#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:51:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178827 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/81/4108128.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_4108128
loop_
_publ_author_name
'Jin-Liang Wang'
'Jing Yan'
'Zheng-Ming Tang'
'Qi Xiao'
'Yuguo Ma'
'Jian Pei'
_publ_section_title
;
 Gradient Shape-Persistent π-Conjugated Dendrimers for Light-Harvesting:
 Synthesis, Photophysical Properties, and Energy Funneling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9952
_journal_page_last               9962
_journal_paper_doi               10.1021/ja803109r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C75 H96 S3'
_chemical_formula_weight         1093.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8817(8)
_cell_length_b                   24.8817(8)
_cell_length_c                   24.8817(8)
_cell_measurement_reflns_used    2840
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.597
_cell_measurement_theta_min      2.315
_cell_volume                     15404.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1341
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63008
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_description       block
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0689
_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)+(0.1008P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                2092
_reflns_number_total             4535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803109r-file001.cif
_cod_data_source_block           51128d
_cod_database_code               4108128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.63039(16) 0.59902(14) 0.35280(18) 0.0913(12) Uani 1 1 d .
H1 H 0.6086 0.6293 0.3502 0.110 Uiso 1 1 calc R
C2 C 0.65130(15) 0.58175(16) 0.39802(17) 0.0915(12) Uani 1 1 d .
H2 H 0.6455 0.5988 0.4308 0.110 Uiso 1 1 calc R
C3 C 0.68358(13) 0.53493(12) 0.39297(13) 0.0693(9) Uani 1 1 d .
H3 H 0.7019 0.5182 0.4209 0.083 Uiso 1 1 calc R
C4 C 0.68347(12) 0.51811(11) 0.33969(12) 0.0594(8) Uani 1 1 d .
C5 C 0.71025(12) 0.47038(12) 0.31789(12) 0.0556(8) Uani 1 1 d .
C6 C 0.75472(13) 0.44906(12) 0.34393(12) 0.0598(9) Uani 1 1 d .
H6 H 0.7677 0.4658 0.3748 0.072 Uiso 1 1 calc R
C7 C 0.78002(12) 0.40369(12) 0.32498(12) 0.0599(8) Uani 1 1 d .
H7 H 0.8094 0.3898 0.3434 0.072 Uiso 1 1 calc R
C8 C 0.76203(11) 0.37826(11) 0.27841(12) 0.0514(8) Uani 1 1 d .
C9 C 0.77980(11) 0.33043(11) 0.24810(11) 0.0494(7) Uani 1 1 d .
C10 C 0.82311(11) 0.29526(11) 0.25576(11) 0.0482(7) Uani 1 1 d .
C11 C 0.86626(11) 0.29556(11) 0.29852(11) 0.0510(8) Uani 1 1 d .
C12 C 0.90261(12) 0.34557(11) 0.29591(13) 0.0629(9) Uani 1 1 d .
H12A H 0.8827 0.3762 0.3094 0.075 Uiso 1 1 calc R
H12B H 0.9331 0.3400 0.3195 0.075 Uiso 1 1 calc R
C13 C 0.92316(15) 0.35878(14) 0.24037(16) 0.0891(12) Uani 1 1 d .
H13A H 0.9391 0.3266 0.2253 0.107 Uiso 1 1 calc R
H13B H 0.8927 0.3683 0.2180 0.107 Uiso 1 1 calc R
C14 C 0.96305(17) 0.40266(15) 0.23710(19) 0.1102(14) Uani 1 1 d .
H14A H 0.9956 0.3913 0.2554 0.132 Uiso 1 1 calc R
H14B H 0.9490 0.4336 0.2562 0.132 Uiso 1 1 calc R
C15 C 0.97773(19) 0.41989(19) 0.1797(2) 0.1294(17) Uani 1 1 d .
H15A H 0.9884 0.3880 0.1600 0.155 Uiso 1 1 calc R
H15B H 0.9455 0.4338 0.1627 0.155 Uiso 1 1 calc R
C16 C 1.0182(3) 0.4582(2) 0.1739(3) 0.188(3) Uani 1 1 d .
H16A H 1.0516 0.4426 0.1867 0.225 Uiso 1 1 calc R
H16B H 1.0098 0.4883 0.1973 0.225 Uiso 1 1 calc R
C17 C 1.0276(2) 0.4794(2) 0.1195(2) 0.171(2) Uani 1 1 d .
H17A H 1.0390 0.4507 0.0963 0.256 Uiso 1 1 calc R
H17B H 1.0550 0.5065 0.1208 0.256 Uiso 1 1 calc R
H17C H 0.9950 0.4947 0.1058 0.256 Uiso 1 1 calc R
C18 C 0.89938(11) 0.24676(11) 0.28220(11) 0.0504(7) Uani 1 1 d .
C19 C 0.94454(12) 0.22830(12) 0.30805(12) 0.0566(8) Uani 1 1 d .
H19 H 0.9579 0.2466 0.3378 0.068 Uiso 1 1 calc R
C20 C 0.84416(12) 0.28497(12) 0.35575(12) 0.0625(9) Uani 1 1 d .
H20A H 0.8738 0.2745 0.3788 0.075 Uiso 1 1 calc R
H20B H 0.8296 0.3183 0.3698 0.075 Uiso 1 1 calc R
C21 C 0.80144(14) 0.24241(14) 0.35868(13) 0.0760(10) Uani 1 1 d .
H21A H 0.7689 0.2565 0.3425 0.091 Uiso 1 1 calc R
H21B H 0.8129 0.2120 0.3372 0.091 Uiso 1 1 calc R
C22 C 0.78817(15) 0.22284(15) 0.41379(15) 0.0910(12) Uani 1 1 d .
H22A H 0.7795 0.2534 0.4363 0.109 Uiso 1 1 calc R
H22B H 0.8197 0.2055 0.4290 0.109 Uiso 1 1 calc R
C23 C 0.74121(17) 0.18324(18) 0.41500(17) 0.1101(14) Uani 1 1 d .
H23A H 0.7085 0.2025 0.4063 0.132 Uiso 1 1 calc R
H23B H 0.7468 0.1564 0.3873 0.132 Uiso 1 1 calc R
C24 C 0.7336(2) 0.1551(2) 0.4679(2) 0.1360(18) Uani 1 1 d .
H24A H 0.7659 0.1350 0.4764 0.163 Uiso 1 1 calc R
H24B H 0.7285 0.1818 0.4958 0.163 Uiso 1 1 calc R
C25 C 0.6869(3) 0.1178(3) 0.4678(3) 0.197(3) Uani 1 1 d .
H25A H 0.6582 0.1331 0.4470 0.296 Uiso 1 1 calc R
H25B H 0.6748 0.1122 0.5041 0.296 Uiso 1 1 calc R
H25C H 0.6974 0.0840 0.4524 0.296 Uiso 1 1 calc R
S1 S 0.64713(5) 0.56066(4) 0.30034(4) 0.0983(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 S1 112.6(3) . .
C2 C1 H1 123.7 . .
S1 C1 H1 123.7 . .
C1 C2 C3 114.6(3) . .
C1 C2 H2 122.7 . .
C3 C2 H2 122.7 . .
C4 C3 C2 109.3(3) . .
C4 C3 H3 125.4 . .
C2 C3 H3 125.4 . .
C3 C4 C5 126.6(3) . .
C3 C4 S1 111.2(2) . .
C5 C4 S1 122.2(2) . .
C6 C5 C19 118.0(3) . 8_645
C6 C5 C4 120.0(3) . .
C19 C5 C4 122.0(3) 8_645 .
C7 C6 C5 121.2(3) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.7(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C18 C8 C7 117.6(3) 8_645 .
C18 C8 C9 108.4(3) 8_645 .
C7 C8 C9 133.9(3) . .
C10 C9 C10 120.5(3) . 8_645
C10 C9 C8 131.6(3) . .
C10 C9 C8 107.9(3) 8_645 .
C9 C10 C9 119.5(3) . 11_556
C9 C10 C11 129.7(3) . .
C9 C10 C11 110.8(3) 11_556 .
C10 C11 C18 101.1(2) . .
C10 C11 C12 113.1(2) . .
C18 C11 C12 108.4(2) . .
C10 C11 C20 113.2(2) . .
C18 C11 C20 107.6(2) . .
C12 C11 C20 112.6(2) . .
C13 C12 C11 114.4(3) . .
C13 C12 H12A 108.7 . .
C11 C12 H12A 108.7 . .
C13 C12 H12B 108.7 . .
C11 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C14 C13 C12 116.0(3) . .
C14 C13 H13A 108.3 . .
C12 C13 H13A 108.3 . .
C14 C13 H13B 108.3 . .
C12 C13 H13B 108.3 . .
H13A C13 H13B 107.4 . .
C13 C14 C15 114.7(4) . .
C13 C14 H14A 108.6 . .
C15 C14 H14A 108.6 . .
C13 C14 H14B 108.6 . .
C15 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
C16 C15 C14 117.4(5) . .
C16 C15 H15A 108.0 . .
C14 C15 H15A 108.0 . .
C16 C15 H15B 108.0 . .
C14 C15 H15B 108.0 . .
H15A C15 H15B 107.2 . .
C15 C16 C17 117.1(6) . .
C15 C16 H16A 108.0 . .
C17 C16 H16A 108.0 . .
C15 C16 H16B 108.0 . .
C17 C16 H16B 108.0 . .
H16A C16 H16B 107.3 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C8 C18 C19 122.4(3) 11_556 .
C8 C18 C11 111.8(2) 11_556 .
C19 C18 C11 125.8(3) . .
C18 C19 C5 120.0(3) . 11_556
C18 C19 H19 120.0 . .
C5 C19 H19 120.0 11_556 .
C21 C20 C11 114.6(2) . .
C21 C20 H20A 108.6 . .
C11 C20 H20A 108.6 . .
C21 C20 H20B 108.6 . .
C11 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
C22 C21 C20 115.5(3) . .
C22 C21 H21A 108.4 . .
C20 C21 H21A 108.4 . .
C22 C21 H21B 108.4 . .
C20 C21 H21B 108.4 . .
H21A C21 H21B 107.5 . .
C21 C22 C23 113.4(3) . .
C21 C22 H22A 108.9 . .
C23 C22 H22A 108.9 . .
C21 C22 H22B 108.9 . .
C23 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C24 C23 C22 114.5(4) . .
C24 C23 H23A 108.6 . .
C22 C23 H23A 108.6 . .
C24 C23 H23B 108.6 . .
C22 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
C25 C24 C23 112.9(5) . .
C25 C24 H24A 109.0 . .
C23 C24 H24A 109.0 . .
C25 C24 H24B 109.0 . .
C23 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C1 S1 C4 92.20(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.312(4) .
C1 S1 1.670(4) .
C1 H1 0.9300 .
C2 C3 1.421(4) .
C2 H2 0.9300 .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C5 1.466(4) .
C4 S1 1.702(3) .
C5 C6 1.388(4) .
C5 C19 1.393(4) 8_645
C6 C7 1.376(4) .
C6 H6 0.9300 .
C7 C8 1.394(4) .
C7 H7 0.9300 .
C8 C18 1.371(4) 8_645
C8 C9 1.477(4) .
C9 C10 1.401(4) .
C9 C10 1.407(3) 8_645
C10 C9 1.407(3) 11_556
C10 C11 1.512(4) .
C11 C18 1.523(4) .
C11 C12 1.540(4) .
C11 C20 1.549(4) .
C12 C13 1.510(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.478(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.534(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.395(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.471(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C8 1.371(4) 11_556
C18 C19 1.374(4) .
C19 C5 1.393(4) 11_556
C19 H19 0.9300 .
C20 C21 1.502(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.492(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.529(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.502(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.488(6) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S1 C1 C2 C3 0.3(5) . .
C1 C2 C3 C4 -1.6(5) . .
C2 C3 C4 C5 -177.7(3) . .
C2 C3 C4 S1 2.1(4) . .
C3 C4 C5 C6 -25.2(5) . .
S1 C4 C5 C6 154.9(2) . .
C3 C4 C5 C19 153.6(3) . 8_645
S1 C4 C5 C19 -26.2(4) . 8_645
C19 C5 C6 C7 -0.2(4) 8_645 .
C4 C5 C6 C7 178.7(3) . .
C5 C6 C7 C8 1.0(5) . .
C6 C7 C8 C18 -1.5(4) . 8_645
C6 C7 C8 C9 179.7(3) . .
C18 C8 C9 C10 178.4(3) 8_645 .
C7 C8 C9 C10 -2.7(5) . .
C18 C8 C9 C10 -1.1(3) 8_645 8_645
C7 C8 C9 C10 177.8(3) . 8_645
C10 C9 C10 C9 -1.0(5) 8_645 11_556
C8 C9 C10 C9 179.59(17) . 11_556
C10 C9 C10 C11 179.26(17) 8_645 .
C8 C9 C10 C11 -0.2(5) . .
C9 C10 C11 C18 -179.8(3) . .
C9 C10 C11 C18 0.4(3) 11_556 .
C9 C10 C11 C12 -64.1(4) . .
C9 C10 C11 C12 116.1(3) 11_556 .
C9 C10 C11 C20 65.5(4) . .
C9 C10 C11 C20 -114.3(3) 11_556 .
C10 C11 C12 C13 -47.6(3) . .
C18 C11 C12 C13 63.6(3) . .
C20 C11 C12 C13 -177.5(3) . .
C11 C12 C13 C14 -173.3(3) . .
C12 C13 C14 C15 -172.6(3) . .
C13 C14 C15 C16 -175.1(4) . .
C14 C15 C16 C17 -172.8(5) . .
C10 C11 C18 C8 -1.1(3) . 11_556
C12 C11 C18 C8 -120.2(3) . 11_556
C20 C11 C18 C8 117.8(3) . 11_556
C10 C11 C18 C19 179.9(3) . .
C12 C11 C18 C19 60.9(4) . .
C20 C11 C18 C19 -61.2(4) . .
C8 C18 C19 C5 -0.5(4) 11_556 11_556
C11 C18 C19 C5 178.3(3) . 11_556
C10 C11 C20 C21 40.5(3) . .
C18 C11 C20 C21 -70.4(3) . .
C12 C11 C20 C21 170.3(2) . .
C11 C20 C21 C22 167.0(3) . .
C20 C21 C22 C23 175.0(3) . .
C21 C22 C23 C24 169.1(3) . .
C22 C23 C24 C25 178.8(4) . .
C2 C1 S1 C4 0.8(3) . .
C3 C4 S1 C1 -1.7(3) . .
C5 C4 S1 C1 178.2(3) . .
