2) 0.0701(10) Uani 1 1 d . . .
H9A H 0.6706 0.9901 0.8303 0.105 Uiso 1 1 calc R . .
H9B H 0.5430 1.0125 0.8288 0.105 Uiso 1 1 calc R . .
H9C H 0.6475 1.0801 0.7802 0.105 Uiso 1 1 calc R . .
C7S C 0.7607(3) 0.3835(3) 0.5645(3) 0.0642(9) Uani 1 1 d . . .
H7SA H 0.8107 0.4480 0.5481 0.096 Uiso 1 1 calc R . .
H7SB H 0.6801 0.3914 0.5700 0.096 Uiso 1 1 calc R . .
H7SC H 0.7586 0.3090 0.5059 0.096 Uiso 1 1 calc R . .
C3S C 0.8714(3) 0.2903(4) 0.7768(4) 0.0741(11) Uani 1 1 d . . .
H3SA H 0.8826 0.2216 0.7819 0.089 Uiso 1 1 calc R . .
C5S C 0.8832(3) 0.4923(4) 0.8586(3) 0.0759(10) Uani 1 1 d . . .
H5SA H 0.9023 0.5636 0.9208 0.091 Uiso 1 1 calc R . .
C22 C 0.3490(2) 0.7168(2) 0.8336(2) 0.0407(6) Uani 0.478(15) 1 d P A 1
H22A H 0.4347 0.7613 0.8448 0.049 Uiso 0.478(15) 1 calc PR A 1
C23 C 0.2848(17) 0.7814(8) 0.9327(9) 0.085(5) Uani 0.478(15) 1 d P A 1
H23A H 0.3287 0.7948 1.0019 0.128 Uiso 0.478(15) 1 calc PR A 1
H23B H 0.2037 0.7326 0.9266 0.128 Uiso 0.478(15) 1 calc PR A 1
H23C H 0.2826 0.8564 0.9306 0.128 Uiso 0.478(15) 1 calc PR A 1
C24 C 0.2927(12) 0.7098(9) 0.7322(9) 0.062(3) Uani 0.478(15) 1 d P A 1
H24A H 0.3322 0.6703 0.6712 0.093 Uiso 0.478(15) 1 calc PR A 1
H24B H 0.2989 0.7887 0.7357 0.093 Uiso 0.478(15) 1 calc PR A 1
H24C H 0.2089 0.6656 0.7211 0.093 Uiso 0.478(15) 1 calc PR A 1
C22' C 0.3490(2) 0.7168(2) 0.8336(2) 0.0407(6) Uani 0.522(15) 1 d P A 2
H22B H 0.4197 0.7360 0.7960 0.049 Uiso 0.522(15) 1 calc PR A 2
C23' C 0.3771(12) 0.8080(6) 0.9459(6) 0.066(3) Uani 0.522(15) 1 d P A 2
H23E H 0.4633 0.8395 0.9645 0.099 Uiso 0.522(15) 1 calc PR A 2
H23F H 0.3438 0.7737 0.9977 0.099 Uiso 0.522(15) 1 calc PR A 2
H23G H 0.3427 0.8710 0.9494 0.099 Uiso 0.522(15) 1 calc PR A 2
C24' C 0.2455(11) 0.7294(9) 0.7703(10) 0.074(3) Uani 0.522(15) 1 d P A 2
H24D H 0.2500 0.6950 0.6917 0.112 Uiso 0.522(15) 1 calc PR A 2
H24E H 0.2507 0.8123 0.7919 0.112 Uiso 0.522(15) 1 calc PR A 2
H24F H 0.1700 0.6888 0.7870 0.112 Uiso 0.522(15) 1 calc PR A 2
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
_geom_angle_publ_flag
N1 Cu1 N2 96.95(7) . . ?
N1 Cu1 S1 160.35(5) . . ?
N2 Cu1 S1 102.53(5) . . ?
N1 Cu1 S1 100.48(5) . 2_666 ?
N2 Cu1 S1 162.45(5) . 2_666 ?
S1 Cu1 S1 59.97(2) . 2_666 ?
Cu1 S1 S1 60.17(2) . 2_666 ?
Cu1 S1 Cu1 120.03(2) . 2_666 ?
S1 S1 Cu1 59.87(2) 2_666 2_666 ?
C31 N1 C1 115.97(17) . . ?
C31 N1 Cu1 121.48(14) . . ?
C1 N1 Cu1 122.49(13) . . ?
C30 C25 C26 117.9(2) . . ?
C30 C25 C32 121.7(2) . . ?
C26 C25 C32 120.4(2) . . ?
C13 C14 C15 117.8(2) . . ?
C13 C14 C19 122.46(19) . . ?
C15 C14 C19 119.6(2) . . ?
C33 N2 C13 116.70(17) . . ?
C33 N2 Cu1 121.54(14) . . ?
C13 N2 Cu1 121.76(12) . . ?
C31 C32 C33 122.46(19) . . ?
C31 C32 C25 118.19(19) . . ?
C33 C32 C25 119.11(19) . . ?
C6 C10 C12 112.5(2) . . ?
C6 C10 C11 111.3(2) . . ?
C12 C10 C11 110.9(2) . . ?
C6 C10 H10A 107.3 . . ?
C12 C10 H10A 107.3 . . ?
C11 C10 H10A 107.3 . . ?
C17 C18 C13 117.7(2) . . ?
C17 C18 C22 120.5(2) . . ?
C13 C18 C22 121.8(2) . . ?
C14 C13 C18 121.84(19) . . ?
C14 C13 N2 119.76(19) . . ?
C18 C13 N2 118.38(19) . . ?
C6 C1 C2 122.3(2) . . ?
C6 C1 N1 119.75(19) . . ?
C2 C1 N1 118.0(2) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 C7 121.0(2) . . ?
C1 C2 C7 121.6(2) . . ?
C14 C19 C21 110.80(19) . . ?
C14 C19 C20 112.53(19) . . ?
C21 C19 C20 110.0(2) . . ?
C14 C19 H19A 107.8 . . ?
C21 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
N1 C31 C32 127.37(19) . . ?
N1 C31 H31A 116.3 . . ?
C32 C31 H31A 116.3 . . ?
C2 C7 C9 111.8(2) . . ?
C2 C7 C8 113.5(2) . . ?
C9 C7 C8 109.9(2) . . ?
C2 C7 H7A 107.1 . . ?
C9 C7 H7A 107.1 . . ?
C8 C7 H7A 107.1 . . ?
C25 C30 C29 120.8(3) . . ?
C25 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C1 C6 C5 117.6(2) . . ?
C1 C6 C10 121.8(2) . . ?
C5 C6 C10 120.6(2) . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3S C4S C5S 119.0(3) . . ?
C3S C4S H4SA 120.5 . . ?
C5S C4S H4SA 120.5 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6S C1S C2S 118.6(3) . . ?
C6S C1S C7S 120.6(3) . . ?
C2S C1S C7S 120.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C3S C2S C1S 120.4(3) . . ?
C3S C2S H2SA 119.8 . . ?
C1S C2S H2SA 119.8 . . ?
C5S C6S C1S 121.3(3) . . ?
C5S C6S H6SA 119.3 . . ?
C1S C6S H6SA 119.3 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C33 C32 127.06(19) . . ?
N2 C33 H33A 116.5 . . ?
C32 C33 H33A 116.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2S C3S C4S 120.2(3) . . ?
C2S C3S H3SA 119.9 . . ?
C4S C3S H3SA 119.9 . . ?
C6S C5S C4S 120.4(4) . . ?
C6S C5S H5SA 119.8 . . ?
C4S C5S H5SA 119.8 . . ?
C24 C22 C18 109.3(4) . . ?
C24 C22 C23 109.4(5) . . ?
C18 C22 C23 109.2(3) . . ?
C24 C22 H22A 109.6 . . ?
C18 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H23E C23' H23F 109.5 . . ?
H23E C23' H23G 109.5 . . ?
H23F C23' H23G 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
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 N1 1.9054(16) . ?
Cu1 N2 1.9127(16) . ?
Cu1 S1 2.1984(6) . ?
Cu1 S1 2.2051(6) 2_666 ?
S1 S1 2.2007(10) 2_666 ?
S1 Cu1 2.2051(6) 2_666 ?
N1 C31 1.320(3) . ?
N1 C1 1.450(3) . ?
C25 C30 1.390(3) . ?
C25 C26 1.394(3) . ?
C25 C32 1.488(3) . ?
C14 C13 1.393(3) . ?
C14 C15 1.399(3) . ?
C14 C19 1.512(3) . ?
N2 C33 1.317(3) . ?
N2 C13 1.449(3) . ?
C32 C31 1.398(3) . ?
C32 C33 1.407(3) . ?
C10 C6 1.512(3) . ?
C10 C12 1.528(3) . ?
C10 C11 1.531(4) . ?
C10 H10A 1.0000 . ?
C18 C17 1.393(3) . ?
C18 C13 1.408(3) . ?
C18 C22 1.514(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.516(3) . ?
C19 C21 1.525(3) . ?
C19 C20 1.527(3) . ?
C19 H19A 1.0000 . ?
C31 H31A 0.9500 . ?
C7 C9 1.520(4) . ?
C7 C8 1.527(4) . ?
C7 H7A 1.0000 . ?
C30 C29 1.391(4) . ?
C30 H30A 0.9500 . ?
C6 C5 1.401(3) . ?
C17 C16 1.378(4) . ?
C17 H17A 0.9500 . ?
C26 C27 1.395(3) . ?
C26 H26A 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9500 . ?
C4S C3S 1.379(5) . ?
C4S C5S 1.382(5) . ?
C4S H4SA 0.9500 . ?
C4 C5 1.370(4) . ?
C4 H4A 0.9500 . ?
C16 C15 1.373(3) . ?
C16 H16A 0.9500 . ?
C5 H5A 0.9500 . ?
C29 C28 1.373(5) . ?
C29 H29A 0.9500 . ?
C15 H15A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1S C6S 1.376(4) . ?
C1S C2S 1.382(4) . ?
C1S C7S 1.493(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 C27 1.368(4) . ?
C28 H28A 0.9500 . ?
C2S C3S 1.376(4) . ?
C2S H2SA 0.9500 . ?
C6S C5S 1.354(5) . ?
C6S H6SA 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C33 H33A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C3S H3SA 0.9500 . ?
C5S H5SA 0.9500 . ?
C22 C24 1.452(10) . ?
C22 C23 1.594(8) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C23' H23G 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
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
N1 Cu1 S1 S1 -6.27(17) . . . 2_666 ?
N2 Cu1 S1 S1 -178.63(6) . . . 2_666 ?
N1 Cu1 S1 Cu1 -6.27(17) . . . 2_666 ?
N2 Cu1 S1 Cu1 -178.63(6) . . . 2_666 ?
S1 Cu1 S1 Cu1 0.0 2_666 . . 2_666 ?
N2 Cu1 N1 C31 16.34(18) . . . . ?
S1 Cu1 N1 C31 -156.14(13) . . . . ?
S1 Cu1 N1 C31 -161.66(16) 2_666 . . . ?
N2 Cu1 N1 C1 -160.64(16) . . . . ?
S1 Cu1 N1 C1 26.9(3) . . . . ?
S1 Cu1 N1 C1 21.36(17) 2_666 . . . ?
N1 Cu1 N2 C33 -15.93(17) . . . . ?
S1 Cu1 N2 C33 161.48(15) . . . . ?
S1 Cu1 N2 C33 157.53(14) 2_666 . . . ?
N1 Cu1 N2 C13 163.21(16) . . . . ?
S1 Cu1 N2 C13 -19.37(16) . . . . ?
S1 Cu1 N2 C13 -23.3(3) 2_666 . . . ?
C30 C25 C32 C31 129.2(2) . . . . ?
C26 C25 C32 C31 -50.3(3) . . . . ?
C30 C25 C32 C33 -45.3(3) . . . . ?
C26 C25 C32 C33 135.2(2) . . . . ?
C15 C14 C13 C18 -0.5(3) . . . . ?
C19 C14 C13 C18 -177.63(19) . . . . ?
C15 C14 C13 N2 -178.88(18) . . . . ?
C19 C14 C13 N2 4.0(3) . . . . ?
C17 C18 C13 C14 0.7(3) . . . . ?
C22 C18 C13 C14 -178.5(2) . . . . ?
C17 C18 C13 N2 179.07(19) . . . . ?
C22 C18 C13 N2 -0.2(3) . . . . ?
C33 N2 C13 C14 -91.1(2) . . . . ?
Cu1 N2 C13 C14 89.7(2) . . . . ?
C33 N2 C13 C18 90.5(2) . . . . ?
Cu1 N2 C13 C18 -88.6(2) . . . . ?
C31 N1 C1 C6 87.4(2) . . . . ?
Cu1 N1 C1 C6 -95.4(2) . . . . ?
C31 N1 C1 C2 -93.7(2) . . . . ?
Cu1 N1 C1 C2 83.4(2) . . . . ?
C6 C1 C2 C3 -4.2(3) . . . . ?
N1 C1 C2 C3 176.96(19) . . . . ?
C6 C1 C2 C7 176.3(2) . . . . ?
N1 C1 C2 C7 -2.6(3) . . . . ?
C13 C14 C19 C21 103.9(2) . . . . ?
C15 C14 C19 C21 -73.2(3) . . . . ?
C13 C14 C19 C20 -132.5(2) . . . . ?
C15 C14 C19 C20 50.5(3) . . . . ?
C1 N1 C31 C32 170.4(2) . . . . ?
Cu1 N1 C31 C32 -6.8(3) . . . . ?
C33 C32 C31 N1 -8.8(4) . . . . ?
C25 C32 C31 N1 176.9(2) . . . . ?
C3 C2 C7 C9 -86.5(3) . . . . ?
C1 C2 C7 C9 93.1(3) . . . . ?
C3 C2 C7 C8 38.5(3) . . . . ?
C1 C2 C7 C8 -141.9(2) . . . . ?
C26 C25 C30 C29 -1.6(4) . . . . ?
C32 C25 C30 C29 178.9(2) . . . . ?
C2 C1 C6 C5 4.0(3) . . . . ?
N1 C1 C6 C5 -177.21(19) . . . . ?
C2 C1 C6 C10 -176.2(2) . . . . ?
N1 C1 C6 C10 2.6(3) . . . . ?
C12 C10 C6 C1 129.6(2) . . . . ?
C11 C10 C6 C1 -105.3(3) . . . . ?
C12 C10 C6 C5 -50.6(3) . . . . ?
C11 C10 C6 C5 74.5(3) . . . . ?
C13 C18 C17 C16 -0.4(3) . . . . ?
C22 C18 C17 C16 178.8(2) . . . . ?
C30 C25 C26 C27 1.1(4) . . . . ?
C32 C25 C26 C27 -179.3(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C7 C2 C3 C4 -179.3(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C18 C17 C16 C15 -0.1(4) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C1 C6 C5 C4 -0.7(3) . . . . ?
C10 C6 C5 C4 179.5(2) . . . . ?
C25 C30 C29 C28 1.0(4) . . . . ?
C17 C16 C15 C14 0.3(4) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C19 C14 C15 C16 177.2(2) . . . . ?
C30 C29 C28 C27 0.0(4) . . . . ?
C6S C1S C2S C3S 1.0(4) . . . . ?
C7S C1S C2S C3S -178.8(3) . . . . ?
C2S C1S C6S C5S -1.3(4) . . . . ?
C7S C1S C6S C5S 178.5(3) . . . . ?
C13 N2 C33 C32 -173.3(2) . . . . ?
Cu1 N2 C33 C32 5.9(3) . . . . ?
C31 C32 C33 N2 9.3(4) . . . . ?
C25 C32 C33 N2 -176.5(2) . . . . ?
C29 C28 C27 C26 -0.5(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C1S C2S C3S C4S -0.1(4) . . . . ?
C5S C4S C3S C2S -0.6(5) . . . . ?
C1S C6S C5S C4S 0.7(5) . . . . ?
C3S C4S C5S C6S 0.3(5) . . . . ?
C17 C18 C22 C24 -78.7(7) . . . . ?
C13 C18 C22 C24 100.5(7) . . . . ?
C17 C18 C22 C23 40.9(8) . . . . ?
C13 C18 C22 C23 -139.9(8) . . . . ?
