#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:26:51 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/19/2311956.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_2311956
loop_
_publ_author_name
'Fan, Le Qing'
'Zhu, Xiao Tong'
_publ_section_title
;
 Syntheses and crystal structures of two heterometallic iodoplumbates
 containing mixed-valence copper(I/II).
;
_journal_coeditor_code           OV3096
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1098
_journal_page_last               1103
_journal_paper_doi               10.1107/S2053229617015807
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C16 H36 N)2 [Cu5 Pb6 (C3 H6 N1 S2)2 I18]'
_chemical_formula_moiety         'C38 H84 Cu5 I18 N4 Pb6 S4'
_chemical_formula_sum            'C38 H84 Cu5 I18 N4 Pb6 S4'
_chemical_formula_weight         4570.37
_chemical_name_systematic
;Poly[tetra-n-butylammonium
[bis(μ₂-dimethyldithiocarbamato)dodeca-μ₃-iodido-hexa-μ₂-iodido-tetracopper(I)copper(II)hexalead(II)]]
;
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.449(3)
_cell_angle_beta                 92.316(3)
_cell_angle_gamma                119.009(4)
_cell_formula_units_Z            1
_cell_length_a                   13.5451(18)
_cell_length_b                   13.8890(19)
_cell_length_c                   14.4514(12)
_cell_measurement_reflns_used    4164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0088
_cell_volume                     2361.0(5)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2007)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2007)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2007)
;
_computing_molecular_graphics
;
XP (Sheldrick, 1998)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       '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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15026
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.753
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2007)
;
_exptl_crystal_colour            Gray
_exptl_crystal_density_diffrn    3.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1995
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.251
_refine_diff_density_min         -2.973
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         8225
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.0230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                5419
_reflns_number_total             8225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ov3096sup1.cif
_cod_data_source_block           I
_cod_database_code               2311956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Pb Pb1 0.78395(4) 0.54800(5) 0.14198(4) 0.04921(17) Uani d . 1 1
Pb Pb2 0.44999(4) 0.55866(5) 0.13182(4) 0.04591(16) Uani d . 1 1
Pb Pb3 0.10823(4) 0.54407(5) 0.14509(4) 0.05083(17) Uani d . 1 1
I I1 0.87323(8) 0.75541(9) 0.28315(7) 0.0701(3) Uani d . 1 1
I I2 0.88582(9) 0.41767(11) 0.24340(8) 0.0737(4) Uani d . 1 1
I I3 1.00233(7) 0.66921(8) 0.03035(6) 0.0508(2) Uani d . 1 1
I I4 0.66799(7) 0.33047(8) -0.02209(7) 0.0533(3) Uani d . 1 1
I I5 0.66716(7) 0.66489(8) 0.01621(6) 0.0484(2) Uani d . 1 1
I I6 0.56146(7) 0.45017(7) 0.25881(6) 0.0448(2) Uani d . 1 1
I I7 0.55174(8) 0.75647(8) 0.29859(7) 0.0548(3) Uani d . 1 1
I I8 0.22709(7) 0.41926(7) 0.23799(6) 0.0438(2) Uani d . 1 1
I I9 0.22479(10) 0.71448(9) 0.31892(8) 0.0738(3) Uani d . 1 1
Cu Cu1 0.5000 0.5000 0.5000 0.0432(6) Uani d S 1 2
Cu Cu2 0.67072(14) 0.66172(16) 0.34186(13) 0.0599(5) Uani d . 1 1
Cu Cu3 0.34868(15) 0.61775(16) 0.34117(13) 0.0598(5) Uani d . 1 1
S S1 0.6747(3) 0.6552(3) 0.5045(2) 0.0477(8) Uani d . 1 1
S S2 0.6244(3) 0.4301(3) 0.5121(2) 0.0476(8) Uani d . 1 1
N N1 0.2781(12) 0.0559(11) 0.2225(11) 0.080(4) Uani d . 1 1
N N2 0.8389(9) 0.6019(11) 0.5184(7) 0.058(3) Uani d . 1 1
C C1 0.7289(10) 0.5653(12) 0.5128(9) 0.048(3) Uani d . 1 1
C C2 0.9218(11) 0.7195(14) 0.5339(12) 0.088(6) Uani d . 1 1
H H2A 0.8834 0.7622 0.5339 0.132 Uiso calc R 1 1
H H2B 0.9720 0.7386 0.4852 0.132 Uiso calc R 1 1
H H2C 0.9648 0.7352 0.5930 0.132 Uiso calc R 1 1
C C3 0.8793(13) 0.5204(15) 0.5157(12) 0.087(6) Uani d . 1 1
H H3A 0.8156 0.4468 0.5054 0.131 Uiso calc R 1 1
H H3B 0.9212 0.5293 0.5739 0.131 Uiso calc R 1 1
H H3C 0.9275 0.5320 0.4660 0.131 Uiso calc R 1 1
C C4 0.4025(16) 0.1434(13) 0.2611(14) 0.095(6) Uani d . 1 1
H H4A 0.4419 0.1849 0.2109 0.115 Uiso calc R 1 1
H H4B 0.3999 0.1952 0.3087 0.115 Uiso calc R 1 1
C C5 0.4693(16) 0.094(2) 0.302(2) 0.145(10) Uani d . 1 1
H H5A 0.4275 0.0494 0.3499 0.174 Uiso calc R 1 1
H H5B 0.4734 0.0438 0.2534 0.174 Uiso calc R 1 1
C C6 0.582(2) 0.170(2) 0.342(2) 0.168(11) Uani d . 1 1
H H6A 0.6255 0.2084 0.2916 0.201 Uiso calc R 1 1
H H6B 0.5783 0.2244 0.3848 0.201 Uiso calc R 1 1
C C7 0.646(2) 0.129(3) 0.389(2) 0.222(16) Uani d . 1 1
H H7A 0.7182 0.1905 0.4138 0.333 Uiso calc R 1 1
H H7B 0.6577 0.0800 0.3465 0.333 Uiso calc R 1 1
H H7C 0.6056 0.0905 0.4392 0.333 Uiso calc R 1 1
C C8 0.2199(13) -0.0153(13) 0.2973(12) 0.078(5) Uani d . 1 1
H H8A 0.2609 -0.0535 0.3135 0.093 Uiso calc R 1 1
H H8B 0.1446 -0.0712 0.2714 0.093 Uiso calc R 1 1
C C9 0.2082(17) 0.0426(16) 0.3871(15) 0.103(7) Uani d . 1 1
H H9A 0.2810 0.1054 0.4104 0.124 Uiso calc R 1 1
H H9B 0.1552 0.0693 0.3751 0.124 Uiso calc R 1 1
C C10 0.1657(17) -0.0396(17) 0.4582(14) 0.103(6) Uani d . 1 1
H H10A 0.0936 -0.1026 0.4335 0.124 Uiso calc R 1 1
H H10B 0.2189 -0.0664 0.4688 0.124 Uiso calc R 1 1
C C11 0.1509(16) 0.0091(17) 0.5492(14) 0.113(7) Uani d . 1 1
H H11A 0.1251 -0.0458 0.5921 0.170 Uiso calc R 1 1
H H11B 0.0961 0.0332 0.5396 0.170 Uiso calc R 1 1
H H11C 0.2221 0.0712 0.5742 0.170 Uiso calc R 1 1
C C12 0.2168(18) 0.1191(17) 0.1949(15) 0.105(7) Uani d . 1 1
H H12A 0.2140 0.1619 0.2500 0.126 Uiso calc R 1 1
H H12B 0.2602 0.1707 0.1516 0.126 Uiso calc R 1 1
C C13 0.096(2) 0.044(2) 0.1499(18) 0.145(10) Uani d . 1 1
H H13A 0.0999 0.0124 0.0888 0.174 Uiso calc R 1 1
H H13B 0.0575 -0.0168 0.1873 0.174 Uiso calc R 1 1
C C14 0.033(3) 0.095(2) 0.141(3) 0.29(3) Uani d D 1 1
H H14A 0.0851 0.1735 0.1576 0.352 Uiso calc R 1 1
H H14B 0.0116 0.0865 0.0744 0.352 Uiso calc R 1 1
C C15 -0.059(3) 0.073(4) 0.183(3) 0.30(3) Uani d D 1 1
H H15A -0.0924 0.1140 0.1592 0.457 Uiso calc R 1 1
H H15B -0.0392 0.0929 0.2484 0.457 Uiso calc R 1 1
H H15C -0.1117 -0.0051 0.1706 0.457 Uiso calc R 1 1
C C16 0.2782(13) -0.0207(12) 0.1408(11) 0.069(4) Uani d . 1 1
H H16A 0.2003 -0.0757 0.1204 0.083 Uiso calc R 1 1
H H16B 0.3164 -0.0595 0.1625 0.083 Uiso calc R 1 1
C C17 0.3364(16) 0.0386(14) 0.0553(13) 0.089(6) Uani d . 1 1
H H17A 0.3036 0.0830 0.0356 0.107 Uiso calc R 1 1
H H17B 0.4167 0.0874 0.0722 0.107 Uiso calc R 1 1
C C18 0.3194(16) -0.0474(16) -0.0229(14) 0.098(6) Uani d . 1 1
H H18A 0.2391 -0.0987 -0.0369 0.118 Uiso calc R 1 1
H H18B 0.3559 -0.0889 -0.0040 0.118 Uiso calc R 1 1
C C19 0.3686(19) 0.007(2) -0.1086(16) 0.151(10) Uani d . 1 1
H H19A 0.3570 -0.0491 -0.1580 0.227 Uiso calc R 1 1
H H19B 0.4483 0.0567 -0.0950 0.227 Uiso calc R 1 1
H H19C 0.3318 0.0471 -0.1276 0.227 Uiso calc R 1 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
I1 Pb1 I2 . . 99.77(4)
I1 Pb1 I3 . . 90.32(3)
I2 Pb1 I3 . . 92.07(3)
I1 Pb1 I6 . . 84.85(3)
I2 Pb1 I6 . . 92.70(3)
I3 Pb1 I6 . . 173.72(3)
I1 Pb1 I5 . . 86.19(3)
I2 Pb1 I5 . . 174.01(4)
I3 Pb1 I5 . . 87.29(3)
I6 Pb1 I5 . . 88.39(2)
I1 Pb1 I4 . . 173.87(3)
I2 Pb1 I4 . . 86.18(3)
I3 Pb1 I4 . . 90.96(3)
I6 Pb1 I4 . . 93.43(3)
I5 Pb1 I4 . . 87.88(3)
I4 Pb2 I5 2_665 . 92.11(3)
I4 Pb2 I7 2_665 . 92.26(3)
I5 Pb2 I7 . . 95.25(3)
I4 Pb2 I6 2_665 . 175.18(3)
I5 Pb2 I6 . . 91.68(3)
I7 Pb2 I6 . . 84.43(3)
I4 Pb2 I8 2_665 . 91.98(3)
I5 Pb2 I8 . . 172.19(3)
I7 Pb2 I8 . . 91.23(3)
I6 Pb2 I8 . . 84.62(2)
I4 Pb2 I5 2_665 2_665 92.45(3)
I5 Pb2 I5 . 2_665 90.66(3)
I7 Pb2 I5 . 2_665 172.30(3)
I6 Pb2 I5 . 2_665 90.49(3)
I8 Pb2 I5 . 2_665 82.52(3)
I9 Pb3 I2 . 1_455 91.45(4)
I9 Pb3 I8 . . 83.43(3)
I2 Pb3 I8 1_455 . 93.52(3)
I9 Pb3 I3 . 1_455 100.27(3)
I2 Pb3 I3 1_455 1_455 91.72(3)
I8 Pb3 I3 . 1_455 173.51(3)
I9 Pb3 I4 . 2_665 93.20(3)
I2 Pb3 I4 1_455 2_665 174.95(3)
I8 Pb3 I4 . 2_665 88.98(2)
I3 Pb3 I4 1_455 2_665 85.50(3)
I9 Pb3 I3 . 2_665 170.34(3)
I2 Pb3 I3 1_455 2_665 88.57(3)
I8 Pb3 I3 . 2_665 86.92(3)
I3 Pb3 I3 1_455 2_665 89.39(3)
I4 Pb3 I3 2_665 2_665 87.18(3)
Cu2 I1 Pb1 . . 86.15(5)
Pb3 I2 Pb1 1_655 . 89.24(3)
Pb1 I3 Pb3 . 1_655 86.81(3)
Pb1 I3 Pb3 . 2_665 91.64(3)
Pb3 I3 Pb3 1_655 2_665 90.61(3)
Pb2 I4 Pb3 2_665 2_665 88.64(3)
Pb2 I4 Pb1 2_665 . 90.58(3)
Pb3 I4 Pb1 2_665 . 90.20(3)
Pb2 I5 Pb2 . 2_665 89.34(3)
Pb2 I5 Pb1 . . 89.34(3)
Pb2 I5 Pb1 2_665 . 88.96(3)
Cu2 I6 Pb2 . . 79.95(4)
Cu2 I6 Pb1 . . 81.07(4)
Pb2 I6 Pb1 . . 90.55(2)
Cu2 I7 Cu3 . . 103.34(6)
Cu2 I7 Pb2 . . 81.53(5)
Cu3 I7 Pb2 . . 74.89(5)
Cu3 I8 Pb3 . . 82.27(4)
Cu3 I8 Pb2 . . 73.56(4)
Pb3 I8 Pb2 . . 90.00(3)
Cu3 I9 Pb3 . . 85.71(5)
S1 Cu1 S1 2_666 . 180.0(2)
S1 Cu1 S2 2_666 2_666 76.84(12)
S1 Cu1 S2 . 2_666 103.16(12)
S1 Cu1 S2 2_666 . 103.16(12)
S1 Cu1 S2 . . 76.84(12)
S2 Cu1 S2 2_666 . 180.0000(10)
S1 Cu2 I7 . . 107.69(11)
S1 Cu2 I1 . . 112.69(11)
I7 Cu2 I1 . . 113.72(7)
S1 Cu2 I6 . . 107.76(11)
I7 Cu2 I6 . . 108.25(7)
I1 Cu2 I6 . . 106.49(7)
S2 Cu3 I7 2_666 . 105.29(11)
S2 Cu3 I9 2_666 . 119.76(11)
I7 Cu3 I9 . . 106.42(7)
S2 Cu3 I8 2_666 . 103.13(11)
I7 Cu3 I8 . . 119.63(7)
I9 Cu3 I8 . . 103.55(7)
C1 S1 Cu1 . . 85.6(4)
C1 S1 Cu2 . . 99.2(4)
Cu1 S1 Cu2 . . 95.14(14)
C1 S2 Cu1 . . 85.1(4)
C1 S2 Cu3 . 2_666 104.7(4)
Cu1 S2 Cu3 . 2_666 115.84(15)
C8 N1 C16 . . 107.0(12)
C8 N1 C12 . . 110.0(12)
C16 N1 C12 . . 112.2(15)
C8 N1 C4 . . 109.1(14)
C16 N1 C4 . . 110.6(12)
C12 N1 C4 . . 107.9(14)
C1 N2 C2 . . 122.5(13)
C1 N2 C3 . . 118.5(13)
C2 N2 C3 . . 118.8(12)
N2 C1 S2 . . 126.4(11)
N2 C1 S1 . . 121.1(11)
S2 C1 S1 . . 112.4(6)
N2 C2 H2A . . 109.5
N2 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
N2 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
N2 C3 H3A . . 109.5
N2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
N2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C5 C4 N1 . . 114.0(15)
C5 C4 H4A . . 108.8
N1 C4 H4A . . 108.8
C5 C4 H4B . . 108.8
N1 C4 H4B . . 108.8
H4A C4 H4B . . 107.7
C6 C5 C4 . . 117(2)
C6 C5 H5A . . 108.1
C4 C5 H5A . . 108.1
C6 C5 H5B . . 108.1
C4 C5 H5B . . 108.1
H5A C5 H5B . . 107.3
C7 C6 C5 . . 120(3)
C7 C6 H6A . . 107.4
C5 C6 H6A . . 107.4
C7 C6 H6B . . 107.4
C5 C6 H6B . . 107.4
H6A C6 H6B . . 106.9
C6 C7 H7A . . 109.5
C6 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C6 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
N1 C8 C9 . . 117.1(14)
N1 C8 H8A . . 108.0
C9 C8 H8A . . 108.0
N1 C8 H8B . . 108.0
C9 C8 H8B . . 108.0
H8A C8 H8B . . 107.3
C10 C9 C8 . . 108.5(15)
C10 C9 H9A . . 110.0
C8 C9 H9A . . 110.0
C10 C9 H9B . . 110.0
C8 C9 H9B . . 110.0
H9A C9 H9B . . 108.4
C11 C10 C9 . . 112.7(18)
C11 C10 H10A . . 109.0
C9 C10 H10A . . 109.0
C11 C10 H10B . . 109.0
C9 C10 H10B . . 109.0
H10A C10 H10B . . 107.8
C10 C11 H11A . . 109.5
C10 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C10 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
C13 C12 N1 . . 113.6(17)
C13 C12 H12A . . 108.8
N1 C12 H12A . . 108.8
C13 C12 H12B . . 108.8
N1 C12 H12B . . 108.8
H12A C12 H12B . . 107.7
C14 C13 C12 . . 115(3)
C14 C13 H13A . . 108.6
C12 C13 H13A . . 108.6
C14 C13 H13B . . 108.6
C12 C13 H13B . . 108.6
H13A C13 H13B . . 107.6
C15 C14 C13 . . 125(3)
C15 C14 H14A . . 106.0
C13 C14 H14A . . 106.0
C15 C14 H14B . . 106.0
C13 C14 H14B . . 106.0
H14A C14 H14B . . 106.3
C14 C15 H15A . . 109.5
C14 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C14 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
N1 C16 C17 . . 114.8(12)
N1 C16 H16A . . 108.6
C17 C16 H16A . . 108.6
N1 C16 H16B . . 108.6
C17 C16 H16B . . 108.6
H16A C16 H16B . . 107.5
C18 C17 C16 . . 108.9(14)
C18 C17 H17A . . 109.9
C16 C17 H17A . . 109.9
C18 C17 H17B . . 109.9
C16 C17 H17B . . 109.9
H17A C17 H17B . . 108.3
C17 C18 C19 . . 110.4(17)
C17 C18 H18A . . 109.6
C19 C18 H18A . . 109.6
C17 C18 H18B . . 109.6
C19 C18 H18B . . 109.6
H18A C18 H18B . . 108.1
C18 C19 H19A . . 109.5
C18 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C18 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
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
Pb1 I1 . 3.0714(12) yes
Pb1 I2 . 3.1622(11) yes
Pb1 I3 . 3.1880(10) yes
Pb1 I6 . 3.2518(10) yes
Pb1 I5 . 3.3404(10) yes
Pb1 I4 . 3.3469(12) yes
Pb2 I4 2_665 3.1623(10) yes
Pb2 I5 . 3.1924(10) yes
Pb2 I7 . 3.2075(12) yes
Pb2 I6 . 3.2141(9) yes
Pb2 I8 . 3.2224(10) yes
Pb2 I5 2_665 3.2636(12) yes
Pb3 I9 . 3.0883(13) yes
Pb3 I2 1_455 3.1272(11) yes
Pb3 I8 . 3.2082(10) yes
Pb3 I3 1_455 3.2405(10) yes
Pb3 I4 2_665 3.3431(11) yes
Pb3 I3 2_665 3.4163(12) yes
I1 Cu2 . 2.6144(19) yes
I2 Pb3 1_655 3.1272(11) ?
I3 Pb3 1_655 3.2405(10) ?
I3 Pb3 2_665 3.4163(12) ?
I4 Pb2 2_665 3.1623(10) ?
I4 Pb3 2_665 3.3431(11) ?
I5 Pb2 2_665 3.2636(12) ?
I6 Cu2 . 2.712(2) yes
I7 Cu2 . 2.6121(19) yes
I7 Cu3 . 2.615(2) yes
I8 Cu3 . 2.701(2) yes
I9 Cu3 . 2.6333(19) yes
Cu1 S1 2_666 2.295(3) yes
Cu1 S1 . 2.295(3) yes
Cu1 S2 2_666 2.324(3) yes
Cu1 S2 . 2.324(3) yes
Cu2 S1 . 2.359(4) yes
Cu3 S2 2_666 2.337(4) yes
S1 C1 . 1.736(13) ?
S2 C1 . 1.717(14) ?
S2 Cu3 2_666 2.337(4) ?
N1 C8 . 1.500(17) ?
N1 C16 . 1.527(19) ?
N1 C12 . 1.53(2) ?
N1 C4 . 1.57(2) ?
N2 C1 . 1.316(14) ?
N2 C2 . 1.457(19) ?
N2 C3 . 1.477(17) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 C5 . 1.51(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.43(3) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.42(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 C9 . 1.53(2) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.51(2) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.50(2) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C13 . 1.53(3) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.36(3) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.317(18) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 C17 . 1.56(2) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.50(3) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.51(2) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
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
C8 H8A I9 1_545 0.97 3.02 3.82(2) 140 yes
