##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section A. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#           Copyright International Union of Crystallography                 #
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data_global
_journal_date_recd_electronic     2004-01-30
_journal_date_accepted     2004-06-23
_journal_name_full     'Acta Crystallographica, Section A'
_journal_year     2004
_journal_volume     60
_journal_issue      5
_journal_page_first     488
_journal_page_last     493
_publ_contact_author     Yu,Wang
_publ_contact_author_email     wangyu@ntu.edu.tw
_publ_contact_author_fax     866-2-23638377
_publ_contact_author_phone     866-2-23630231-2325
_publ_section_title
;
Topological analyses and bond characterization of 1,3,5,7-tetra-t-butyl-
sindacene: A weak Csp3-H...H-Csp2 type dihydrogen interaction
;
loop_
    _publ_author_name
    Wang,Chih-Chieh;Tang,Ting-Hua;Wu,Lai-Chin,
    and
    Wang,Yu
_publ_author_address
;
Dept. of Chem., National Taiwan University
Taipei, Taoiwan; Dept of Chem., Souchou univ., Taipei, Taiwan
;
data_I
_chemical_name_systematic
;
 ?  #Insert the chemical name here.
;
_chemical_name_common     1,3,5,7-tetra-tert-butyl-s-indacene
_chemical_formula_moiety     'C28 H40 '
_chemical_formula_sum     'C28 H40 '
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     376.62
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    x,y,z
    -x,-y,-z
    1/2-x,1/2+y,1/2-z
    1/2+x,1/2-y,1/2+z
_cell_length_a     9.700(3)
_cell_length_b     11.746(3)
_cell_length_c     10.858(2)
_cell_angle_alpha     90.0
_cell_angle_beta     107.67(2)
_cell_angle_gamma     90.0
_cell_volume     1178.8(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     75
_cell_measurement_theta_min     8.0
_cell_measurement_theta_max     20.0
_cell_measurement_temperature     293
_cell_special_details
;
 ?  #Insert any comments here.
;
_exptl_crystal_description     ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.14
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.061
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     416
_exptl_absorpt_coefficient_mu     0.53
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?  #Insert any special details here.
;
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_source     'xray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Nonius CAD-4    '
_diffrn_measurement_method     'Theta/2theta scan b/P/b '
_diffrn_reflns_number     22180
_diffrn_reflns_av_R_equivalents     0.027
_diffrn_reflns_av_sigmaI/netI     ?
_diffrn_reflns_theta_min     0.00
_diffrn_reflns_theta_max     41.64
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     20
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     1
_diffrn_standards_decay_%     0
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    -5 3 1
    -1 -2 -4
    -1 -4 2
_refine_special_details
;
 ?  #Insert any special details here.
;
_reflns_number_total     5636
_reflns_number_observed     5171
_reflns_observed_criterion     'Inet > 2.0\s(Inet)'
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0377
_refine_ls_R_factor_obs     0.0339
_refine_ls_wR_factor_all     0.0383
_refine_ls_wR_factor_obs     0.0196
_refine_ls_goodness_of_fit_all     ?
_refine_ls_goodness_of_fit_obs     2.65
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_reflns     5171
_refine_ls_number_parameters     127
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details     'w =  1/[σ²(F)+0.0001F²]'
_refine_ls_shift/esd_max     0.005
_refine_ls_shift/esd_mean     ?
_refine_diff_density_max     0.61
_refine_diff_density_min     -0.51
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
    H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
_computing_data_collection     cad4
_computing_cell_refinement     ?
_computing_data_reduction     'NRCVAX DATRD2'
_computing_structure_solution     'NRCVAX SOLVER'
_computing_structure_refinement     'XDLSM'
_computing_molecular_graphics     'NRCVAX'
_computing_publication_material     'NRCVAX TABLES'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_type_symbol
    C5 0.50054(8) 0.11150(6) 0.21320(7) 0.0126(3) Uani ? . C
    C6 0.40235(7) 0.14227(6) 0.28023(7) 0.0114(3) Uani ? . C
    C2 0.43842(7) 0.07464(6) 0.39656(7) 0.0105(3) Uani ? . C
    C3 0.55905(7) 0.00230(6) 0.39658(7) 0.0104(3) Uani ? . C
    C4 0.59705(7) 0.02731(6) 0.28093(7) 0.0112(3) Uani ? . C
    C1 0.38117(7) 0.07190(6) 0.50022(7) 0.0112(3) Uani ? . C
    C7 0.72063(8) -0.02409(7) 0.24100(7) 0.0129(3) Uani ? . C
    C8 0.28247(8) 0.22986(6) 0.23615(7) 0.0141(3) Uani ? . C
    C9 0.72881(9) 0.02753(7) 0.11347(7) 0.0174(3) Uani ? . C
    C10 0.69976(9) -0.15374(7) 0.22311(8) 0.0196(4) Uani ? . C
    C11 0.86505(8) 0.00136(8) 0.34609(8) 0.0202(4) Uani ? . C
    C12 0.27751(9) 0.27954(7) 0.10403(8) 0.0209(4) Uani ? . C
    C13 0.30817(10) 0.32864(7) 0.33429(8) 0.0246(4) Uani ? . C
    C14 0.13491(9) 0.17395(8) 0.22202(9) 0.0245(4) Uani ? . C
    H1 0.293 0.127 0.501 0.0218 Uiso ? . H
    H5 0.503 0.149 0.123 0.0235 Uiso ? . H
    H91 0.749 0.118 0.122 0.0293 Uiso ? . H
    H92 0.817 -0.010 0.087 0.0293 Uiso ? . H
    H93 0.633 0.011 0.034 0.0293 Uiso ? . H
    H101 0.599 -0.172 0.150 0.0320 Uiso ? . H
    H102 0.790 -0.190 0.199 0.0320 Uiso ? . H
    H103 0.693 -0.197 0.309 0.0320 Uiso ? . H
    H111 0.871 -0.041 0.436 0.0312 Uiso ? . H
    H112 0.957 -0.030 0.319 0.0312 Uiso ? . H
    H113 0.880 0.092 0.363 0.0312 Uiso ? . H
    H121 0.261 0.213 0.032 0.0321 Uiso ? . H
    H122 0.376 0.323 0.105 0.0321 Uiso ? . H
    H123 0.192 0.342 0.073 0.0321 Uiso ? . H
    H131 0.311 0.299 0.429 0.0358 Uiso ? . H
    H132 0.222 0.390 0.302 0.0358 Uiso ? . H
    H133 0.413 0.367 0.347 0.0358 Uiso ? . H
    H141 0.127 0.141 0.313 0.0354 Uiso ? . H
    H142 0.113 0.104 0.155 0.0354 Uiso ? . H
    H143 0.049 0.235 0.187 0.0354 Uiso ? . H
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    C5 C6 1.4102(10)
    C5 C4 1.4060(11)
    C5 H5 1.0760(7)
    C6 C2 1.4424(10)
    C6 C8 1.5172(11)
    C6 H1 2.9045(9)
    C2 C3 1.4461(10)
    C2 C1 1.3984(10)
    C2 H1 2.1505(8)
    C3 C4 1.4422(10)
    C3 C1a 1.3990(10)
    C3 H1a 2.1562(8)
    C4 C7 1.5182(10)
    C1 C3a 1.3990(10)
    C1 H1 1.0767(7)
    C7 C9 1.5356(11)
    C7 C10 1.5408(12)
    C7 C11 1.5439(12)
    C8 C12 1.5359(11)
    C8 C13 1.5436(12)
    C8 C14 1.5395(12)
    C9 H91 1.0797(9)
    C9 H92 1.0795(8)
    C9 H93 1.077(14)
    C10 H101 1.077(14)
    C10 H102 1.075(4)
    C10 H103 1.0810(10)
    C11 H111 1.0820(10)
    C11 H112 1.085(5)
    C11 H113 1.0830(10)
    C12 H121 1.083(2)
    C12 H122 1.0800(10)
    C12 H123 1.082(5)
    C13 H131 1.0780(10)
    C13 H132 1.078(5)
    C13 H133 1.082(3)
    C14 H141 1.085(2)
    C14 H142 1.075(3)
    C14 H143 1.077(6)
    H1 H141 2.19(3)
    H1 H131 2.1920(10)
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    ? ? ? ? ? ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    C6 C5 C4 110.92(6)
    C6 C5 H5 124.34(7)
    C4 C5 H5 124.72(7)
    C5 C6 C2 106.77(6)
    C5 C6 C8 125.74(6)
    C5 C6 H1 152.03(5)
    C2 C6 C8 127.49(6)
    C2 C6 H1 45.32(4)
    C8 C6 H1 82.20(4)
    C6 C2 C3 107.75(6)
    C6 C2 C1 131.87(6)
    C6 C2 H1 106.20(5)
    C3 C2 C1 120.35(6)
    C3 C2 H1 146.01(5)
    C1 C2 H1 25.67(3)
    C2 C3 C4 107.51(6)
    C2 C3 C1a 120.32(6)
    C2 C3 H1a 145.77(5)
    C4 C3 C1a 132.15(6)
    C4 C3 H1a 106.72(5)
    C1a C3 H1a 25.46(3)
    C5 C4 C3 107.05(6)
    C5 C4 C7 126.04(6)
    C3 C4 C7 126.89(6)
    C2 C1 C3a 119.32(6)
    C2 C1 H1 120.09(6)
    C3a C1 H1 120.58(6)
    C4 C7 C9 111.22(6)
    C4 C7 C10 110.13(6)
    C4 C7 C11 109.27(6)
    C9 C7 C10 108.50(6)
    C9 C7 C11 107.84(6)
    C10 C7 C11 109.85(6)
    C6 C8 C12 110.85(6)
    C6 C8 C13 110.13(6)
    C6 C8 C14 110.03(7)
    C12 C8 C13 108.17(7)
    C12 C8 C14 107.72(7)
    C13 C8 C14 109.87(7)
    C7 C9 H91 111.82(7)
    C7 C9 H92 110.19(7)
    C7 C9 H93 112.45(7)
    H91 C9 H92 106.56(7)
    H91 C9 H93 109.56(7)
    H92 C9 H93 105.94(7)
    C7 C10 H101 110.34(7)
    C7 C10 H102 109.79(7)
    C7 C10 H103 113.12(7)
    H101 C10 H102 111.14(7)
    H101 C10 H103 105.44(7)
    H102 C10 H103 106.91(7)
    C7 C11 H111 111.51(7)
    C7 C11 H112 111.71(7)
    C7 C11 H113 111.21(7)
    H111 C11 H112 105.22(7)
    H111 C11 H113 109.22(7)
    H112 C11 H113 107.72(7)
    C8 C12 H121 110.82(7)
    C8 C12 H122 112.97(7)
    C8 C12 H123 110.52(7)
    H121 C12 H122 106.98(7)
    H121 C12 H123 109.55(8)
    H122 C12 H123 105.80(8)
    C8 C13 H131 111.29(7)
    C8 C13 H132 109.52(8)
    C8 C13 H133 110.27(7)
    H131 C13 H132 108.63(8)
    H131 C13 H133 105.34(8)
    H132 C13 H133 111.73(8)
    C8 C14 H141 112.25(7)
    C8 C14 H142 112.12(7)
    C8 C14 H143 110.55(8)
    H141 C14 H142 107.05(8)
    H141 C14 H143 107.19(8)
    H142 C14 H143 107.40(8)
    C6 H1 C2 28.48(2)
    C6 H1 C3a 96.67(3)
    C6 H1 C1 62.72(4)
    C6 H1 H103a 145.298(16)
    C6 H1 H111a 140.980(17)
    C6 H1 H131 63.872(15)
    C6 H1 H141 64.81(2)
    C2 H1 C3a 68.20(3)
    C2 H1 C1 34.24(4)
    C2 H1 H103a 137.79(2)
    C2 H1 H111a 133.92(2)
    C2 H1 H131 86.50(2)
    C2 H1 H141 86.80(3)
    C3a H1 C1 33.96(4)
    C3a H1 H103a 86.16(2)
    C3a H1 H111a 86.68(3)
    C3a H1 H131 136.12(2)
    C3a H1 H141 136.21(2)
    C1 H1 H103a 114.05(4)
    C1 H1 H111a 112.31(4)
    C1 H1 H131 113.74(4)
    C1 H1 H141 113.66(4)
    H103a H1 H111a 73.610(15)
    H103a H1 H131 90.318(12)
    H103a H1 H141 132.206(13)
    H111a H1 H131 133.860(7)
    H111a H1 H141 86.044(19)
    H131 H1 H141 73.269(7)
    C10 H103 H1a 129.75(4)
    C11 H111 H1a 131.23(4)
    C13 H131 H1 131.36(5)
    C14 H141 H1 130.15(5)
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
    ? ? ? ? ? ? ? ? ? ?
