#------------------------------------------------------------------------------
#$Date: 2019-11-12 04:52:14 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/34/4033413.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_4033413
loop_
_publ_author_name
'Zhang, Meng-Juan'
'Tan, Da-Wei'
'Li, Hong-Xi'
'Young, David James'
'Wang, Hui-Fang'
'Li, Hai-Yan'
'Lang, Jian-Ping'
_publ_section_title
;
 Switchable Chemoselective Transfer Hydrogenations of Unsaturated
 Carbonyls Using Copper(I) N-Donor Thiolate Clusters.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1204
_journal_page_last               1215
_journal_paper_doi               10.1021/acs.joc.7b02676
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C100 H70 Cl12 Cu6 N12 S6'
_chemical_formula_sum            'C100 H70 Cl12 Cu6 N12 S6'
_chemical_formula_weight         2438.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                115.333(2)
_cell_angle_beta                 104.641(2)
_cell_angle_gamma                96.319(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8655(12)
_cell_length_b                   14.1590(13)
_cell_length_c                   16.1031(15)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.27
_cell_volume                     2484.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81964
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.8433
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         12291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0580
_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)+(0.0000P)²+14.8191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                9276
_reflns_number_total             12291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b02676_si_002.cif
_cod_data_source_block           1h
_cod_depositor_comments
'Adding full bibliography for 4033412--4033414.cif.'
_cod_database_code               4033413
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 -0.00938(4) 0.33839(4) 0.94245(4) 0.01757(12) Uani 1 1 d . . .
Cu2 Cu 0.05800(4) 0.49495(4) 0.88333(4) 0.01660(11) Uani 1 1 d . . .
Cu3 Cu 0.15203(4) 0.52790(4) 1.10761(4) 0.01580(11) Uani 1 1 d . . .
S1 S 0.21367(8) 0.48776(8) 0.97910(7) 0.01416(19) Uani 1 1 d . . .
S2 S -0.04283(8) 0.33584(8) 1.07183(7) 0.01471(19) Uani 1 1 d . . .
S3 S -0.14773(8) 0.29977(8) 0.80960(7) 0.01406(19) Uani 1 1 d . . .
N1 N 0.1289(3) 0.2855(3) 0.9334(3) 0.0165(7) Uani 1 1 d . . .
N2 N 0.3052(3) 0.3215(3) 0.9181(2) 0.0157(7) Uani 1 1 d . . .
N3 N 0.1747(3) 0.4249(3) 1.1635(2) 0.0161(7) Uani 1 1 d . . .
N4 N 0.1016(3) 0.2610(3) 1.1601(3) 0.0173(7) Uani 1 1 d . . .
N5 N -0.0105(3) 0.3814(3) 0.7433(2) 0.0168(7) Uani 1 1 d . . .
N6 N -0.1193(3) 0.2022(3) 0.6382(2) 0.0168(7) Uani 1 1 d . . .
C1 C 0.2163(3) 0.3516(3) 0.9384(3) 0.0130(7) Uani 1 1 d . . .
C2 C 0.1446(3) 0.1914(3) 0.9282(3) 0.0170(8) Uani 1 1 d . . .
H2 H 0.0870 0.1454 0.9304 0.020 Uiso 1 1 calc R . .
C3 C 0.2396(3) 0.1576(3) 0.9196(3) 0.0143(8) Uani 1 1 d . . .
C4 C 0.3154(3) 0.2219(3) 0.9037(3) 0.0152(8) Uani 1 1 d . . .
C5 C 0.2550(3) 0.0618(3) 0.9327(3) 0.0182(8) Uani 1 1 d . . .
C6 C 0.1663(4) -0.0283(4) 0.8907(3) 0.0245(9) Uani 1 1 d . . .
H6 H 0.0984 -0.0321 0.8474 0.029 Uiso 1 1 calc R . .
C7 C 0.1771(5) -0.1127(4) 0.9121(4) 0.0307(11) Uani 1 1 d . . .
H7 H 0.1159 -0.1733 0.8845 0.037 Uiso 1 1 calc R . .
C8 C 0.2756(5) -0.1091(4) 0.9726(4) 0.0337(12) Uani 1 1 d . . .
H8 H 0.2825 -0.1671 0.9869 0.040 Uiso 1 1 calc R . .
C9 C 0.3646(4) -0.0211(4) 1.0130(4) 0.0331(11) Uani 1 1 d . . .
H9 H 0.4329 -0.0192 1.0546 0.040 Uiso 1 1 calc R . .
C10 C 0.3555(4) 0.0648(4) 0.9934(3) 0.0245(9) Uani 1 1 d . . .
H10 H 0.4172 0.1249 1.0211 0.029 Uiso 1 1 calc R . .
C11 C 0.4084(3) 0.1883(3) 0.8696(3) 0.0176(8) Uani 1 1 d . . .
C12 C 0.3973(4) 0.0803(4) 0.8062(3) 0.0244(9) Uani 1 1 d . . .
H12 H 0.3317 0.0274 0.7873 0.029 Uiso 1 1 calc R . .
C13 C 0.4831(4) 0.0505(4) 0.7708(4) 0.0326(11) Uani 1 1 d . . .
H13 H 0.4754 -0.0228 0.7268 0.039 Uiso 1 1 calc R . .
C14 C 0.5789(4) 0.1266(5) 0.7993(4) 0.0370(12) Uani 1 1 d . . .
H14 H 0.6378 0.1055 0.7759 0.044 Uiso 1 1 calc R . .
C15 C 0.5898(4) 0.2329(4) 0.8613(4) 0.0357(12) Uani 1 1 d . . .
H15 H 0.6560 0.2853 0.8806 0.043 Uiso 1 1 calc R . .
C16 C 0.5045(4) 0.2641(4) 0.8959(3) 0.0249(10) Uani 1 1 d . . .
H16 H 0.5119 0.3380 0.9380 0.030 Uiso 1 1 calc R . .
C17 C 0.0905(3) 0.3411(3) 1.1382(3) 0.0155(8) Uani 1 1 d . . .
C18 C 0.2754(4) 0.4256(3) 1.2140(3) 0.0186(8) Uani 1 1 d . . .
H18 H 0.3361 0.4835 1.2327 0.022 Uiso 1 1 calc R . .
C19 C 0.2958(3) 0.3460(4) 1.2406(3) 0.0191(8) Uani 1 1 d . . .
C20 C 0.2025(4) 0.2641(3) 1.2120(3) 0.0187(8) Uani 1 1 d . . .
C21 C 0.4126(4) 0.3526(4) 1.2914(3) 0.0218(9) Uani 1 1 d . . .
C22 C 0.4576(4) 0.2643(4) 1.2587(4) 0.0288(10) Uani 1 1 d . . .
H22 H 0.4117 0.1964 1.2075 0.035 Uiso 1 1 calc R . .
C23 C 0.5695(4) 0.2749(5) 1.3007(4) 0.0351(12) Uani 1 1 d . . .
H23 H 0.6001 0.2144 1.2776 0.042 Uiso 1 1 calc R . .
C24 C 0.6366(4) 0.3729(5) 1.3759(4) 0.0375(13) Uani 1 1 d . . .
H24 H 0.7132 0.3799 1.4043 0.045 Uiso 1 1 calc R . .
C25 C 0.5923(4) 0.4599(5) 1.4094(4) 0.0352(12) Uani 1 1 d . . .
H25 H 0.6383 0.5272 1.4615 0.042 Uiso 1 1 calc R . .
C26 C 0.4808(4) 0.4506(4) 1.3678(4) 0.0281(10) Uani 1 1 d . . .
H26 H 0.4507 0.5114 1.3915 0.034 Uiso 1 1 calc R . .
C27 C 0.2057(4) 0.1751(4) 1.2383(3) 0.0215(9) Uani 1 1 d . . .
C28 C 0.1588(4) 0.0687(4) 1.1670(4) 0.0270(10) Uani 1 1 d . . .
H28 H 0.1265 0.0521 1.1008 0.032 Uiso 1 1 calc R . .
C29 C 0.1592(4) -0.0136(4) 1.1923(4) 0.0355(12) Uani 1 1 d . . .
H29 H 0.1292 -0.0866 1.1432 0.043 Uiso 1 1 calc R . .
C30 C 0.2032(4) 0.0103(4) 1.2886(4) 0.0353(13) Uani 1 1 d . . .
H30 H 0.2018 -0.0460 1.3059 0.042 Uiso 1 1 calc R . .
C31 C 0.2489(5) 0.1160(5) 1.3596(4) 0.0406(13) Uani 1 1 d . . .
H31 H 0.2786 0.1326 1.4260 0.049 Uiso 1 1 calc R . .
C32 C 0.2520(4) 0.1985(4) 1.3345(4) 0.0314(11) Uani 1 1 d . . .
H32 H 0.2858 0.2711 1.3835 0.038 Uiso 1 1 calc R . .
C33 C -0.0863(3) 0.2935(3) 0.7222(3) 0.0148(8) Uani 1 1 d . . .
C34 C 0.0133(4) 0.3827(3) 0.6673(3) 0.0195(9) Uani 1 1 d . . .
H34 H 0.0616 0.4458 0.6784 0.023 Uiso 1 1 calc R . .
C35 C -0.0285(3) 0.2973(3) 0.5739(3) 0.0177(8) Uani 1 1 d . . .
C36 C -0.0859(3) 0.2008(3) 0.5645(3) 0.0173(8) Uani 1 1 d . . .
C37 C -0.0175(4) 0.3144(4) 0.4914(3) 0.0214(9) Uani 1 1 d . . .
C38 C 0.0783(4) 0.3770(4) 0.4987(4) 0.0307(11) Uani 1 1 d . . .
H38 H 0.1415 0.4055 0.5559 0.037 Uiso 1 1 calc R . .
C39 C 0.0826(5) 0.3987(5) 0.4225(4) 0.0383(13) Uani 1 1 d . . .
H39 H 0.1490 0.4406 0.4274 0.046 Uiso 1 1 calc R . .
C40 C -0.0100(5) 0.3590(5) 0.3399(4) 0.0395(14) Uani 1 1 d . . .
H40 H -0.0077 0.3745 0.2884 0.047 Uiso 1 1 calc R . .
C41 C -0.1057(5) 0.2969(4) 0.3325(3) 0.0341(12) Uani 1 1 d . . .
H41 H -0.1692 0.2696 0.2758 0.041 Uiso 1 1 calc R . .
C42 C -0.1097(4) 0.2742(4) 0.4078(3) 0.0262(10) Uani 1 1 d . . .
H42 H -0.1758 0.2310 0.4020 0.031 Uiso 1 1 calc R . .
C43 C -0.1110(4) 0.0930(3) 0.4803(3) 0.0184(8) Uani 1 1 d . . .
C44 C -0.0399(4) 0.0670(4) 0.4253(3) 0.0231(9) Uani 1 1 d . . .
H44 H 0.0214 0.1212 0.4382 0.028 Uiso 1 1 calc R . .
C45 C -0.0584(4) -0.0378(4) 0.3521(3) 0.0273(10) Uani 1 1 d . . .
H45 H -0.0095 -0.0552 0.3155 0.033 Uiso 1 1 calc R . .
C46 C -0.1477(4) -0.1166(4) 0.3326(3) 0.0308(11) Uani 1 1 d . . .
H46 H -0.1599 -0.1883 0.2829 0.037 Uiso 1 1 calc R . .
C47 C -0.2196(4) -0.0917(4) 0.3853(3) 0.0311(11) Uani 1 1 d . . .
H47 H -0.2818 -0.1460 0.3708 0.037 Uiso 1 1 calc R . .
C48 C -0.2014(4) 0.0120(4) 0.4588(3) 0.0243(9) Uani 1 1 d . . .
H48 H -0.2507 0.0283 0.4952 0.029 Uiso 1 1 calc R . .
C49 C 0.6395(4) 0.5044(5) 0.1717(4) 0.0348(12) Uani 1 1 d . . .
H49 H 0.6607 0.5230 0.1240 0.042 Uiso 1 1 calc R . .
C50 C 0.6134(7) 0.2298(7) 0.5930(5) 0.084(3) Uani 1 1 d . . .
H50 H 0.6578 0.1946 0.6264 0.100 Uiso 1 1 calc R A 1
Cl1 Cl 0.52265(19) 0.28531(16) 0.65052(16) 0.0744(6) Uani 1 1 d . B .
Cl2 Cl 0.7141(2) 0.3552(2) 0.5945(2) 0.0364(6) Uiso 0.50 1 d P B 1
Cl3 Cl 0.5627(4) 0.1489(4) 0.4684(4) 0.0925(14) Uiso 0.50 1 d P B 1
Cl2A Cl 0.6255(5) 0.2545(5) 0.5149(5) 0.0436(13) Uiso 0.25 1 d P B 2
Cl3A Cl 0.5330(5) 0.0712(5) 0.5318(5) 0.0477(14) Uiso 0.25 1 d P . 2
Cl2B Cl 0.6682(6) 0.3005(6) 0.5571(5) 0.0472(14) Uiso 0.25 1 d P B 3
Cl3B Cl 0.5340(8) 0.0903(8) 0.4990(7) 0.076(2) Uiso 0.25 1 d P B 3
Cl4 Cl 0.69420(19) 0.39628(14) 0.17045(14) 0.0665(5) Uani 1 1 d . . .
Cl5 Cl 0.49575(13) 0.47324(18) 0.13718(13) 0.0756(7) Uani 1 1 d . . .
Cl6 Cl 0.69829(13) 0.61737(13) 0.28712(12) 0.0517(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Cu1 S3 121.08(10) . .
N1 Cu1 S2 107.43(10) . .
S3 Cu1 S2 120.79(4) . .
N1 Cu1 Cu2 90.47(10) . .
S3 Cu1 Cu2 75.40(3) . .
S2 Cu1 Cu2 138.68(4) . .
N1 Cu1 Cu3 81.75(10) . .
S3 Cu1 Cu3 138.24(3) . .
S2 Cu1 Cu3 76.45(3) . .
Cu2 Cu1 Cu3 69.54(2) . .
N1 Cu1 Cu3 144.85(10) . 2_567
S3 Cu1 Cu3 48.24(3) . 2_567
S2 Cu1 Cu3 104.65(3) . 2_567
Cu2 Cu1 Cu3 55.380(17) . 2_567
Cu3 Cu1 Cu3 92.23(2) . 2_567
N5 Cu2 S2 120.16(10) . 2_567
N5 Cu2 S1 120.58(10) . .
S2 Cu2 S1 112.19(4) 2_567 .
N5 Cu2 Cu3 86.39(10) . 2_567
S2 Cu2 Cu3 80.45(3) 2_567 2_567
S1 Cu2 Cu3 129.72(3) . 2_567
N5 Cu2 Cu1 89.51(10) . .
S2 Cu2 Cu1 132.40(3) 2_567 .
S1 Cu2 Cu1 73.90(3) . .
Cu3 Cu2 Cu1 64.056(18) 2_567 .
N3 Cu3 S3 125.80(10) . 2_567
N3 Cu3 S1 112.45(10) . .
S3 Cu3 S1 115.85(4) 2_567 .
N3 Cu3 Cu2 87.82(10) . 2_567
S3 Cu3 Cu2 78.48(3) 2_567 2_567
S1 Cu3 Cu2 131.27(4) . 2_567
N3 Cu3 Cu1 83.10(10) . .
S3 Cu3 Cu1 133.28(3) 2_567 .
S1 Cu3 Cu1 73.18(3) . .
Cu2 Cu3 Cu1 65.649(19) 2_567 .
N3 Cu3 Cu1 147.97(10) . 2_567
S3 Cu3 Cu1 47.52(3) 2_567 2_567
S1 Cu3 Cu1 93.90(3) . 2_567
Cu2 Cu3 Cu1 60.564(18) 2_567 2_567
Cu1 Cu3 Cu1 87.77(2) . 2_567
C1 S1 Cu2 108.35(14) . .
C1 S1 Cu3 103.51(13) . .
Cu2 S1 Cu3 94.37(4) . .
C17 S2 Cu2 108.08(14) . 2_567
C17 S2 Cu1 99.63(13) . .
Cu2 S2 Cu1 86.24(4) 2_567 .
C33 S3 Cu1 105.92(14) . .
C33 S3 Cu3 106.47(14) . 2_567
Cu1 S3 Cu3 84.24(4) . 2_567
C2 N1 C1 115.8(3) . .
C2 N1 Cu1 125.8(3) . .
C1 N1 Cu1 118.3(3) . .
C1 N2 C4 118.0(3) . .
C18 N3 C17 116.4(3) . .
C18 N3 Cu3 122.3(3) . .
C17 N3 Cu3 120.5(3) . .
C17 N4 C20 118.2(4) . .
C34 N5 C33 115.7(4) . .
C34 N5 Cu2 126.3(3) . .
C33 N5 Cu2 118.0(3) . .
C33 N6 C36 118.5(4) . .
N2 C1 N1 124.4(4) . .
N2 C1 S1 118.6(3) . .
N1 C1 S1 116.9(3) . .
N1 C2 C3 123.7(4) . .
N1 C2 H2 118.2 . .
C3 C2 H2 118.2 . .
C2 C3 C4 115.5(4) . .
C2 C3 C5 118.0(4) . .
C4 C3 C5 126.4(4) . .
N2 C4 C3 120.2(4) . .
N2 C4 C11 115.2(3) . .
C3 C4 C11 124.5(4) . .
C6 C5 C10 119.4(4) . .
C6 C5 C3 120.1(4) . .
C10 C5 C3 120.2(4) . .
C7 C6 C5 120.1(4) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C8 C7 C6 120.4(5) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 120.0(4) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 120.7(5) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C5 119.4(4) . .
C9 C10 H10 120.3 . .
C5 C10 H10 120.3 . .
C16 C11 C12 119.4(4) . .
C16 C11 C4 120.5(4) . .
C12 C11 C4 120.0(4) . .
C13 C12 C11 119.5(4) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C14 C13 C12 120.3(5) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C13 120.2(5) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.1(5) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C11 C16 C15 120.4(4) . .
C11 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
N4 C17 N3 124.5(4) . .
N4 C17 S2 117.1(3) . .
N3 C17 S2 118.4(3) . .
N3 C18 C19 123.5(4) . .
N3 C18 H18 118.2 . .
C19 C18 H18 118.2 . .
C18 C19 C20 115.3(4) . .
C18 C19 C21 118.3(4) . .
C20 C19 C21 126.4(4) . .
N4 C20 C19 122.0(4) . .
N4 C20 C27 114.5(4) . .
C19 C20 C27 123.5(4) . .
C22 C21 C26 119.0(4) . .
C22 C21 C19 120.9(4) . .
C26 C21 C19 119.8(4) . .
C23 C22 C21 120.1(5) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C22 120.4(5) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 119.8(5) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.4(5) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C21 120.3(5) . .
C25 C26 H26 119.9 . .
C21 C26 H26 119.9 . .
C32 C27 C28 119.6(4) . .
C32 C27 C20 120.2(4) . .
C28 C27 C20 120.1(4) . .
C27 C28 C29 119.9(5) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C30 C29 C28 120.3(5) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C31 C30 C29 119.9(4) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 120.2(5) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C27 C32 C31 120.1(5) . .
C27 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
N6 C33 N5 124.2(4) . .
N6 C33 S3 117.5(3) . .
N5 C33 S3 118.3(3) . .
N5 C34 C35 123.6(4) . .
N5 C34 H34 118.2 . .
C35 C34 H34 118.2 . .
C34 C35 C36 115.6(4) . .
C34 C35 C37 119.3(4) . .
C36 C35 C37 124.9(4) . .
N6 C36 C35 119.8(4) . .
N6 C36 C43 114.8(4) . .
C35 C36 C43 125.3(4) . .
C38 C37 C42 119.2(4) . .
C38 C37 C35 121.9(4) . .
C42 C37 C35 118.7(4) . .
C37 C38 C39 120.4(5) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 120.0(5) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C41 C40 C39 119.8(4) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C40 C41 C42 120.3(5) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.8 . .
C37 C42 C41 120.4(5) . .
C37 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C48 C43 C44 118.6(4) . .
C48 C43 C36 120.3(4) . .
C44 C43 C36 120.9(4) . .
C45 C44 C43 120.4(4) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C46 C45 C44 120.0(4) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 120.2(4) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C48 C47 C46 120.2(5) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C47 C48 C43 120.5(4) . .
C47 C48 H48 119.7 . .
C43 C48 H48 119.7 . .
Cl5 C49 Cl4 112.7(3) . .
Cl5 C49 Cl6 110.6(3) . .
Cl4 C49 Cl6 110.0(3) . .
Cl5 C49 H49 107.8 . .
Cl4 C49 H49 107.8 . .
Cl6 C49 H49 107.8 . .
Cl2A C50 Cl2B 28.1(3) . .
Cl2A C50 Cl3 50.6(4) . .
Cl2B C50 Cl3 78.0(5) . .
Cl2A C50 Cl1 117.2(5) . .
Cl2B C50 Cl1 113.1(6) . .
Cl3 C50 Cl1 118.1(5) . .
Cl2A C50 Cl3B 89.5(5) . .
Cl2B C50 Cl3B 116.5(6) . .
Cl3 C50 Cl3B 39.0(4) . .
Cl1 C50 Cl3B 105.2(6) . .
Cl2A C50 Cl3A 109.0(5) . .
Cl2B C50 Cl3A 135.1(6) . .
Cl3 C50 Cl3A 58.6(4) . .
Cl1 C50 Cl3A 98.1(5) . .
Cl3B C50 Cl3A 19.7(3) . .
Cl2A C50 Cl2 47.3(4) . .
Cl2B C50 Cl2 19.3(3) . .
Cl3 C50 Cl2 97.1(5) . .
Cl1 C50 Cl2 106.1(4) . .
Cl3B C50 Cl2 135.0(6) . .
Cl3A C50 Cl2 152.1(5) . .
Cl2A C50 H50 130.7 . .
Cl2B C50 H50 121.2 . .
Cl3 C50 H50 111.5 . .
Cl1 C50 H50 111.5 . .
Cl3B C50 H50 85.5 . .
Cl3A C50 H50 70.7 . .
Cl2 C50 H50 111.5 . .
Cl3A Cl3A C50 174.5(7) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.019(3) .
Cu1 S3 2.2144(11) .
Cu1 S2 2.2454(11) .
Cu1 Cu2 2.8934(7) .
Cu1 Cu3 2.9087(8) .
Cu1 Cu3 2.9875(7) 2_567
Cu2 N5 2.006(3) .
Cu2 S2 2.2346(11) 2_567
Cu2 S1 2.2400(11) .
Cu2 Cu3 2.7340(8) 2_567
Cu3 N3 2.027(3) .
Cu3 S3 2.2399(11) 2_567
Cu3 S1 2.2708(11) .
Cu3 Cu2 2.7340(8) 2_567
Cu3 Cu1 2.9875(7) 2_567
S1 C1 1.758(4) .
S2 C17 1.752(4) .
S2 Cu2 2.2346(11) 2_567
S3 C33 1.757(4) .
S3 Cu3 2.2399(11) 2_567
N1 C2 1.340(5) .
N1 C1 1.344(5) .
N2 C1 1.332(5) .
N2 C4 1.355(5) .
N3 C18 1.339(5) .
N3 C17 1.352(5) .
N4 C17 1.335(5) .
N4 C20 1.340(5) .
N5 C34 1.342(5) .
N5 C33 1.348(5) .
N6 C33 1.331(5) .
N6 C36 1.353(5) .
C2 C3 1.378(6) .
C2 H2 0.9500 .
C3 C4 1.406(6) .
C3 C5 1.485(5) .
C4 C11 1.482(5) .
C5 C6 1.392(6) .
C5 C10 1.394(6) .
C6 C7 1.388(6) .
C6 H6 0.9500 .
C7 C8 1.370(7) .
C7 H7 0.9500 .
C8 C9 1.379(7) .
C8 H8 0.9500 .
C9 C10 1.391(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C16 1.382(6) .
C11 C12 1.394(6) .
C12 C13 1.390(6) .
C12 H12 0.9500 .
C13 C14 1.375(8) .
C13 H13 0.9500 .
C14 C15 1.371(8) .
C14 H14 0.9500 .
C15 C16 1.383(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C18 C19 1.395(5) .
C18 H18 0.9500 .
C19 C20 1.398(6) .
C19 C21 1.491(6) .
C20 C27 1.492(6) .
C21 C22 1.387(6) .
C21 C26 1.390(7) .
C22 C23 1.387(7) .
C22 H22 0.9500 .
C23 C24 1.380(8) .
C23 H23 0.9500 .
C24 C25 1.370(8) .
C24 H24 0.9500 .
C25 C26 1.386(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.384(6) .
C27 C28 1.386(7) .
C28 C29 1.391(6) .
C28 H28 0.9500 .
C29 C30 1.380(8) .
C29 H29 0.9500 .
C30 C31 1.376(8) .
C30 H30 0.9500 .
C31 C32 1.390(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C34 C35 1.380(6) .
C34 H34 0.9500 .
C35 C36 1.406(6) .
C35 C37 1.486(6) .
C36 C43 1.474(6) .
C37 C38 1.385(7) .
C37 C42 1.390(6) .
C38 C39 1.399(6) .
C38 H38 0.9500 .
C39 C40 1.385(8) .
C39 H39 0.9500 .
C40 C41 1.378(8) .
C40 H40 0.9500 .
C41 C42 1.392(6) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.398(6) .
C43 C44 1.400(6) .
C44 C45 1.390(6) .
C44 H44 0.9500 .
C45 C46 1.379(7) .
C45 H45 0.9500 .
C46 C47 1.382(7) .
C46 H46 0.9500 .
C47 C48 1.382(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 Cl5 1.736(5) .
C49 Cl4 1.748(6) .
C49 Cl6 1.750(6) .
C49 H49 1.0000 .
C50 Cl2A 1.479(11) .
C50 Cl2B 1.543(12) .
C50 Cl3 1.723(9) .
C50 Cl1 1.723(8) .
C50 Cl3B 1.858(13) .
C50 Cl3A 2.041(12) .
C50 Cl2 2.067(11) .
C50 H50 1.0000 .
Cl3A Cl3A 1.803(13) 2_656
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_4
N1 Cu1 Cu2 N5 84.84(14) . .
S3 Cu1 Cu2 N5 -37.25(10) . .
S2 Cu1 Cu2 N5 -157.58(11) . .
Cu3 Cu1 Cu2 N5 165.85(10) . .
Cu3 Cu1 Cu2 N5 -86.22(10) 2_567 .
N1 Cu1 Cu2 S2 -142.89(11) . 2_567
S3 Cu1 Cu2 S2 95.01(5) . 2_567
S2 Cu1 Cu2 S2 -25.31(9) . 2_567
Cu3 Cu1 Cu2 S2 -61.89(5) . 2_567
Cu3 Cu1 Cu2 S2 46.05(5) 2_567 2_567
N1 Cu1 Cu2 S1 -37.30(10) . .
S3 Cu1 Cu2 S1 -159.39(4) . .
S2 Cu1 Cu2 S1 80.29(6) . .
Cu3 Cu1 Cu2 S1 43.71(3) . .
Cu3 Cu1 Cu2 S1 151.64(3) 2_567 .
N1 Cu1 Cu2 Cu3 171.06(10) . 2_567
S3 Cu1 Cu2 Cu3 48.97(3) . 2_567
S2 Cu1 Cu2 Cu3 -71.36(5) . 2_567
Cu3 Cu1 Cu2 Cu3 -107.93(2) . 2_567
N1 Cu1 Cu3 N3 -65.56(14) . .
S3 Cu1 Cu3 N3 166.07(11) . .
S2 Cu1 Cu3 N3 44.70(10) . .
Cu2 Cu1 Cu3 N3 -159.17(10) . .
Cu3 Cu1 Cu3 N3 149.24(10) 2_567 .
N1 Cu1 Cu3 S3 160.38(11) . 2_567
S3 Cu1 Cu3 S3 32.01(8) . 2_567
S2 Cu1 Cu3 S3 -89.36(5) . 2_567
Cu2 Cu1 Cu3 S3 66.77(4) . 2_567
Cu3 Cu1 Cu3 S3 15.18(4) 2_567 2_567
N1 Cu1 Cu3 S1 50.45(10) . .
S3 Cu1 Cu3 S1 -77.92(6) . .
S2 Cu1 Cu3 S1 160.71(4) . .
Cu2 Cu1 Cu3 S1 -43.17(3) . .
Cu3 Cu1 Cu3 S1 -94.75(3) 2_567 .
N1 Cu1 Cu3 Cu2 -156.28(10) . 2_567
S3 Cu1 Cu3 Cu2 75.35(5) . 2_567
S2 Cu1 Cu3 Cu2 -46.02(3) . 2_567
Cu2 Cu1 Cu3 Cu2 110.103(19) . 2_567
Cu3 Cu1 Cu3 Cu2 58.517(17) 2_567 2_567
N1 Cu1 Cu3 Cu1 145.20(10) . 2_567
S3 Cu1 Cu3 Cu1 16.83(5) . 2_567
S2 Cu1 Cu3 Cu1 -104.54(3) . 2_567
Cu2 Cu1 Cu3 Cu1 51.586(15) . 2_567
Cu3 Cu1 Cu3 Cu1 0.0 2_567 2_567
N5 Cu2 S1 C1 -30.06(18) . .
S2 Cu2 S1 C1 179.33(14) 2_567 .
Cu3 Cu2 S1 C1 83.25(14) 2_567 .
Cu1 Cu2 S1 C1 49.52(13) . .
N5 Cu2 S1 Cu3 -135.86(12) . .
S2 Cu2 S1 Cu3 73.53(5) 2_567 .
Cu3 Cu2 S1 Cu3 -22.55(6) 2_567 .
Cu1 Cu2 S1 Cu3 -56.27(3) . .
N3 Cu3 S1 C1 20.97(18) . .
S3 Cu3 S1 C1 175.58(14) 2_567 .
Cu2 Cu3 S1 C1 -86.96(14) 2_567 .
Cu1 Cu3 S1 C1 -53.92(14) . .
Cu1 Cu3 S1 C1 -140.41(14) 2_567 .
N3 Cu3 S1 Cu2 131.04(11) . .
S3 Cu3 S1 Cu2 -74.36(5) 2_567 .
Cu2 Cu3 S1 Cu2 23.10(6) 2_567 .
Cu1 Cu3 S1 Cu2 56.14(3) . .
Cu1 Cu3 S1 Cu2 -30.34(3) 2_567 .
N1 Cu1 S2 C17 22.45(18) . .
S3 Cu1 S2 C17 167.22(14) . .
Cu2 Cu1 S2 C17 -89.28(14) . .
Cu3 Cu1 S2 C17 -54.22(14) . .
Cu3 Cu1 S2 C17 -142.98(14) 2_567 .
N1 Cu1 S2 Cu2 130.17(11) . 2_567
S3 Cu1 S2 Cu2 -85.05(5) . 2_567
Cu2 Cu1 S2 Cu2 18.44(7) . 2_567
Cu3 Cu1 S2 Cu2 53.50(3) . 2_567
Cu3 Cu1 S2 Cu2 -35.26(4) 2_567 2_567
N1 Cu1 S3 C33 -32.36(18) . .
S2 Cu1 S3 C33 -172.37(14) . .
Cu2 Cu1 S3 C33 49.19(14) . .
Cu3 Cu1 S3 C33 82.69(15) . .
Cu3 Cu1 S3 C33 105.52(14) 2_567 .
N1 Cu1 S3 Cu3 -137.87(12) . 2_567
S2 Cu1 S3 Cu3 82.11(5) . 2_567
Cu2 Cu1 S3 Cu3 -56.32(3) . 2_567
Cu3 Cu1 S3 Cu3 -22.82(6) . 2_567
S3 Cu1 N1 C2 -89.2(3) . .
S2 Cu1 N1 C2 55.4(4) . .
Cu2 Cu1 N1 C2 -162.4(3) . .
Cu3 Cu1 N1 C2 128.3(3) . .
Cu3 Cu1 N1 C2 -149.6(3) 2_567 .
S3 Cu1 N1 C1 94.7(3) . .
S2 Cu1 N1 C1 -120.6(3) . .
Cu2 Cu1 N1 C1 21.6(3) . .
Cu3 Cu1 N1 C1 -47.7(3) . .
Cu3 Cu1 N1 C1 34.4(4) 2_567 .
S3 Cu3 N3 C18 -80.3(3) 2_567 .
S1 Cu3 N3 C18 71.3(3) . .
Cu2 Cu3 N3 C18 -154.4(3) 2_567 .
Cu1 Cu3 N3 C18 139.9(3) . .
Cu1 Cu3 N3 C18 -145.6(3) 2_567 .
S3 Cu3 N3 C17 110.3(3) 2_567 .
S1 Cu3 N3 C17 -98.1(3) . .
Cu2 Cu3 N3 C17 36.2(3) 2_567 .
Cu1 Cu3 N3 C17 -29.5(3) . .
Cu1 Cu3 N3 C17 45.0(4) 2_567 .
S2 Cu2 N5 C34 60.0(4) 2_567 .
S1 Cu2 N5 C34 -88.3(3) . .
Cu3 Cu2 N5 C34 136.8(3) 2_567 .
Cu1 Cu2 N5 C34 -159.2(3) . .
S2 Cu2 N5 C33 -121.5(3) 2_567 .
S1 Cu2 N5 C33 90.2(3) . .
Cu3 Cu2 N5 C33 -44.7(3) 2_567 .
Cu1 Cu2 N5 C33 19.3(3) . .
C4 N2 C1 N1 -8.9(6) . .
C4 N2 C1 S1 168.4(3) . .
C2 N1 C1 N2 14.7(6) . .
Cu1 N1 C1 N2 -168.9(3) . .
C2 N1 C1 S1 -162.7(3) . .
Cu1 N1 C1 S1 13.8(4) . .
Cu2 S1 C1 N2 126.4(3) . .
Cu3 S1 C1 N2 -134.3(3) . .
Cu2 S1 C1 N1 -56.1(3) . .
Cu3 S1 C1 N1 43.3(3) . .
C1 N1 C2 C3 -5.5(6) . .
Cu1 N1 C2 C3 178.3(3) . .
N1 C2 C3 C4 -8.0(6) . .
N1 C2 C3 C5 169.0(4) . .
C1 N2 C4 C3 -6.3(6) . .
C1 N2 C4 C11 172.7(3) . .
C2 C3 C4 N2 14.0(6) . .
C5 C3 C4 N2 -162.8(4) . .
C2 C3 C4 C11 -164.9(4) . .
C5 C3 C4 C11 18.3(6) . .
C2 C3 C5 C6 42.8(6) . .
C4 C3 C5 C6 -140.5(4) . .
C2 C3 C5 C10 -132.0(4) . .
C4 C3 C5 C10 44.8(6) . .
C10 C5 C6 C7 2.3(7) . .
C3 C5 C6 C7 -172.6(4) . .
C5 C6 C7 C8 -1.5(7) . .
C6 C7 C8 C9 0.2(8) . .
C7 C8 C9 C10 0.4(8) . .
C8 C9 C10 C5 0.4(7) . .
C6 C5 C10 C9 -1.7(7) . .
C3 C5 C10 C9 173.1(4) . .
N2 C4 C11 C16 30.4(6) . .
C3 C4 C11 C16 -150.7(4) . .
N2 C4 C11 C12 -146.2(4) . .
C3 C4 C11 C12 32.7(6) . .
C16 C11 C12 C13 0.2(7) . .
C4 C11 C12 C13 176.9(4) . .
C11 C12 C13 C14 1.1(7) . .
C12 C13 C14 C15 -1.3(8) . .
C13 C14 C15 C16 0.2(9) . .
C12 C11 C16 C15 -1.3(7) . .
C4 C11 C16 C15 -177.9(4) . .
C14 C15 C16 C11 1.1(8) . .
C20 N4 C17 N3 1.0(6) . .
C20 N4 C17 S2 -179.1(3) . .
C18 N3 C17 N4 0.1(6) . .
Cu3 N3 C17 N4 170.1(3) . .
C18 N3 C17 S2 -179.8(3) . .
Cu3 N3 C17 S2 -9.8(4) . .
Cu2 S2 C17 N4 148.3(3) 2_567 .
Cu1 S2 C17 N4 -122.5(3) . .
Cu2 S2 C17 N3 -31.7(3) 2_567 .
Cu1 S2 C17 N3 57.5(3) . .
C17 N3 C18 C19 -0.1(6) . .
Cu3 N3 C18 C19 -169.9(3) . .
N3 C18 C19 C20 -0.9(6) . .
N3 C18 C19 C21 176.3(4) . .
C17 N4 C20 C19 -2.1(6) . .
C17 N4 C20 C27 176.4(4) . .
C18 C19 C20 N4 2.1(6) . .
C21 C19 C20 N4 -174.9(4) . .
C18 C19 C20 C27 -176.3(4) . .
C21 C19 C20 C27 6.7(7) . .
C18 C19 C21 C22 -129.0(5) . .
C20 C19 C21 C22 47.9(6) . .
C18 C19 C21 C26 45.7(6) . .
C20 C19 C21 C26 -137.4(5) . .
C26 C21 C22 C23 -1.2(7) . .
C19 C21 C22 C23 173.5(4) . .
C21 C22 C23 C24 0.6(8) . .
C22 C23 C24 C25 0.3(8) . .
C23 C24 C25 C26 -0.6(8) . .
C24 C25 C26 C21 0.0(8) . .
C22 C21 C26 C25 0.9(7) . .
C19 C21 C26 C25 -173.8(4) . .
N4 C20 C27 C32 -126.4(5) . .
C19 C20 C27 C32 52.1(6) . .
N4 C20 C27 C28 51.4(6) . .
C19 C20 C27 C28 -130.1(5) . .
C32 C27 C28 C29 -0.4(7) . .
C20 C27 C28 C29 -178.2(4) . .
C27 C28 C29 C30 1.9(7) . .
C28 C29 C30 C31 -1.4(8) . .
C29 C30 C31 C32 -0.6(8) . .
C28 C27 C32 C31 -1.6(7) . .
C20 C27 C32 C31 176.2(5) . .
C30 C31 C32 C27 2.1(8) . .
C36 N6 C33 N5 -8.6(6) . .
C36 N6 C33 S3 170.2(3) . .
C34 N5 C33 N6 14.7(6) . .
Cu2 N5 C33 N6 -164.0(3) . .
C34 N5 C33 S3 -164.2(3) . .
Cu2 N5 C33 S3 17.2(4) . .
Cu1 S3 C33 N6 122.9(3) . .
Cu3 S3 C33 N6 -148.5(3) 2_567 .
Cu1 S3 C33 N5 -58.2(3) . .
Cu3 S3 C33 N5 30.4(3) 2_567 .
C33 N5 C34 C35 -5.2(6) . .
Cu2 N5 C34 C35 173.3(3) . .
N5 C34 C35 C36 -9.0(6) . .
N5 C34 C35 C37 166.9(4) . .
C33 N6 C36 C35 -7.1(6) . .
C33 N6 C36 C43 170.7(4) . .
C34 C35 C36 N6 15.2(6) . .
C37 C35 C36 N6 -160.4(4) . .
C34 C35 C36 C43 -162.4(4) . .
C37 C35 C36 C43 22.0(7) . .
C34 C35 C37 C38 40.5(6) . .
C36 C35 C37 C38 -144.1(5) . .
C34 C35 C37 C42 -133.6(4) . .
C36 C35 C37 C42 41.9(6) . .
C42 C37 C38 C39 -0.7(7) . .
C35 C37 C38 C39 -174.7(4) . .
C37 C38 C39 C40 1.2(8) . .
C38 C39 C40 C41 -0.9(8) . .
C39 C40 C41 C42 0.1(8) . .
C38 C37 C42 C41 -0.1(7) . .
C35 C37 C42 C41 174.1(4) . .
C40 C41 C42 C37 0.4(7) . .
N6 C36 C43 C48 27.6(6) . .
C35 C36 C43 C48 -154.7(4) . .
N6 C36 C43 C44 -146.9(4) . .
C35 C36 C43 C44 30.8(6) . .
C48 C43 C44 C45 -0.9(6) . .
C36 C43 C44 C45 173.7(4) . .
C43 C44 C45 C46 0.5(7) . .
C44 C45 C46 C47 0.5(7) . .
C45 C46 C47 C48 -1.1(7) . .
C46 C47 C48 C43 0.7(7) . .
C44 C43 C48 C47 0.3(7) . .
C36 C43 C48 C47 -174.4(4) . .
Cl2A C50 Cl3A Cl3A 25(7) . 2_656
Cl2B C50 Cl3A Cl3A 13(7) . 2_656
Cl3 C50 Cl3A Cl3A 30(7) . 2_656
Cl1 C50 Cl3A Cl3A 148(7) . 2_656
Cl3B C50 Cl3A Cl3A 35(6) . 2_656
Cl2 C50 Cl3A Cl3A -2(7) . 2_656
