##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and 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 is obtainable 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2',5'-Dimethyl-p-terphenyl
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H18'
_chemical_formula_sum     'C20 H18'
_chemical_formula_iupac     'C20 H18'
_chemical_formula_weight     258.34
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_space_group_name_Hall     'P 2c -2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    'x+1/2, -y+1/2, z'
    '-x+1/2, y+1/2, z+1/2'
_cell_length_a     10.5331(10)
_cell_length_b     6.8752(6)
_cell_length_c     20.0035(18)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1448.6(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7650
_cell_measurement_theta_min     2.18
_cell_measurement_theta_max     28.75
_cell_measurement_temperature     133(2)
_exptl_crystal_description     tablet
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.185
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     552
_exptl_absorpt_coefficient_mu     0.067
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     133(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method     'ω scan'
_diffrn_detector_area_resol_mean     8.192
_diffrn_reflns_number     12571
_diffrn_reflns_av_R_equivalents     0.1015
_diffrn_reflns_av_sigmaI/netI     0.0488
_diffrn_reflns_theta_min     2.04
_diffrn_reflns_theta_max     28.3
_diffrn_reflns_theta_full     27.00
_diffrn_measured_fraction_theta_max     0.953
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     1755
_reflns_number_gt     1546
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0773
_refine_ls_R_factor_gt     0.0687
_refine_ls_wR_factor_gt     0.1433
_refine_ls_wR_factor_ref     0.1474
_refine_ls_goodness_of_fit_ref     1.124
_refine_ls_restrained_S_all     1.108
_refine_ls_number_reflns     1755
_refine_ls_number_parameters     183
_refine_ls_number_restraints     53
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0376P)²+1.2909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.270
_refine_diff_density_min     -0.234
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
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'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP (Siemens, 1994)'
_computing_publication_material     SHELXL97
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_disorder_assembly
    _atom_site_disorder_group
    C C11 0.6172(4) 0.0661(6) 0.4629(2) 0.0234(9) Uani d U 1 . .
    C C12 0.7490(4) 0.0504(7) 0.4657(3) 0.0284(9) Uani d U 1 . .
    H H12 0.7991 0.1104 0.4320 0.034 Uiso calc R 1 . .
    C C13 0.8080(4) -0.0507(7) 0.5165(4) 0.0361(13) Uani d U 1 . .
    H H13 0.8979 -0.0603 0.5176 0.043 Uiso calc R 1 . .
    C C14 0.7348(5) -0.1391(7) 0.5664(3) 0.0367(12) Uani d U 1 . .
    H H14 0.7750 -0.2083 0.6017 0.044 Uiso calc R 1 . .
    C C15 0.6044(5) -0.1255(7) 0.5643(3) 0.0355(11) Uani d U 1 . .
    H H15 0.5545 -0.1852 0.5981 0.043 Uiso calc R 1 . .
    C C16 0.5458(4) -0.0240(6) 0.5125(2) 0.0245(9) Uani d U 1 . .
    H H16 0.4558 -0.0163 0.5111 0.029 Uiso calc R 1 . .
    C C21 0.5532(3) 0.1670(6) 0.4055(2) 0.0182(8) Uani d U 1 . .
    C C22 0.5719(3) 0.3639(6) 0.3921(2) 0.0207(9) Uani d U 1 . .
    C C23 0.5079(4) 0.4420(6) 0.3369(2) 0.0215(8) Uani d U 1 . .
    H H23 0.5202 0.5758 0.3270 0.026 Uiso calc R 1 . .
    C C24 0.4278(3) 0.3353(6) 0.2961(2) 0.0220(9) Uani d U 1 . .
    C C25 0.4098(4) 0.1343(6) 0.3102(2) 0.0222(9) Uani d U 1 . .
    C C26 0.4726(4) 0.0576(5) 0.3646(2) 0.0220(8) Uani d U 1 . .
    H H26 0.4606 -0.0761 0.3748 0.026 Uiso calc R 1 . .
    C C27 0.6535(4) 0.4912(6) 0.4357(3) 0.0266(9) Uani d U 1 . .
    H H27A 0.6226 0.4856 0.4818 0.032 Uiso calc R 1 . .
    H H27B 0.6496 0.6257 0.4195 0.032 Uiso calc R 1 . .
    H H27C 0.7415 0.4452 0.4340 0.032 Uiso calc R 1 . .
    C C28 0.3268(4) 0.0057(6) 0.2669(3) 0.0276(10) Uani d U 1 . .
    H H28A 0.3607 -0.1270 0.2669 0.033 Uiso calc R 1 . .
    H H28B 0.3259 0.0562 0.2211 0.033 Uiso calc R 1 . .
    H H28C 0.2401 0.0048 0.2847 0.033 Uiso calc R 1 . .
    C C31 0.3632(4) 0.4346(6) 0.2394(2) 0.0231(9) Uani d U 1 . .
    C C32 0.2303(4) 0.4471(7) 0.2377(2) 0.0278(9) Uani d U 1 . .
    H H32 0.1808 0.3857 0.2713 0.033 Uiso calc R 1 . .
    C C33 0.1714(5) 0.5508(8) 0.1861(4) 0.0397(12) Uani d U 1 . .
    H H33 0.0815 0.5625 0.1855 0.048 Uiso calc R 1 . .
    C C34 0.2423(6) 0.6357(9) 0.1363(3) 0.0443(14) Uani d U 1 . .
    H H34 0.2015 0.7032 0.1009 0.053 Uiso calc R 1 . .
    C C35 0.3732(5) 0.6226(7) 0.1380(3) 0.0393(12) Uani d U 1 . .
    H H35 0.4222 0.6822 0.1037 0.047 Uiso calc R 1 . .
    C C36 0.4331(4) 0.5238(7) 0.1889(3) 0.0336(10) Uani d U 1 . .
    H H36 0.5232 0.5165 0.1895 0.040 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
 Least-squares planes (x,y,z in crystal coordinates) and deviations from them
 (* indicates atom used to define plane)
  0.4278 (0.0213) x + 5.7566 (0.0086) y + 10.9067 (0.0383) z = 5.6895 (0.0238)
 *    0.0036 (0.0031)  C11
 *   -0.0001 (0.0034)  C12
 *   -0.0026 (0.0040)  C13
 *    0.0019 (0.0036)  C14
 *    0.0015 (0.0033)  C15
 *   -0.0043 (0.0035)  C16
 Rms deviation of fitted atoms =   0.0027
 - 8.1650 (0.0083) x + 1.5861 (0.0083) y + 11.7645 (0.0198) z = 0.5196 (0.0112)
 Angle to previous plane (with approximate esd) = 61.16 ( 0.15 )
 *   -0.0013 (0.0030)  C21
 *    0.0011 (0.0030)  C22
 *   -0.0019 (0.0031)  C23
 *    0.0027 (0.0030)  C24
 *   -0.0028 (0.0030)  C25
 *    0.0022 (0.0030)  C26
 Rms deviation of fitted atoms =   0.0021
  0.4618 (0.0221) x + 5.7815 (0.0083) y + 10.7894 (0.0376) z = 5.2627 (0.0076)
 Angle to previous plane (with approximate esd) = 61.50 ( 0.15 )
 *    0.0004 (0.0031)  C31
 *   -0.0066 (0.0033)  C32
 *    0.0087 (0.0040)  C33
 *   -0.0044 (0.0037)  C34
 *   -0.0019 (0.0034)  C35
 *    0.0038 (0.0036)  C36
 Rms deviation of fitted atoms =   0.0051
;
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
    C11 C16 . 1.392(7) ?
    C11 C12 . 1.394(5) ?
    C11 C21 . 1.501(6) y
    C12 C13 . 1.380(8) ?
    C13 C14 . 1.400(9) ?
    C14 C15 . 1.377(7) ?
    C15 C16 . 1.393(7) ?
    C21 C22 . 1.394(6) ?
    C21 C26 . 1.398(6) ?
    C22 C23 . 1.399(6) ?
    C22 C27 . 1.505(6) ?
    C23 C24 . 1.385(6) ?
    C24 C25 . 1.423(6) ?
    C24 C31 . 1.489(6) y
    C25 C26 . 1.379(6) ?
    C25 C28 . 1.515(6) ?
    C31 C36 . 1.393(7) ?
    C31 C32 . 1.403(6) ?
    C32 C33 . 1.400(8) ?
    C33 C34 . 1.375(9) ?
    C34 C35 . 1.382(8) ?
    C35 C36 . 1.377(8) ?
    C12 H12 . 0.9500 ?
    C13 H13 . 0.9500 ?
    C14 H14 . 0.9500 ?
    C15 H15 . 0.9500 ?
    C16 H16 . 0.9500 ?
    C23 H23 . 0.9500 ?
    C26 H26 . 0.9500 ?
    C27 H27A . 0.9800 ?
    C27 H27B . 0.9800 ?
    C27 H27C . 0.9800 ?
    C28 H28A . 0.9800 ?
    C28 H28B . 0.9800 ?
    C28 H28C . 0.9800 ?
    C32 H32 . 0.9500 ?
    C33 H33 . 0.9500 ?
    C34 H34 . 0.9500 ?
    C35 H35 . 0.9500 ?
    C36 H36 . 0.9500 ?
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
    C16 C11 C12 . . 118.3(4) ?
    C16 C11 C21 . . 120.6(3) ?
    C12 C11 C21 . . 120.9(4) ?
    C13 C12 C11 . . 121.2(5) ?
    C12 C13 C14 . . 119.7(4) ?
    C15 C14 C13 . . 119.9(4) ?
    C14 C15 C16 . . 119.9(5) ?
    C11 C16 C15 . . 121.0(4) ?
    C22 C21 C26 . . 119.7(4) ?
    C22 C21 C11 . . 122.2(4) ?
    C26 C21 C11 . . 118.1(4) ?
    C21 C22 C23 . . 117.1(4) ?
    C21 C22 C27 . . 122.3(4) ?
    C23 C22 C27 . . 120.6(4) ?
    C24 C23 C22 . . 123.7(4) y
    C23 C24 C25 . . 118.6(4) ?
    C23 C24 C31 . . 119.0(4) ?
    C25 C24 C31 . . 122.4(4) ?
    C26 C25 C24 . . 117.7(4) ?
    C26 C25 C28 . . 120.3(4) ?
    C24 C25 C28 . . 122.0(4) ?
    C25 C26 C21 . . 123.2(4) y
    C36 C31 C32 . . 118.9(4) ?
    C36 C31 C24 . . 120.9(4) ?
    C32 C31 C24 . . 120.1(4) ?
    C33 C32 C31 . . 119.4(5) ?
    C34 C33 C32 . . 120.6(5) ?
    C33 C34 C35 . . 119.8(5) ?
    C36 C35 C34 . . 120.5(5) ?
    C35 C36 C31 . . 120.8(5) ?
    C13 C12 H12 . . 119.4 ?
    C11 C12 H12 . . 119.4 ?
    C12 C13 H13 . . 120.1 ?
    C14 C13 H13 . . 120.1 ?
    C15 C14 H14 . . 120.1 ?
    C13 C14 H14 . . 120.1 ?
    C14 C15 H15 . . 120.0 ?
    C16 C15 H15 . . 120.0 ?
    C11 C16 H16 . . 119.5 ?
    C15 C16 H16 . . 119.5 ?
    C24 C23 H23 . . 118.1 ?
    C22 C23 H23 . . 118.1 ?
    C25 C26 H26 . . 118.4 ?
    C21 C26 H26 . . 118.4 ?
    C22 C27 H27A . . 109.5 ?
    C22 C27 H27B . . 109.5 ?
    H27A C27 H27B . . 109.5 ?
    C22 C27 H27C . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
    C25 C28 H28A . . 109.5 ?
    C25 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C25 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C33 C32 H32 . . 120.3 ?
    C31 C32 H32 . . 120.3 ?
    C34 C33 H33 . . 119.7 ?
    C32 C33 H33 . . 119.7 ?
    C33 C34 H34 . . 120.1 ?
    C35 C34 H34 . . 120.1 ?
    C36 C35 H35 . . 119.8 ?
    C34 C35 H35 . . 119.8 ?
    C35 C36 H36 . . 119.6 ?
    C31 C36 H36 . . 119.6 ?
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
    C16 C11 C12 C13 . . . . -0.4(7) ?
    C21 C11 C12 C13 . . . . -176.6(5) ?
    C11 C12 C13 C14 . . . . -0.2(8) ?
    C12 C13 C14 C15 . . . . 0.3(8) ?
    C13 C14 C15 C16 . . . . 0.0(7) ?
    C12 C11 C16 C15 . . . . 0.8(7) ?
    C21 C11 C16 C15 . . . . 177.1(4) ?
    C14 C15 C16 C11 . . . . -0.6(7) ?
    C16 C11 C21 C22 . . . . 121.0(5) ?
    C12 C11 C21 C22 . . . . -62.9(6) ?
    C16 C11 C21 C26 . . . . -59.1(6) ?
    C12 C11 C21 C26 . . . . 117.1(5) ?
    C26 C21 C22 C23 . . . . -0.4(5) ?
    C11 C21 C22 C23 . . . . 179.5(4) ?
    C26 C21 C22 C27 . . . . 177.7(4) ?
    C11 C21 C22 C27 . . . . -2.4(6) ?
    C21 C22 C23 C24 . . . . 0.5(6) ?
    C27 C22 C23 C24 . . . . -177.6(4) ?
    C22 C23 C24 C25 . . . . -0.6(6) ?
    C22 C23 C24 C31 . . . . 179.1(4) ?
    C23 C24 C25 C26 . . . . 0.7(5) ?
    C31 C24 C25 C26 . . . . -179.0(4) ?
    C23 C24 C25 C28 . . . . -178.2(4) ?
    C31 C24 C25 C28 . . . . 2.1(6) ?
    C24 C25 C26 C21 . . . . -0.7(6) ?
    C28 C25 C26 C21 . . . . 178.2(4) ?
    C22 C21 C26 C25 . . . . 0.5(6) ?
    C11 C21 C26 C25 . . . . -179.4(4) ?
    C23 C24 C31 C36 . . . . 59.8(6) ?
    C25 C24 C31 C36 . . . . -120.5(5) ?
    C23 C24 C31 C32 . . . . -117.2(4) ?
    C25 C24 C31 C32 . . . . 62.5(5) ?
    C36 C31 C32 C33 . . . . -0.9(6) ?
    C24 C31 C32 C33 . . . . 176.3(4) ?
    C31 C32 C33 C34 . . . . 1.7(8) ?
    C32 C33 C34 C35 . . . . -1.5(8) ?
    C33 C34 C35 C36 . . . . 0.5(8) ?
    C34 C35 C36 C31 . . . . 0.3(8) ?
    C32 C31 C36 C35 . . . . -0.1(7) ?
    C24 C31 C36 C35 . . . . -177.2(4) ?
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
    C12 H12 Cg2 3 0.95 2.76 3.692(5) 167
    C32 H32 Cg2 3_455 0.95 2.72 3.653(5) 166
    C14 H14 Cg3 2_654 0.95 2.95 3.672(6) 134
    C34 H34 Cg1 2_664 0.95 3.14 3.776(6) 126
    C27 H27B Cg1 1_565 0.98 3.02 3.616(5) 121
    C28 H28A Cg3 1_545 0.98 2.87 3.607(5) 132
data_II
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2',5'-bis(bromomethyl)-p-terphenyl
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H16 Br2'
_chemical_formula_sum     'C20 H16 Br2'
_chemical_formula_iupac     'C20 H16 Br2'
_chemical_formula_weight     416.15
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     11.1019(12)
_cell_length_b     8.2736(11)
_cell_length_c     17.726(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.248(4)
_cell_angle_gamma     90.00
_cell_volume     1628.2(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7864
_cell_measurement_theta_min     2.30
_cell_measurement_theta_max     29.84
_cell_measurement_temperature     133(2)
_exptl_crystal_description     tablet
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.13
_exptl_crystal_density_diffrn     1.698
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     824
_exptl_absorpt_coefficient_mu     4.972
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1998)'
_exptl_absorpt_correction_T_min     0.3943
_exptl_absorpt_correction_T_max     0.5642
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     133(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     8.192
_diffrn_reflns_number     30410
_diffrn_reflns_av_R_equivalents     0.0497
_diffrn_reflns_av_sigmaI/netI     0.0398
_diffrn_reflns_theta_min     2.16
_diffrn_reflns_theta_max     30.51
_diffrn_reflns_theta_full     30.00
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4955
_reflns_number_gt     3628
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0732
_refine_ls_R_factor_gt     0.0452
_refine_ls_wR_factor_gt     0.1170
_refine_ls_wR_factor_ref     0.1318
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_restrained_S_all     1.039
_refine_ls_number_reflns     4955
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0633P)²+4.9114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     2.528
_refine_diff_density_min     -1.660
_refine_ls_extinction_method     none
_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' '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'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP (Siemens, 1994)'
_computing_publication_material     SHELXL97
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_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.35711(3) 0.94149(4) 0.55060(2) 0.02198(11) Uani d . 1 . .
    Br Br2 -0.04017(4) 0.24951(6) 0.47808(3) 0.03356(13) Uani d . 1 . .
    C C11 0.3509(3) 0.4951(4) 0.64888(18) 0.0152(6) Uani d . 1 . .
    C C12 0.3202(4) 0.6307(5) 0.6912(2) 0.0234(8) Uani d . 1 . .
    H H12 0.2789 0.7181 0.6679 0.028 Uiso calc R 1 . .
    C C13 0.3498(4) 0.6388(5) 0.7676(2) 0.0260(8) Uani d . 1 . .
    H H13 0.3298 0.7326 0.7959 0.031 Uiso calc R 1 . .
    C C14 0.4078(4) 0.5120(5) 0.8025(2) 0.0259(8) Uani d . 1 . .
    H H14 0.4277 0.5183 0.8545 0.031 Uiso calc R 1 . .
    C C15 0.4370(4) 0.3751(5) 0.7615(2) 0.0262(8) Uani d . 1 . .
    H H15 0.4761 0.2869 0.7856 0.031 Uiso calc R 1 . .
    C C16 0.4093(3) 0.3667(5) 0.6850(2) 0.0197(7) Uani d . 1 . .
    H H16 0.4302 0.2729 0.6571 0.024 Uiso calc R 1 . .
    C C21 0.3184(3) 0.4870(4) 0.56743(18) 0.0141(6) Uani d . 1 . .
    C C22 0.3588(3) 0.6007(4) 0.51513(18) 0.0135(6) Uani d . 1 . .
    C C23 0.3219(3) 0.5878(4) 0.43981(19) 0.0165(6) Uani d . 1 . .
    H H23 0.3508 0.6646 0.4044 0.020 Uiso calc R 1 . .
    C C24 0.2439(3) 0.4654(4) 0.41476(18) 0.0147(6) Uani d . 1 . .
    C C25 0.2060(3) 0.3490(4) 0.46695(18) 0.0147(6) Uani d . 1 . .
    C C26 0.2453(3) 0.3608(4) 0.54182(18) 0.0154(6) Uani d . 1 . .
    H H26 0.2213 0.2798 0.5767 0.018 Uiso calc R 1 . .
    C C27 0.4430(3) 0.7342(4) 0.5357(2) 0.0165(6) Uani d . 1 . .
    H H27A 0.5034 0.7473 0.4952 0.020 Uiso calc R 1 . .
    H H27B 0.4865 0.7053 0.5827 0.020 Uiso calc R 1 . .
    C C28 0.1256(3) 0.2111(5) 0.4453(2) 0.0198(7) Uani d . 1 . .
    H H28A 0.1560 0.1103 0.4686 0.024 Uiso calc R 1 . .
    H H28B 0.1270 0.1970 0.3898 0.024 Uiso calc R 1 . .
    C C31 0.2049(3) 0.4652(4) 0.33401(19) 0.0171(7) Uani d . 1 . .
    C C32 0.0897(4) 0.5163(5) 0.3135(2) 0.0239(8) Uani d . 1 . .
    H H32 0.0337 0.5473 0.3513 0.029 Uiso calc R 1 . .
    C C33 0.0565(4) 0.5220(5) 0.2373(2) 0.0276(9) Uani d . 1 . .
    H H33 -0.0221 0.5567 0.2235 0.033 Uiso calc R 1 . .
    C C34 0.1365(4) 0.4779(5) 0.1825(2) 0.0256(8) Uani d . 1 . .
    H H34 0.1135 0.4834 0.1309 0.031 Uiso calc R 1 . .
    C C35 0.2510(4) 0.4252(5) 0.2020(2) 0.0268(8) Uani d . 1 . .
    H H35 0.3059 0.3928 0.1639 0.032 Uiso calc R 1 . .
    C C36 0.2854(4) 0.4199(5) 0.2778(2) 0.0221(7) Uani d . 1 . .
    H H36 0.3643 0.3852 0.2912 0.027 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
 Least-squares planes (x,y,z in crystal coordinates) and deviations from them
 (* indicates atom used to define plane)
  9.8269 (0.0090) x + 3.3777 (0.0130) y - 4.0250 (0.0283) z = 2.5027 (0.0226)
 *    0.0060 (0.0026)  C11
 *   -0.0079 (0.0029)  C12
 *    0.0029 (0.0030)  C13
 *    0.0041 (0.0029)  C14
 *   -0.0059 (0.0029)  C15
 *    0.0008 (0.0027)  C16
 Rms deviation of fitted atoms =   0.0052
 - 8.8768 (0.0092) x + 4.6706 (0.0096) y + 3.6938 (0.0243) z = 1.5261 (0.0136)
 Angle to previous plane (with approximate esd) = 58.46 ( 0.10 )
 *    0.0180 (0.0024)  C21
 *   -0.0025 (0.0024)  C22
 *   -0.0139 (0.0025)  C23
 *    0.0150 (0.0024)  C24
 *    0.0004 (0.0024)  C25
 *   -0.0169 (0.0024)  C26
 Rms deviation of fitted atoms =   0.0131
  3.6717 (0.0183) x + 7.7940 (0.0050) y - 1.0271 (0.0285) z = 4.0336 (0.0081)
 Angle to previous plane (with approximate esd) = 75.18 ( 0.11 )
 *    0.0016 (0.0027)  C31
 *   -0.0020 (0.0029)  C32
 *   -0.0014 (0.0030)  C33
 *    0.0050 (0.0029)  C34
 *   -0.0053 (0.0029)  C35
 *    0.0020 (0.0028)  C36
 Rms deviation of fitted atoms =   0.0033
 ==============================================================================
 Br...Br contacts
      3.7776 (0.0008)  Br1 - Br1_$1
      3.8886 (0.0007)  Br1 - Br2_$4
    75.68 ( 0.10)  C27 - Br1 - Br1_$1
    93.82 ( 0.10)  C27 - Br1 - Br2_$4
   138.26 ( 0.11)  Br1 - Br2_$4 - C28_$4
   143.46 ( 0.02)  Br1_$1 - Br1 - Br2_$4
 Operators for generating equivalent atoms:
 $1   -x+1, -y+2, -z+1
 $4   -x, -y+1, -z+1
;
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
    Br1 C27 . 1.981(3) y
    Br2 C28 . 1.958(4) y
    C11 C12 . 1.394(5) ?
    C11 C16 . 1.398(5) ?
    C11 C21 . 1.488(4) y
    C12 C13 . 1.394(5) ?
    C13 C14 . 1.376(6) ?
    C14 C15 . 1.385(6) ?
    C15 C16 . 1.390(5) ?
    C21 C22 . 1.396(5) ?
    C21 C26 . 1.397(5) ?
    C22 C23 . 1.399(4) ?
    C22 C27 . 1.492(5) ?
    C23 C24 . 1.404(5) ?
    C24 C25 . 1.402(5) ?
    C24 C31 . 1.494(4) y
    C25 C26 . 1.399(4) ?
    C25 C28 . 1.497(5) ?
    C31 C36 . 1.392(5) ?
    C31 C32 . 1.394(5) ?
    C32 C33 . 1.399(5) ?
    C33 C34 . 1.369(6) ?
    C34 C35 . 1.386(6) ?
    C35 C36 . 1.396(5) ?
    C12 H12 . 0.9500 ?
    C13 H13 . 0.9500 ?
    C14 H14 . 0.9500 ?
    C15 H15 . 0.9500 ?
    C16 H16 . 0.9500 ?
    C23 H23 . 0.9500 ?
    C26 H26 . 0.9500 ?
    C27 H27A . 0.9900 ?
    C27 H27B . 0.9900 ?
    C28 H28A . 0.9900 ?
    C28 H28B . 0.9900 ?
    C32 H32 . 0.9500 ?
    C33 H33 . 0.9500 ?
    C34 H34 . 0.9500 ?
    C35 H35 . 0.9500 ?
    C36 H36 . 0.9500 ?
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
    C12 C11 C16 . . 118.6(3) ?
    C12 C11 C21 . . 120.0(3) ?
    C16 C11 C21 . . 121.4(3) ?
    C11 C12 C13 . . 120.4(4) ?
    C14 C13 C12 . . 120.5(4) ?
    C13 C14 C15 . . 119.9(3) ?
    C14 C15 C16 . . 120.1(4) ?
    C15 C16 C11 . . 120.6(4) ?
    C22 C21 C26 . . 118.4(3) ?
    C22 C21 C11 . . 122.5(3) ?
    C26 C21 C11 . . 119.1(3) ?
    C21 C22 C23 . . 119.3(3) ?
    C21 C22 C27 . . 122.6(3) y
    C23 C22 C27 . . 118.0(3) ?
    C22 C23 C24 . . 122.3(3) ?
    C25 C24 C23 . . 118.3(3) ?
    C25 C24 C31 . . 123.0(3) ?
    C23 C24 C31 . . 118.7(3) ?
    C26 C25 C24 . . 119.0(3) ?
    C26 C25 C28 . . 118.7(3) ?
    C24 C25 C28 . . 122.3(3) ?
    C21 C26 C25 . . 122.6(3) y
    C22 C27 Br1 . . 111.8(2) ?
    C25 C28 Br2 . . 111.1(2) ?
    C36 C31 C32 . . 119.1(3) ?
    C36 C31 C24 . . 120.1(3) ?
    C32 C31 C24 . . 120.7(3) ?
    C31 C32 C33 . . 119.9(4) ?
    C34 C33 C32 . . 120.5(4) ?
    C33 C34 C35 . . 120.3(3) ?
    C34 C35 C36 . . 119.7(4) ?
    C31 C36 C35 . . 120.4(4) ?
    C11 C12 H12 . . 119.8 ?
    C13 C12 H12 . . 119.8 ?
    C14 C13 H13 . . 119.8 ?
    C12 C13 H13 . . 119.8 ?
    C13 C14 H14 . . 120.0 ?
    C15 C14 H14 . . 120.0 ?
    C14 C15 H15 . . 120.0 ?
    C16 C15 H15 . . 120.0 ?
    C15 C16 H16 . . 119.7 ?
    C11 C16 H16 . . 119.7 ?
    C22 C23 H23 . . 118.9 ?
    C24 C23 H23 . . 118.9 ?
    C21 C26 H26 . . 118.7 ?
    C25 C26 H26 . . 118.7 ?
    C22 C27 H27A . . 109.3 ?
    Br1 C27 H27A . . 109.3 ?
    C22 C27 H27B . . 109.3 ?
    Br1 C27 H27B . . 109.3 ?
    H27A C27 H27B . . 107.9 ?
    C25 C28 H28A . . 109.4 ?
    Br2 C28 H28A . . 109.4 ?
    C25 C28 H28B . . 109.4 ?
    Br2 C28 H28B . . 109.4 ?
    H28A C28 H28B . . 108.0 ?
    C31 C32 H32 . . 120.0 ?
    C33 C32 H32 . . 120.0 ?
    C34 C33 H33 . . 119.8 ?
    C32 C33 H33 . . 119.8 ?
    C33 C34 H34 . . 119.9 ?
    C35 C34 H34 . . 119.9 ?
    C34 C35 H35 . . 120.1 ?
    C36 C35 H35 . . 120.1 ?
    C31 C36 H36 . . 119.8 ?
    C35 C36 H36 . . 119.8 ?
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
    C16 C11 C12 C13 . . . . 1.4(6) ?
    C21 C11 C12 C13 . . . . 179.7(4) ?
    C11 C12 C13 C14 . . . . -1.1(6) ?
    C12 C13 C14 C15 . . . . 0.0(6) ?
    C13 C14 C15 C16 . . . . 0.8(6) ?
    C14 C15 C16 C11 . . . . -0.5(6) ?
    C12 C11 C16 C15 . . . . -0.6(6) ?
    C21 C11 C16 C15 . . . . -178.8(4) ?
    C12 C11 C21 C22 . . . . 59.3(5) ?
    C16 C11 C21 C22 . . . . -122.5(4) ?
    C12 C11 C21 C26 . . . . -121.1(4) ?
    C16 C11 C21 C26 . . . . 57.2(5) ?
    C26 C21 C22 C23 . . . . 2.0(5) ?
    C11 C21 C22 C23 . . . . -178.3(3) ?
    C26 C21 C22 C27 . . . . -176.2(3) ?
    C11 C21 C22 C27 . . . . 3.4(5) ?
    C21 C22 C23 C24 . . . . 1.0(5) ?
    C27 C22 C23 C24 . . . . 179.3(3) ?
    C22 C23 C24 C25 . . . . -2.6(5) ?
    C22 C23 C24 C31 . . . . 177.3(3) ?
    C23 C24 C25 C26 . . . . 1.2(5) ?
    C31 C24 C25 C26 . . . . -178.7(3) ?
    C23 C24 C25 C28 . . . . -178.2(3) ?
    C31 C24 C25 C28 . . . . 1.8(5) ?
    C22 C21 C26 C25 . . . . -3.5(5) ?
    C11 C21 C26 C25 . . . . 176.8(3) ?
    C24 C25 C26 C21 . . . . 1.9(5) ?
    C28 C25 C26 C21 . . . . -178.7(3) ?
    C21 C22 C27 Br1 . . . . -100.2(3) ?
    C23 C22 C27 Br1 . . . . 81.6(3) y
    C26 C25 C28 Br2 . . . . 77.6(4) y
    C24 C25 C28 Br2 . . . . -103.0(3) ?
    C25 C24 C31 C36 . . . . -106.8(4) ?
    C23 C24 C31 C36 . . . . 73.3(5) ?
    C25 C24 C31 C32 . . . . 75.9(5) ?
    C23 C24 C31 C32 . . . . -104.0(4) ?
    C36 C31 C32 C33 . . . . -0.2(6) ?
    C24 C31 C32 C33 . . . . 177.2(4) ?
    C31 C32 C33 C34 . . . . -0.1(6) ?
    C32 C33 C34 C35 . . . . 0.8(6) ?
    C33 C34 C35 C36 . . . . -1.1(6) ?
    C32 C31 C36 C35 . . . . -0.2(6) ?
    C24 C31 C36 C35 . . . . -177.6(4) ?
    C34 C35 C36 C31 . . . . 0.9(6) ?
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
    C27 H27A Br1 3_676 0.99 3.11 3.807(4) 128
    C28 H28A Br1 1_545 0.99 3.00 3.876(4) 148
    C14 H14 Br2 4_666 0.95 3.13 3.833(4) 132
    C36 H36 Cg1 3_666 0.95 3.01 3.779(5) 139
    C27 H27A Cg2 3_666 0.95 3.02 3.540(4) 114
data_global
_journal_date_recd_electronic     2006-11-10
_journal_date_accepted     2006-12-05
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2007
_journal_volume     63
_journal_issue      1
_journal_page_first     o73
_journal_page_last     o76
_journal_paper_category     FO
_journal_coeditor_code     GG3053
_publ_contact_author
;
        Peter G. Jones
        Institut für Anorganische und Analytische Chemie
        Technische Universität Braunschweig
        Postfach 3329
        38023 Braunschweig
        Germany
;
_publ_contact_author_email     p.jones@tu-bs.de
_publ_contact_author_fax     '049 531 391-5387'
_publ_contact_author_phone     '049 531 391-5382'
_publ_section_title
;
Secondary interactions in two related terphenyl derivatives:
2',5'-dimethyl-p-terphenyl and
2',5'-bis(bromomethyl)-p-terphenyl
;
loop_
    _publ_author_name
    _publ_author_address
    'Jones, Peter G.'
;     Institut für Anorganische und Analytische Chemie
      Technische Universität Braunschweig
      Postfach 3329
      38023 Braunschweig
      Germany
;
    'Zemanek, Aleksander'
;     Department of Chemistry
      Silesian University
      9 Szkolna St.
      40-006 Katowice
      Poland
;
    'Kuś, Piotr'
;     Department of Chemistry
      Silesian University
      9 Szkolna St.
      40-006 Katowice
      Poland
;
