#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:12:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178889 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/18/4111892.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4111892
loop_
_publ_author_name
'Nanfeng Zheng'
'Xianhui Bu'
'Haiwei Lu'
'Qichun Zhang'
'Pingyun Feng'
_publ_section_title
;
 Crystalline Superlattices from Single-Sized Quantum Dots
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11963
_journal_page_last               11965
_journal_paper_doi               10.1021/ja053588o
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C158 H138 Cd17 N4 S32'
_chemical_formula_weight         5029.44
_chemical_name_common            MOL-3CdS
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.172(3)
_cell_length_b                   19.172(3)
_cell_length_c                   45.758(9)
_cell_measurement_temperature    293(2)
_cell_volume                     14566(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1857
_diffrn_reflns_av_sigmaI/netI    0.2437
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            25679
_diffrn_reflns_theta_full        19.80
_diffrn_reflns_theta_max         19.80
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    2.205
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             7326
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.347
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.62(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         8648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          5.178
_refine_ls_shift/su_mean         0.156
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1675P)²+1.0235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2982
_reflns_number_gt                4901
_reflns_number_total             8648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja053588osi20050701_084617_5.cif
_cod_data_source_block           MOL-3CdS
_cod_original_cell_volume        14565(4)
_cod_database_code               4111892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S -0.2457(11) 0.1314(8) 0.7228(3) 0.068(5) Uani 1 1 d .
S2 S 0.1346(10) 0.6176(8) 0.7405(3) 0.067(5) Uani 1 1 d .
S3 S -0.2397(9) -0.0422(7) 0.7823(3) 0.055(4) Uani 1 1 d .
S4 S 0.2845(8) 0.7043(8) 0.8147(3) 0.048(4) Uani 1 1 d .
S5 S 0.2648(8) 0.5279(9) 0.8750(3) 0.049(4) Uani 1 1 d .
S6 S -0.0441(8) 0.3621(8) 0.7332(3) 0.063(5) Uani 1 1 d .
S7 S 0.1367(7) 0.3225(8) 0.7391(3) 0.044(4) Uani 1 1 d .
S8 S 0.2874(7) 0.3843(8) 0.8230(3) 0.034(3) Uani 1 1 d .
S9 S -0.0936(8) 0.0372(8) 0.8619(3) 0.044(4) Uani 1 1 d .
S10 S -0.0622(7) 0.5249(7) 0.7997(3) 0.035(3) Uani 1 1 d .
S11 S -0.0731(7) 0.2020(7) 0.7952(2) 0.031(3) Uani 1 1 d .
S12 S 0.1076(7) 0.4474(7) 0.8074(2) 0.028(3) Uani 1 1 d .
S13 S -0.0466(9) 0.0737(9) 0.7250(3) 0.082(6) Uani 1 1 d .
S14 S -0.2920(9) -0.0959(9) 0.6952(4) 0.069(5) Uani 1 1 d .
S15 S 0.3733(10) 0.7765(10) 0.7243(4) 0.077(5) Uani 1 1 d .
S16 S 0.3228(7) 0.5546(8) 0.7547(3) 0.044(4) Uani 1 1 d .
Cd1 Cd 0.0000 0.3181(3) 0.8333 0.0337(14) Uani 1 2 d S
Cd2 Cd 0.0299(2) 0.4862(2) 0.76878(8) 0.0380(11) Uani 1 1 d .
Cd3 Cd 0.1790(2) 0.5752(2) 0.84263(8) 0.0372(11) Uani 1 1 d .
Cd4 Cd 0.2173(2) 0.4232(2) 0.78219(8) 0.0402(11) Uani 1 1 d .
Cd5 Cd -0.1726(2) 0.0690(2) 0.82337(8) 0.0457(12) Uani 1 1 d .
Cd6 Cd 0.0318(2) 0.1876(2) 0.76449(9) 0.0517(12) Uani 1 1 d .
Cd7 Cd -0.1610(2) 0.2447(2) 0.76255(8) 0.0463(12) Uani 1 1 d .
Cd8 Cd -0.1998(3) 0.0234(2) 0.72958(9) 0.0573(13) Uani 1 1 d .
Cd9 Cd 0.2778(3) 0.6638(2) 0.75846(9) 0.0562(13) Uani 1 1 d .
C141 C 0.4265(4) 0.6021(5) 0.7757(2) 0.16(2) Uiso 1 1 d G
C142 C 0.4189(5) 0.5877(5) 0.8056(2) 0.22(3) Uiso 1 1 d G
C143 C 0.4872(5) 0.6187(5) 0.8231(2) 0.19(4) Uiso 1 1 d G
C144 C 0.5631(5) 0.6640(6) 0.8107(3) 0.53(14) Uiso 1 1 d G
C145 C 0.5707(4) 0.6784(6) 0.7807(3) 0.25(3) Uiso 1 1 d G
C146 C 0.5024(4) 0.6474(5) 0.7632(2) 0.28(3) Uiso 1 1 d G
C111 C 0.3815(5) 0.3852(5) 0.8089(2) 0.027(12) Uiso 1 1 d G
C112 C 0.4098(5) 0.3446(6) 0.8243(2) 0.032(12) Uiso 1 1 d G
C113 C 0.4874(5) 0.3562(6) 0.8232(3) 0.067(17) Uiso 1 1 d G
C114 C 0.5340(5) 0.3886(6) 0.7982(3) 0.09(2) Uiso 1 1 d G
C115 C 0.5030(5) 0.4094(6) 0.7744(3) 0.10(2) Uiso 1 1 d G
C116 C 0.4255(5) 0.3978(5) 0.7756(2) 0.22(5) Uiso 1 1 d G
C41 C -0.3688(4) 0.0782(5) 0.7350(3) 0.12(3) Uiso 1 1 d G
C42 C -0.4265(5) 0.0586(6) 0.7133(3) 0.14(3) Uiso 1 1 d G
C43 C -0.5077(4) 0.0196(6) 0.7207(3) 0.09(2) Uiso 1 1 d G
C44 C -0.5312(4) 0.0002(6) 0.7497(3) 0.19(4) Uiso 1 1 d G
C45 C -0.4735(4) 0.0197(6) 0.7713(3) 0.076(18) Uiso 1 1 d G
C46 C -0.3923(4) 0.0587(5) 0.7640(3) 0.050(15) Uiso 1 1 d G
C51 C -0.1884(6) -0.1100(4) 0.7879(2) 0.068(18) Uiso 1 1 d G
C52 C -0.2317(6) -0.1906(4) 0.7796(2) 0.044(14) Uiso 1 1 d G
C53 C -0.1910(7) -0.2253(4) 0.7839(3) 0.041(14) Uiso 1 1 d G
C54 C -0.1009(7) -0.1863(4) 0.7895(2) 0.054(15) Uiso 1 1 d G
C55 C -0.0565(6) -0.1101(4) 0.7917(2) 0.020(11) Uiso 1 1 d G
C56 C -0.0961(6) -0.0468(4) 0.7921(2) 0.072(18) Uiso 1 1 d G
C21 C 0.1302(5) 0.5690(4) 0.70436(16) 0.016(11) Uiso 1 1 d G
C22 C 0.1543(5) 0.5131(4) 0.69843(15) 0.041(14) Uiso 1 1 d G
C23 C 0.1456(5) 0.4817(5) 0.67040(15) 0.049(15) Uiso 1 1 d G
C24 C 0.1127(6) 0.5063(5) 0.64834(15) 0.059(16) Uiso 1 1 d G
C25 C 0.0886(6) 0.5622(5) 0.65431(16) 0.070(18) Uiso 1 1 d G
C26 C 0.0974(6) 0.5936(5) 0.68232(17) 0.11(2) Uiso 1 1 d G
C91 C 0.2144(5) 0.2959(5) 0.72417(17) 0.051(15) Uiso 1 1 d G
C92 C 0.2140(5) 0.2917(5) 0.69385(17) 0.067(18) Uiso 1 1 d G
C93 C 0.2663(6) 0.2726(5) 0.67959(19) 0.10(2) Uiso 1 1 d G
C94 C 0.3189(5) 0.2577(6) 0.6957(2) 0.10(2) Uiso 1 1 d G
C95 C 0.3193(5) 0.2619(5) 0.7260(2) 0.09(2) Uiso 1 1 d G
C96 C 0.2671(5) 0.2810(5) 0.74025(19) 0.09(2) Uiso 1 1 d G
C121 C -0.1065(5) 0.4040(5) 0.70854(19) 0.10(2) Uiso 1 1 d G
C122 C -0.0919(5) 0.4821(5) 0.7049(2) 0.13(3) Uiso 1 1 d G
C123 C -0.1186(6) 0.5027(6) 0.6799(2) 0.26(6) Uiso 1 1 d G
C124 C -0.1599(6) 0.4451(6) 0.6585(2) 0.34(8) Uiso 1 1 d G
C125 C -0.1745(6) 0.3669(6) 0.6621(2) 0.12(3) Uiso 1 1 d G
C126 C -0.1478(5) 0.3463(5) 0.68714(19) 0.60(13) Uiso 1 1 d G
C131 C -0.1042(6) 0.5695(5) 0.7728(2) 0.09(2) Uiso 1 1 d G
C132 C -0.1879(6) 0.5256(6) 0.7729(2) 0.12(3) Uiso 1 1 d G
C133 C -0.2313(6) 0.5459(6) 0.7538(3) 0.19(4) Uiso 1 1 d G
C134 C -0.1910(6) 0.6101(6) 0.7346(3) 0.19(3) Uiso 1 1 d G
C135 C -0.1073(6) 0.6540(6) 0.7345(2) 0.09(2) Uiso 1 1 d G
C136 C -0.0639(6) 0.6337(5) 0.7536(2) 0.039(14) Uiso 1 1 d G
C81 C 0.3348(7) 0.6068(5) 0.90257(18) 0.09(2) Uiso 1 1 d G
C82 C 0.2977(8) 0.6221(6) 0.92582(17) 0.12(3) Uiso 1 1 d G
C83 C 0.3442(8) 0.6762(6) 0.94755(19) 0.16(4) Uiso 1 1 d G
C84 C 0.4277(8) 0.7149(6) 0.9460(2) 0.072(18) Uiso 1 1 d G
C85 C 0.4648(7) 0.6997(6) 0.9227(2) 0.14(3) Uiso 1 1 d G
C86 C 0.4183(7) 0.6456(6) 0.9010(2) 0.14(3) Uiso 1 1 d G
C151 C -0.0114(5) 0.1249(5) 0.68372(17) 0.19(4) Uiso 1 1 d G
C152 C 0.0289(6) 0.1054(5) 0.66293(18) 0.26(3) Uiso 1 1 d G
C153 C 0.0594(6) 0.1523(5) 0.63794(17) 0.10(2) Uiso 1 1 d G
C154 C 0.0497(6) 0.2187(5) 0.63376(16) 0.21(3) Uiso 1 1 d G
C155 C 0.0094(6) 0.2383(5) 0.65458(16) 0.23(3) Uiso 1 1 d G
C156 C -0.0211(5) 0.1914(5) 0.67957(16) 0.25(6) Uiso 1 1 d G
C11 C -0.1694(7) -0.0620(5) 0.8817(2) 0.045(14) Uiso 1 1 d G
C12 C -0.2477(6) -0.1062(5) 0.8691(2) 0.062(17) Uiso 1 1 d G
C13 C -0.3052(7) -0.1851(5) 0.8847(3) 0.077(19) Uiso 1 1 d G
C14 C -0.2675(8) -0.1997(6) 0.9121(3) 0.11(2) Uiso 1 1 d G
C15 C -0.1922(8) -0.1564(6) 0.9193(2) 0.059(16) Uiso 1 1 d G
C16 C -0.1361(8) -0.0887(5) 0.9076(2) 0.056(16) Uiso 1 1 d G
C31 C 0.3061(6) 0.8218(4) 0.7092(2) 0.14(3) Uiso 1 1 d G
C32 C 0.2584(6) 0.8388(4) 0.7258(2) 0.053(16) Uiso 1 1 d G
C33 C 0.2154(7) 0.8755(4) 0.7167(2) 0.08(2) Uiso 1 1 d G
C34 C 0.2305(7) 0.9037(5) 0.6885(2) 0.10(2) Uiso 1 1 d G
C35 C 0.2721(7) 0.8811(5) 0.6678(2) 0.10(2) Uiso 1 1 d G
C36 C 0.3299(6) 0.8445(5) 0.6794(2) 0.09(2) Uiso 1 1 d G
C71 C 0.2498(6) 0.7789(4) 0.8069(2) 0.059(16) Uiso 1 1 d G
C72 C 0.1595(6) 0.7479(4) 0.8075(2) 0.034(13) Uiso 1 1 d G
C73 C 0.1304(7) 0.7946(5) 0.8042(2) 0.09(2) Uiso 1 1 d G
C74 C 0.1921(7) 0.8800(5) 0.8036(2) 0.070(19) Uiso 1 1 d G
C75 C 0.2651(7) 0.9142(4) 0.8092(2) 0.047(15) Uiso 1 1 d G
C76 C 0.2899(7) 0.8574(4) 0.8153(2) 0.064(17) Uiso 1 1 d G
N1 N -0.461(2) -0.176(2) 0.6836(7) 0.032(10) Uiso 1 1 d .
C1 C -0.395(3) -0.130(3) 0.7059(9) 0.028(13) Uiso 1 1 d .
N2 N -0.417(4) -0.120(4) 0.7342(13) 0.12(2) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cd Cd -0.8075 1.2024 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C41 S1 Cd8 108.6(7) . .
C41 S1 Cd7 106.9(6) . .
Cd8 S1 Cd7 104.6(5) . .
C21 S2 Cd9 103.2(7) . .
C21 S2 Cd2 97.7(6) . .
Cd9 S2 Cd2 110.1(6) . .
C51 S3 Cd5 103.5(6) . .
C51 S3 Cd8 107.9(7) . .
Cd5 S3 Cd8 110.9(5) . .
C71 S4 Cd3 114.1(7) . .
C71 S4 Cd9 93.2(6) . .
Cd3 S4 Cd9 107.1(5) . .
C81 S5 Cd7 107.2(7) . 6_556
C81 S5 Cd3 113.8(7) . .
Cd7 S5 Cd3 105.6(5) 6_556 .
C121 S6 Cd7 101.6(6) . .
C121 S6 Cd2 98.1(6) . .
Cd7 S6 Cd2 107.6(5) . .
C91 S7 Cd6 102.1(6) . .
C91 S7 Cd4 102.2(5) . .
Cd6 S7 Cd4 105.6(5) . .
C111 S8 Cd4 112.1(6) . .
C111 S8 Cd5 114.6(6) . 6_556
Cd4 S8 Cd5 105.2(4) . 6_556
C11 S9 Cd5 107.9(7) . .
C11 S9 Cd6 107.8(6) . 6_556
Cd5 S9 Cd6 109.2(5) . 6_556
C131 S10 Cd3 110.3(6) . 6_556
C131 S10 Cd2 105.9(6) . .
Cd3 S10 Cd2 109.9(4) 6_556 .
Cd6 S11 Cd1 109.9(5) . .
Cd6 S11 Cd5 112.9(4) . .
Cd1 S11 Cd5 108.6(4) . .
Cd6 S11 Cd7 111.9(4) . .
Cd1 S11 Cd7 105.3(4) . .
Cd5 S11 Cd7 107.9(4) . .
Cd1 S12 Cd2 106.6(4) . .
Cd1 S12 Cd4 110.8(4) . .
Cd2 S12 Cd4 111.6(4) . .
Cd1 S12 Cd3 113.5(4) . .
Cd2 S12 Cd3 104.4(4) . .
Cd4 S12 Cd3 109.7(4) . .
C151 S13 Cd8 106.7(8) . .
C151 S13 Cd6 108.3(6) . .
Cd8 S13 Cd6 108.7(6) . .
C1 S14 Cd8 107.0(15) . .
C31 S15 Cd9 103.5(7) . .
C141 S16 Cd4 109.0(6) . .
C141 S16 Cd9 104.9(6) . .
Cd4 S16 Cd9 109.2(5) . .
S12 Cd1 S12 111.9(6) 6_556 .
S12 Cd1 S11 109.9(3) 6_556 6_556
S12 Cd1 S11 108.2(4) . 6_556
S12 Cd1 S11 108.2(4) 6_556 .
S12 Cd1 S11 109.9(3) . .
S11 Cd1 S11 108.7(5) 6_556 .
S12 Cd2 S10 105.7(4) . .
S12 Cd2 S2 109.2(5) . .
S10 Cd2 S2 106.9(4) . .
S12 Cd2 S6 106.5(5) . .
S10 Cd2 S6 116.8(4) . .
S2 Cd2 S6 111.6(4) . .
S10 Cd3 S4 114.7(4) 6_556 .
S10 Cd3 S12 105.6(4) 6_556 .
S4 Cd3 S12 111.8(4) . .
S10 Cd3 S5 119.5(4) 6_556 .
S4 Cd3 S5 105.9(5) . .
S12 Cd3 S5 98.2(4) . .
S8 Cd4 S16 110.8(4) . .
S8 Cd4 S12 107.9(4) . .
S16 Cd4 S12 109.8(4) . .
S8 Cd4 S7 121.2(4) . .
S16 Cd4 S7 103.4(4) . .
S12 Cd4 S7 103.2(4) . .
S9 Cd5 S11 109.6(4) . .
S9 Cd5 S3 113.6(4) . .
S11 Cd5 S3 104.9(4) . .
S9 Cd5 S8 116.5(4) . 6_556
S11 Cd5 S8 104.3(4) . 6_556
S3 Cd5 S8 106.9(5) . 6_556
S11 Cd6 S7 113.0(4) . .
S11 Cd6 S13 108.0(5) . .
S7 Cd6 S13 110.5(5) . .
S11 Cd6 S9 101.2(4) . 6_556
S7 Cd6 S9 115.2(4) . 6_556
S13 Cd6 S9 108.4(5) . 6_556
S5 Cd7 S6 122.6(5) 6_556 .
S5 Cd7 S1 105.5(5) 6_556 .
S6 Cd7 S1 105.2(5) . .
S5 Cd7 S11 113.8(4) 6_556 .
S6 Cd7 S11 98.7(5) . .
S1 Cd7 S11 110.6(4) . .
S14 Cd8 S13 114.9(5) . .
S14 Cd8 S1 105.8(5) . .
S13 Cd8 S1 117.2(6) . .
S14 Cd8 S3 103.0(5) . .
S13 Cd8 S3 104.7(5) . .
S1 Cd8 S3 110.4(5) . .
S15 Cd9 S2 106.7(5) . .
S15 Cd9 S16 104.6(4) . .
S2 Cd9 S16 115.1(4) . .
S15 Cd9 S4 115.7(5) . .
S2 Cd9 S4 107.3(5) . .
S16 Cd9 S4 107.8(4) . .
C142 C141 C146 120.0 . .
C142 C141 S16 113.9(4) . .
C146 C141 S16 126.1(4) . .
C141 C142 C143 120.0 . .
C144 C143 C142 120.0 . .
C143 C144 C145 120.0 . .
C146 C145 C144 120.0 . .
C145 C146 C141 120.0 . .
C112 C111 C116 103.6 . .
C112 C111 S8 118.1(5) . .
C116 C111 S8 134.7(4) . .
C111 C112 C113 126.5 . .
C112 C113 C114 120.0 . .
C115 C114 C113 120.0 . .
C114 C115 C116 120.0 . .
C115 C116 C111 118.1 . .
C42 C41 C46 120.0 . .
C42 C41 S1 119.1(4) . .
C46 C41 S1 120.8(4) . .
C41 C42 C43 120.0 . .
C44 C43 C42 120.0 . .
C45 C44 C43 120.0 . .
C44 C45 C46 120.0 . .
C45 C46 C41 120.0 . .
C52 C51 C56 134.7 . .
C52 C51 S3 118.2(4) . .
C56 C51 S3 104.0(4) . .
C53 C52 C51 111.0 . .
C52 C53 C54 127.8 . .
C55 C54 C53 121.3 . .
C54 C55 C56 122.1 . .
C51 C56 C55 100.2 . .
C26 C21 C22 120.0 . .
C26 C21 S2 112.8(5) . .
C22 C21 S2 127.2(5) . .
C21 C22 C23 119.9 . .
C24 C23 C22 120.0 . .
C25 C24 C23 120.0 . .
C24 C25 C26 120.0 . .
C21 C26 C25 120.0 . .
C92 C91 C96 120.0 . .
C92 C91 S7 112.7(4) . .
C96 C91 S7 127.2(4) . .
C91 C92 C93 120.0 . .
C94 C93 C92 120.0 . .
C93 C94 C95 120.0 . .
C96 C95 C94 120.0 . .
C95 C96 C91 120.0 . .
C126 C121 C122 120.0 . .
C126 C121 S6 106.6(4) . .
C122 C121 S6 129.6(4) . .
C123 C122 C121 120.0 . .
C122 C123 C124 120.0 . .
C123 C124 C125 120.0 . .
C124 C125 C126 120.0 . .
C121 C126 C125 120.0 . .
C136 C131 C132 120.0 . .
C136 C131 S10 129.6(4) . .
C132 C131 S10 110.3(4) . .
C133 C132 C131 120.0 . .
C132 C133 C134 120.0 . .
C135 C134 C133 120.0 . .
C136 C135 C134 120.0 . .
C131 C136 C135 120.0 . .
C82 C81 C86 120.0 . .
C82 C81 S5 116.2(5) . .
C86 C81 S5 123.7(5) . .
C81 C82 C83 120.0 . .
C84 C83 C82 120.0 . .
C85 C84 C83 120.1 . .
C84 C85 C86 120.0 . .
C85 C86 C81 120.0 . .
C152 C151 C156 120.1 . .
C152 C151 S13 126.0(6) . .
C156 C151 S13 113.4(6) . .
C151 C152 C153 120.0 . .
C154 C153 C152 120.0 . .
C153 C154 C155 120.0 . .
C156 C155 C154 120.0 . .
C155 C156 C151 120.0 . .
C12 C11 C16 126.7 . .
C12 C11 S9 116.4(5) . .
C16 C11 S9 116.7(5) . .
C11 C12 C13 115.1 . .
C12 C13 C14 112.8 . .
C15 C14 C13 124.2 . .
C14 C15 C16 128.8 . .
C15 C16 C11 111.6 . .
C32 C31 C36 127.8 . .
C32 C31 S15 125.0(5) . .
C36 C31 S15 106.4(5) . .
C31 C32 C33 126.7 . .
C34 C33 C32 115.1 . .
C33 C34 C35 122.5 . .
C34 C35 C36 120.4 . .
C31 C36 C35 104.5 . .
C76 C71 C72 109.3 . .
C76 C71 S4 124.6(5) . .
C72 C71 S4 117.6(5) . .
C73 C72 C71 122.2 . .
C72 C73 C74 113.2 . .
C75 C74 C73 130.9 . .
C74 C75 C76 110.9 . .
C71 C76 C75 125.1 . .
N2 C1 N1 119(4) . .
N2 C1 S14 123(4) . .
N1 C1 S14 118(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C41 2.12(2) .
S1 Cd8 2.643(15) .
S1 Cd7 2.671(13) .
S2 C21 1.879(17) .
S2 Cd9 2.562(17) .
S2 Cd2 2.645(14) .
S3 C51 2.001(18) .
S3 Cd5 2.645(13) .
S3 Cd8 2.648(15) .
S4 C71 1.889(16) .
S4 Cd3 2.617(13) .
S4 Cd9 2.672(14) .
S5 C81 1.912(16) .
S5 Cd7 2.562(15) 6_556
S5 Cd3 2.685(13) .
S6 C121 2.075(19) .
S6 Cd7 2.616(12) .
S6 Cd2 2.635(13) .
S7 C91 1.923(16) .
S7 Cd6 2.624(14) .
S7 Cd4 2.650(13) .
S8 C111 1.905(14) .
S8 Cd4 2.617(12) .
S8 Cd5 2.678(14) 6_556
S9 C11 1.945(15) .
S9 Cd5 2.589(13) .
S9 Cd6 2.699(14) 6_556
S10 C131 1.893(15) .
S10 Cd3 2.611(12) 6_556
S10 Cd2 2.642(13) .
S11 Cd6 2.578(13) .
S11 Cd1 2.616(12) .
S11 Cd5 2.634(12) .
S11 Cd7 2.670(12) .
S12 Cd1 2.588(12) .
S12 Cd2 2.645(13) .
S12 Cd4 2.636(12) .
S12 Cd3 2.669(11) .
S13 C151 2.080(18) .
S13 Cd8 2.602(17) .
S13 Cd6 2.647(14) .
S14 C1 1.81(5) .
S14 Cd8 2.605(15) .
S15 C31 2.00(2) .
S15 Cd9 2.552(16) .
S16 C141 1.972(14) .
S16 Cd4 2.630(13) .
S16 Cd9 2.639(15) .
Cd1 S12 2.588(12) 6_556
Cd1 S11 2.615(12) 6_556
Cd3 S10 2.611(12) 6_556
Cd5 S8 2.678(14) 6_556
Cd6 S9 2.699(14) 6_556
Cd7 S5 2.562(15) 6_556
C141 C142 1.3900 .
C141 C146 1.3900 .
C142 C143 1.3900 .
C143 C144 1.3900 .
C144 C145 1.3900 .
C145 C146 1.3900 .
C111 C112 1.3485 .
C111 C116 1.7016 .
C112 C113 1.3900 .
C113 C114 1.3901 .
C114 C115 1.3898 .
C115 C116 1.3899 .
C41 C42 1.3895 .
C41 C46 1.3901 .
C42 C43 1.3901 .
C43 C44 1.3900 .
C44 C45 1.3897 .
C45 C46 1.3901 .
C51 C52 1.3904 .
C51 C56 1.5797 .
C52 C53 1.2691 .
C53 C54 1.5225 .
C54 C55 1.2741 .
C55 C56 1.7253 .
C21 C26 1.3895 .
C21 C22 1.3900 .
C22 C23 1.3908 .
C23 C24 1.3902 .
C24 C25 1.3898 .
C25 C26 1.3899 .
C91 C92 1.3895 .
C91 C96 1.3900 .
C92 C93 1.3902 .
C93 C94 1.3898 .
C94 C95 1.3900 .
C95 C96 1.3896 .
C121 C126 1.3899 .
C121 C122 1.3900 .
C122 C123 1.3893 .
C123 C124 1.3899 .
C124 C125 1.3903 .
C125 C126 1.3904 .
C131 C136 1.3898 .
C131 C132 1.3901 .
C132 C133 1.3898 .
C133 C134 1.3904 .
C134 C135 1.3899 .
C135 C136 1.3899 .
C81 C82 1.3898 .
C81 C86 1.3898 .
C82 C83 1.3907 .
C83 C84 1.3898 .
C84 C85 1.3894 .
C85 C86 1.3896 .
C151 C152 1.3894 .
C151 C156 1.3900 .
C152 C153 1.3899 .
C153 C154 1.3898 .
C154 C155 1.3902 .
C155 C156 1.3900 .
C11 C12 1.4250 .
C11 C16 1.5509 .
C12 C13 1.5298 .
C13 C14 1.5434 .
C14 C15 1.2975 .
C15 C16 1.3164 .
C31 C32 1.3489 .
C31 C36 1.4367 .
C32 C33 1.3876 .
C33 C34 1.3726 .
C34 C35 1.4362 .
C35 C36 1.6665 .
C71 C76 1.3596 .
C71 C72 1.5234 .
C72 C73 1.2798 .
C73 C74 1.4642 .
C74 C75 1.2405 .
C75 C76 1.4166 .
N1 C1 1.52(5) .
C1 N2 1.40(6) .
