#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:22:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179374 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/71/4327124.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_4327124
loop_
_publ_author_name
'Gernot Nuss'
'Gerald Saischek'
'Bastian N. Harum'
'Manuel Volpe'
'Ferdinand Belaj'
'Nadia C. Mösch-Zanetti'
_publ_contact_author_address
; Institute of Chemistry,
  Karl-Franzens University Graz,
  Schubertstr. 1,
  A-8010 Graz,
  Austria
;
_publ_contact_author_email       ferdinand.belaj@uni-graz.at
_publ_contact_author_fax         43(316)3809835
_publ_contact_author_name        'Ferdinand Belaj'
_publ_contact_author_phone       43(316)3805288
_publ_section_title
;
 Pyridazine Based Scorpionate Ligand in a Copper Boratrane Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12632
_journal_page_last               12640
_journal_paper_doi               10.1021/ic201666w
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C48 H68 B2 Cu2 N12 S6, 3(C H2 Cl2)'
_chemical_formula_sum            'C51 H74 B2 Cl6 Cu2 N12 S6'
_chemical_formula_weight         1408.98
_chemical_name_systematic
; bis(mu2-hydrogen-tris(3-mercapto-6-tert-butyl-pyridazin-2-yl)borato-S,S',
S'')-di-copper(I) dichloromethane solvate (1:3)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-97 .cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4795(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5494(6)
_cell_length_b                   17.6573(7)
_cell_length_c                   24.1261(9)
_cell_measurement_reflns_used    9018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.18
_cell_volume                     6724.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32372
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         9765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0298
_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)+(0.0376P)²+10.1785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                8486
_reflns_number_total             9765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201666w_si_001_4.cif
_cod_data_source_block           GN234
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327124
loop_
_symmetry_equiv_pos_as_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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.548663(10) 0.435575(10) 0.659832(7) 0.01534(5) Uani 1 1 d . . .
H1 H 0.4385(12) 0.4595(11) 0.6655(8) 0.018(4) Uiso 1 1 d . . .
B1 B 0.37545(9) 0.46594(8) 0.63467(6) 0.0123(2) Uani 1 1 d . . .
S1 S 0.54158(2) 0.55248(2) 0.619299(16) 0.01921(7) Uani 1 1 d . . .
N11 N 0.30125(7) 0.49997(7) 0.53588(5) 0.0160(2) Uani 1 1 d . . .
N12 N 0.37703(7) 0.50855(6) 0.57821(5) 0.0131(2) Uani 1 1 d . . .
C13 C 0.44296(9) 0.54804(8) 0.57017(6) 0.0162(2) Uani 1 1 d . . .
C14 C 0.42817(11) 0.58530(9) 0.51550(7) 0.0250(3) Uani 1 1 d . . .
H14 H 0.4715 0.6156 0.5085 0.040(4) Uiso 1 1 calc R . .
C15 C 0.35337(11) 0.57782(10) 0.47380(7) 0.0272(3) Uani 1 1 d . . .
H15 H 0.3436 0.6023 0.4373 0.040(4) Uiso 1 1 calc R . .
C16 C 0.28916(9) 0.53246(9) 0.48546(6) 0.0199(3) Uani 1 1 d . . .
C10 C 0.20510(10) 0.51718(10) 0.43910(7) 0.0268(3) Uani 1 1 d . . .
C17 C 0.14620(13) 0.47076(19) 0.46315(9) 0.0554(7) Uani 1 1 d . . .
H171 H 0.1735 0.4227 0.4783 0.065(5) Uiso 1 1 calc R . .
H172 H 0.0935 0.4607 0.4322 0.065(5) Uiso 1 1 calc R . .
H173 H 0.1335 0.4989 0.4946 0.065(5) Uiso 1 1 calc R . .
C18 C 0.22387(13) 0.47318(13) 0.38977(8) 0.0401(5) Uani 1 1 d . . .
H181 H 0.2521 0.4254 0.4049 0.050(4) Uiso 1 1 calc R . .
H182 H 0.2608 0.5035 0.3734 0.050(4) Uiso 1 1 calc R . .
H183 H 0.1707 0.4625 0.3594 0.050(4) Uiso 1 1 calc R . .
C19 C 0.16211(16) 0.59276(15) 0.41585(10) 0.0530(6) Uani 1 1 d . . .
H191 H 0.1076 0.5829 0.3866 0.080(6) Uiso 1 1 calc R . .
H192 H 0.1986 0.6217 0.3982 0.080(6) Uiso 1 1 calc R . .
H193 H 0.1527 0.6219 0.4479 0.080(6) Uiso 1 1 calc R . .
S2 S 0.48160(2) 0.34183(2) 0.596944(15) 0.01779(7) Uani 1 1 d . . .
N21 N 0.25486(7) 0.37912(7) 0.61633(5) 0.0180(2) Uani 1 1 d . . .
N22 N 0.33581(7) 0.38693(6) 0.61493(5) 0.0134(2) Uani 1 1 d . . .
C23 C 0.37880(9) 0.33253(7) 0.59643(6) 0.0150(2) Uani 1 1 d . . .
C24 C 0.33350(10) 0.26444(8) 0.57530(7) 0.0217(3) Uani 1 1 d . . .
H24 H 0.3602 0.2249 0.5606 0.035(4) Uiso 1 1 calc R . .
C25 C 0.25265(10) 0.25607(9) 0.57612(7) 0.0251(3) Uani 1 1 d . . .
H25 H 0.2220 0.2110 0.5619 0.035(4) Uiso 1 1 calc R . .
C26 C 0.21426(10) 0.31585(9) 0.59863(7) 0.0223(3) Uani 1 1 d . . .
C20 C 0.12690(12) 0.30787(12) 0.60630(10) 0.0376(4) Uani 1 1 d . . .
C27 C 0.09538(15) 0.38465(16) 0.62117(17) 0.0694(9) Uani 1 1 d . . .
H271 H 0.1342 0.4035 0.6577 0.079(6) Uiso 1 1 calc R . .
H272 H 0.0386 0.3787 0.6253 0.079(6) Uiso 1 1 calc R . .
H273 H 0.0932 0.4208 0.5900 0.079(6) Uiso 1 1 calc R . .
C28 C 0.13550(18) 0.25094(15) 0.65610(12) 0.0557(7) Uani 1 1 d . . .
H281 H 0.1562 0.2025 0.6460 0.074(5) Uiso 1 1 calc R . .
H282 H 0.0801 0.2435 0.6622 0.074(5) Uiso 1 1 calc R . .
H283 H 0.1756 0.2706 0.6918 0.074(5) Uiso 1 1 calc R . .
C29 C 0.06446(14) 0.2769(2) 0.55111(13) 0.0674(9) Uani 1 1 d . . .
H291 H 0.0599 0.3123 0.5190 0.059(5) Uiso 1 1 calc R . .
H292 H 0.0088 0.2708 0.5570 0.059(5) Uiso 1 1 calc R . .
H293 H 0.0845 0.2278 0.5417 0.059(5) Uiso 1 1 calc R . .
S3 S 0.36845(2) 0.406770(19) 0.751617(15) 0.01675(7) Uani 1 1 d . . .
N31 N 0.27489(7) 0.56898(6) 0.63687(5) 0.0153(2) Uani 1 1 d . . .
N32 N 0.32039(7) 0.50948(6) 0.66632(5) 0.01219(19) Uani 1 1 d . . .
C33 C 0.32201(8) 0.48967(8) 0.72089(6) 0.0142(2) Uani 1 1 d . . .
C34 C 0.27965(10) 0.53855(9) 0.74973(6) 0.0224(3) Uani 1 1 d . . .
H34 H 0.2830 0.5295 0.7892 0.031(4) Uiso 1 1 calc R . .
C35 C 0.23444(10) 0.59807(10) 0.72110(7) 0.0255(3) Uani 1 1 d . . .
H35 H 0.2050 0.6305 0.7398 0.031(4) Uiso 1 1 calc R . .
C36 C 0.23186(9) 0.61120(8) 0.66267(6) 0.0192(3) Uani 1 1 d . . .
C30 C 0.17695(11) 0.67367(9) 0.62688(7) 0.0273(3) Uani 1 1 d . . .
C37 C 0.19916(19) 0.68778(13) 0.57125(9) 0.0539(7) Uani 1 1 d . . .
H371 H 0.2581 0.7049 0.5807 0.051(4) Uiso 1 1 calc R . .
H372 H 0.1616 0.7268 0.5483 0.051(4) Uiso 1 1 calc R . .
H373 H 0.1922 0.6408 0.5487 0.051(4) Uiso 1 1 calc R . .
C38 C 0.18899(11) 0.74738(9) 0.66195(8) 0.0266(3) Uani 1 1 d . . .
H381 H 0.1713 0.7397 0.6968 0.038(3) Uiso 1 1 calc R . .
H382 H 0.1546 0.7875 0.6381 0.038(3) Uiso 1 1 calc R . .
H383 H 0.2488 0.7621 0.6734 0.038(3) Uiso 1 1 calc R . .
C39 C 0.08407(13) 0.64650(11) 0.61368(12) 0.0498(6) Uani 1 1 d . . .
H391 H 0.0761 0.5998 0.5907 0.070(5) Uiso 1 1 calc R . .
H392 H 0.0458 0.6857 0.5917 0.070(5) Uiso 1 1 calc R . .
H393 H 0.0716 0.6368 0.6503 0.070(5) Uiso 1 1 calc R . .
Cl4 Cl 0.41539(3) 0.18995(3) 0.70888(2) 0.03815(11) Uani 1 1 d . . .
C4 C 0.5000 0.24572(14) 0.7500 0.0321(5) Uani 1 2 d S . .
H41 H 0.5200 0.2787 0.7236 0.056(8) Uiso 1 1 calc PR . .
Cl5 Cl 0.42569(3) 0.70158(4) 0.70007(3) 0.05935(17) Uani 1 1 d . . .
C5 C 0.5000 0.64627(18) 0.7500 0.0541(9) Uani 1 2 d S . .
H51 H 0.4706 0.6133 0.7710 0.072(9) Uiso 1 1 calc PR . .
Cl61 Cl 0.35156(8) 0.89416(7) 0.73114(5) 0.0503(3) Uani 0.50 1 d P A 1
Cl62 Cl 0.5023(4) 0.98821(9) 0.7529(3) 0.0923(7) Uani 0.50 1 d P A 1
C6 C 0.4631(3) 0.8959(3) 0.7476(2) 0.0508(11) Uani 0.50 1 d P A 1
H61 H 0.4887 0.8691 0.7848 0.077(12) Uiso 0.50 1 calc PR A 1
H62 H 0.4797 0.8685 0.7169 0.077(12) Uiso 0.50 1 calc PR A 1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S3 Cu1 S1 123.955(15) 2_656 . yes
S3 Cu1 S2 120.445(15) 2_656 . yes
S1 Cu1 S2 114.756(15) . . yes
S3 Cu1 H1 107.9(6) 2_656 . yes
S1 Cu1 H1 84.4(6) . . yes
S2 Cu1 H1 85.7(6) . . yes
N22 B1 N32 109.78(10) . . yes
N22 B1 N12 106.32(10) . . yes
N32 B1 N12 110.81(10) . . yes
N22 B1 H1 110.2(10) . . yes
N32 B1 H1 107.4(10) . . yes
N12 B1 H1 112.4(10) . . yes
C13 S1 Cu1 99.91(5) . . yes
C16 N11 N12 119.80(12) . . ?
C13 N12 N11 123.14(11) . . yes
C13 N12 B1 126.62(11) . . yes
N11 N12 B1 110.23(10) . . yes
N12 C13 C14 116.53(13) . . ?
N12 C13 S1 124.51(11) . . ?
C14 C13 S1 118.90(11) . . ?
C15 C14 C13 120.60(14) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 118.71(14) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N11 C16 C15 121.11(14) . . ?
N11 C16 C10 117.18(14) . . ?
C15 C16 C10 121.67(14) . . ?
C17 C10 C16 111.39(14) . . ?
C17 C10 C18 109.12(18) . . ?
C16 C10 C18 107.88(14) . . ?
C17 C10 C19 109.19(19) . . ?
C16 C10 C19 109.53(16) . . ?
C18 C10 C19 109.70(16) . . ?
C10 C17 H171 109.5 . . ?
C10 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C10 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C10 C18 H181 109.5 . . ?
C10 C18 H182 109.5 . . ?
H181 C18 H182 109.5 . . ?
C10 C18 H183 109.5 . . ?
H181 C18 H183 109.5 . . ?
H182 C18 H183 109.5 . . ?
C10 C19 H191 109.5 . . ?
C10 C19 H192 109.5 . . ?
H191 C19 H192 109.5 . . ?
C10 C19 H193 109.5 . . ?
H191 C19 H193 109.5 . . ?
H192 C19 H193 109.5 . . ?
C23 S2 Cu1 110.96(5) . . yes
C26 N21 N22 119.54(12) . . ?
C23 N22 N21 123.96(11) . . yes
C23 N22 B1 121.64(11) . . yes
N21 N22 B1 114.36(10) . . yes
N22 C23 C24 116.45(12) . . ?
N22 C23 S2 123.59(10) . . ?
C24 C23 S2 119.96(11) . . ?
C25 C24 C23 120.17(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 118.84(14) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N21 C26 C25 120.96(13) . . ?
N21 C26 C20 117.02(14) . . ?
C25 C26 C20 121.94(14) . . ?
C26 C20 C29 110.37(17) . . ?
C26 C20 C27 110.48(15) . . ?
C29 C20 C27 109.5(2) . . ?
C26 C20 C28 106.70(18) . . ?
C29 C20 C28 109.1(2) . . ?
C27 C20 C28 110.7(2) . . ?
C20 C27 H271 109.5 . . ?
C20 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C20 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C20 C28 H281 109.5 . . ?
C20 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C20 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C20 C29 H291 109.5 . . ?
C20 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C20 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C33 S3 Cu1 106.69(5) . 2_656 yes
C36 N31 N32 119.04(12) . . ?
C33 N32 N31 123.55(11) . . yes
C33 N32 B1 120.37(11) . . yes
N31 N32 B1 116.02(10) . . yes
N32 C33 C34 116.81(12) . . ?
N32 C33 S3 121.06(10) . . ?
C34 C33 S3 122.04(10) . . ?
C35 C34 C33 120.07(13) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 118.80(13) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N31 C36 C35 121.43(13) . . ?
N31 C36 C30 117.38(13) . . ?
C35 C36 C30 121.17(13) . . ?
C37 C30 C36 111.07(14) . . ?
C37 C30 C38 108.88(16) . . ?
C36 C30 C38 110.23(13) . . ?
C37 C30 C39 111.01(19) . . ?
C36 C30 C39 106.18(15) . . ?
C38 C30 C39 109.45(14) . . ?
C30 C37 H371 109.5 . . ?
C30 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C30 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C30 C38 H381 109.5 . . ?
C30 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C30 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C30 C39 H391 109.5 . . ?
C30 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C30 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
Cl4 C4 Cl4 111.74(14) 2_656 . ?
Cl4 C4 H41 109.3 2_656 . ?
Cl4 C4 H41 109.3 . . ?
H41 C4 H41 107.9 . 2_656 ?
Cl5 C5 Cl5 111.71(18) 2_656 . ?
Cl5 C5 H51 109.3 2_656 . ?
Cl5 C5 H51 109.3 . . ?
H51 C5 H51 107.9 . 2_656 ?
Cl62 C6 Cl61 111.9(3) . . ?
Cl62 C6 H61 109.2 . . ?
Cl61 C6 H61 109.2 . . ?
Cl62 C6 H62 109.2 . . ?
Cl61 C6 H62 109.2 . . ?
H61 C6 H62 107.9 . . ?
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
B1 H1 1.090(19) . yes
B1 N12 1.5633(18) . yes
B1 N22 1.5542(18) . yes
B1 N32 1.5562(17) . yes
Cu1 H1 1.916(19) . yes
Cu1 S1 2.2720(4) . yes
Cu1 S2 2.2940(4) . yes
Cu1 S3 2.2235(4) 2_656 yes
S1 C13 1.7067(15) . yes
N11 C16 1.3048(18) . ?
N11 N12 1.3674(16) . ?
N12 C13 1.3570(17) . ?
C13 C14 1.428(2) . ?
C14 C15 1.347(2) . ?
C14 H14 0.95 . ?
C15 C16 1.425(2) . ?
C15 H15 0.95 . ?
C16 C10 1.525(2) . ?
C10 C17 1.516(3) . ?
C10 C18 1.529(2) . ?
C10 C19 1.537(3) . ?
C17 H171 0.98 . ?
C17 H172 0.98 . ?
C17 H173 0.98 . ?
C18 H181 0.98 . ?
C18 H182 0.98 . ?
C18 H183 0.98 . ?
C19 H191 0.98 . ?
C19 H192 0.98 . ?
C19 H193 0.98 . ?
S2 C23 1.7055(14) . yes
N21 C26 1.3076(19) . ?
N21 N22 1.3572(15) . ?
N22 C23 1.3487(17) . ?
C23 C24 1.4277(19) . ?
C24 C25 1.352(2) . ?
C24 H24 0.95 . ?
C25 C26 1.421(2) . ?
C25 H25 0.95 . ?
C26 C20 1.518(2) . ?
C20 C29 1.521(3) . ?
C20 C27 1.533(3) . ?
C20 C28 1.540(3) . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C28 H281 0.98 . ?
C28 H282 0.98 . ?
C28 H283 0.98 . ?
C29 H291 0.98 . ?
C29 H292 0.98 . ?
C29 H293 0.98 . ?
S3 C33 1.7148(14) . yes
N31 C36 1.3103(17) . ?
N31 N32 1.3617(15) . ?
N32 C33 1.3548(16) . ?
C33 C34 1.4189(19) . ?
C34 C35 1.353(2) . ?
C34 H34 0.95 . ?
C35 C36 1.416(2) . ?
C35 H35 0.95 . ?
C36 C30 1.522(2) . ?
C30 C37 1.515(3) . ?
C30 C38 1.532(2) . ?
C30 C39 1.549(3) . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C39 H391 0.98 . ?
C39 H392 0.98 . ?
C39 H393 0.98 . ?
Cl4 C4 1.7550(15) . ?
C4 Cl4 1.7550(15) 2_656 ?
C4 H41 0.99 . ?
Cl5 C5 1.7400(19) . ?
C5 Cl5 1.7400(19) 2_656 ?
C5 H51 0.99 . ?
Cl61 C6 1.768(5) . ?
Cl62 C6 1.746(5) . ?
C6 H61 0.99 . ?
C6 H62 0.99 . ?
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 Cu1 S1 C13 -155.91(5) 2_656 . . yes
S2 Cu1 S1 C13 34.60(5) . . . yes
S3 Cu1 S2 C23 99.29(5) 2_656 . . yes
S1 Cu1 S2 C23 -90.82(5) . . . yes
S1 CU1 S3 C33 5.13(5) . 2_656 2_656 yes
S2 CU1 S3 C33 174.05(5) . 2_656 2_656 yes
Cu1 S1 C13 N12 32.29(12) . . . yes
Cu1 S1 C13 C14 -144.88(11) . . . yes
Cu1 S2 C23 N22 19.73(13) . . . yes
Cu1 S2 C23 C24 -160.61(10) . . . yes
Cu1 S3 C33 N32 132.37(10) 2_656 . . yes
Cu1 S3 C33 C34 -51.13(13) 2_656 . . yes
N22 B1 N12 C13 -133.81(13) . . . ?
N32 B1 N12 C13 106.95(14) . . . ?
N22 B1 N12 N11 45.29(13) . . . yes
N32 B1 N12 N11 -73.95(13) . . . ?
N32 B1 N22 C23 -167.30(11) . . . ?
N12 B1 N22 C23 72.80(15) . . . ?
N32 B1 N22 N21 14.67(15) . . . yes
N12 B1 N22 N21 -105.24(12) . . . ?
N22 B1 N32 C33 74.16(15) . . . ?
N12 B1 N32 C33 -168.71(11) . . . ?
N22 B1 N32 N31 -108.47(12) . . . ?
N12 B1 N32 N31 8.67(15) . . . yes
C16 N11 N12 C13 -2.01(19) . . . ?
C16 N11 N12 B1 178.85(12) . . . ?
N11 N12 C13 C14 3.84(19) . . . ?
B1 N12 C13 C14 -177.17(13) . . . yes
N11 N12 C13 S1 -173.40(10) . . . ?
B1 N12 C13 S1 5.59(19) . . . yes
N12 C13 C14 C15 -3.0(2) . . . ?
S1 C13 C14 C15 174.41(14) . . . ?
C13 C14 C15 C16 0.4(3) . . . ?
N12 N11 C16 C15 -0.8(2) . . . ?
N12 N11 C16 C10 176.77(12) . . . ?
C14 C15 C16 N11 1.5(2) . . . ?
C14 C15 C16 C10 -175.94(16) . . . ?
N11 C16 C10 C17 5.2(2) . . . ?
C15 C16 C10 C17 -177.23(19) . . . ?
N11 C16 C10 C18 -114.55(17) . . . ?
C15 C16 C10 C18 63.0(2) . . . ?
N11 C16 C10 C19 126.09(17) . . . ?
C15 C16 C10 C19 -56.3(2) . . . ?
C26 N21 N22 C23 -0.4(2) . . . ?
C26 N21 N22 B1 177.56(13) . . . ?
N21 N22 C23 C24 2.4(2) . . . ?
B1 N22 C23 C24 -175.41(12) . . . yes
N21 N22 C23 S2 -177.89(10) . . . ?
B1 N22 C23 S2 4.26(18) . . . yes
N22 C23 C24 C25 -1.9(2) . . . ?
S2 C23 C24 C25 178.38(13) . . . ?
C23 C24 C25 C26 -0.4(2) . . . ?
N22 N21 C26 C25 -2.1(2) . . . ?
N22 N21 C26 C20 174.66(15) . . . ?
C24 C25 C26 N21 2.5(2) . . . ?
C24 C25 C26 C20 -174.12(17) . . . ?
N21 C26 C20 C29 134.2(2) . . . ?
C25 C26 C20 C29 -49.1(3) . . . ?
N21 C26 C20 C27 13.0(3) . . . ?
C25 C26 C20 C27 -170.2(2) . . . ?
N21 C26 C20 C28 -107.34(18) . . . ?
C25 C26 C20 C28 69.4(2) . . . ?
C36 N31 N32 C33 1.96(19) . . . ?
C36 N31 N32 B1 -175.32(12) . . . ?
N31 N32 C33 C34 -5.83(19) . . . ?
B1 N32 C33 C34 171.34(12) . . . yes
N31 N32 C33 S3 170.84(10) . . . ?
B1 N32 C33 S3 -11.99(17) . . . yes
N32 C33 C34 C35 5.3(2) . . . ?
S3 C33 C34 C35 -171.29(13) . . . ?
C33 C34 C35 C36 -1.3(3) . . . ?
N32 N31 C36 C35 2.5(2) . . . ?
N32 N31 C36 C30 -175.80(13) . . . ?
C34 C35 C36 N31 -2.8(3) . . . ?
C34 C35 C36 C30 175.48(16) . . . ?
N31 C36 C30 C37 -14.1(2) . . . ?
C35 C36 C30 C37 167.58(19) . . . ?
N31 C36 C30 C38 -134.84(15) . . . ?
C35 C36 C30 C38 46.8(2) . . . ?
N31 C36 C30 C39 106.71(18) . . . ?
C35 C36 C30 C39 -71.6(2) . . . ?
