#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:14:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179657 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511098.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_4511098
loop_
_publ_author_name
'Ashmore, Jason'
'Bishop, Roger'
'Craig, Donald C.'
'Scudder, Marcia L.'
_publ_section_title
;
 Formation of Diquinoline Molecular Bricks and Their Assembly into Lattice
 Inclusion Compounds
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2742
_journal_paper_doi               10.1021/cg801377e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C35 H24 Br2 N2,C S2'
_chemical_formula_sum            'C36 H24 Br2 N2 S2'
_chemical_formula_weight         708.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                104.28(2)
_cell_angle_beta                 100.14(3)
_cell_angle_gamma                97.21(3)
_cell_formula_units_Z            2
_cell_length_a                   9.995(5)
_cell_length_b                   10.525(5)
_cell_length_c                   15.788(6)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1559.4(13)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5794
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             712.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3893
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                3893
_reflns_number_total             5465
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg801377e_si_003.cif
_cod_data_source_block           DRB291
_cod_original_cell_volume        1559(1)
_cod_database_code               4511098
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_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_type_symbol
_atom_site_occupancy
Br1 0.41562(5) 0.68629(5) 0.05779(3) 0.0516(2) Uani Br 1.0
Br2 0.94648(5) 0.85633(6) 0.40134(4) 0.0667(2) Uani Br 1.0
N1 0.7185(3) 0.4458(3) 0.2008(2) 0.0373(5) Uani N 1.0
N2 0.4502(4) 0.8263(4) 0.3697(2) 0.0432(6) Uani N 1.0
C1 0.7570(4) 0.6832(4) 0.2465(3) 0.0374(4) Uani C 1.0
C2 0.6584(4) 0.5513(4) 0.2065(3) 0.0331(4) Uani C 1.0
C3 0.5137(4) 0.5438(4) 0.1808(3) 0.0321(4) Uani C 1.0
C4 0.4569(4) 0.6700(4) 0.1828(3) 0.0361(4) Uani C 1.0
C5 0.5555(4) 0.7956(4) 0.2433(3) 0.0386(4) Uani C 1.0
C6 0.5572(4) 0.7904(4) 0.3389(3) 0.0377(4) Uani C 1.0
C7 0.6656(4) 0.7455(4) 0.3885(3) 0.0381(5) Uani C 1.0
C8 0.7859(4) 0.7084(4) 0.3482(3) 0.0400(5) Uani C 1.0
C9 0.6978(4) 0.7981(4) 0.2204(3) 0.0406(4) Uani C 1.0
C10 0.6362(4) 0.3232(4) 0.1693(3) 0.0393(5) Uani C 1.0
C11 0.7015(5) 0.2100(5) 0.1578(3) 0.0500(8) Uani C 1.0
C12 0.6226(6) 0.0848(5) 0.1275(3) 0.0581(9) Uani C 1.0
C13 0.4790(6) 0.0678(5) 0.1092(3) 0.0566(7) Uani C 1.0
C14 0.4122(5) 0.1745(4) 0.1185(3) 0.0474(6) Uani C 1.0
C15 0.4906(4) 0.3064(4) 0.1469(3) 0.0381(5) Uani C 1.0
C16 0.4294(4) 0.4211(4) 0.1525(3) 0.0349(5) Uani C 1.0
C17 0.4434(5) 0.8211(5) 0.4541(3) 0.0473(7) Uani C 1.0
C18 0.3292(5) 0.8650(5) 0.4880(3) 0.059(1) Uani C 1.0
C19 0.3167(5) 0.8614(6) 0.5716(4) 0.068(2) Uani C 1.0
C20 0.4152(6) 0.8150(6) 0.6258(3) 0.068(2) Uani C 1.0
C21 0.5270(5) 0.7737(5) 0.5958(3) 0.058(1) Uani C 1.0
C22 0.5438(5) 0.7765(5) 0.5084(3) 0.0475(8) Uani C 1.0
C23 0.6576(5) 0.7361(4) 0.4729(3) 0.0435(8) Uani C 1.0
C24 0.2771(4) 0.4070(3) 0.1237(2) 0.042(1) Uani C 1.0
C25 0.1960(4) 0.4428(4) 0.1851(2) 0.059(1) Uani C 1.0
C26 0.0536(4) 0.4292(4) 0.1562(3) 0.078(2) Uani C 1.0
C27 -0.0065(4) 0.3805(4) 0.0672(3) 0.081(2) Uani C 1.0
C28 0.0727(4) 0.3448(4) 0.0060(3) 0.076(1) Uani C 1.0
C29 0.2152(4) 0.3578(3) 0.0338(2) 0.057(1) Uani C 1.0
C30 0.7655(4) 0.6852(3) 0.5275(2) 0.047(1) Uani C 1.0
C31 0.7626(4) 0.5498(4) 0.5136(3) 0.068(2) Uani C 1.0
C32 0.8660(5) 0.5037(4) 0.5631(3) 0.092(2) Uani C 1.0
C33 0.9705(5) 0.5919(5) 0.6255(3) 0.093(2) Uani C 1.0
C34 0.9744(4) 0.7259(5) 0.6399(3) 0.086(2) Uani C 1.0
C35 0.8717(4) 0.7735(4) 0.5909(3) 0.064(1) Uani C 1.0
S1Cds 0.1990(2) 0.9057(3) 0.2341(2) 0.1266(8) Uani S 1.0
S2Cds 0.0110(3) 1.0373(3) 0.1227(2) 0.149(1) Uani S 1.0
C1Cds 0.1038(7) 0.9691(7) 0.1787(5) 0.088(2) Uani C 1.0
HC1 0.8454 0.6760 0.2257 0.043 Uani H 1.0
HC4 0.3687 0.6629 0.2045 0.039 Uani H 1.0
HC5 0.5187 0.8762 0.2337 0.045 Uani H 1.0
HC8 0.8104 0.6262 0.3634 0.043 Uani H 1.0
H1C9 0.6893 0.7869 0.1548 0.043 Uani H 1.0
H2C9 0.7594 0.8847 0.2547 0.047 Uani H 1.0
HC11 0.8046 0.2213 0.1718 0.056 Uani H 1.0
HC12 0.6686 0.0050 0.1184 0.070 Uani H 1.0
HC13 0.4236 -0.0244 0.0888 0.067 Uani H 1.0
HC14 0.3090 0.1602 0.1055 0.052 Uani H 1.0
HC18 0.2583 0.8984 0.4502 0.064 Uani H 1.0
HC19 0.2361 0.8921 0.5949 0.080 Uani H 1.0
HC20 0.4036 0.8122 0.6870 0.078 Uani H 1.0
HC21 0.5969 0.7416 0.6351 0.064 Uani H 1.0
HC25 0.2395 0.4785 0.2503 0.074 Uani H 1.0
HC26 -0.0049 0.4552 0.2008 0.108 Uani H 1.0
HC27 -0.1087 0.3710 0.0469 0.104 Uani H 1.0
HC28 0.0282 0.3092 -0.0591 0.104 Uani H 1.0
HC29 0.2728 0.3316 -0.0112 0.072 Uani H 1.0
HC31 0.6863 0.4850 0.4679 0.088 Uani H 1.0
HC32 0.8637 0.4057 0.5528 0.130 Uani H 1.0
HC33 1.0444 0.5583 0.6609 0.120 Uani H 1.0
HC34 1.0511 0.7900 0.6857 0.119 Uani H 1.0
HC35 0.8749 0.8717 0.6016 0.081 Uani H 1.0
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C10 117.9(3) 1_555 1_555 1_555 no
C6 N2 C17 117.9(4) 1_555 1_555 1_555 no
C2 C1 C8 107.1(3) 1_555 1_555 1_555 no
C2 C1 C9 112.3(3) 1_555 1_555 1_555 no
C8 C1 C9 110.0(3) 1_555 1_555 1_555 no
N1 C2 C1 114.2(3) 1_555 1_555 1_555 no
N1 C2 C3 123.5(4) 1_555 1_555 1_555 no
C1 C2 C3 122.3(4) 1_555 1_555 1_555 no
C2 C3 C4 119.2(4) 1_555 1_555 1_555 no
C2 C3 C16 119.1(4) 1_555 1_555 1_555 no
C4 C3 C16 121.7(4) 1_555 1_555 1_555 no
Br1 C4 C3 108.0(3) 1_555 1_555 1_555 no
Br1 C4 C5 109.1(3) 1_555 1_555 1_555 no
C3 C4 C5 113.6(3) 1_555 1_555 1_555 no
C4 C5 C6 106.1(3) 1_555 1_555 1_555 no
C4 C5 C9 109.7(3) 1_555 1_555 1_555 no
C6 C5 C9 112.9(3) 1_555 1_555 1_555 no
N2 C6 C5 114.8(4) 1_555 1_555 1_555 no
N2 C6 C7 123.6(4) 1_555 1_555 1_555 no
C5 C6 C7 121.6(4) 1_555 1_555 1_555 no
C6 C7 C8 119.9(4) 1_555 1_555 1_555 no
C6 C7 C23 118.9(4) 1_555 1_555 1_555 no
C8 C7 C23 121.2(4) 1_555 1_555 1_555 no
Br2 C8 C1 108.1(3) 1_555 1_555 1_555 no
Br2 C8 C7 108.7(3) 1_555 1_555 1_555 no
C1 C8 C7 113.4(3) 1_555 1_555 1_555 no
C1 C9 C5 107.5(3) 1_555 1_555 1_555 no
N1 C10 C11 117.7(4) 1_555 1_555 1_555 no
N1 C10 C15 122.4(4) 1_555 1_555 1_555 no
C11 C10 C15 119.8(4) 1_555 1_555 1_555 no
C10 C11 C12 119.6(4) 1_555 1_555 1_555 no
C11 C12 C13 120.7(4) 1_555 1_555 1_555 no
C12 C13 C14 121.4(4) 1_555 1_555 1_555 no
C13 C14 C15 119.6(4) 1_555 1_555 1_555 no
C10 C15 C14 118.7(4) 1_555 1_555 1_555 no
C10 C15 C16 118.4(4) 1_555 1_555 1_555 no
C14 C15 C16 122.9(4) 1_555 1_555 1_555 no
C3 C16 C15 118.6(4) 1_555 1_555 1_555 no
C3 C16 C24 121.5(4) 1_555 1_555 1_555 no
C15 C16 C24 119.8(3) 1_555 1_555 1_555 no
N2 C17 C18 117.4(4) 1_555 1_555 1_555 no
N2 C17 C22 123.0(4) 1_555 1_555 1_555 no
C18 C17 C22 119.6(4) 1_555 1_555 1_555 no
C17 C18 C19 120.0(5) 1_555 1_555 1_555 no
C18 C19 C20 120.9(5) 1_555 1_555 1_555 no
C19 C20 C21 120.6(5) 1_555 1_555 1_555 no
C20 C21 C22 120.1(5) 1_555 1_555 1_555 no
C17 C22 C21 118.9(4) 1_555 1_555 1_555 no
C17 C22 C23 117.9(4) 1_555 1_555 1_555 no
C21 C22 C23 123.2(4) 1_555 1_555 1_555 no
C7 C23 C22 118.6(4) 1_555 1_555 1_555 no
C7 C23 C30 121.6(4) 1_555 1_555 1_555 no
C22 C23 C30 119.8(4) 1_555 1_555 1_555 no
C16 C24 C25 121.3(3) 1_555 1_555 1_555 no
C16 C24 C29 119.5(3) 1_555 1_555 1_555 no
C25 C24 C29 119.2(3) 1_555 1_555 1_555 no
C24 C25 C26 120.1(3) 1_555 1_555 1_555 no
C25 C26 C27 120.2(3) 1_555 1_555 1_555 no
C26 C27 C28 120.3(4) 1_555 1_555 1_555 no
C27 C28 C29 120.2(3) 1_555 1_555 1_555 no
C24 C29 C28 120.1(3) 1_555 1_555 1_555 no
C23 C30 C31 120.6(3) 1_555 1_555 1_555 no
C23 C30 C35 120.1(3) 1_555 1_555 1_555 no
C31 C30 C35 119.2(3) 1_555 1_555 1_555 no
C30 C31 C32 120.1(3) 1_555 1_555 1_555 no
C31 C32 C33 120.2(3) 1_555 1_555 1_555 no
C32 C33 C34 120.3(4) 1_555 1_555 1_555 no
C33 C34 C35 120.2(3) 1_555 1_555 1_555 no
C30 C35 C34 120.1(3) 1_555 1_555 1_555 no
S1Cds C1Cds S2Cds 178.1(5) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.999(4) 1_555 1_555 no
Br2 C8 1.990(4) 1_555 1_555 no
N1 C2 1.319(5) 1_555 1_555 no
N1 C10 1.365(5) 1_555 1_555 no
N2 C6 1.311(5) 1_555 1_555 no
N2 C17 1.361(5) 1_555 1_555 no
C1 C2 1.517(5) 1_555 1_555 no
C1 C8 1.530(6) 1_555 1_555 no
C1 C9 1.525(6) 1_555 1_555 no
C2 C3 1.418(5) 1_555 1_555 no
C3 C4 1.504(5) 1_555 1_555 no
C3 C16 1.374(5) 1_555 1_555 no
C4 C5 1.533(6) 1_555 1_555 no
C5 C6 1.521(6) 1_555 1_555 no
C5 C9 1.526(6) 1_555 1_555 no
C6 C7 1.423(6) 1_555 1_555 no
C7 C8 1.505(6) 1_555 1_555 no
C7 C23 1.376(6) 1_555 1_555 no
C10 C11 1.417(6) 1_555 1_555 no
C10 C15 1.413(6) 1_555 1_555 no
C11 C12 1.372(6) 1_555 1_555 no
C12 C13 1.392(7) 1_555 1_555 no
C13 C14 1.368(6) 1_555 1_555 no
C14 C15 1.428(6) 1_555 1_555 no
C15 C16 1.411(5) 1_555 1_555 no
C16 C24 1.487(5) 1_555 1_555 no
C17 C18 1.423(6) 1_555 1_555 no
C17 C22 1.406(6) 1_555 1_555 no
C18 C19 1.358(7) 1_555 1_555 no
C19 C20 1.404(8) 1_555 1_555 no
C20 C21 1.366(7) 1_555 1_555 no
C21 C22 1.426(6) 1_555 1_555 no
C22 C23 1.420(6) 1_555 1_555 no
C23 C30 1.496(5) 1_555 1_555 no
C24 C25 1.383(3) 1_555 1_555 no
C24 C29 1.383(3) 1_555 1_555 no
C25 C26 1.394(3) 1_555 1_555 no
C26 C27 1.367(4) 1_555 1_555 no
C27 C28 1.367(4) 1_555 1_555 no
C28 C29 1.394(3) 1_555 1_555 no
C30 C31 1.383(3) 1_555 1_555 no
C30 C35 1.383(3) 1_555 1_555 no
C31 C32 1.394(3) 1_555 1_555 no
C32 C33 1.367(4) 1_555 1_555 no
C33 C34 1.367(4) 1_555 1_555 no
C34 C35 1.394(3) 1_555 1_555 no
S1Cds C1Cds 1.507(7) 1_555 1_555 no
S2Cds C1Cds 1.533(7) 1_555 1_555 no
