#------------------------------------------------------------------------------
#$Date: 2021-03-03 09:10:58 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262380 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022339
loop_
_publ_author_name
'Gizatullin, Amir'
'Becker, Jonathan'
'Islamov, Daut'
'Serov, Nikita'
'Schindler, Siegfried'
'Klimovitskii, Alexander'
'Shtyrlin, Valery'
_publ_section_title
;
 Synthesis and structure of a complex of copper(I) with L-cysteine and
 chloride ions containing Cu12S6 nanoclusters
;
_journal_coeditor_code           HB7953
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              324
_journal_page_last               330
_journal_paper_doi               10.1107/S2056989021002012
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Cu32 Cl32 (C3 H6 N O2 S)12], 2.68H 1.97O'
_chemical_formula_moiety         'C36 H72 Cl32 Cu32 N12 O24 S12, 2.68H 1.97O'
_chemical_formula_sum            'C36 H74.68 Cl32 Cu32 N12 O25.97 S12'
_chemical_formula_weight         4643.74
_chemical_name_systematic
'Poly[[tetra-μ₃-chlorido-deca-μ₂-chlorido-dichloridohexakis(μ₄-L-cysteinato)hexadecacopper] polyhydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.3964(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.4665(14)
_cell_length_b                   22.1299(11)
_cell_length_c                   28.9371(14)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.28
_cell_volume                     18712.6(16)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2015 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189540
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.394
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    4.176
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8986
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.738
_refine_ls_abs_structure_details
;
Flack x determined using 10959 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.030(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1568
_refine_ls_number_reflns         33050
_refine_ls_number_restraints     1778
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0624P)²+8.4715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                26149
_reflns_number_total             33050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7953sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2022339
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.315
_shelx_estimated_absorpt_t_max   0.619
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.23519(5) 0.31230(6) 0.54032(5) 0.0579(4) Uani d 1 . .
Cu Cu2 0.20172(5) 0.44258(8) 0.54083(5) 0.0691(5) Uani d 1 . .
Cu Cu3 0.26766(5) 0.41381(6) 0.47398(5) 0.0672(5) Uani d 1 . .
Cu Cu4 0.17391(5) 0.36921(6) 0.46655(5) 0.0559(4) Uani d 1 . .
Cu Cu5 0.21846(5) 0.58001(6) 0.51074(5) 0.0567(4) Uani d 1 . .
Cu Cu6 0.13091(5) 0.53887(6) 0.51306(6) 0.0630(5) Uani d 1 . .
Cu Cu7 0.09631(5) 0.44665(8) 0.42588(6) 0.0798(5) Uani d 1 . .
Cu Cu8 0.10651(7) 0.57526(9) 0.40780(7) 0.0977(7) Uani d 1 . .
Cu Cu9 0.02387(5) 0.54135(7) 0.45601(6) 0.0745(5) Uani d 1 . .
Cu Cu10 0.20700(6) 0.61803(6) 0.41657(6) 0.0698(5) Uani d 1 . .
Cu Cu11 0.28239(5) 0.67012(6) 0.48669(5) 0.0626(5) Uani d 1 . .
Cu Cu12 0.28192(5) 0.54007(6) 0.45474(5) 0.0614(4) Uani d 1 . .
Cu Cu13 0.17952(6) 0.53201(8) 0.33686(5) 0.0785(5) Uani d 1 . .
Cu Cu14 0.15793(5) 0.40690(7) 0.36370(5) 0.0695(5) Uani d 1 . .
Cu Cu15 0.25597(7) 0.45178(6) 0.37674(6) 0.0824(6) Uani d 1 . .
Cu Cu16 0.20923(6) 0.43008(6) 0.27659(5) 0.0651(5) Uani d 1 . .
Cl Cl17 0.22173(9) 0.37582(11) 0.19939(9) 0.0545(7) Uani d 1 . .
Cl Cl18 0.34231(11) 0.45854(12) 0.21509(10) 0.0665(8) Uani d 1 . .
Cl Cl19 0.33498(9) 0.28328(11) 0.24565(9) 0.0570(7) Uani d 1 . .
Cl Cl20 0.19600(9) 0.48492(10) 0.00147(9) 0.0517(7) Uani d 1 . .
Cl Cl21 0.40264(9) 0.49108(12) 0.11204(9) 0.0552(7) Uani d 1 . .
Cl Cl22 0.32955(9) 0.54141(10) 0.00565(9) 0.0505(6) Uani d 1 . .
Cl Cl23 0.27217(9) 0.44123(11) -0.09437(9) 0.0510(6) Uani d 1 . .
Cl Cl24 0.48113(8) 0.37736(11) 0.06546(9) 0.0475(6) Uani d 1 . .
Cl Cl25 0.44196(8) 0.25954(10) -0.03622(9) 0.0457(6) Uani d 1 . .
Cl Cl26 0.31903(10) 0.28123(11) -0.09826(9) 0.0569(7) Uani d 1 . .
Cl Cl27 0.46038(9) 0.20465(13) 0.09290(11) 0.0633(8) Uani d 1 . .
Cl Cl28 0.15872(11) 0.35724(12) 0.07666(11) 0.0684(8) Uani d 1 . .
Cl Cl29 0.36295(11) 0.16125(14) 0.15790(12) 0.0724(9) Uani d 1 . .
Cl Cl30 0.16584(9) 0.20464(11) 0.03029(10) 0.0576(7) Uani d 1 . .
Cl Cl31 0.26426(9) 0.09887(10) 0.07751(9) 0.0544(7) Uani d 1 . .
Cl Cl32 0.24954(9) 0.15419(10) -0.05720(9) 0.0499(7) Uani d 1 . .
Cu Cu17 0.29960(5) 0.37517(6) 0.23092(5) 0.0575(4) Uani d 1 . .
Cu Cu18 0.34600(5) 0.40742(6) 0.14677(5) 0.0554(4) Uani d 1 . .
Cu Cu19 0.32706(5) 0.27978(6) 0.16614(5) 0.0544(4) Uani d 1 . .
Cu Cu20 0.25792(4) 0.35959(5) 0.13493(4) 0.0491(4) Uani d 1 . .
Cu Cu21 0.34111(5) 0.45217(6) 0.05047(5) 0.0597(5) Uani d 1 . .
Cu Cu22 0.40555(4) 0.36029(5) 0.07127(4) 0.0449(4) Uani d 1 . .
Cu Cu23 0.38409(5) 0.23608(6) 0.09839(5) 0.0588(4) Uani d 1 . .
Cu Cu24 0.27759(5) 0.23655(6) -0.01539(6) 0.0726(5) Uani d 1 . .
Cu Cu25 0.21648(5) 0.28572(6) 0.05507(5) 0.0591(4) Uani d 1 . .
Cu Cu26 0.47292(4) 0.27944(6) 0.04148(5) 0.0530(4) Uani d 1 . .
Cu Cu27 0.24038(5) 0.40504(5) 0.03107(5) 0.0531(4) Uani d 1 . .
Cu Cu28 0.26203(5) 0.50137(6) -0.02970(5) 0.0547(4) Uani d 1 . .
Cu Cu29 0.29722(5) 0.37054(8) -0.03934(5) 0.0725(5) Uani d 1 . .
Cu Cu30 0.37891(4) 0.28444(5) -0.00011(5) 0.0526(4) Uani d 1 . .
Cu Cu31 0.29053(5) 0.19625(5) 0.07819(5) 0.0558(4) Uani d 1 . .
Cu Cu32 0.21772(5) 0.13500(6) 0.01025(5) 0.0584(4) Uani d 1 . .
Cl Cl1 0.21146(14) 0.37186(13) 0.59869(11) 0.0872(11) Uani d 1 . .
Cl Cl2 0.17357(9) 0.26957(10) 0.49121(10) 0.0506(7) Uani d 1 . .
Cl Cl3 0.30254(9) 0.33463(13) 0.51603(12) 0.0676(8) Uani d 1 . .
Cl Cl4 0.25123(12) 0.65910(13) 0.55372(10) 0.0698(9) Uani d 1 . .
Cl Cl5 0.16698(12) 0.54014(15) 0.59363(11) 0.0775(9) Uani d 1 . .
Cl Cl6 0.24411(10) 0.71154(11) 0.41794(10) 0.0596(7) Uani d 1 . .
Cl Cl7 0.05734(10) 0.56982(13) 0.52772(12) 0.0727(9) Uani d 1 . .
Cl Cl8 0.34112(11) 0.60748(13) 0.47090(12) 0.0725(9) Uani d 1 . .
Cl Cl9 0.03342(11) 0.60746(15) 0.39359(13) 0.0813(10) Uani d 1 . .
Cl Cl10 0.01797(10) 0.44353(12) 0.42994(12) 0.0674(8) Uani d 1 . .
Cl Cl11 0.09607(10) 0.32954(13) 0.39005(11) 0.0674(8) Uani d 1 . .
Cl Cl12 0.19252(11) 0.52940(12) 0.26019(10) 0.0651(8) Uani d 1 . .
Cl Cl13 0.14881(11) 0.37007(14) 0.28865(10) 0.0691(8) Uani d 1 . .
Cl Cl14 0.28293(10) 0.40796(12) 0.31312(9) 0.0584(7) Uani d 1 . .
Cl Cl15 0.34099(11) 0.44163(14) 0.43265(11) 0.0729(8) Uani d 1 . .
Cl Cl16 0.14480(14) 0.65016(15) 0.33655(12) 0.0871(11) Uani d 1 . .
S S1_1 0.1561(9) 0.6131(9) 0.4672(12) 0.052(3) Uani d 0.658(9) A 1
O O1_1 0.0759(5) 0.8191(6) 0.4557(6) 0.113(5) Uani d 0.658(9) A 1
O O2_1 0.0863(8) 0.7659(9) 0.5246(7) 0.118(5) Uani d 0.658(9) A 1
N N1_1 0.1252(7) 0.7406(8) 0.4156(6) 0.111(6) Uani d 0.658(9) A 1
H H1A_1 0.151161 0.719806 0.412019 0.166 Uiso calc 0.658(9) A 1
H H1B_1 0.131609 0.780828 0.417792 0.166 Uiso calc 0.658(9) A 1
H H1C_1 0.103787 0.733853 0.390538 0.166 Uiso calc 0.658(9) A 1
C C1_1 0.1448(12) 0.6878(13) 0.4909(10) 0.070(4) Uani d 0.658(9) A 1
H H1D_1 0.136453 0.683168 0.522750 0.084 Uiso calc 0.658(9) A 1
H H1E_1 0.172790 0.712814 0.492789 0.084 Uiso calc 0.658(9) A 1
C C2_1 0.1065(7) 0.7191(7) 0.4607(6) 0.080(4) Uani d 0.658(9) A 1
H H2_1 0.081462 0.689175 0.451812 0.096 Uiso calc 0.658(9) A 1
C C3_1 0.0861(7) 0.7744(8) 0.4811(7) 0.090(4) Uani d 0.658(9) A 1
S S1A_1 0.1520(18) 0.6071(19) 0.464(2) 0.059(5) Uani d 0.342(9) A 2
O O1A_1 0.0945(11) 0.8049(13) 0.5349(12) 0.105(7) Uani d 0.342(9) A 2
O O2A_1 0.1397(11) 0.7542(13) 0.5775(12) 0.101(8) Uani d 0.342(9) A 2
N N1A_1 0.0682(12) 0.7037(16) 0.4767(13) 0.103(7) Uani d 0.342(9) A 2
H H1AA_1 0.061418 0.664940 0.467933 0.154 Uiso calc 0.342(9) A 2
H H1AB_1 0.071144 0.726452 0.451103 0.154 Uiso calc 0.342(9) A 2
H H1AC_1 0.045293 0.718996 0.491569 0.154 Uiso calc 0.342(9) A 2
C C1A_1 0.140(2) 0.685(3) 0.483(2) 0.070(4) Uani d 0.342(9) A 2
H H1BA_1 0.169334 0.700592 0.498029 0.084 Uiso calc 0.342(9) A 2
H H1BB_1 0.132959 0.708072 0.453391 0.084 Uiso calc 0.342(9) A 2
C C2A_1 0.1108(13) 0.7049(16) 0.5080(15) 0.080(4) Uani d 0.342(9) A 2
H H2A_1 0.107182 0.669949 0.529161 0.096 Uiso calc 0.342(9) A 2
C C3A_1 0.1142(19) 0.759(2) 0.542(2) 0.089(5) Uani d 0.342(9) A 2
S S1_2 0.26016(10) 0.49555(12) 0.51876(9) 0.0543(7) Uani d 1 . .
O O1_2 0.3397(6) 0.4979(8) 0.6846(5) 0.194(7) Uani d 1 . .
O O2_2 0.3717(6) 0.4512(8) 0.6279(5) 0.207(7) Uani d 1 . .
N N1_2 0.2702(5) 0.5443(6) 0.6317(5) 0.134(5) Uani d 1 . .
H H1A_2 0.283616 0.579645 0.624647 0.202 Uiso calc 1 . .
H H1B_2 0.271827 0.540574 0.663135 0.202 Uiso calc 1 . .
H H1C_2 0.240393 0.544265 0.618745 0.202 Uiso calc 1 . .
C C1_2 0.3100(4) 0.4995(7) 0.5638(4) 0.087(3) Uani d 1 . .
H H1AA_2 0.332332 0.467894 0.557937 0.104 Uiso calc 1 . .
H H1AB_2 0.325032 0.539330 0.562332 0.104 Uiso calc 1 . .
C C2_2 0.2956(5) 0.4905(7) 0.6119(4) 0.113(4) Uani d 1 . .
H H2_2 0.274803 0.454690 0.610315 0.136 Uiso calc 1 . .
C C3_2 0.3374(6) 0.4757(9) 0.6452(5) 0.139(5) Uani d 1 . .
S S1_3 0.13160(9) 0.43683(12) 0.49842(10) 0.0559(8) Uani d 1 . .
O O1_3 0.0699(3) 0.3400(3) 0.6162(3) 0.064(2) Uani d 1 . .
O O2_3 0.0193(3) 0.2967(3) 0.5619(3) 0.062(2) Uani d 1 . .
N N1_3 0.0668(3) 0.3145(4) 0.4932(3) 0.060(2) Uani d 1 . .
H H1A_3 0.052131 0.343936 0.475120 0.091 Uiso calc 1 . .
H H1B_3 0.046652 0.284637 0.497854 0.091 Uiso calc 1 . .
H H1C_3 0.089799 0.298864 0.478603 0.091 Uiso calc 1 . .
C C1_3 0.0914(4) 0.4085(4) 0.5362(4) 0.058(3) Uani d 1 . .
H H1D_3 0.100998 0.423664 0.568113 0.069 Uiso calc 1 . .
H H1DE_3 0.060896 0.425945 0.525503 0.069 Uiso calc 1 . .
C C2_3 0.0863(3) 0.3404(4) 0.5387(3) 0.054(3) Uani d 1 . .
H H2_3 0.117107 0.322164 0.548152 0.064 Uiso calc 1 . .
C C3_3 0.0555(3) 0.3246(4) 0.5750(4) 0.053(3) Uani d 1 . .
S S1_4 0.24826(10) 0.55195(11) 0.38094(10) 0.0555(8) Uani d 1 . .
O O1_4 0.3746(4) 0.5903(4) 0.2768(4) 0.099(3) Uani d 1 . .
O O2_4 0.3076(4) 0.6387(5) 0.2617(3) 0.100(3) Uani d 1 . .
N N1_4 0.3531(4) 0.5391(5) 0.3535(3) 0.086(3) Uani d 1 . .
H H1A_4 0.365353 0.506414 0.340640 0.128 Uiso calc 1 . .
H H1B_4 0.342295 0.527912 0.380334 0.128 Uiso calc 1 . .
H H1C_4 0.375056 0.567934 0.360014 0.128 Uiso calc 1 . .
C C1_4 0.2815(4) 0.5998(4) 0.3464(4) 0.070(4) Uani d 1 . .
H H1AA_4 0.260230 0.623059 0.323806 0.085 Uiso calc 1 . .
H H1AB_4 0.299331 0.629054 0.367322 0.085 Uiso calc 1 . .
C C2_4 0.3144(4) 0.5642(5) 0.3198(4) 0.076(4) Uani d 1 . .
H H2_4 0.297116 0.529201 0.304379 0.091 Uiso calc 1 . .
C C3_4 0.3353(5) 0.5980(6) 0.2830(5) 0.085(4) Uani d 1 . .
S S1_5 0.2212(13) 0.3822(12) 0.4101(14) 0.042(3) Uani d 0.549(19) A 1
O O1_5 0.3101(6) 0.2390(8) 0.3591(7) 0.065(4) Uani d 0.549(19) A 1
O O2_5 0.2538(7) 0.1796(7) 0.3275(7) 0.070(4) Uani d 0.549(19) A 1
N N1_5 0.1852(7) 0.2529(8) 0.3495(9) 0.070(5) Uani d 0.549(19) A 1
H H1A_5 0.179836 0.233180 0.375827 0.105 Uiso calc 0.549(19) A 1
H H1B_5 0.181330 0.226863 0.324919 0.105 Uiso calc 0.549(19) A 1
H H1C_5 0.165145 0.284184 0.343973 0.105 Uiso calc 0.549(19) A 1
C C1_5 0.2459(11) 0.3084(13) 0.4011(10) 0.048(4) Uani d 0.549(19) A 1
H H1AA_5 0.279575 0.312745 0.406670 0.058 Uiso calc 0.549(19) A 1
H H1AB_5 0.237115 0.281074 0.425576 0.058 Uiso calc 0.549(19) A 1
C C2_5 0.2343(7) 0.2773(8) 0.3556(7) 0.053(3) Uani d 0.549(19) A 1
H H2_5 0.236155 0.308172 0.330686 0.063 Uiso calc 0.549(19) A 1
C C3_5 0.2687(7) 0.2277(8) 0.3484(9) 0.056(4) Uani d 0.549(19) A 1
S S1A_5 0.2191(17) 0.3740(15) 0.4142(18) 0.047(4) Uani d 0.451(19) A 2
O O1A_5 0.2899(9) 0.2343(11) 0.3394(8) 0.062(5) Uani d 0.451(19) A 2
O O2A_5 0.2275(9) 0.1722(9) 0.3300(8) 0.067(5) Uani d 0.451(19) A 2
N N1A_5 0.1740(8) 0.2498(11) 0.3727(9) 0.065(5) Uani d 0.451(19) A 2
H H1A1_5 0.150234 0.250176 0.349289 0.097 Uiso calc 0.451(19) A 2
H H1A2_5 0.167656 0.274871 0.395968 0.097 Uiso calc 0.451(19) A 2
H H1A3_5 0.178272 0.211565 0.384006 0.097 Uiso calc 0.451(19) A 2
C C1A_5 0.2514(16) 0.3002(19) 0.4055(15) 0.055(4) Uani d 0.451(19) A 2
H H1AC_5 0.282546 0.307891 0.397360 0.066 Uiso calc 0.451(19) A 2
H H1AD_5 0.253385 0.273703 0.433267 0.066 Uiso calc 0.451(19) A 2
C C2A_5 0.2129(12) 0.2691(12) 0.3560(11) 0.058(4) Uani d 0.451(19) A 2
H H2A_5 0.205748 0.299946 0.330870 0.070 Uiso calc 0.451(19) A 2
C C3A_5 0.2450(11) 0.2183(12) 0.3405(11) 0.059(4) Uani d 0.451(19) A 2
S S1_6 0.11738(19) 0.49435(19) 0.36352(19) 0.0583(11) Uani d 0.826(8) A 1
O O1_6 0.0079(5) 0.5202(8) 0.2134(5) 0.140(5) Uani d 0.826(8) A 1
O O2_6 0.0236(6) 0.4271(7) 0.2359(6) 0.157(6) Uani d 0.826(8) A 1
N N1_6 0.0591(6) 0.5742(6) 0.2781(6) 0.118(5) Uani d 0.826(8) A 1
H H1A_6 0.028620 0.579676 0.279043 0.176 Uiso calc 0.826(8) A 1
H H1B_6 0.067484 0.593466 0.252741 0.176 Uiso calc 0.826(8) A 1
H H1C_6 0.075139 0.589663 0.304429 0.176 Uiso calc 0.826(8) A 1
C C1_6 0.0642(5) 0.4796(8) 0.3219(5) 0.092(3) Uani d 0.826(8) A 1
H H1D_6 0.058696 0.435578 0.319164 0.110 Uiso calc 0.826(8) A 1
H H1E_6 0.037551 0.498417 0.333876 0.110 Uiso calc 0.826(8) A 1
C C2_6 0.0694(6) 0.5054(7) 0.2748(5) 0.109(4) Uani d 0.826(8) A 1
H H2_6 0.100328 0.497319 0.265367 0.131 Uiso calc 0.826(8) A 1
C C3_6 0.0289(7) 0.4819(6) 0.2374(7) 0.125(5) Uani d 0.826(8) A 1
O O3_6 0.0965(9) 0.5789(13) 0.1979(8) 0.174(11) Uani d 0.63(3) B 1
O O4_6 0.1142(9) 0.4710(12) 0.1799(9) 0.126(15) Uani d 0.34(2) C 1
H H4A_6 0.104(3) 0.457(2) 0.2032(15) 0.189 Uiso d 0.34(2) C 1
H H4B_6 0.119(4) 0.5077(14) 0.186(3) 0.189 Uiso d 0.34(2) C 1
S S1A_6 0.1183(9) 0.4940(7) 0.3643(9) 0.076(5) Uani d 0.174(8) A 2
O O1A_6 -0.0009(18) 0.566(3) 0.253(2) 0.131(9) Uani d 0.174(8) A 2
O O2A_6 0.0670(19) 0.557(3) 0.230(2) 0.131(7) Uani d 0.174(8) A 2
N N1A_6 0.039(2) 0.421(2) 0.298(3) 0.115(9) Uani d 0.174(8) A 2
H H1AA_6 0.046971 0.399268 0.273729 0.172 Uiso calc 0.174(8) A 2
H H1AB_6 0.008531 0.416314 0.299682 0.172 Uiso calc 0.174(8) A 2
H H1AC_6 0.055404 0.408946 0.324933 0.172 Uiso calc 0.174(8) A 2
C C1A_6 0.1033(14) 0.491(3) 0.2993(12) 0.093(4) Uani d 0.174(8) A 2
H H1BA_6 0.115553 0.526535 0.284486 0.111 Uiso calc 0.174(8) A 2
H H1BB_6 0.116165 0.453884 0.286595 0.111 Uiso calc 0.174(8) A 2
C C2A_6 0.049(2) 0.490(2) 0.290(2) 0.108(4) Uani d 0.174(8) A 2
H H2A_6 0.040481 0.508481 0.318976 0.130 Uiso calc 0.174(8) A 2
C C3A_6 0.0366(16) 0.543(2) 0.2528(15) 0.118(5) Uani d 0.174(8) A 2
S S1_7 0.36689(8) 0.38424(10) 0.00077(8) 0.0404(6) Uani d 1 . .
O O1_7 0.4468(2) 0.4789(3) -0.1283(3) 0.0589(19) Uani d 1 . .
O O2_7 0.4529(3) 0.5238(3) -0.0570(3) 0.071(2) Uani d 1 . .
N N1_7 0.3819(3) 0.4029(4) -0.1109(3) 0.060(2) Uani d 1 . .
H H1A_7 0.378061 0.421294 -0.139249 0.091 Uiso calc 1 . .
H H1B_7 0.354802 0.386784 -0.105029 0.091 Uiso calc 1 . .
H H1C_7 0.403111 0.373007 -0.110793 0.091 Uiso calc 1 . .
C C1_7 0.4124(3) 0.4198(4) -0.0277(3) 0.043(2) Uani d 1 . .
H H1AA_7 0.427358 0.451126 -0.006499 0.051 Uiso calc 1 . .
H H1AB_7 0.435787 0.388758 -0.031710 0.051 Uiso calc 1 . .
C C2_7 0.3979(4) 0.4484(4) -0.0740(3) 0.056(3) Uani d 1 . .
H H2_7 0.371636 0.475948 -0.070501 0.067 Uiso calc 1 . .
C C3_7 0.4356(4) 0.4859(4) -0.0895(4) 0.058(3) Uani d 1 . .
S S1_8 0.23844(8) 0.32201(10) -0.01282(9) 0.0447(6) Uani d 1 . .
O O1_8 0.1102(4) 0.2923(6) -0.1457(4) 0.126(4) Uani d 1 . .
O O2_8 0.0919(4) 0.2791(7) -0.0744(4) 0.135(5) Uani d 1 . .
N N1_8 0.2039(4) 0.2799(7) -0.1205(4) 0.113(4) Uani d 1 . .
H H1A_8 0.195095 0.308718 -0.142253 0.170 Uiso calc 1 . .
H H1B_8 0.202257 0.242869 -0.134323 0.170 Uiso calc 1 . .
H H1C_8 0.233226 0.287100 -0.107569 0.170 Uiso calc 1 . .
C C1_8 0.1848(4) 0.3330(5) -0.0509(4) 0.078(4) Uani d 1 . .
H H1AA_8 0.159872 0.339170 -0.031531 0.093 Uiso calc 1 . .
H H1AB_8 0.187185 0.370161 -0.069566 0.093 Uiso calc 1 . .
C C2_8 0.1727(4) 0.2815(6) -0.0831(4) 0.084(4) Uani d 1 . .
H H2_8 0.177643 0.243402 -0.064519 0.101 Uiso calc 1 . .
C C3_8 0.1220(4) 0.2840(8) -0.1037(5) 0.097(5) Uani d 1 . .
S S1_9 0.28393(9) 0.43517(10) 0.09544(9) 0.0456(6) Uani d 1 . .
O O1_9 0.2567(3) 0.6072(3) 0.1752(3) 0.067(2) Uani d 1 . .
O O2_9 0.1845(3) 0.6009(3) 0.1452(3) 0.066(2) Uani d 1 . .
N N1_9 0.1864(3) 0.4857(3) 0.1237(3) 0.062(3) Uani d 1 . .
H H1A_9 0.177384 0.501291 0.094865 0.093 Uiso calc 1 . .
H H1B_9 0.164774 0.493925 0.142642 0.093 Uiso calc 1 . .
H H1C_9 0.189821 0.444984 0.121499 0.093 Uiso calc 1 . .
C C1_9 0.2675(4) 0.5114(4) 0.1116(3) 0.050(3) Uani d 1 . .
H H1D_9 0.295158 0.532541 0.126530 0.060 Uiso calc 1 . .
H H1DE_9 0.256105 0.533730 0.082830 0.060 Uiso calc 1 . .
C C2_9 0.2317(3) 0.5140(4) 0.1439(3) 0.053(3) Uani d 1 . .
H H2_9 0.243468 0.491512 0.172971 0.064 Uiso calc 1 . .
C C3_9 0.2233(4) 0.5788(4) 0.1571(4) 0.057(3) Uani d 1 . .
S S1_10 0.34156(9) 0.20907(10) 0.02913(9) 0.0453(6) Uani d 1 . .
O O1_10 0.3877(2) 0.0336(3) -0.0650(3) 0.0577(19) Uani d 1 . .
O O2_10 0.4188(2) 0.0312(3) 0.0089(3) 0.065(2) Uani d 1 . .
N N1_10 0.3713(3) 0.1500(3) -0.0661(3) 0.056(2) Uani d 1 . .
H H1A_10 0.392315 0.145372 -0.086286 0.083 Uiso calc 1 . .
H H1B_10 0.365034 0.189931 -0.063085 0.083 Uiso calc 1 . .
H H1C_10 0.345224 0.129913 -0.077095 0.083 Uiso calc 1 . .
C C1_10 0.3564(3) 0.1313(4) 0.0164(4) 0.049(3) Uani d 1 . .
H H1D_10 0.369984 0.111794 0.045775 0.059 Uiso calc 1 . .
H H1DE_10 0.327957 0.109160 0.005012 0.059 Uiso calc 1 . .
C C2_10 0.3901(3) 0.1250(4) -0.0198(3) 0.050(2) Uani d 1 . .
H H2_10 0.419376 0.145957 -0.008207 0.060 Uiso calc 1 . .
C C3_10 0.3996(4) 0.0576(4) -0.0274(4) 0.060(3) Uani d 1 . .
S S1_11 0.38783(9) 0.32509(11) 0.13855(9) 0.0448(6) Uani d 1 . .
O O1_11 0.5256(3) 0.3758(6) 0.2567(3) 0.105(3) Uani d 1 . .
O O2_11 0.4636(4) 0.3444(6) 0.2834(3) 0.129(4) Uani d 1 . .
N N1_11 0.4846(3) 0.4092(4) 0.1750(3) 0.065(2) Uani d 1 . .
H H1A_11 0.508989 0.386110 0.169671 0.097 Uiso calc 1 . .
H H1B_11 0.494809 0.444097 0.189389 0.097 Uiso calc 1 . .
H H1C_11 0.467496 0.418043 0.147344 0.097 Uiso calc 1 . .
C C1_11 0.4369(3) 0.3176(5) 0.1838(4) 0.060(3) Uani d 1 . .
H H1AA_11 0.427724 0.291727 0.208978 0.072 Uiso calc 1 . .
H H1AB_11 0.461595 0.296187 0.170304 0.072 Uiso calc 1 . .
C C2_11 0.4561(3) 0.3754(5) 0.2053(3) 0.064(3) Uani d 1 . .
H H2_11 0.430147 0.401846 0.211697 0.077 Uiso calc 1 . .
C C3_11 0.4854(4) 0.3628(6) 0.2501(3) 0.079(4) Uani d 1 . .
S S1_12 0.25882(9) 0.25913(10) 0.12410(9) 0.0461(6) Uani d 1 . .
O O1_12 0.1909(3) 0.1233(4) 0.2376(3) 0.084(3) Uani d 1 . .
O O2_12 0.1752(3) 0.2212(4) 0.2429(3) 0.087(3) Uani d 1 . .
N N1_12 0.2607(3) 0.1363(4) 0.1905(3) 0.066(3) Uani d 1 . .
H H1A_12 0.241493 0.111217 0.172395 0.099 Uiso calc 1 . .
H H1B_12 0.271226 0.117414 0.217684 0.099 Uiso calc 1 . .
H H1C_12 0.284796 0.146215 0.175143 0.099 Uiso calc 1 . .
C C1_12 0.2162(3) 0.2244(4) 0.1561(3) 0.053(3) Uani d 1 . .
H H1AA_12 0.194705 0.256091 0.163770 0.064 Uiso calc 1 . .
H H1AB_12 0.198493 0.194725 0.135472 0.064 Uiso calc 1 . .
C C2_12 0.2355(3) 0.1927(4) 0.2007(3) 0.054(3) Uani d 1 . .
H H2_12 0.257345 0.220635 0.219442 0.065 Uiso calc 1 . .
C C3_12 0.1972(4) 0.1767(5) 0.2292(4) 0.075(4) Uani d 1 . .
O O1_13 0.4453(3) 0.3261(4) -0.1455(3) 0.075(2) Uani d 1 . .
H H1A_13 0.4610(11) 0.302(2) -0.1292(14) 0.113 Uiso d 1 . .
H H1B_13 0.4318(11) 0.310(2) -0.1691(11) 0.113 Uiso d 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl3 Cu1 Cl1 . . 117.68(14) ?
Cl3 Cu1 Cl2 . . 122.94(12) ?
Cl1 Cu1 Cl2 . . 112.72(13) ?
Cl3 Cu1 Cl6 . 4_546 99.92(10) ?
Cl1 Cu1 Cl6 . 4_546 103.06(11) ?
Cl2 Cu1 Cl6 . 4_546 93.04(10) ?
Cl3 Cu1 Cu4 . . 99.55(9) ?
Cl1 Cu1 Cu4 . . 94.11(10) ?
Cl2 Cu1 Cu4 . . 51.07(7) ?
Cl6 Cu1 Cu4 4_546 . 144.07(9) ?
Cl3 Cu1 Cu2 . . 95.34(9) ?
Cl1 Cu1 Cu2 . . 48.02(8) ?
Cl2 Cu1 Cu2 . . 99.09(8) ?
Cl6 Cu1 Cu2 4_546 . 151.08(8) ?
Cu4 Cu1 Cu2 . . 54.66(5) ?
S1_2 Cu2 S1_3 . . 123.71(12) ?
S1_2 Cu2 Cl1 . . 122.58(15) ?
S1_3 Cu2 Cl1 . . 112.23(14) ?
S1_2 Cu2 Cu4 . . 104.48(9) ?
S1_3 Cu2 Cu4 . . 51.76(8) ?
Cl1 Cu2 Cu4 . . 99.56(10) ?
S1_2 Cu2 Cu3 . . 48.59(8) ?
S1_3 Cu2 Cu3 . . 105.17(9) ?
Cl1 Cu2 Cu3 . . 107.37(11) ?
Cu4 Cu2 Cu3 . . 61.16(5) ?
S1_2 Cu2 Cu6 . . 94.88(9) ?
S1_3 Cu2 Cu6 . . 49.06(8) ?
Cl1 Cu2 Cu6 . . 134.15(11) ?
Cu4 Cu2 Cu6 . . 94.76(6) ?
Cu3 Cu2 Cu6 . . 117.65(6) ?
S1_2 Cu2 Cu1 . . 103.43(9) ?
S1_3 Cu2 Cu1 . . 102.55(9) ?
Cl1 Cu2 Cu1 . . 49.07(8) ?
Cu4 Cu2 Cu1 . . 59.92(5) ?
Cu3 Cu2 Cu1 . . 63.67(5) ?
Cu6 Cu2 Cu1 . . 151.60(7) ?
S1_2 Cu3 S1_5 . . 128.6(7) ?
S1_2 Cu3 S1A_5 . . 130.5(10) ?
S1_2 Cu3 Cl3 . . 112.21(13) ?
S1_5 Cu3 Cl3 . . 112.2(7) ?
S1A_5 Cu3 Cl3 . . 107.6(10) ?
S1_2 Cu3 Cl15 . . 102.54(12) ?
S1_5 Cu3 Cl15 . . 98.3(9) ?
S1A_5 Cu3 Cl15 . . 102.4(11) ?
Cl3 Cu3 Cl15 . . 94.60(11) ?
S1_2 Cu3 Cu12 . . 50.35(8) ?
S1_5 Cu3 Cu12 . . 103.3(8) ?
S1A_5 Cu3 Cu12 . . 108.7(10) ?
Cl3 Cu3 Cu12 . . 140.59(10) ?
Cl15 Cu3 Cu12 . . 62.95(8) ?
S1_2 Cu3 Cu15 . . 108.40(9) ?
S1_5 Cu3 Cu15 . . 46.9(8) ?
S1A_5 Cu3 Cu15 . . 52.6(11) ?
Cl3 Cu3 Cu15 . . 136.06(11) ?
Cl15 Cu3 Cu15 . . 60.23(9) ?
Cu12 Cu3 Cu15 . . 62.43(5) ?
S1_2 Cu3 Cu4 . . 98.75(9) ?
S1_5 Cu3 Cu4 . . 50.8(9) ?
S1A_5 Cu3 Cu4 . . 46.8(11) ?
Cl3 Cu3 Cu4 . . 97.81(9) ?
Cl15 Cu3 Cu4 . . 149.09(10) ?
Cu12 Cu3 Cu4 . . 118.22(6) ?
Cu15 Cu3 Cu4 . . 91.90(6) ?
S1_2 Cu3 Cu2 . . 48.31(8) ?
S1_5 Cu3 Cu2 . . 102.7(8) ?
S1A_5 Cu3 Cu2 . . 100.2(11) ?
Cl3 Cu3 Cu2 . . 95.96(10) ?
Cl15 Cu3 Cu2 . . 150.81(10) ?
Cu12 Cu3 Cu2 . . 92.38(5) ?
Cu15 Cu3 Cu2 . . 123.98(7) ?
Cu4 Cu3 Cu2 . . 55.23(5) ?
S1A_5 Cu4 S1_3 . . 133.8(9) ?
S1_3 Cu4 S1_5 . . 129.4(7) ?
S1A_5 Cu4 Cl2 . . 107.0(9) ?
S1_3 Cu4 Cl2 . . 119.20(10) ?
S1_5 Cu4 Cl2 . . 111.4(7) ?
S1A_5 Cu4 Cu2 . . 112.0(12) ?
S1_3 Cu4 Cu2 . . 53.22(9) ?
S1_5 Cu4 Cu2 . . 109.7(8) ?
Cl2 Cu4 Cu2 . . 109.62(9) ?
S1A_5 Cu4 Cu1 . . 99.0(14) ?
S1_3 Cu4 Cu1 . . 108.44(10) ?
S1_5 Cu4 Cu1 . . 101.5(10) ?
Cl2 Cu4 Cu1 . . 52.21(8) ?
Cu2 Cu4 Cu1 . . 65.42(5) ?
S1A_5 Cu4 Cu3 . . 50.7(14) ?
S1_3 Cu4 Cu3 . . 108.56(9) ?
S1_5 Cu4 Cu3 . . 49.8(10) ?
Cl2 Cu4 Cu3 . . 109.93(9) ?
Cu2 Cu4 Cu3 . . 63.62(5) ?
Cu1 Cu4 Cu3 . . 66.32(5) ?
S1A_5 Cu4 Cu7 . . 102.0(13) ?
S1_3 Cu4 Cu7 . . 48.16(9) ?
S1_5 Cu4 Cu7 . . 98.8(9) ?
Cl2 Cu4 Cu7 . . 129.50(9) ?
Cu2 Cu4 Cu7 . . 96.09(6) ?
Cu1 Cu4 Cu7 . . 156.21(6) ?
Cu3 Cu4 Cu7 . . 120.44(6) ?
S1_1 Cu5 S1_2 . . 137.8(6) ?
S1_1 Cu5 Cl4 . . 108.5(6) ?
S1_2 Cu5 Cl4 . . 113.32(13) ?
S1_2 Cu5 S1A_1 . . 133.8(12) ?
Cl4 Cu5 S1A_1 . . 112.7(11) ?
S1_1 Cu5 Cu6 . . 53.9(6) ?
S1_2 Cu5 Cu6 . . 103.08(9) ?
Cl4 Cu5 Cu6 . . 124.94(9) ?
S1A_1 Cu5 Cu6 . . 51.0(13) ?
S1_1 Cu5 Cu12 . . 110.2(8) ?
S1_2 Cu5 Cu12 . . 52.42(8) ?
Cl4 Cu5 Cu12 . . 107.01(9) ?
S1A_1 Cu5 Cu12 . . 109.1(15) ?
Cu6 Cu5 Cu12 . . 127.98(6) ?
S1_1 Cu5 Cu10 . . 50.7(7) ?
S1_2 Cu5 Cu10 . . 110.17(9) ?
Cl4 Cu5 Cu10 . . 106.60(9) ?
S1A_1 Cu5 Cu10 . . 51.3(15) ?
Cu6 Cu5 Cu10 . . 97.24(7) ?
Cu12 Cu5 Cu10 . . 62.47(5) ?
S1_1 Cu5 Cu11 . . 98.8(6) ?
S1_2 Cu5 Cu11 . . 103.63(9) ?
Cl4 Cu5 Cu11 . . 50.23(8) ?
S1A_1 Cu5 Cu11 . . 102.2(12) ?
Cu6 Cu5 Cu11 . . 151.51(7) ?
Cu12 Cu5 Cu11 . . 64.50(5) ?
Cu10 Cu5 Cu11 . . 64.12(5) ?
S1A_1 Cu6 S1_3 . . 122.9(14) ?
S1_1 Cu6 S1_3 . . 125.8(6) ?
S1A_1 Cu6 Cl7 . . 104.9(13) ?
S1_1 Cu6 Cl7 . . 105.6(6) ?
S1_3 Cu6 Cl7 . . 110.36(11) ?
S1A_1 Cu6 Cl5 . . 118.6(16) ?
S1_1 Cu6 Cl5 . . 114.3(8) ?
S1_3 Cu6 Cl5 . . 100.06(13) ?
Cl7 Cu6 Cl5 . . 97.02(13) ?
S1A_1 Cu6 Cu5 . . 54.2(15) ?
S1_1 Cu6 Cu5 . . 51.2(7) ?
S1_3 Cu6 Cu5 . . 106.91(8) ?
Cl7 Cu6 Cu5 . . 142.66(9) ?
Cl5 Cu6 Cu5 . . 73.96(9) ?
S1A_1 Cu6 Cu2 . . 114.2(13) ?
S1_1 Cu6 Cu2 . . 113.3(6) ?
S1_3 Cu6 Cu2 . . 48.17(9) ?
Cl7 Cu6 Cu2 . . 140.86(10) ?
Cl5 Cu6 Cu2 . . 63.36(10) ?
Cu5 Cu6 Cu2 . . 67.72(5) ?
S1_3 Cu7 S1A_6 . . 130.5(8) ?
S1_3 Cu7 S1_6 . . 131.18(19) ?
S1_3 Cu7 Cl10 . . 107.14(12) ?
S1A_6 Cu7 Cl10 . . 116.4(7) ?
S1_6 Cu7 Cl10 . . 115.66(18) ?
S1_3 Cu7 Cu14 . . 107.82(9) ?
S1A_6 Cu7 Cu14 . . 50.8(4) ?
S1_6 Cu7 Cu14 . . 51.27(12) ?
Cl10 Cu7 Cu14 . . 137.58(12) ?
S1_3 Cu7 Cu8 . . 102.57(10) ?
S1A_6 Cu7 Cu8 . . 49.6(4) ?
S1_6 Cu7 Cu8 . . 49.59(12) ?
Cl10 Cu7 Cu8 . . 99.43(10) ?
Cu14 Cu7 Cu8 . . 95.69(7) ?
S1_3 Cu7 Cu4 . . 47.95(7) ?
S1A_6 Cu7 Cu4 . . 107.4(6) ?
S1_6 Cu7 Cu4 . . 108.10(14) ?
Cl10 Cu7 Cu4 . . 132.80(10) ?
Cu14 Cu7 Cu4 . . 63.46(5) ?
Cu8 Cu7 Cu4 . . 122.77(7) ?
S1A_1 Cu8 S1A_6 . . 125.1(15) ?
S1A_1 Cu8 Cl9 . . 122.4(13) ?
S1A_6 Cu8 Cl9 . . 111.3(8) ?
S1_6 Cu8 Cl9 . . 110.5(2) ?
S1_6 Cu8 S1_1 . . 126.9(6) ?
Cl9 Cu8 S1_1 . . 121.9(6) ?
S1A_1 Cu8 Cu7 . . 104.9(13) ?
S1A_6 Cu8 Cu7 . . 49.2(4) ?
S1_6 Cu8 Cu7 . . 49.50(12) ?
Cl9 Cu8 Cu7 . . 102.89(12) ?
S1_1 Cu8 Cu7 . . 107.2(6) ?
S1A_1 Cu8 Cu9 . . 101.2(16) ?
S1A_6 Cu8 Cu9 . . 104.4(5) ?
S1_6 Cu8 Cu9 . . 104.20(14) ?
Cl9 Cu8 Cu9 . . 50.34(10) ?
S1_1 Cu8 Cu9 . . 102.6(7) ?
Cu7 Cu8 Cu9 . . 64.62(6) ?
Cl7 Cu9 Cl10 . . 124.68(14) ?
Cl7 Cu9 Cl9 . . 116.46(14) ?
Cl10 Cu9 Cl9 . . 110.10(14) ?
Cl7 Cu9 Cl7 . 2_556 93.99(13) ?
Cl10 Cu9 Cl7 . 2_556 104.96(11) ?
Cl9 Cu9 Cl7 . 2_556 101.10(12) ?
Cl7 Cu9 Cu8 . . 94.09(9) ?
Cl10 Cu9 Cu8 . . 96.49(9) ?
Cl9 Cu9 Cu8 . . 47.12(9) ?
Cl7 Cu9 Cu8 2_556 . 146.94(10) ?
S1_1 Cu10 S1_4 . . 136.2(5) ?
S1_4 Cu10 S1A_1 . . 133.0(10) ?
S1_1 Cu10 Cl6 . . 112.6(5) ?
S1_4 Cu10 Cl6 . . 107.80(11) ?
S1A_1 Cu10 Cl6 . . 116.9(11) ?
S1_1 Cu10 Cu5 . . 50.2(8) ?
S1_4 Cu10 Cu5 . . 104.17(10) ?
S1A_1 Cu10 Cu5 . . 52.3(16) ?
Cl6 Cu10 Cu5 . . 104.43(9) ?
S1_1 Cu10 Cu12 . . 105.3(7) ?
S1_4 Cu10 Cu12 . . 49.87(9) ?
S1A_1 Cu10 Cu12 . . 105.7(14) ?
Cl6 Cu10 Cu12 . . 100.85(10) ?
Cu5 Cu10 Cu12 . . 57.78(5) ?
S1_1 Cu10 Cu13 . . 109.5(6) ?
S1_4 Cu10 Cu13 . . 49.00(9) ?
S1A_1 Cu10 Cu13 . . 104.8(14) ?
Cl6 Cu10 Cu13 . . 130.52(9) ?
Cu5 Cu10 Cu13 . . 122.34(6) ?
Cu12 Cu10 Cu13 . . 91.83(6) ?
S1_1 Cu10 Cu11 . . 94.3(7) ?
S1_4 Cu10 Cu11 . . 99.32(10) ?
S1A_1 Cu10 Cu11 . . 98.7(15) ?
Cl6 Cu10 Cu11 . . 49.64(9) ?
Cu5 Cu10 Cu11 . . 58.87(5) ?
Cu12 Cu10 Cu11 . . 61.10(5) ?
Cu13 Cu10 Cu11 . . 148.31(7) ?
Cl4 Cu11 Cl8 . . 120.14(14) ?
Cl4 Cu11 Cl6 . . 124.44(13) ?
Cl8 Cu11 Cl6 . . 110.98(12) ?
Cl4 Cu11 Cl2 . 4_556 97.20(10) ?
Cl8 Cu11 Cl2 . 4_556 101.21(10) ?
Cl6 Cu11 Cl2 . 4_556 92.76(10) ?
Cl4 Cu11 Cu5 . . 50.96(8) ?
Cl8 Cu11 Cu5 . . 99.32(9) ?
Cl6 Cu11 Cu5 . . 102.54(9) ?
Cl2 Cu11 Cu5 4_556 . 147.94(8) ?
Cl4 Cu11 Cu12 . . 99.98(8) ?
Cl8 Cu11 Cu12 . . 48.83(8) ?
Cl6 Cu11 Cu12 . . 97.48(8) ?
Cl2 Cu11 Cu12 4_556 . 150.02(8) ?
Cu5 Cu11 Cu12 . . 55.88(4) ?
Cl4 Cu11 Cu10 . . 100.91(10) ?
Cl8 Cu11 Cu10 . . 98.19(10) ?
Cl6 Cu11 Cu10 . . 49.50(7) ?
Cl2 Cu11 Cu10 4_556 . 141.90(9) ?
Cu5 Cu11 Cu10 . . 57.01(5) ?
Cu12 Cu11 Cu10 . . 57.32(5) ?
S1_4 Cu12 S1_2 . . 133.70(12) ?
S1_4 Cu12 Cl8 . . 110.34(12) ?
S1_2 Cu12 Cl8 . . 113.81(13) ?
S1_4 Cu12 Cu5 . . 105.62(9) ?
S1_2 Cu12 Cu5 . . 51.44(8) ?
Cl8 Cu12 Cu5 . . 103.03(10) ?
S1_4 Cu12 Cu3 . . 103.80(9) ?
S1_2 Cu12 Cu3 . . 50.04(8) ?
Cl8 Cu12 Cu3 . . 135.56(11) ?
Cu5 Cu12 Cu3 . . 94.01(5) ?
S1_4 Cu12 Cu10 . . 49.43(8) ?
S1_2 Cu12 Cu10 . . 106.76(9) ?
Cl8 Cu12 Cu10 . . 102.22(10) ?
Cu5 Cu12 Cu10 . . 59.75(5) ?
Cu3 Cu12 Cu10 . . 121.68(7) ?
S1_4 Cu12 Cu15 . . 47.61(8) ?
S1_2 Cu12 Cu15 . . 105.08(9) ?
Cl8 Cu12 Cu15 . . 133.43(10) ?
Cu5 Cu12 Cu15 . . 121.35(6) ?
Cu3 Cu12 Cu15 . . 59.18(5) ?
Cu10 Cu12 Cu15 . . 89.61(6) ?
S1_4 Cu12 Cu11 . . 99.38(8) ?
S1_2 Cu12 Cu11 . . 98.90(8) ?
Cl8 Cu12 Cu11 . . 49.15(8) ?
Cu5 Cu12 Cu11 . . 59.63(4) ?
Cu3 Cu12 Cu11 . . 148.94(6) ?
Cu10 Cu12 Cu11 . . 61.58(5) ?
Cu15 Cu12 Cu11 . . 146.99(7) ?
S1A_6 Cu13 S1_4 . . 124.9(8) ?
S1_6 Cu13 S1_4 . . 125.68(18) ?
S1A_6 Cu13 Cl12 . . 125.2(7) ?
S1_6 Cu13 Cl12 . . 124.64(19) ?
S1_4 Cu13 Cl12 . . 107.25(12) ?
S1A_6 Cu13 C1A_6 . . 45.8(7) ?
S1_4 Cu13 C1A_6 . . 167.9(12) ?
Cl12 Cu13 C1A_6 . . 80.0(9) ?
S1A_6 Cu13 Cu14 . . 49.0(4) ?
S1_6 Cu13 Cu14 . . 49.42(12) ?
S1_4 Cu13 Cu14 . . 103.76(9) ?
Cl12 Cu13 Cu14 . . 107.28(10) ?
C1A_6 Cu13 Cu14 . . 64.4(12) ?
S1A_6 Cu13 Cu15 . . 104.1(6) ?
S1_6 Cu13 Cu15 . . 104.82(15) ?
S1_4 Cu13 Cu15 . . 47.94(8) ?
Cl12 Cu13 Cu15 . . 98.45(9) ?
C1A_6 Cu13 Cu15 . . 122.3(13) ?
Cu14 Cu13 Cu15 . . 61.30(5) ?
S1A_6 Cu13 Cu10 . . 96.7(6) ?
S1_6 Cu13 Cu10 . . 97.03(15) ?
S1_4 Cu13 Cu10 . . 47.39(8) ?
Cl12 Cu13 Cu10 . . 133.71(11) ?
C1A_6 Cu13 Cu10 . . 133.6(10) ?
Cu14 Cu13 Cu10 . . 115.71(6) ?
Cu15 Cu13 Cu10 . . 87.99(6) ?
S1A_6 Cu13 Cu16 . . 103.3(5) ?
S1_6 Cu13 Cu16 . . 103.28(13) ?
S1_4 Cu13 Cu16 . . 99.36(9) ?
Cl12 Cu13 Cu16 . . 48.22(8) ?
C1A_6 Cu13 Cu16 . . 78.0(11) ?
Cu14 Cu13 Cu16 . . 63.01(5) ?
Cu15 Cu13 Cu16 . . 61.47(5) ?
Cu10 Cu13 Cu16 . . 146.63(8) ?
S1_5 Cu14 S1_6 . . 127.7(7) ?
S1A_6 Cu14 S1A_5 . . 129.3(12) ?
S1_5 Cu14 Cl13 . . 118.0(8) ?
S1A_6 Cu14 Cl13 . . 108.2(7) ?
S1_6 Cu14 Cl13 . . 107.55(18) ?
S1A_5 Cu14 Cl13 . . 118.5(10) ?
S1_5 Cu14 Cl11 . . 102.7(8) ?
S1A_6 Cu14 Cl11 . . 99.9(5) ?
S1_6 Cu14 Cl11 . . 99.65(14) ?
S1A_5 Cu14 Cl11 . . 97.1(11) ?
Cl13 Cu14 Cl11 . . 92.35(11) ?
S1_5 Cu14 Cu7 . . 104.3(9) ?
S1A_6 Cu14 Cu7 . . 50.2(4) ?
S1_6 Cu14 Cu7 . . 50.40(12) ?
S1A_5 Cu14 Cu7 . . 102.0(11) ?
Cl13 Cu14 Cu7 . . 134.18(11) ?
Cl11 Cu14 Cu7 . . 60.45(8) ?
S1_5 Cu14 Cu13 . . 101.3(7) ?
S1A_6 Cu14 Cu13 . . 48.2(5) ?
S1_6 Cu14 Cu13 . . 48.36(12) ?
S1A_5 Cu14 Cu13 . . 106.6(10) ?
Cl13 Cu14 Cu13 . . 94.96(10) ?
Cl11 Cu14 Cu13 . . 147.85(9) ?
Cu7 Cu14 Cu13 . . 93.02(6) ?
S1_5 Cu14 Cu15 . . 45.0(8) ?
S1A_6 Cu14 Cu15 . . 101.9(6) ?
S1_6 Cu14 Cu15 . . 102.33(15) ?
S1A_5 Cu14 Cu15 . . 50.6(11) ?
Cl13 Cu14 Cu15 . . 103.12(10) ?
Cl11 Cu14 Cu15 . . 147.70(9) ?
Cu7 Cu14 Cu15 . . 119.59(7) ?
Cu13 Cu14 Cu15 . . 59.59(5) ?
S1_5 Cu15 S1_4 . . 129.1(7) ?
S1_5 Cu15 Cl14 . . 106.9(8) ?
S1_4 Cu15 Cl14 . . 120.52(11) ?
S1_4 Cu15 S1A_5 . . 129.8(9) ?
Cl14 Cu15 S1A_5 . . 106.5(9) ?
S1_5 Cu15 Cu3 . . 50.4(11) ?
S1_4 Cu15 Cu3 . . 103.52(9) ?
Cl14 Cu15 Cu3 . . 129.66(10) ?
S1A_5 Cu15 Cu3 . . 49.7(13) ?
S1_5 Cu15 Cu13 . . 102.8(10) ?
S1_4 Cu15 Cu13 . . 49.68(10) ?
Cl14 Cu15 Cu13 . . 105.18(10) ?
S1A_5 Cu15 Cu13 . . 104.0(12) ?
Cu3 Cu15 Cu13 . . 122.34(6) ?
S1_5 Cu15 Cu12 . . 102.6(9) ?
S1_4 Cu15 Cu12 . . 48.12(9) ?
Cl14 Cu15 Cu12 . . 142.19(10) ?
S1A_5 Cu15 Cu12 . . 102.4(11) ?
Cu3 Cu15 Cu12 . . 58.39(5) ?
Cu13 Cu15 Cu12 . . 90.58(6) ?
S1_5 Cu15 Cu14 . . 47.1(11) ?
S1_4 Cu15 Cu14 . . 103.29(11) ?
Cl14 Cu15 Cu14 . . 100.56(10) ?
S1A_5 Cu15 Cu14 . . 48.2(13) ?
Cu3 Cu15 Cu14 . . 91.03(6) ?
Cu13 Cu15 Cu14 . . 59.11(6) ?
Cu12 Cu15 Cu14 . . 116.88(6) ?
Cl13 Cu16 Cl12 . . 116.04(13) ?
Cl13 Cu16 Cl14 . . 120.37(12) ?
Cl12 Cu16 Cl14 . . 117.17(13) ?
Cl13 Cu16 Cl17 . . 93.56(10) ?
Cl12 Cu16 Cl17 . . 108.38(10) ?
Cl14 Cu16 Cl17 . . 93.75(10) ?
Cl13 Cu16 Cu13 . . 93.21(9) ?
Cl12 Cu16 Cu13 . . 48.55(7) ?
Cl14 Cu16 Cu13 . . 102.38(8) ?
Cl17 Cu16 Cu13 . . 156.21(9) ?
Cu20 Cl17 Cu17 . . 77.44(9) ?
Cu20 Cl17 Cu16 . . 154.44(13) ?
Cu17 Cl17 Cu16 . . 84.78(10) ?
Cu18 Cl18 Cu17 . . 82.21(10) ?
Cu19 Cl19 Cu17 . . 81.85(10) ?
Cu28 Cl20 Cu27 . . 78.24(9) ?
Cu21 Cl21 Cu18 . . 67.43(8) ?
Cu28 Cl22 Cu21 . . 88.70(9) ?
Cu28 Cl22 Cu32 . 4 78.91(9) ?
Cu21 Cl22 Cu32 . 4 146.01(11) ?
Cu29 Cl23 Cu28 . . 83.99(10) ?
Cu26 Cl24 Cu22 . . 78.41(9) ?
Cu30 Cl25 Cu26 . . 76.07(9) ?
Cu30 Cl25 Cu26 . 2_655 146.40(12) ?
Cu26 Cl25 Cu26 . 2_655 76.32(9) ?
Cu26 Cl27 Cu23 . . 93.73(11) ?
Cu32 Cl30 Cu25 . . 99.77(11) ?
Cu31 Cl31 Cu32 . . 81.30(10) ?
Cu31 Cl31 Cu28 . 4_545 148.72(13) ?
Cu32 Cl31 Cu28 . 4_545 75.18(9) ?
Cu24 Cl32 Cu32 . . 81.82(10) ?
Cl19 Cu17 Cl18 . . 119.80(12) ?
Cl19 Cu17 Cl17 . . 118.19(11) ?
Cl18 Cu17 Cl17 . . 116.48(12) ?
Cl19 Cu17 Cl14 . . 102.26(10) ?
Cl18 Cu17 Cl14 . . 97.50(10) ?
Cl17 Cu17 Cl14 . . 93.63(10) ?
Cl19 Cu17 Cu20 . . 101.40(9) ?
Cl18 Cu17 Cu20 . . 94.54(9) ?
Cl17 Cu17 Cu20 . . 50.29(7) ?
Cl14 Cu17 Cu20 . . 143.34(9) ?
Cl19 Cu17 Cu19 . . 48.85(7) ?
Cl18 Cu17 Cu19 . . 103.89(8) ?
Cl17 Cu17 Cu19 . . 95.15(8) ?
Cl14 Cu17 Cu19 . . 150.15(8) ?
Cu20 Cu17 Cu19 . . 55.61(4) ?
Cl19 Cu17 Cu18 . . 96.70(8) ?
Cl18 Cu17 Cu18 . . 48.61(7) ?
Cl17 Cu17 Cu18 . . 101.84(8) ?
Cl14 Cu17 Cu18 . . 146.12(8) ?
Cu20 Cu17 Cu18 . . 55.87(4) ?
Cu19 Cu17 Cu18 . . 58.51(4) ?
S1_11 Cu18 S1_9 . . 123.85(11) ?
S1_11 Cu18 Cl18 . . 125.71(12) ?
S1_9 Cu18 Cl18 . . 107.75(11) ?
S1_11 Cu18 Cl21 . . 98.07(9) ?
S1_9 Cu18 Cl21 . . 93.08(9) ?
Cl18 Cu18 Cl21 . . 94.64(10) ?
S1_11 Cu18 Cu20 . . 101.28(8) ?
S1_9 Cu18 Cu20 . . 50.72(7) ?
Cl18 Cu18 Cu20 . . 98.45(9) ?
Cl21 Cu18 Cu20 . . 143.74(8) ?
S1_11 Cu18 Cu21 . . 97.71(8) ?
S1_9 Cu18 Cu21 . . 49.99(7) ?
Cl18 Cu18 Cu21 . . 130.42(9) ?
Cl21 Cu18 Cu21 . . 52.36(7) ?
Cu20 Cu18 Cu21 . . 94.60(6) ?
S1_11 Cu18 Cu19 . . 50.05(7) ?
S1_9 Cu18 Cu19 . . 103.05(8) ?
Cl18 Cu18 Cu19 . . 106.13(9) ?
Cl21 Cu18 Cu19 . . 148.03(7) ?
Cu20 Cu18 Cu19 . . 57.48(4) ?
Cu21 Cu18 Cu19 . . 121.01(6) ?
S1_11 Cu18 Cu17 . . 101.91(8) ?
S1_9 Cu18 Cu17 . . 100.34(8) ?
Cl18 Cu18 Cu17 . . 49.18(7) ?
Cl21 Cu18 Cu17 . . 143.70(8) ?
Cu20 Cu18 Cu17 . . 59.92(5) ?
Cu21 Cu18 Cu17 . . 150.31(6) ?
Cu19 Cu18 Cu17 . . 60.32(4) ?
S1_12 Cu19 Cl19 . . 121.19(10) ?
S1_12 Cu19 S1_11 . . 125.74(11) ?
Cl19 Cu19 S1_11 . . 110.75(11) ?
S1_12 Cu19 Cu20 . . 52.02(7) ?
Cl19 Cu19 Cu20 . . 106.47(8) ?
S1_11 Cu19 Cu20 . . 100.58(8) ?
S1_12 Cu19 Cu23 . . 96.96(8) ?
Cl19 Cu19 Cu23 . . 134.24(9) ?
S1_11 Cu19 Cu23 . . 50.44(7) ?
Cu20 Cu19 Cu23 . . 117.31(6) ?
S1_12 Cu19 Cu18 . . 105.59(8) ?
Cl19 Cu19 Cu18 . . 99.31(8) ?
S1_11 Cu19 Cu18 . . 48.44(7) ?
Cu20 Cu19 Cu18 . . 58.27(4) ?
Cu23 Cu19 Cu18 . . 92.90(5) ?
S1_12 Cu19 Cu17 . . 100.71(8) ?
Cl19 Cu19 Cu17 . . 49.31(7) ?
S1_11 Cu19 Cu17 . . 101.30(8) ?
Cu20 Cu19 Cu17 . . 60.49(5) ?
Cu23 Cu19 Cu17 . . 151.71(6) ?
Cu18 Cu19 Cu17 . . 61.16(4) ?
S1_9 Cu20 S1_12 . . 131.59(10) ?
S1_9 Cu20 Cl17 . . 121.93(10) ?
S1_12 Cu20 Cl17 . . 106.48(9) ?
S1_9 Cu20 Cu19 . . 111.22(8) ?
S1_12 Cu20 Cu19 . . 52.45(8) ?
Cl17 Cu20 Cu19 . . 103.60(8) ?
S1_9 Cu20 Cu18 . . 52.97(8) ?
S1_12 Cu20 Cu18 . . 111.47(9) ?
Cl17 Cu20 Cu18 . . 111.36(9) ?
Cu19 Cu20 Cu18 . . 64.24(5) ?
S1_9 Cu20 Cu17 . . 105.73(9) ?
S1_12 Cu20 Cu17 . . 103.85(9) ?
Cl17 Cu20 Cu17 . . 52.28(8) ?
Cu19 Cu20 Cu17 . . 63.90(5) ?
Cu18 Cu20 Cu17 . . 64.21(5) ?
S1_9 Cu20 Cu25 . . 98.59(8) ?
S1_12 Cu20 Cu25 . . 49.91(8) ?
Cl17 Cu20 Cu25 . . 122.20(9) ?
Cu19 Cu20 Cu25 . . 96.60(5) ?
Cu18 Cu20 Cu25 . . 126.17(5) ?
Cu17 Cu20 Cu25 . . 153.01(6) ?
S1_7 Cu21 S1_9 . . 125.47(10) ?
S1_7 Cu21 Cl22 . . 103.97(9) ?
S1_9 Cu21 Cl22 . . 112.63(10) ?
S1_7 Cu21 Cl21 . . 113.78(10) ?
S1_9 Cu21 Cl21 . . 99.74(10) ?
Cl22 Cu21 Cl21 . . 98.17(10) ?
S1_7 Cu21 Cu22 . . 51.90(7) ?
S1_9 Cu21 Cu22 . . 106.71(8) ?
Cl22 Cu21 Cu22 . . 140.56(8) ?
Cl21 Cu21 Cu22 . . 71.92(7) ?
S1_7 Cu21 Cu18 . . 113.33(8) ?
S1_9 Cu21 Cu18 . . 49.93(8) ?
Cl22 Cu21 Cu18 . . 141.89(8) ?
Cl21 Cu21 Cu18 . . 60.22(7) ?
Cu22 Cu21 Cu18 . . 66.55(4) ?
S1_11 Cu22 S1_7 . . 136.31(10) ?
S1_11 Cu22 Cl24 . . 117.62(11) ?
S1_7 Cu22 Cl24 . . 106.06(10) ?
S1_11 Cu22 Cu30 . . 112.01(8) ?
S1_7 Cu22 Cu30 . . 52.69(7) ?
Cl24 Cu22 Cu30 . . 103.69(8) ?
S1_11 Cu22 Cu21 . . 102.36(8) ?
S1_7 Cu22 Cu21 . . 52.22(7) ?
Cl24 Cu22 Cu21 . . 120.35(8) ?
Cu30 Cu22 Cu21 . . 99.50(6) ?
S1_11 Cu22 Cu26 . . 107.03(8) ?
S1_7 Cu22 Cu26 . . 99.29(7) ?
Cl24 Cu22 Cu26 . . 50.68(7) ?
Cu30 Cu22 Cu26 . . 61.91(4) ?
Cu21 Cu22 Cu26 . . 149.48(6) ?
S1_11 Cu22 Cu23 . . 50.00(7) ?
S1_7 Cu22 Cu23 . . 110.93(8) ?
Cl24 Cu22 Cu23 . . 114.70(8) ?
Cu30 Cu22 Cu23 . . 64.71(5) ?
Cu21 Cu22 Cu23 . . 124.92(5) ?
Cu26 Cu22 Cu23 . . 71.40(4) ?
S1_11 Cu23 S1_10 . . 130.74(11) ?
S1_11 Cu23 Cl27 . . 107.60(11) ?
S1_10 Cu23 Cl27 . . 106.22(11) ?
S1_11 Cu23 Cl29 . . 102.64(11) ?
S1_10 Cu23 Cl29 . . 105.62(11) ?
Cl27 Cu23 Cl29 . . 99.91(11) ?
S1_11 Cu23 Cu31 . . 110.46(8) ?
S1_10 Cu23 Cu31 . . 49.04(7) ?
Cl27 Cu23 Cu31 . . 141.71(9) ?
Cl29 Cu23 Cu31 . . 67.92(9) ?
S1_11 Cu23 Cu19 . . 50.49(7) ?
S1_10 Cu23 Cu19 . . 112.11(8) ?
Cl27 Cu23 Cu19 . . 140.89(10) ?
Cl29 Cu23 Cu19 . . 62.83(8) ?
Cu31 Cu23 Cu19 . . 67.52(5) ?
S1_11 Cu23 Cu22 . . 48.18(7) ?
S1_10 Cu23 Cu22 . . 96.99(8) ?
Cl27 Cu23 Cu22 . . 91.03(8) ?
Cl29 Cu23 Cu22 . . 150.82(10) ?
Cu31 Cu23 Cu22 . . 117.61(6) ?
Cu19 Cu23 Cu22 . . 91.82(5) ?
S1_11 Cu23 Cu30 . . 99.64(8) ?
S1_10 Cu23 Cu30 . . 46.90(7) ?
Cl27 Cu23 Cu30 . . 88.51(8) ?
Cl29 Cu23 Cu30 . . 152.44(11) ?
Cu31 Cu23 Cu30 . . 89.21(6) ?
Cu19 Cu23 Cu30 . . 123.60(6) ?
Cu22 Cu23 Cu30 . . 53.64(4) ?
S1_8 Cu24 S1_10 . . 128.15(11) ?
S1_8 Cu24 Cl32 . . 122.91(12) ?
S1_10 Cu24 Cl32 . . 108.09(11) ?
S1_8 Cu24 Cu31 . . 104.05(9) ?
S1_10 Cu24 Cu31 . . 50.24(7) ?
Cl32 Cu24 Cu31 . . 104.50(9) ?
S1_8 Cu24 Cu32 . . 107.70(9) ?
S1_10 Cu24 Cu32 . . 97.64(8) ?
Cl32 Cu24 Cu32 . . 49.49(7) ?
Cu31 Cu24 Cu32 . . 62.58(5) ?
S1_8 Cu25 S1_12 . . 130.93(11) ?
S1_8 Cu25 Cl30 . . 103.93(11) ?
S1_12 Cu25 Cl30 . . 108.56(10) ?
S1_8 Cu25 Cl28 . . 105.84(11) ?
S1_12 Cu25 Cl28 . . 105.10(11) ?
Cl30 Cu25 Cl28 . . 97.69(10) ?
S1_8 Cu25 Cu27 . . 50.11(7) ?
S1_12 Cu25 Cu27 . . 109.11(8) ?
Cl30 Cu25 Cu27 . . 142.27(10) ?
Cl28 Cu25 Cu27 . . 70.49(8) ?
S1_8 Cu25 Cu31 . . 98.45(8) ?
S1_12 Cu25 Cu31 . . 47.78(7) ?
Cl30 Cu25 Cu31 . . 88.80(8) ?
Cl28 Cu25 Cu31 . . 152.41(10) ?
Cu27 Cu25 Cu31 . . 118.57(6) ?
S1_8 Cu25 Cu20 . . 109.99(8) ?
S1_12 Cu25 Cu20 . . 48.57(7) ?
Cl30 Cu25 Cu20 . . 146.00(9) ?
Cl28 Cu25 Cu20 . . 71.12(9) ?
Cu27 Cu25 Cu20 . . 65.65(5) ?
Cu31 Cu25 Cu20 . . 88.57(5) ?
Cl24 Cu26 Cl27 . . 120.65(11) ?
Cl24 Cu26 Cl25 . . 118.76(10) ?
Cl27 Cu26 Cl25 . . 114.22(11) ?
Cl24 Cu26 Cl25 . 2_655 96.60(9) ?
Cl27 Cu26 Cl25 . 2_655 98.93(10) ?
Cl25 Cu26 Cl25 . 2_655 99.93(9) ?
Cl24 Cu26 Cu30 . . 98.60(8) ?
Cl27 Cu26 Cu30 . . 94.15(9) ?
Cl25 Cu26 Cu30 . . 51.27(7) ?
Cl25 Cu26 Cu30 2_655 . 151.19(8) ?
Cl24 Cu26 Cu22 . . 50.91(6) ?
Cl27 Cu26 Cu22 . . 94.55(8) ?
Cl25 Cu26 Cu22 . . 101.78(7) ?
Cl25 Cu26 Cu22 2_655 . 146.94(8) ?
Cu30 Cu26 Cu22 . . 55.85(4) ?
Cl24 Cu26 Cu26 . 2_655 101.19(7) ?
Cl27 Cu26 Cu26 . 2_655 131.07(7) ?
Cl25 Cu26 Cu26 . 2_655 55.00(7) ?
Cl25 Cu26 Cu26 2_655 2_655 48.68(7) ?
Cu30 Cu26 Cu26 . 2_655 104.12(7) ?
Cu22 Cu26 Cu26 . 2_655 133.25(5) ?
S1_9 Cu27 S1_8 . . 133.93(11) ?
S1_9 Cu27 Cl20 . . 108.72(10) ?
S1_8 Cu27 Cl20 . . 116.73(11) ?
S1_9 Cu27 Cu25 . . 102.03(8) ?
S1_8 Cu27 Cu25 . . 52.02(7) ?
Cl20 Cu27 Cu25 . . 131.21(9) ?
S1_9 Cu27 Cu28 . . 98.04(8) ?
S1_8 Cu27 Cu28 . . 104.65(8) ?
Cl20 Cu27 Cu28 . . 50.55(7) ?
Cu25 Cu27 Cu28 . . 156.37(6) ?
S1_9 Cu27 Cu29 . . 110.13(8) ?
S1_8 Cu27 Cu29 . . 50.06(7) ?
Cl20 Cu27 Cu29 . . 107.03(8) ?
Cu25 Cu27 Cu29 . . 96.36(5) ?
Cu28 Cu27 Cu29 . . 64.77(5) ?
Cl20 Cu28 Cl22 . . 128.41(11) ?
Cl20 Cu28 Cl23 . . 115.36(11) ?
Cl22 Cu28 Cl23 . . 112.48(10) ?
Cl20 Cu28 Cl31 . 4 97.52(9) ?
Cl22 Cu28 Cl31 . 4 95.60(10) ?
Cl23 Cu28 Cl31 . 4 96.03(9) ?
Cl20 Cu28 Cu27 . . 51.21(7) ?
Cl22 Cu28 Cu27 . . 105.10(8) ?
Cl23 Cu28 Cu27 . . 97.34(7) ?
Cl31 Cu28 Cu27 4 . 148.71(8) ?
Cl20 Cu28 Cu32 . 4 103.79(8) ?
Cl22 Cu28 Cu32 . 4 53.59(7) ?
Cl23 Cu28 Cu32 . 4 130.85(8) ?
Cl31 Cu28 Cu32 4 4 48.61(7) ?
Cu27 Cu28 Cu32 . 4 130.99(6) ?
S1_7 Cu29 S1_8 . . 125.43(11) ?
S1_7 Cu29 Cl23 . . 117.35(11) ?
S1_8 Cu29 Cl23 . . 111.70(11) ?
S1_7 Cu29 Cl26 . . 98.46(10) ?
S1_8 Cu29 Cl26 . . 96.90(10) ?
Cl23 Cu29 Cl26 . . 98.08(10) ?
S1_7 Cu29 Cu27 . . 99.99(9) ?
S1_8 Cu29 Cu27 . . 49.32(7) ?
Cl23 Cu29 Cu27 . . 98.35(9) ?
Cl26 Cu29 Cu27 . . 146.06(8) ?
S1_10 Cu30 S1_7 . . 130.46(10) ?
S1_10 Cu30 Cl25 . . 117.32(10) ?
S1_7 Cu30 Cl25 . . 112.21(9) ?
S1_10 Cu30 Cu22 . . 106.53(8) ?
S1_7 Cu30 Cu22 . . 53.71(7) ?
Cl25 Cu30 Cu22 . . 108.82(8) ?
S1_10 Cu30 Cu26 . . 108.00(9) ?
S1_7 Cu30 Cu26 . . 100.28(8) ?
Cl25 Cu30 Cu26 . . 52.66(7) ?
Cu22 Cu30 Cu26 . . 62.23(5) ?
S1_10 Cu30 Cu23 . . 49.07(8) ?
S1_7 Cu30 Cu23 . . 109.07(8) ?
Cl25 Cu30 Cu23 . . 113.25(8) ?
Cu22 Cu30 Cu23 . . 61.65(4) ?
Cu26 Cu30 Cu23 . . 70.35(5) ?
S1_12 Cu31 S1_10 . . 132.71(10) ?
S1_12 Cu31 Cl31 . . 115.40(10) ?
S1_10 Cu31 Cl31 . . 111.83(10) ?
S1_12 Cu31 Cu24 . . 111.17(9) ?
S1_10 Cu31 Cu24 . . 50.59(8) ?
Cl31 Cu31 Cu24 . . 106.54(9) ?
S1_12 Cu31 Cu23 . . 98.79(9) ?
S1_10 Cu31 Cu23 . . 51.70(8) ?
Cl31 Cu31 Cu23 . . 127.11(9) ?
Cu24 Cu31 Cu23 . . 96.04(6) ?
S1_12 Cu31 Cu25 . . 50.10(8) ?
S1_10 Cu31 Cu25 . . 108.12(9) ?
Cl31 Cu31 Cu25 . . 112.92(9) ?
Cu24 Cu31 Cu25 . . 64.41(5) ?
Cu23 Cu31 Cu25 . . 119.97(5) ?
S1_12 Cu31 Cu32 . . 110.60(9) ?
S1_10 Cu31 Cu32 . . 97.10(9) ?
Cl31 Cu31 Cu32 . . 50.52(8) ?
Cu24 Cu31 Cu32 . . 61.59(5) ?
Cu23 Cu31 Cu32 . . 147.74(6) ?
Cu25 Cu31 Cu32 . . 73.34(5) ?
Cl30 Cu32 Cl32 . . 116.45(11) ?
Cl30 Cu32 Cl31 . . 110.64(11) ?
Cl32 Cu32 Cl31 . . 120.05(11) ?
Cl30 Cu32 Cl22 . 4_545 103.22(10) ?
Cl32 Cu32 Cl22 . 4_545 105.85(9) ?
Cl31 Cu32 Cl22 . 4_545 96.96(9) ?
Cl30 Cu32 Cu24 . . 89.52(8) ?
Cl32 Cu32 Cu24 . . 48.68(7) ?
Cl31 Cu32 Cu24 . . 99.14(8) ?
Cl22 Cu32 Cu24 4_545 . 154.43(8) ?
Cl30 Cu32 Cu31 . . 88.56(8) ?
Cl32 Cu32 Cu31 . . 97.77(8) ?
Cl31 Cu32 Cu31 . . 48.18(7) ?
Cl22 Cu32 Cu31 4_545 . 144.87(9) ?
Cu24 Cu32 Cu31 . . 55.83(5) ?
Cl30 Cu32 Cu28 . 4_545 136.35(8) ?
Cl32 Cu32 Cu28 . 4_545 104.04(7) ?
Cl31 Cu32 Cu28 . 4_545 56.20(7) ?
Cl22 Cu32 Cu28 4_545 4_545 47.49(7) ?
Cu24 Cu32 Cu28 . 4_545 131.43(6) ?
Cu31 Cu32 Cu28 . 4_545 102.00(6) ?
Cu2 Cl1 Cu1 . . 82.91(11) ?
Cu4 Cl2 Cu1 . . 76.72(9) ?
Cu4 Cl2 Cu11 . 4_546 149.49(12) ?
Cu1 Cl2 Cu11 . 4_546 82.50(9) ?
Cu1 Cl3 Cu3 . . 88.88(11) ?
Cu11 Cl4 Cu5 . . 78.80(10) ?
Cu10 Cl6 Cu11 . . 80.86(10) ?
Cu10 Cl6 Cu1 . 4_556 149.02(12) ?
Cu11 Cl6 Cu1 . 4_556 83.18(10) ?
Cu9 Cl7 Cu6 . . 93.22(12) ?
Cu9 Cl7 Cu9 . 2_556 78.14(12) ?
Cu6 Cl7 Cu9 . 2_556 149.00(14) ?
Cu12 Cl8 Cu11 . . 82.02(11) ?
Cu8 Cl9 Cu9 . . 82.54(13) ?
Cu9 Cl10 Cu7 . . 87.41(11) ?
Cu16 Cl12 Cu13 . . 83.23(10) ?
Cu16 Cl13 Cu14 . . 86.53(12) ?
Cu15 Cl14 Cu16 . . 82.98(10) ?
Cu15 Cl14 Cu17 . . 166.76(15) ?
Cu16 Cl14 Cu17 . . 85.33(10) ?
C1_1 S1_1 Cu5 . . 105.2(13) ?
C1_1 S1_1 Cu10 . . 111.8(16) ?
Cu5 S1_1 Cu10 . . 79.1(8) ?
C1_1 S1_1 Cu8 . . 118.9(14) ?
Cu5 S1_1 Cu8 . . 135.7(10) ?
Cu10 S1_1 Cu8 . . 86.7(11) ?
C1_1 S1_1 Cu6 . . 109.9(18) ?
Cu5 S1_1 Cu6 . . 75.0(9) ?
Cu10 S1_1 Cu6 . . 135.3(10) ?
Cu8 S1_1 Cu6 . . 87.1(7) ?
C2_1 N1_1 H1A_1 . . 109.5 ?
C2_1 N1_1 H1B_1 . . 109.5 ?
H1A_1 N1_1 H1B_1 . . 109.5 ?
C2_1 N1_1 H1C_1 . . 109.5 ?
H1A_1 N1_1 H1C_1 . . 109.5 ?
H1B_1 N1_1 H1C_1 . . 109.5 ?
C2_1 C1_1 S1_1 . . 110.9(16) ?
C2_1 C1_1 H1D_1 . . 109.5 ?
S1_1 C1_1 H1D_1 . . 109.5 ?
C2_1 C1_1 H1E_1 . . 109.5 ?
S1_1 C1_1 H1E_1 . . 109.5 ?
H1D_1 C1_1 H1E_1 . . 108.0 ?
C1_1 C2_1 C3_1 . . 116.8(16) ?
C1_1 C2_1 N1_1 . . 108.0(19) ?
C3_1 C2_1 N1_1 . . 106.3(13) ?
C1_1 C2_1 H2_1 . . 108.5 ?
C3_1 C2_1 H2_1 . . 108.5 ?
N1_1 C2_1 H2_1 . . 108.5 ?
O1_1 C3_1 O2_1 . . 132.1(17) ?
O1_1 C3_1 C2_1 . . 119.3(15) ?
O2_1 C3_1 C2_1 . . 108.3(15) ?
C1A_1 S1A_1 Cu8 . . 114(3) ?
C1A_1 S1A_1 Cu6 . . 112(4) ?
Cu8 S1A_1 Cu6 . . 93.7(18) ?
C1A_1 S1A_1 Cu10 . . 105(3) ?
Cu8 S1A_1 Cu10 . . 90(2) ?
Cu6 S1A_1 Cu10 . . 138(2) ?
C1A_1 S1A_1 Cu5 . . 105(3) ?
Cu8 S1A_1 Cu5 . . 141(2) ?
Cu6 S1A_1 Cu5 . . 74.9(19) ?
Cu10 S1A_1 Cu5 . . 76.4(16) ?
C2A_1 N1A_1 H1AA_1 . . 109.5 ?
C2A_1 N1A_1 H1AB_1 . . 109.5 ?
H1AA_1 N1A_1 H1AB_1 . . 109.5 ?
C2A_1 N1A_1 H1AC_1 . . 109.5 ?
H1AA_1 N1A_1 H1AC_1 . . 109.5 ?
H1AB_1 N1A_1 H1AC_1 . . 109.5 ?
C2A_1 C1A_1 S1A_1 . . 131(6) ?
C2A_1 C1A_1 H1BA_1 . . 104.4 ?
S1A_1 C1A_1 H1BA_1 . . 104.4 ?
C2A_1 C1A_1 H1BB_1 . . 104.4 ?
S1A_1 C1A_1 H1BB_1 . . 104.4 ?
H1BA_1 C1A_1 H1BB_1 . . 105.6 ?
C1A_1 C2A_1 N1A_1 . . 103(4) ?
C1A_1 C2A_1 C3A_1 . . 130(5) ?
N1A_1 C2A_1 C3A_1 . . 113(3) ?
C1A_1 C2A_1 H2A_1 . . 102.5 ?
N1A_1 C2A_1 H2A_1 . . 102.5 ?
C3A_1 C2A_1 H2A_1 . . 102.5 ?
O1A_1 C3A_1 O2A_1 . . 118(5) ?
O1A_1 C3A_1 C2A_1 . . 125(6) ?
O2A_1 C3A_1 C2A_1 . . 117(4) ?
C1_2 S1_2 Cu5 . . 114.4(5) ?
C1_2 S1_2 Cu2 . . 113.3(4) ?
Cu5 S1_2 Cu2 . . 91.98(12) ?
C1_2 S1_2 Cu3 . . 108.5(5) ?
Cu5 S1_2 Cu3 . . 134.92(14) ?
Cu2 S1_2 Cu3 . . 83.10(11) ?
C1_2 S1_2 Cu12 . . 106.0(4) ?
Cu5 S1_2 Cu12 . . 76.15(10) ?
Cu2 S1_2 Cu12 . . 140.31(15) ?
Cu3 S1_2 Cu12 . . 79.60(10) ?
C2_2 N1_2 H1A_2 . . 109.5 ?
C2_2 N1_2 H1B_2 . . 109.5 ?
H1A_2 N1_2 H1B_2 . . 109.5 ?
C2_2 N1_2 H1C_2 . . 109.5 ?
H1A_2 N1_2 H1C_2 . . 109.5 ?
H1B_2 N1_2 H1C_2 . . 109.5 ?
C2_2 C1_2 S1_2 . . 110.6(9) ?
C2_2 C1_2 H1AA_2 . . 109.5 ?
S1_2 C1_2 H1AA_2 . . 109.5 ?
C2_2 C1_2 H1AB_2 . . 109.5 ?
S1_2 C1_2 H1AB_2 . . 109.5 ?
H1AA_2 C1_2 H1AB_2 . . 108.1 ?
C3_2 C2_2 C1_2 . . 108.3(13) ?
C3_2 C2_2 N1_2 . . 109.0(12) ?
C1_2 C2_2 N1_2 . . 116.2(12) ?
C3_2 C2_2 H2_2 . . 107.7 ?
C1_2 C2_2 H2_2 . . 107.7 ?
N1_2 C2_2 H2_2 . . 107.7 ?
O1_2 C3_2 O2_2 . . 124.6(16) ?
O1_2 C3_2 C2_2 . . 116.7(15) ?
O2_2 C3_2 C2_2 . . 117.3(14) ?
C1_3 S1_3 Cu4 . . 117.3(3) ?
C1_3 S1_3 Cu7 . . 109.7(4) ?
Cu4 S1_3 Cu7 . . 83.88(11) ?
C1_3 S1_3 Cu2 . . 108.2(4) ?
Cu4 S1_3 Cu2 . . 75.02(10) ?
Cu7 S1_3 Cu2 . . 141.82(12) ?
C1_3 S1_3 Cu6 . . 101.9(3) ?
Cu4 S1_3 Cu6 . . 139.18(12) ?
Cu7 S1_3 Cu6 . . 93.65(12) ?
Cu2 S1_3 Cu6 . . 82.77(11) ?
C2_3 N1_3 H1A_3 . . 109.5 ?
C2_3 N1_3 H1B_3 . . 109.5 ?
H1A_3 N1_3 H1B_3 . . 109.5 ?
C2_3 N1_3 H1C_3 . . 109.5 ?
H1A_3 N1_3 H1C_3 . . 109.5 ?
H1B_3 N1_3 H1C_3 . . 109.5 ?
C2_3 C1_3 S1_3 . . 116.5(6) ?
C2_3 C1_3 H1D_3 . . 108.2 ?
S1_3 C1_3 H1D_3 . . 108.2 ?
C2_3 C1_3 H1DE_3 . . 108.2 ?
S1_3 C1_3 H1DE_3 . . 108.2 ?
H1D_3 C1_3 H1DE_3 . . 107.3 ?
N1_3 C2_3 C3_3 . . 109.3(8) ?
N1_3 C2_3 C1_3 . . 111.8(9) ?
C3_3 C2_3 C1_3 . . 109.5(7) ?
N1_3 C2_3 H2_3 . . 108.7 ?
C3_3 C2_3 H2_3 . . 108.7 ?
C1_3 C2_3 H2_3 . . 108.7 ?
O2_3 C3_3 O1_3 . . 126.2(9) ?
O2_3 C3_3 C2_3 . . 118.0(9) ?
O1_3 C3_3 C2_3 . . 115.8(9) ?
C1_4 S1_4 Cu15 . . 118.7(3) ?
C1_4 S1_4 Cu10 . . 103.6(3) ?
Cu15 S1_4 Cu10 . . 137.67(13) ?
C1_4 S1_4 Cu12 . . 112.7(5) ?
Cu15 S1_4 Cu12 . . 84.27(12) ?
Cu10 S1_4 Cu12 . . 80.70(10) ?
C1_4 S1_4 Cu13 . . 107.8(5) ?
Cu15 S1_4 Cu13 . . 82.38(12) ?
Cu10 S1_4 Cu13 . . 83.61(12) ?
Cu12 S1_4 Cu13 . . 139.02(13) ?
C2_4 N1_4 H1A_4 . . 109.5 ?
C2_4 N1_4 H1B_4 . . 109.5 ?
H1A_4 N1_4 H1B_4 . . 109.5 ?
C2_4 N1_4 H1C_4 . . 109.5 ?
H1A_4 N1_4 H1C_4 . . 109.5 ?
H1B_4 N1_4 H1C_4 . . 109.5 ?
C2_4 C1_4 S1_4 . . 113.4(7) ?
C2_4 C1_4 H1AA_4 . . 108.9 ?
S1_4 C1_4 H1AA_4 . . 108.9 ?
C2_4 C1_4 H1AB_4 . . 108.9 ?
S1_4 C1_4 H1AB_4 . . 108.9 ?
H1AA_4 C1_4 H1AB_4 . . 107.7 ?
C3_4 C2_4 N1_4 . . 107.4(9) ?
C3_4 C2_4 C1_4 . . 116.4(9) ?
N1_4 C2_4 C1_4 . . 109.8(10) ?
C3_4 C2_4 H2_4 . . 107.6 ?
N1_4 C2_4 H2_4 . . 107.6 ?
C1_4 C2_4 H2_4 . . 107.6 ?
O1_4 C3_4 O2_4 . . 125.2(11) ?
O1_4 C3_4 C2_4 . . 121.7(12) ?
O2_4 C3_4 C2_4 . . 113.0(10) ?
C1_5 S1_5 Cu15 . . 111(2) ?
C1_5 S1_5 Cu14 . . 117.0(18) ?
Cu15 S1_5 Cu14 . . 87.9(14) ?
C1_5 S1_5 Cu3 . . 100.6(18) ?
Cu15 S1_5 Cu3 . . 82.7(11) ?
Cu14 S1_5 Cu3 . . 142.1(12) ?
C1_5 S1_5 Cu4 . . 106.3(16) ?
Cu15 S1_5 Cu4 . . 141.0(12) ?
Cu14 S1_5 Cu4 . . 85.5(12) ?
Cu3 S1_5 Cu4 . . 79.4(12) ?
C2_5 N1_5 H1A_5 . . 109.5 ?
C2_5 N1_5 H1B_5 . . 109.5 ?
H1A_5 N1_5 H1B_5 . . 109.5 ?
C2_5 N1_5 H1C_5 . . 109.5 ?
H1A_5 N1_5 H1C_5 . . 109.5 ?
H1B_5 N1_5 H1C_5 . . 109.5 ?
C2_5 C1_5 S1_5 . . 119.5(19) ?
C2_5 C1_5 H1AA_5 . . 107.4 ?
S1_5 C1_5 H1AA_5 . . 107.4 ?
C2_5 C1_5 H1AB_5 . . 107.4 ?
S1_5 C1_5 H1AB_5 . . 107.4 ?
H1AA_5 C1_5 H1AB_5 . . 107.0 ?
C1_5 C2_5 C3_5 . . 111.9(17) ?
C1_5 C2_5 N1_5 . . 111.8(18) ?
C3_5 C2_5 N1_5 . . 111.4(13) ?
C1_5 C2_5 H2_5 . . 107.1 ?
C3_5 C2_5 H2_5 . . 107.2 ?
N1_5 C2_5 H2_5 . . 107.2 ?
O1_5 C3_5 O2_5 . . 123.5(17) ?
O1_5 C3_5 C2_5 . . 117.9(14) ?
O2_5 C3_5 C2_5 . . 118.2(16) ?
C1A_5 S1A_5 Cu4 . . 114(2) ?
C1A_5 S1A_5 Cu3 . . 99(2) ?
Cu4 S1A_5 Cu3 . . 82.5(16) ?
C1A_5 S1A_5 Cu14 . . 123(2) ?
Cu4 S1A_5 Cu14 . . 87.6(17) ?
Cu3 S1A_5 Cu14 . . 136.8(15) ?
C1A_5 S1A_5 Cu15 . . 107(2) ?
Cu4 S1A_5 Cu15 . . 136.2(15) ?
Cu3 S1A_5 Cu15 . . 77.7(13) ?
Cu14 S1A_5 Cu15 . . 81.2(15) ?
C2A_5 N1A_5 H1A1_5 . . 109.5 ?
C2A_5 N1A_5 H1A2_5 . . 109.5 ?
H1A1_5 N1A_5 H1A2_5 . . 109.5 ?
C2A_5 N1A_5 H1A3_5 . . 109.5 ?
H1A1_5 N1A_5 H1A3_5 . . 109.5 ?
H1A2_5 N1A_5 H1A3_5 . . 109.5 ?
C2A_5 C1A_5 S1A_5 . . 99(2) ?
C2A_5 C1A_5 H1AC_5 . . 112.0 ?
S1A_5 C1A_5 H1AC_5 . . 112.0 ?
C2A_5 C1A_5 H1AD_5 . . 112.0 ?
S1A_5 C1A_5 H1AD_5 . . 112.0 ?
H1AC_5 C1A_5 H1AD_5 . . 109.7 ?
N1A_5 C2A_5 C3A_5 . . 116(2) ?
N1A_5 C2A_5 C1A_5 . . 108(2) ?
C3A_5 C2A_5 C1A_5 . . 99(2) ?
N1A_5 C2A_5 H2A_5 . . 111.2 ?
C3A_5 C2A_5 H2A_5 . . 111.2 ?
C1A_5 C2A_5 H2A_5 . . 111.2 ?
O2A_5 C3A_5 O1A_5 . . 128(3) ?
O2A_5 C3A_5 C2A_5 . . 116(3) ?
O1A_5 C3A_5 C2A_5 . . 116(2) ?
C1_6 S1_6 Cu13 . . 119.7(6) ?
C1_6 S1_6 Cu7 . . 98.0(5) ?
Cu13 S1_6 Cu7 . . 140.8(3) ?
C1_6 S1_6 Cu8 . . 109.6(6) ?
Cu13 S1_6 Cu8 . . 94.8(2) ?
Cu7 S1_6 Cu8 . . 80.91(17) ?
C1_6 S1_6 Cu14 . . 104.4(6) ?
Cu13 S1_6 Cu14 . . 82.22(17) ?
Cu7 S1_6 Cu14 . . 78.33(16) ?
Cu8 S1_6 Cu14 . . 142.2(3) ?
C2_6 N1_6 H1A_6 . . 109.5 ?
C2_6 N1_6 H1B_6 . . 109.5 ?
H1A_6 N1_6 H1B_6 . . 109.5 ?
C2_6 N1_6 H1C_6 . . 109.5 ?
H1A_6 N1_6 H1C_6 . . 109.5 ?
H1B_6 N1_6 H1C_6 . . 109.5 ?
C2_6 C1_6 S1_6 . . 109.9(11) ?
C2_6 C1_6 H1D_6 . . 109.7 ?
S1_6 C1_6 H1D_6 . . 109.7 ?
C2_6 C1_6 H1E_6 . . 109.7 ?
S1_6 C1_6 H1E_6 . . 109.7 ?
H1D_6 C1_6 H1E_6 . . 108.2 ?
C1_6 C2_6 N1_6 . . 105.8(14) ?
C1_6 C2_6 C3_6 . . 109.7(13) ?
N1_6 C2_6 C3_6 . . 103.0(11) ?
C1_6 C2_6 H2_6 . . 112.6 ?
N1_6 C2_6 H2_6 . . 112.6 ?
C3_6 C2_6 H2_6 . . 112.6 ?
O1_6 C3_6 O2_6 . . 128.3(18) ?
O1_6 C3_6 C2_6 . . 116.3(11) ?
O2_6 C3_6 C2_6 . . 115.4(11) ?
H4A_6 O4_6 H4B_6 . . 105.8(3) ?
C1A_6 S1A_6 Cu13 . . 75.8(15) ?
C1A_6 S1A_6 Cu7 . . 137(2) ?
Cu13 S1A_6 Cu7 . . 142.4(15) ?
C1A_6 S1A_6 Cu8 . . 124(2) ?
Cu13 S1A_6 Cu8 . . 95.0(8) ?
Cu7 S1A_6 Cu8 . . 81.2(6) ?
C1A_6 S1A_6 Cu14 . . 90.9(17) ?
Cu13 S1A_6 Cu14 . . 82.8(7) ?
Cu7 S1A_6 Cu14 . . 79.0(6) ?
Cu8 S1A_6 Cu14 . . 143.6(15) ?
C2A_6 N1A_6 H1AA_6 . . 109.5 ?
C2A_6 N1A_6 H1AB_6 . . 109.5 ?
H1AA_6 N1A_6 H1AB_6 . . 109.5 ?
C2A_6 N1A_6 H1AC_6 . . 109.5 ?
H1AA_6 N1A_6 H1AC_6 . . 109.5 ?
H1AB_6 N1A_6 H1AC_6 . . 109.5 ?
C2A_6 C1A_6 S1A_6 . . 106(3) ?
C2A_6 C1A_6 Cu13 . . 154(3) ?
S1A_6 C1A_6 Cu13 . . 58.4(11) ?
C2A_6 C1A_6 H1BA_6 . . 110.5 ?
S1A_6 C1A_6 H1BA_6 . . 110.5 ?
Cu13 C1A_6 H1BA_6 . . 63.0 ?
C2A_6 C1A_6 H1BB_6 . . 110.5 ?
S1A_6 C1A_6 H1BB_6 . . 110.5 ?
Cu13 C1A_6 H1BB_6 . . 95.5 ?
H1BA_6 C1A_6 H1BB_6 . . 108.7 ?
N1A_6 C2A_6 C1A_6 . . 101(3) ?
N1A_6 C2A_6 C3A_6 . . 142(4) ?
C1A_6 C2A_6 C3A_6 . . 104(3) ?
N1A_6 C2A_6 H2A_6 . . 101.6 ?
C1A_6 C2A_6 H2A_6 . . 101.6 ?
C3A_6 C2A_6 H2A_6 . . 101.6 ?
O1A_6 C3A_6 O2A_6 . . 129(2) ?
O1A_6 C3A_6 C2A_6 . . 115.2(14) ?
O2A_6 C3A_6 C2A_6 . . 115.3(14) ?
C1_7 S1_7 Cu30 . . 107.0(3) ?
C1_7 S1_7 Cu29 . . 119.8(3) ?
Cu30 S1_7 Cu29 . . 89.79(10) ?
C1_7 S1_7 Cu22 . . 101.1(3) ?
Cu30 S1_7 Cu22 . . 73.59(8) ?
Cu29 S1_7 Cu22 . . 138.90(11) ?
C1_7 S1_7 Cu21 . . 108.8(3) ?
Cu30 S1_7 Cu21 . . 136.47(11) ?
Cu29 S1_7 Cu21 . . 93.35(10) ?
Cu22 S1_7 Cu21 . . 75.88(9) ?
C2_7 N1_7 H1A_7 . . 109.5 ?
C2_7 N1_7 H1B_7 . . 109.5 ?
H1A_7 N1_7 H1B_7 . . 109.5 ?
C2_7 N1_7 H1C_7 . . 109.5 ?
H1A_7 N1_7 H1C_7 . . 109.5 ?
H1B_7 N1_7 H1C_7 . . 109.5 ?
C2_7 C1_7 S1_7 . . 116.2(7) ?
C2_7 C1_7 H1AA_7 . . 108.2 ?
S1_7 C1_7 H1AA_7 . . 108.2 ?
C2_7 C1_7 H1AB_7 . . 108.2 ?
S1_7 C1_7 H1AB_7 . . 108.2 ?
H1AA_7 C1_7 H1AB_7 . . 107.4 ?
C1_7 C2_7 N1_7 . . 112.5(7) ?
C1_7 C2_7 C3_7 . . 111.4(9) ?
N1_7 C2_7 C3_7 . . 109.6(7) ?
C1_7 C2_7 H2_7 . . 107.7 ?
N1_7 C2_7 H2_7 . . 107.7 ?
C3_7 C2_7 H2_7 . . 107.7 ?
O1_7 C3_7 O2_7 . . 127.9(9) ?
O1_7 C3_7 C2_7 . . 120.2(9) ?
O2_7 C3_7 C2_7 . . 111.9(8) ?
C1_8 S1_8 Cu24 . . 120.5(4) ?
C1_8 S1_8 Cu27 . . 101.0(4) ?
Cu24 S1_8 Cu27 . . 138.17(14) ?
C1_8 S1_8 Cu29 . . 112.0(4) ?
Cu24 S1_8 Cu29 . . 88.23(11) ?
Cu27 S1_8 Cu29 . . 80.61(10) ?
C1_8 S1_8 Cu25 . . 104.3(4) ?
Cu24 S1_8 Cu25 . . 86.31(10) ?
Cu27 S1_8 Cu25 . . 77.87(9) ?
Cu29 S1_8 Cu25 . . 140.61(13) ?
C2_8 N1_8 H1A_8 . . 109.5 ?
C2_8 N1_8 H1B_8 . . 109.5 ?
H1A_8 N1_8 H1B_8 . . 109.5 ?
C2_8 N1_8 H1C_8 . . 109.5 ?
H1A_8 N1_8 H1C_8 . . 109.5 ?
H1B_8 N1_8 H1C_8 . . 109.5 ?
C2_8 C1_8 S1_8 . . 113.3(9) ?
C2_8 C1_8 H1AA_8 . . 108.9 ?
S1_8 C1_8 H1AA_8 . . 108.9 ?
C2_8 C1_8 H1AB_8 . . 108.9 ?
S1_8 C1_8 H1AB_8 . . 108.9 ?
H1AA_8 C1_8 H1AB_8 . . 107.7 ?
C1_8 C2_8 N1_8 . . 110.4(11) ?
C1_8 C2_8 C3_8 . . 111.0(11) ?
N1_8 C2_8 C3_8 . . 111.9(10) ?
C1_8 C2_8 H2_8 . . 107.8 ?
N1_8 C2_8 H2_8 . . 107.8 ?
C3_8 C2_8 H2_8 . . 107.8 ?
O1_8 C3_8 O2_8 . . 121.3(13) ?
O1_8 C3_8 C2_8 . . 121.7(12) ?
O2_8 C3_8 C2_8 . . 116.9(12) ?
C1_9 S1_9 Cu20 . . 116.2(3) ?
C1_9 S1_9 Cu27 . . 110.3(4) ?
Cu20 S1_9 Cu27 . . 90.28(10) ?
C1_9 S1_9 Cu18 . . 107.3(4) ?
Cu20 S1_9 Cu18 . . 76.31(9) ?
Cu27 S1_9 Cu18 . . 142.24(11) ?
C1_9 S1_9 Cu21 . . 103.4(3) ?
Cu20 S1_9 Cu21 . . 138.21(11) ?
Cu27 S1_9 Cu21 . . 87.75(10) ?
Cu18 S1_9 Cu21 . . 80.08(10) ?
C2_9 N1_9 H1A_9 . . 109.5 ?
C2_9 N1_9 H1B_9 . . 109.5 ?
H1A_9 N1_9 H1B_9 . . 109.5 ?
C2_9 N1_9 H1C_9 . . 109.5 ?
H1A_9 N1_9 H1C_9 . . 109.5 ?
H1B_9 N1_9 H1C_9 . . 109.5 ?
C2_9 C1_9 S1_9 . . 115.2(6) ?
C2_9 C1_9 H1D_9 . . 108.5 ?
S1_9 C1_9 H1D_9 . . 108.5 ?
C2_9 C1_9 H1DE_9 . . 108.5 ?
S1_9 C1_9 H1DE_9 . . 108.5 ?
H1D_9 C1_9 H1DE_9 . . 107.5 ?
C1_9 C2_9 C3_9 . . 110.2(7) ?
C1_9 C2_9 N1_9 . . 113.5(8) ?
C3_9 C2_9 N1_9 . . 108.8(8) ?
C1_9 C2_9 H2_9 . . 108.1 ?
C3_9 C2_9 H2_9 . . 108.1 ?
N1_9 C2_9 H2_9 . . 108.1 ?
O1_9 C3_9 O2_9 . . 124.9(9) ?
O1_9 C3_9 C2_9 . . 116.5(9) ?
O2_9 C3_9 C2_9 . . 118.3(10) ?
C1_10 S1_10 Cu31 . . 102.0(3) ?
C1_10 S1_10 Cu30 . . 119.2(3) ?
Cu31 S1_10 Cu30 . . 138.57(12) ?
C1_10 S1_10 Cu24 . . 110.4(4) ?
Cu31 S1_10 Cu24 . . 79.16(10) ?
Cu30 S1_10 Cu24 . . 89.92(11) ?
C1_10 S1_10 Cu23 . . 107.6(4) ?
Cu31 S1_10 Cu23 . . 79.26(10) ?
Cu30 S1_10 Cu23 . . 84.02(10) ?
Cu24 S1_10 Cu23 . . 139.33(12) ?
C2_10 N1_10 H1A_10 . . 109.5 ?
C2_10 N1_10 H1B_10 . . 109.5 ?
H1A_10 N1_10 H1B_10 . . 109.5 ?
C2_10 N1_10 H1C_10 . . 109.5 ?
H1A_10 N1_10 H1C_10 . . 109.5 ?
H1B_10 N1_10 H1C_10 . . 109.5 ?
C2_10 C1_10 S1_10 . . 114.5(6) ?
C2_10 C1_10 H1D_10 . . 108.6 ?
S1_10 C1_10 H1D_10 . . 108.6 ?
C2_10 C1_10 H1DE_10 . . 108.6 ?
S1_10 C1_10 H1DE_10 . . 108.6 ?
H1D_10 C1_10 H1DE_10 . . 107.6 ?
N1_10 C2_10 C3_10 . . 106.6(8) ?
N1_10 C2_10 C1_10 . . 112.5(8) ?
C3_10 C2_10 C1_10 . . 109.3(7) ?
N1_10 C2_10 H2_10 . . 109.5 ?
C3_10 C2_10 H2_10 . . 109.5 ?
C1_10 C2_10 H2_10 . . 109.5 ?
O1_10 C3_10 O2_10 . . 125.8(9) ?
O1_10 C3_10 C2_10 . . 120.8(10) ?
O2_10 C3_10 C2_10 . . 113.4(9) ?
C1_11 S1_11 Cu22 . . 114.0(3) ?
C1_11 S1_11 Cu18 . . 113.2(3) ?
Cu22 S1_11 Cu18 . . 90.15(10) ?
C1_11 S1_11 Cu23 . . 105.6(3) ?
Cu22 S1_11 Cu23 . . 81.82(9) ?
Cu18 S1_11 Cu23 . . 140.22(14) ?
C1_11 S1_11 Cu19 . . 107.0(3) ?
Cu22 S1_11 Cu19 . . 138.06(13) ?
Cu18 S1_11 Cu19 . . 81.51(9) ?
Cu23 S1_11 Cu19 . . 79.07(9) ?
C2_11 N1_11 H1A_11 . . 109.5 ?
C2_11 N1_11 H1B_11 . . 109.5 ?
H1A_11 N1_11 H1B_11 . . 109.5 ?
C2_11 N1_11 H1C_11 . . 109.5 ?
H1A_11 N1_11 H1C_11 . . 109.5 ?
H1B_11 N1_11 H1C_11 . . 109.5 ?
C2_11 C1_11 S1_11 . . 116.1(7) ?
C2_11 C1_11 H1AA_11 . . 108.3 ?
S1_11 C1_11 H1AA_11 . . 108.3 ?
C2_11 C1_11 H1AB_11 . . 108.3 ?
S1_11 C1_11 H1AB_11 . . 108.3 ?
H1AA_11 C1_11 H1AB_11 . . 107.4 ?
C3_11 C2_11 N1_11 . . 107.5(8) ?
C3_11 C2_11 C1_11 . . 110.2(10) ?
N1_11 C2_11 C1_11 . . 113.3(8) ?
C3_11 C2_11 H2_11 . . 108.6 ?
N1_11 C2_11 H2_11 . . 108.6 ?
C1_11 C2_11 H2_11 . . 108.6 ?
O1_11 C3_11 O2_11 . . 121.8(12) ?
O1_11 C3_11 C2_11 . . 122.6(10) ?
O2_11 C3_11 C2_11 . . 115.0(11) ?
C1_12 S1_12 Cu31 . . 114.3(3) ?
C1_12 S1_12 Cu20 . . 109.0(3) ?
Cu31 S1_12 Cu20 . . 136.06(11) ?
C1_12 S1_12 Cu19 . . 115.8(4) ?
Cu31 S1_12 Cu19 . . 92.02(11) ?
Cu20 S1_12 Cu19 . . 75.54(9) ?
C1_12 S1_12 Cu25 . . 102.6(4) ?
Cu31 S1_12 Cu25 . . 82.12(10) ?
Cu20 S1_12 Cu25 . . 81.52(10) ?
Cu19 S1_12 Cu25 . . 139.87(11) ?
C2_12 N1_12 H1A_12 . . 109.5 ?
C2_12 N1_12 H1B_12 . . 109.5 ?
H1A_12 N1_12 H1B_12 . . 109.5 ?
C2_12 N1_12 H1C_12 . . 109.5 ?
H1A_12 N1_12 H1C_12 . . 109.5 ?
H1B_12 N1_12 H1C_12 . . 109.5 ?
C2_12 C1_12 S1_12 . . 114.9(7) ?
C2_12 C1_12 H1AA_12 . . 108.5 ?
S1_12 C1_12 H1AA_12 . . 108.5 ?
C2_12 C1_12 H1AB_12 . . 108.5 ?
S1_12 C1_12 H1AB_12 . . 108.5 ?
H1AA_12 C1_12 H1AB_12 . . 107.5 ?
N1_12 C2_12 C1_12 . . 111.0(8) ?
N1_12 C2_12 C3_12 . . 109.5(8) ?
C1_12 C2_12 C3_12 . . 110.2(9) ?
N1_12 C2_12 H2_12 . . 108.7 ?
C1_12 C2_12 H2_12 . . 108.7 ?
C3_12 C2_12 H2_12 . . 108.7 ?
O1_12 C3_12 O2_12 . . 126.1(10) ?
O1_12 C3_12 C2_12 . . 118.2(10) ?
O2_12 C3_12 C2_12 . . 115.7(9) ?
H1A_13 O1_13 H1B_13 . . 112(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cl3 . 2.244(3) ?
Cu1 Cl1 . 2.320(3) ?
Cu1 Cl2 . 2.355(3) ?
Cu1 Cl6 4_546 2.572(3) ?
Cu1 Cu4 . 2.900(2) ?
Cu1 Cu2 . 3.048(2) ?
Cu2 S1_2 . 2.243(3) ?
Cu2 S1_3 . 2.267(3) ?
Cu2 Cl1 . 2.283(3) ?
Cu2 Cu4 . 2.734(2) ?
Cu2 Cu3 . 2.982(2) ?
Cu2 Cu6 . 3.018(2) ?
Cu3 S1_2 . 2.253(3) ?
Cu3 S1_5 . 2.26(4) ?
Cu3 S1A_5 . 2.28(5) ?
Cu3 Cl3 . 2.299(3) ?
Cu3 Cl15 . 2.673(3) ?
Cu3 Cu12 . 2.890(2) ?
Cu3 Cu15 . 2.914(2) ?
Cu3 Cu4 . 2.915(2) ?
Cu4 S1A_5 . 2.14(4) ?
Cu4 S1_3 . 2.223(3) ?
Cu4 S1_5 . 2.30(3) ?
Cu4 Cl2 . 2.318(3) ?
Cu4 Cu7 . 2.976(2) ?
Cu5 S1_1 . 2.21(3) ?
Cu5 S1_2 . 2.232(3) ?
Cu5 Cl4 . 2.288(3) ?
Cu5 S1A_1 . 2.31(6) ?
Cu5 Cu6 . 2.7449(19) ?
Cu5 Cu12 . 2.7721(18) ?
Cu5 Cu10 . 2.830(2) ?
Cu5 Cu11 . 2.8889(18) ?
Cu6 S1A_1 . 2.21(6) ?
Cu6 S1_1 . 2.29(3) ?
Cu6 S1_3 . 2.298(3) ?
Cu6 Cl7 . 2.363(3) ?
Cu6 Cl5 . 2.435(4) ?
Cu7 S1_3 . 2.230(4) ?
Cu7 S1A_6 . 2.234(17) ?
Cu7 S1_6 . 2.246(5) ?
Cu7 Cl10 . 2.328(3) ?
Cu7 Cu14 . 2.855(2) ?
Cu7 Cu8 . 2.916(3) ?
Cu8 S1A_1 . 2.10(6) ?
Cu8 S1A_6 . 2.248(18) ?
Cu8 S1_6 . 2.249(5) ?
Cu8 Cl9 . 2.255(4) ?
Cu8 S1_1 . 2.27(3) ?
Cu8 Cu9 . 3.052(3) ?
Cu9 Cl7 . 2.269(4) ?
Cu9 Cl10 . 2.292(3) ?
Cu9 Cl9 . 2.369(4) ?
Cu9 Cl7 2_556 2.576(3) ?
Cu10 S1_1 . 2.23(3) ?
Cu10 S1_4 . 2.236(3) ?
Cu10 S1A_1 . 2.27(6) ?
Cu10 Cl6 . 2.338(3) ?
Cu10 Cu12 . 2.906(2) ?
Cu10 Cu13 . 3.020(2) ?
Cu10 Cu11 . 3.036(2) ?
Cu11 Cl4 . 2.264(3) ?
Cu11 Cl8 . 2.308(3) ?
Cu11 Cl6 . 2.344(3) ?
Cu11 Cl2 4_556 2.593(3) ?
Cu11 Cu12 . 3.0223(19) ?
Cu12 S1_4 . 2.251(3) ?
Cu12 S1_2 . 2.263(3) ?
Cu12 Cl8 . 2.297(3) ?
Cu12 Cu15 . 3.009(2) ?
Cu13 S1A_6 . 2.228(18) ?
Cu13 S1_6 . 2.237(5) ?
Cu13 S1_4 . 2.293(4) ?
Cu13 Cl12 . 2.300(3) ?
Cu13 C1A_6 . 2.54(4) ?
Cu13 Cu14 . 2.966(2) ?
Cu13 Cu15 . 2.981(3) ?
Cu13 Cu16 . 3.048(2) ?
Cu14 S1_5 . 2.22(4) ?
Cu14 S1A_6 . 2.255(18) ?
Cu14 S1_6 . 2.274(4) ?
Cu14 S1A_5 . 2.29(5) ?
Cu14 Cl13 . 2.303(3) ?
Cu14 Cl11 . 2.682(3) ?
Cu14 Cu15 . 3.032(2) ?
Cu15 S1_5 . 2.15(3) ?
Cu15 S1_4 . 2.233(3) ?
Cu15 Cl14 . 2.310(3) ?
Cu15 S1A_5 . 2.37(4) ?
Cu16 Cl13 . 2.284(3) ?
Cu16 Cl12 . 2.289(3) ?
Cu16 Cl14 . 2.341(3) ?
Cu16 Cl17 . 2.604(3) ?
Cl17 Cu20 . 2.293(2) ?
Cl17 Cu17 . 2.358(3) ?
Cl18 Cu18 . 2.292(3) ?
Cl18 Cu17 . 2.312(3) ?
Cl19 Cu19 . 2.284(3) ?
Cl19 Cu17 . 2.300(3) ?
Cl20 Cu28 . 2.277(3) ?
Cl20 Cu27 . 2.298(3) ?
Cl21 Cu21 . 2.524(3) ?
Cl21 Cu18 . 2.767(3) ?
Cl22 Cu28 . 2.295(3) ?
Cl22 Cu21 . 2.363(3) ?
Cl22 Cu32 4 2.505(3) ?
Cl23 Cu29 . 2.286(3) ?
Cl23 Cu28 . 2.347(3) ?
Cl24 Cu26 . 2.279(3) ?
Cl24 Cu22 . 2.286(2) ?
Cl25 Cu30 . 2.312(2) ?
Cl25 Cu26 . 2.356(3) ?
Cl25 Cu26 2_655 2.570(3) ?
Cl26 Cu29 . 2.740(3) ?
Cl27 Cu26 . 2.287(3) ?
Cl27 Cu23 . 2.378(3) ?
Cl28 Cu25 . 2.463(3) ?
Cl29 Cu23 . 2.524(3) ?
Cl30 Cu32 . 2.297(3) ?
Cl30 Cu25 . 2.384(3) ?
Cl31 Cu31 . 2.289(3) ?
Cl31 Cu32 . 2.371(3) ?
Cl31 Cu28 4_545 2.626(3) ?
Cl32 Cu24 . 2.283(3) ?
Cl32 Cu32 . 2.311(3) ?
Cu17 Cl14 . 2.594(3) ?
Cu17 Cu20 . 2.9094(19) ?
Cu17 Cu19 . 3.0024(18) ?
Cu17 Cu18 . 3.0272(18) ?
Cu18 S1_11 . 2.229(3) ?
Cu18 S1_9 . 2.287(3) ?
Cu18 Cu20 . 2.7830(19) ?
Cu18 Cu21 . 2.9437(19) ?
Cu18 Cu19 . 2.9469(18) ?
Cu19 S1_12 . 2.259(3) ?
Cu19 S1_11 . 2.284(3) ?
Cu19 Cu20 . 2.7589(18) ?
Cu19 Cu23 . 2.9070(18) ?
Cu20 S1_9 . 2.217(2) ?
Cu20 S1_12 . 2.246(2) ?
Cu20 Cu25 . 2.9624(19) ?
Cu21 S1_7 . 2.277(3) ?
Cu21 S1_9 . 2.289(3) ?
Cu21 Cu22 . 2.7944(17) ?
Cu22 S1_11 . 2.221(3) ?
Cu22 S1_7 . 2.268(3) ?
Cu22 Cu30 . 2.6986(18) ?
Cu22 Cu26 . 2.8853(16) ?
Cu22 Cu23 . 2.9494(17) ?
Cu23 S1_11 . 2.282(3) ?
Cu23 S1_10 . 2.302(3) ?
Cu23 Cu31 . 2.882(2) ?
Cu23 Cu30 . 3.030(2) ?
Cu24 S1_8 . 2.222(3) ?
Cu24 S1_10 . 2.226(3) ?
Cu24 Cu31 . 2.830(2) ?
Cu24 Cu32 . 3.008(2) ?
Cu25 S1_8 . 2.291(3) ?
Cu25 S1_12 . 2.291(3) ?
Cu25 Cu27 . 2.8418(17) ?
Cu25 Cu31 . 2.959(2) ?
Cu26 Cu30 . 2.8768(19) ?
Cu26 Cu26 2_655 3.049(2) ?
Cu27 S1_9 . 2.224(3) ?
Cu27 S1_8 . 2.230(3) ?
Cu27 Cu28 . 2.8866(18) ?
Cu27 Cu29 . 2.901(2) ?
Cu28 Cu32 4 3.0548(18) ?
Cu29 S1_7 . 2.245(3) ?
Cu29 S1_8 . 2.255(3) ?
Cu30 S1_10 . 2.225(2) ?
Cu30 S1_7 . 2.238(2) ?
Cu31 S1_12 . 2.212(3) ?
Cu31 S1_10 . 2.215(3) ?
Cu31 Cu32 . 3.036(2) ?
S1_1 C1_1 . 1.837(19) ?
O1_1 C3_1 . 1.246(16) ?
O2_1 C3_1 . 1.272(17) ?
N1_1 C2_1 . 1.555(17) ?
N1_1 H1A_1 . 0.9100 ?
N1_1 H1B_1 . 0.9100 ?
N1_1 H1C_1 . 0.9100 ?
C1_1 C2_1 . 1.503(19) ?
C1_1 H1D_1 . 0.9900 ?
C1_1 H1E_1 . 0.9900 ?
C2_1 C3_1 . 1.518(16) ?
C2_1 H2_1 . 1.0000 ?
S1A_1 C1A_1 . 1.86(5) ?
O1A_1 C3A_1 . 1.17(6) ?
O2A_1 C3A_1 . 1.20(6) ?
N1A_1 C2A_1 . 1.45(5) ?
N1A_1 H1AA_1 . 0.9100 ?
N1A_1 H1AB_1 . 0.9100 ?
N1A_1 H1AC_1 . 0.9100 ?
C1A_1 C2A_1 . 1.26(7) ?
C1A_1 H1BA_1 . 0.9900 ?
C1A_1 H1BB_1 . 0.9900 ?
C2A_1 C3A_1 . 1.54(6) ?
C2A_1 H2A_1 . 1.0000 ?
S1_2 C1_2 . 1.835(11) ?
O1_2 C3_2 . 1.235(15) ?
O2_2 C3_2 . 1.302(16) ?
N1_2 C2_2 . 1.553(15) ?
N1_2 H1A_2 . 0.9100 ?
N1_2 H1B_2 . 0.9100 ?
N1_2 H1C_2 . 0.9100 ?
C1_2 C2_2 . 1.520(15) ?
C1_2 H1AA_2 . 0.9900 ?
C1_2 H1AB_2 . 0.9900 ?
C2_2 C3_2 . 1.499(16) ?
C2_2 H2_2 . 1.0000 ?
S1_3 C1_3 . 1.824(8) ?
O1_3 C3_3 . 1.260(11) ?
O2_3 C3_3 . 1.248(11) ?
N1_3 C2_3 . 1.482(11) ?
N1_3 H1A_3 . 0.9100 ?
N1_3 H1B_3 . 0.9100 ?
N1_3 H1C_3 . 0.9100 ?
C1_3 C2_3 . 1.517(11) ?
C1_3 H1D_3 . 0.9900 ?
C1_3 H1DE_3 . 0.9900 ?
C2_3 C3_3 . 1.513(11) ?
C2_3 H2_3 . 1.0000 ?
S1_4 C1_4 . 1.826(9) ?
O1_4 C3_4 . 1.208(12) ?
O2_4 C3_4 . 1.314(13) ?
N1_4 C2_4 . 1.509(13) ?
N1_4 H1A_4 . 0.9100 ?
N1_4 H1B_4 . 0.9100 ?
N1_4 H1C_4 . 0.9100 ?
C1_4 C2_4 . 1.531(13) ?
C1_4 H1AA_4 . 0.9900 ?
C1_4 H1AB_4 . 0.9900 ?
C2_4 C3_4 . 1.496(13) ?
C2_4 H2_4 . 1.0000 ?
S1_5 C1_5 . 1.819(19) ?
O1_5 C3_5 . 1.245(17) ?
O2_5 C3_5 . 1.273(17) ?
N1_5 C2_5 . 1.535(17) ?
N1_5 H1A_5 . 0.9100 ?
N1_5 H1B_5 . 0.9100 ?
N1_5 H1C_5 . 0.9100 ?
C1_5 C2_5 . 1.486(19) ?
C1_5 H1AA_5 . 0.9900 ?
C1_5 H1AB_5 . 0.9900 ?
C2_5 C3_5 . 1.525(17) ?
C2_5 H2_5 . 1.0000 ?
S1A_5 C1A_5 . 1.92(3) ?
O1A_5 C3A_5 . 1.37(3) ?
O2A_5 C3A_5 . 1.16(3) ?
N1A_5 C2A_5 . 1.37(4) ?
N1A_5 H1A1_5 . 0.9100 ?
N1A_5 H1A2_5 . 0.9100 ?
N1A_5 H1A3_5 . 0.9100 ?
C1A_5 C2A_5 . 1.84(5) ?
C1A_5 H1AC_5 . 0.9900 ?
C1A_5 H1AD_5 . 0.9900 ?
C2A_5 C3A_5 . 1.57(3) ?
C2A_5 H2A_5 . 1.0000 ?
S1_6 C1_6 . 1.878(14) ?
O1_6 C3_6 . 1.214(11) ?
O2_6 C3_6 . 1.222(11) ?
N1_6 C2_6 . 1.558(16) ?
N1_6 H1A_6 . 0.9100 ?
N1_6 H1B_6 . 0.9100 ?
N1_6 H1C_6 . 0.9100 ?
C1_6 C2_6 . 1.502(17) ?
C1_6 H1D_6 . 0.9900 ?
C1_6 H1E_6 . 0.9900 ?
C2_6 C3_6 . 1.594(16) ?
C2_6 H2_6 . 1.0000 ?
O4_6 H4A_6 . 0.8401(15) ?
O4_6 H4B_6 . 0.8400(17) ?
S1A_6 C1A_6 . 1.877(19) ?
O1A_6 C3A_6 . 1.211(14) ?
O2A_6 C3A_6 . 1.214(14) ?
N1A_6 C2A_6 . 1.57(2) ?
N1A_6 H1AA_6 . 0.9100 ?
N1A_6 H1AB_6 . 0.9100 ?
N1A_6 H1AC_6 . 0.9100 ?
C1A_6 C2A_6 . 1.59(7) ?
C1A_6 H1BA_6 . 0.9900 ?
C1A_6 H1BB_6 . 0.9900 ?
C2A_6 C3A_6 . 1.61(2) ?
C2A_6 H2A_6 . 1.0000 ?
S1_7 C1_7 . 1.840(9) ?
O1_7 C3_7 . 1.222(10) ?
O2_7 C3_7 . 1.312(11) ?
N1_7 C2_7 . 1.499(11) ?
N1_7 H1A_7 . 0.9100 ?
N1_7 H1B_7 . 0.9100 ?
N1_7 H1C_7 . 0.9100 ?
C1_7 C2_7 . 1.493(11) ?
C1_7 H1AA_7 . 0.9900 ?
C1_7 H1AB_7 . 0.9900 ?
C2_7 C3_7 . 1.500(11) ?
C2_7 H2_7 . 1.0000 ?
S1_8 C1_8 . 1.823(11) ?
O1_8 C3_8 . 1.234(13) ?
O2_8 C3_8 . 1.309(13) ?
N1_8 C2_8 . 1.509(13) ?
N1_8 H1A_8 . 0.9100 ?
N1_8 H1B_8 . 0.9100 ?
N1_8 H1C_8 . 0.9100 ?
C1_8 C2_8 . 1.485(14) ?
C1_8 H1AA_8 . 0.9900 ?
C1_8 H1AB_8 . 0.9900 ?
C2_8 C3_8 . 1.537(14) ?
C2_8 H2_8 . 1.0000 ?
S1_9 C1_9 . 1.832(8) ?
O1_9 C3_9 . 1.226(11) ?
O2_9 C3_9 . 1.252(11) ?
N1_9 C2_9 . 1.523(12) ?
N1_9 H1A_9 . 0.9100 ?
N1_9 H1B_9 . 0.9100 ?
N1_9 H1C_9 . 0.9100 ?
C1_9 C2_9 . 1.496(11) ?
C1_9 H1D_9 . 0.9900 ?
C1_9 H1DE_9 . 0.9900 ?
C2_9 C3_9 . 1.513(11) ?
C2_9 H2_9 . 1.0000 ?
S1_10 C1_10 . 1.825(8) ?
O1_10 C3_10 . 1.221(11) ?
O2_10 C3_10 . 1.270(11) ?
N1_10 C2_10 . 1.487(11) ?
N1_10 H1A_10 . 0.9100 ?
N1_10 H1B_10 . 0.9100 ?
N1_10 H1C_10 . 0.9100 ?
C1_10 C2_10 . 1.540(11) ?
C1_10 H1D_10 . 0.9900 ?
C1_10 H1DE_10 . 0.9900 ?
C2_10 C3_10 . 1.538(12) ?
C2_10 H2_10 . 1.0000 ?
S1_11 C1_11 . 1.830(10) ?
O1_11 C3_11 . 1.211(13) ?
O2_11 C3_11 . 1.290(12) ?
N1_11 C2_11 . 1.491(11) ?
N1_11 H1A_11 . 0.9100 ?
N1_11 H1B_11 . 0.9100 ?
N1_11 H1C_11 . 0.9100 ?
C1_11 C2_11 . 1.501(13) ?
C1_11 H1AA_11 . 0.9900 ?
C1_11 H1AB_11 . 0.9900 ?
C2_11 C3_11 . 1.489(13) ?
C2_11 H2_11 . 1.0000 ?
S1_12 C1_12 . 1.823(8) ?
O1_12 C3_12 . 1.226(12) ?
O2_12 C3_12 . 1.269(12) ?
N1_12 C2_12 . 1.501(11) ?
N1_12 H1A_12 . 0.9100 ?
N1_12 H1B_12 . 0.9100 ?
N1_12 H1C_12 . 0.9100 ?
C1_12 C2_12 . 1.514(12) ?
C1_12 H1AA_12 . 0.9900 ?
C1_12 H1AB_12 . 0.9900 ?
C2_12 C3_12 . 1.522(12) ?
C2_12 H2_12 . 1.0000 ?
O1_13 H1A_13 . 0.82(3) ?
O1_13 H1B_13 . 0.83(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1_1 H1A_1 Cl6 . 0.91 2.73 3.554(19) 151 yes
N1_1 H1A_1 Cl16 . 0.91 2.66 3.148(16) 115 yes
N1_1 H1B_1 Cl3 4_556 0.91 2.81 3.42(2) 126 yes
N1A_1 H1AA_1 Cl7 . 0.91 2.74 3.34(4) 125 yes
N1A_1 H1AA_1 Cl9 . 0.91 2.54 3.28(3) 138 yes
N1_2 H1A_2 Cl4 . 0.91 2.78 3.395(15) 126 yes
N1_2 H1A_2 O2A_5 4_556 0.91 2.48 3.04(2) 120 yes
N1_2 H1C_2 Cl5 . 0.91 2.19 3.101(15) 175 yes
N1_3 H1A_3 Cl10 . 0.91 2.69 3.592(9) 171 yes
N1_3 H1B_3 O2_3 . 0.91 2.13 2.605(10) 112 yes
N1_3 H1C_3 Cl2 . 0.91 2.53 3.306(8) 143 yes
N1_3 H1C_3 Cl11 . 0.91 2.68 3.228(9) 120 yes
N1_4 H1B_4 Cl15 . 0.91 2.44 3.199(10) 141 yes
N1_4 H1B_4 S1_4 . 0.91 2.82 3.300(10) 114 yes
N1_5 H1B_5 O2_12 . 0.91 2.36 3.14(3) 144 yes
N1_5 H1C_5 Cl11 . 0.91 2.76 3.46(2) 134 yes
N1_5 H1C_5 Cl13 . 0.91 2.49 3.24(2) 139 yes
N1A_5 H1A2_5 Cl2 . 0.91 2.74 3.46(2) 137 yes
N1A_5 H1A2_5 Cl11 . 0.91 2.42 2.99(2) 121 yes
N1A_5 H1A2_5 S1A_5 . 0.91 2.68 3.22(4) 119 yes
N1A_5 H1A3_5 Cl4 4_546 0.91 2.82 3.49(3) 132 yes
N1_6 H1B_6 O3_6 . 0.91 1.92 2.70(3) 142 yes
N1_6 H1C_6 Cl16 . 0.91 2.53 3.311(16) 145 yes
N1_6 H1C_6 S1_6 . 0.91 2.89 3.330(16) 111 yes
N1A_6 H1AC_6 Cl11 . 0.91 2.74 3.60(7) 158 yes
N1_7 H1B_7 Cl23 . 0.91 2.77 3.435(9) 131 yes
N1_7 H1B_7 Cl26 . 0.91 2.58 3.315(9) 138 yes
N1_7 H1C_7 O1_13 . 0.91 1.99 2.803(12) 148 yes
N1_8 H1C_8 Cl26 . 0.91 2.51 3.370(12) 158 yes
N1_8 H1C_8 S1_8 . 0.91 2.83 3.286(13) 112 yes
N1_9 H1A_9 Cl20 . 0.91 2.85 3.585(9) 139 yes
N1_9 H1A_9 O1_10 4 0.91 2.12 2.796(11) 130 yes
N1_9 H1B_9 O4_6 . 0.91 2.01 2.86(3) 154 yes
N1_9 H1C_9 Cl17 . 0.91 2.79 3.348(9) 121 yes
N1_9 H1C_9 Cl28 . 0.91 2.45 3.211(9) 142 yes
N1_10 H1B_10 Cl25 . 0.91 2.77 3.239(9) 113 yes
N1_10 H1B_10 Cl26 . 0.91 2.57 3.363(8) 146 yes
N1_10 H1C_10 O2_9 4_545 0.91 2.15 2.856(12) 134 yes
N1_11 H1A_11 O1_13 2_655 0.91 2.08 2.971(13) 167 yes
N1_11 H1C_11 Cl21 . 0.91 2.61 3.362(10) 141 yes
N1_11 H1C_11 Cl24 . 0.91 2.61 3.235(9) 126 yes
N1_12 H1A_12 Cl31 . 0.91 2.92 3.387(9) 113 yes
N1_12 H1C_12 Cl29 . 0.91 2.44 3.316(9) 161 yes
O4_6 H4B_6 Cl12 . 0.8400(17) 2.89(10) 3.32(3) 114(8) yes
O4_6 H4B_6 O3_6 . 0.8400(17) 1.76(7) 2.51(4) 148(10) yes
O1_13 H1A_13 Cl25 . 0.82(3) 2.97(3) 3.501(9) 125(2) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu5 S1_1 C1_1 C2_1 . . . . 173(2) ?
Cu10 S1_1 C1_1 C2_1 . . . . 89(3) ?
Cu8 S1_1 C1_1 C2_1 . . . . -10(3) ?
Cu6 S1_1 C1_1 C2_1 . . . . -108(3) ?
S1_1 C1_1 C2_1 C3_1 . . . . 166.7(19) ?
S1_1 C1_1 C2_1 N1_1 . . . . -74(3) ?
C1_1 C2_1 C3_1 O1_1 . . . . 140(3) ?
N1_1 C2_1 C3_1 O1_1 . . . . 19(3) ?
C1_1 C2_1 C3_1 O2_1 . . . . -35(3) ?
N1_1 C2_1 C3_1 O2_1 . . . . -156(2) ?
Cu8 S1A_1 C1A_1 C2A_1 . . . . 81(6) ?
Cu6 S1A_1 C1A_1 C2A_1 . . . . -24(7) ?
Cu10 S1A_1 C1A_1 C2A_1 . . . . 177(5) ?
Cu5 S1A_1 C1A_1 C2A_1 . . . . -103(6) ?
S1A_1 C1A_1 C2A_1 N1A_1 . . . . -78(6) ?
S1A_1 C1A_1 C2A_1 C3A_1 . . . . 147(5) ?
C1A_1 C2A_1 C3A_1 O1A_1 . . . . 107(7) ?
N1A_1 C2A_1 C3A_1 O1A_1 . . . . -25(7) ?
C1A_1 C2A_1 C3A_1 O2A_1 . . . . -71(8) ?
N1A_1 C2A_1 C3A_1 O2A_1 . . . . 157(4) ?
Cu5 S1_2 C1_2 C2_2 . . . . 79.5(10) ?
Cu2 S1_2 C1_2 C2_2 . . . . -24.2(11) ?
Cu3 S1_2 C1_2 C2_2 . . . . -114.6(9) ?
Cu12 S1_2 C1_2 C2_2 . . . . 161.2(9) ?
S1_2 C1_2 C2_2 C3_2 . . . . 163.3(12) ?
S1_2 C1_2 C2_2 N1_2 . . . . -73.6(15) ?
C1_2 C2_2 C3_2 O1_2 . . . . 141(2) ?
N1_2 C2_2 C3_2 O1_2 . . . . 14(3) ?
C1_2 C2_2 C3_2 O2_2 . . . . -25(3) ?
N1_2 C2_2 C3_2 O2_2 . . . . -152(2) ?
Cu4 S1_3 C1_3 C2_3 . . . . -6.5(11) ?
Cu7 S1_3 C1_3 C2_3 . . . . 86.9(9) ?
Cu2 S1_3 C1_3 C2_3 . . . . -88.6(9) ?
Cu6 S1_3 C1_3 C2_3 . . . . -174.8(8) ?
S1_3 C1_3 C2_3 N1_3 . . . . -64.4(11) ?
S1_3 C1_3 C2_3 C3_3 . . . . 174.3(8) ?
N1_3 C2_3 C3_3 O2_3 . . . . -3.6(12) ?
C1_3 C2_3 C3_3 O2_3 . . . . 119.2(11) ?
N1_3 C2_3 C3_3 O1_3 . . . . 174.8(8) ?
C1_3 C2_3 C3_3 O1_3 . . . . -62.4(12) ?
Cu15 S1_4 C1_4 C2_4 . . . . -3.7(12) ?
Cu10 S1_4 C1_4 C2_4 . . . . 177.8(9) ?
Cu12 S1_4 C1_4 C2_4 . . . . 92.3(9) ?
Cu13 S1_4 C1_4 C2_4 . . . . -94.7(10) ?
S1_4 C1_4 C2_4 C3_4 . . . . 167.2(10) ?
S1_4 C1_4 C2_4 N1_4 . . . . -70.6(12) ?
N1_4 C2_4 C3_4 O1_4 . . . . 18.0(18) ?
C1_4 C2_4 C3_4 O1_4 . . . . 141.5(14) ?
N1_4 C2_4 C3_4 O2_4 . . . . -157.4(12) ?
C1_4 C2_4 C3_4 O2_4 . . . . -33.9(18) ?
Cu15 S1_5 C1_5 C2_5 . . . . -78(3) ?
Cu14 S1_5 C1_5 C2_5 . . . . 21(4) ?
Cu3 S1_5 C1_5 C2_5 . . . . -164(3) ?
Cu4 S1_5 C1_5 C2_5 . . . . 114(3) ?
S1_5 C1_5 C2_5 C3_5 . . . . 161(2) ?
S1_5 C1_5 C2_5 N1_5 . . . . -73(3) ?
C1_5 C2_5 C3_5 O1_5 . . . . -44(3) ?
N1_5 C2_5 C3_5 O1_5 . . . . -170(2) ?
C1_5 C2_5 C3_5 O2_5 . . . . 144(3) ?
N1_5 C2_5 C3_5 O2_5 . . . . 18(3) ?
S1A_5 C1A_5 C2A_5 N1A_5 . . . . -73(3) ?
S1A_5 C1A_5 C2A_5 C3A_5 . . . . 166(2) ?
N1A_5 C2A_5 C3A_5 O2A_5 . . . . 24(4) ?
C1A_5 C2A_5 C3A_5 O2A_5 . . . . 139(3) ?
N1A_5 C2A_5 C3A_5 O1A_5 . . . . -158(3) ?
C1A_5 C2A_5 C3A_5 O1A_5 . . . . -43(3) ?
Cu13 S1_6 C1_6 C2_6 . . . . -8.7(14) ?
Cu7 S1_6 C1_6 C2_6 . . . . -177.8(11) ?
Cu8 S1_6 C1_6 C2_6 . . . . 99.0(12) ?
Cu14 S1_6 C1_6 C2_6 . . . . -97.9(12) ?
S1_6 C1_6 C2_6 N1_6 . . . . -80.6(15) ?
S1_6 C1_6 C2_6 C3_6 . . . . 168.9(11) ?
C1_6 C2_6 C3_6 O1_6 . . . . 129(2) ?
N1_6 C2_6 C3_6 O1_6 . . . . 17(3) ?
C1_6 C2_6 C3_6 O2_6 . . . . -52(3) ?
N1_6 C2_6 C3_6 O2_6 . . . . -165(2) ?
Cu13 S1A_6 C1A_6 C2A_6 . . . . -157(3) ?
Cu7 S1A_6 C1A_6 C2A_6 . . . . 46(4) ?
Cu8 S1A_6 C1A_6 C2A_6 . . . . -70(3) ?
Cu14 S1A_6 C1A_6 C2A_6 . . . . 121(2) ?
Cu7 S1A_6 C1A_6 Cu13 . . . . -157(2) ?
Cu8 S1A_6 C1A_6 Cu13 . . . . 86.5(14) ?
Cu14 S1A_6 C1A_6 Cu13 . . . . -82.4(8) ?
S1A_6 C1A_6 C2A_6 N1A_6 . . . . -81(5) ?
Cu13 C1A_6 C2A_6 N1A_6 . . . . -131(6) ?
S1A_6 C1A_6 C2A_6 C3A_6 . . . . 128(4) ?
Cu13 C1A_6 C2A_6 C3A_6 . . . . 79(7) ?
N1A_6 C2A_6 C3A_6 O1A_6 . . . . 77(10) ?
C1A_6 C2A_6 C3A_6 O1A_6 . . . . -154(4) ?
N1A_6 C2A_6 C3A_6 O2A_6 . . . . -106(10) ?
C1A_6 C2A_6 C3A_6 O2A_6 . . . . 23(4) ?
Cu30 S1_7 C1_7 C2_7 . . . . 110.9(6) ?
Cu29 S1_7 C1_7 C2_7 . . . . 11.1(8) ?
Cu22 S1_7 C1_7 C2_7 . . . . -173.0(6) ?
Cu21 S1_7 C1_7 C2_7 . . . . -94.3(6) ?
S1_7 C1_7 C2_7 N1_7 . . . . -67.5(9) ?
S1_7 C1_7 C2_7 C3_7 . . . . 169.0(7) ?
C1_7 C2_7 C3_7 O1_7 . . . . 129.1(10) ?
N1_7 C2_7 C3_7 O1_7 . . . . 4.0(14) ?
C1_7 C2_7 C3_7 O2_7 . . . . -50.7(11) ?
N1_7 C2_7 C3_7 O2_7 . . . . -175.7(9) ?
Cu24 S1_8 C1_8 C2_8 . . . . -2.2(11) ?
Cu27 S1_8 C1_8 C2_8 . . . . -176.5(8) ?
Cu29 S1_8 C1_8 C2_8 . . . . 99.3(9) ?
Cu25 S1_8 C1_8 C2_8 . . . . -96.3(9) ?
S1_8 C1_8 C2_8 N1_8 . . . . -71.9(12) ?
S1_8 C1_8 C2_8 C3_8 . . . . 163.4(9) ?
C1_8 C2_8 C3_8 O1_8 . . . . 114.5(17) ?
N1_8 C2_8 C3_8 O1_8 . . . . -9(2) ?
C1_8 C2_8 C3_8 O2_8 . . . . -63.2(18) ?
N1_8 C2_8 C3_8 O2_8 . . . . 173.0(14) ?
Cu20 S1_9 C1_9 C2_9 . . . . -10.2(10) ?
Cu27 S1_9 C1_9 C2_9 . . . . 90.7(8) ?
Cu18 S1_9 C1_9 C2_9 . . . . -93.1(8) ?
Cu21 S1_9 C1_9 C2_9 . . . . -176.7(7) ?
S1_9 C1_9 C2_9 C3_9 . . . . 176.4(8) ?
S1_9 C1_9 C2_9 N1_9 . . . . -61.3(10) ?
C1_9 C2_9 C3_9 O1_9 . . . . -57.1(13) ?
N1_9 C2_9 C3_9 O1_9 . . . . 177.9(9) ?
C1_9 C2_9 C3_9 O2_9 . . . . 116.8(11) ?
N1_9 C2_9 C3_9 O2_9 . . . . -8.2(12) ?
Cu31 S1_10 C1_10 C2_10 . . . . 176.7(7) ?
Cu30 S1_10 C1_10 C2_10 . . . . -8.0(10) ?
Cu24 S1_10 C1_10 C2_10 . . . . 93.9(8) ?
Cu23 S1_10 C1_10 C2_10 . . . . -100.9(8) ?
S1_10 C1_10 C2_10 N1_10 . . . . -61.7(10) ?
S1_10 C1_10 C2_10 C3_10 . . . . -179.8(7) ?
N1_10 C2_10 C3_10 O1_10 . . . . -6.8(12) ?
C1_10 C2_10 C3_10 O1_10 . . . . 115.0(10) ?
N1_10 C2_10 C3_10 O2_10 . . . . 175.3(8) ?
C1_10 C2_10 C3_10 O2_10 . . . . -62.9(12) ?
Cu22 S1_11 C1_11 C2_11 . . . . 73.4(8) ?
Cu18 S1_11 C1_11 C2_11 . . . . -27.8(9) ?
Cu23 S1_11 C1_11 C2_11 . . . . 161.2(7) ?
Cu19 S1_11 C1_11 C2_11 . . . . -115.7(7) ?
S1_11 C1_11 C2_11 C3_11 . . . . 162.7(7) ?
S1_11 C1_11 C2_11 N1_11 . . . . -76.8(10) ?
N1_11 C2_11 C3_11 O1_11 . . . . -4.1(18) ?
C1_11 C2_11 C3_11 O1_11 . . . . 119.8(14) ?
N1_11 C2_11 C3_11 O2_11 . . . . 167.0(12) ?
C1_11 C2_11 C3_11 O2_11 . . . . -69.1(14) ?
Cu31 S1_12 C1_12 C2_12 . . . . 83.5(7) ?
Cu20 S1_12 C1_12 C2_12 . . . . -104.3(7) ?
Cu19 S1_12 C1_12 C2_12 . . . . -21.6(8) ?
Cu25 S1_12 C1_12 C2_12 . . . . 170.4(6) ?
S1_12 C1_12 C2_12 N1_12 . . . . -69.9(10) ?
S1_12 C1_12 C2_12 C3_12 . . . . 168.6(7) ?
N1_12 C2_12 C3_12 O1_12 . . . . -3.2(17) ?
C1_12 C2_12 C3_12 O1_12 . . . . 119.2(13) ?
N1_12 C2_12 C3_12 O2_12 . . . . 175.4(11) ?
C1_12 C2_12 C3_12 O2_12 . . . . -62.3(14) ?

_cod_database_fobs_code 2022339
