#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:39:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201717.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_7201717
loop_
_publ_author_name
'Alshahateet, Solhe F.'
'Bishop, Roger'
'Craig, Donald C.'
'Kooli, Fethi'
'Scudder, Marcia L.'
_publ_section_title
;
 The Janus-like behaviour of sulfur in substituted diquinoline
 inclusion crystal structures
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              297
_journal_paper_doi               10.1039/b713533p
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C34 H22 Br2 N2 S,C H2 Cl2'
_chemical_formula_sum            'C35 H24 Br2 Cl2 N2 S'
_chemical_formula_weight         735.4
_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                106.24(2)
_cell_angle_beta                 100.09(2)
_cell_angle_gamma                92.01(2)
_cell_formula_units_Z            2
_cell_length_a                   10.085(4)
_cell_length_b                   10.509(4)
_cell_length_c                   15.811(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     1577.7(11)
_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_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  0.039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5755
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.811
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736.0
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3277
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          0.005
_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         0.077
_reflns_number_gt                3277
_reflns_number_total             5536
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b713533p.txt
_cod_data_source_block           DRB320
_cod_original_cell_volume        1578(1)
_cod_database_code               7201717
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 0.40709(9) 0.69170(9) 0.56528(5) 0.0611(3) Uani Br 1.0
Br2 0.93582(9) 0.85119(10) 0.91045(6) 0.0742(4) Uani Br 1.0
S1 0.7028(2) 0.8249(2) 0.7183(1) 0.0478(7) Uani S 1.0
N1 0.7450(6) 0.4499(6) 0.6984(4) 0.040(1) Uani N 1.0
N2 0.4431(6) 0.8382(6) 0.8781(4) 0.043(1) Uani N 1.0
C1 0.7660(7) 0.6840(7) 0.7528(5) 0.0408(8) Uani C 1.0
C2 0.6754(7) 0.5560(7) 0.7077(4) 0.0367(8) Uani C 1.0
C3 0.5313(7) 0.5505(7) 0.6837(4) 0.0363(8) Uani C 1.0
C4 0.4614(7) 0.6760(7) 0.6890(4) 0.0395(9) Uani C 1.0
C5 0.5423(7) 0.8030(7) 0.7489(5) 0.0430(8) Uani C 1.0
C6 0.5505(7) 0.8017(7) 0.8463(5) 0.0412(8) Uani C 1.0
C7 0.6618(7) 0.7521(7) 0.8935(5) 0.0404(7) Uani C 1.0
C8 0.7842(7) 0.7116(7) 0.8535(5) 0.0409(8) Uani C 1.0
C9 0.6763(8) 0.3285(7) 0.6663(4) 0.042(1) Uani C 1.0
C10 0.7501(9) 0.2156(8) 0.6525(5) 0.056(1) Uani C 1.0
C11 0.6853(11) 0.0904(8) 0.6226(6) 0.066(2) Uani C 1.0
C12 0.5457(11) 0.0732(8) 0.6082(5) 0.066(2) Uani C 1.0
C13 0.4674(9) 0.1790(8) 0.6178(5) 0.057(2) Uani C 1.0
C14 0.5321(8) 0.3115(7) 0.6465(5) 0.043(1) Uani C 1.0
C15 0.4601(7) 0.4285(7) 0.6546(4) 0.041(1) Uani C 1.0
C16 0.4341(7) 0.8318(7) 0.9619(5) 0.045(1) Uani C 1.0
C17 0.3188(8) 0.8731(8) 0.9963(6) 0.057(1) Uani C 1.0
C18 0.3060(9) 0.8670(9) 1.0798(6) 0.064(2) Uani C 1.0
C19 0.4044(10) 0.8170(9) 1.1302(6) 0.066(2) Uani C 1.0
C20 0.5176(9) 0.7743(9) 1.0999(5) 0.060(2) Uani C 1.0
C21 0.5376(8) 0.7820(7) 1.0132(5) 0.046(1) Uani C 1.0
C22 0.6530(7) 0.7395(7) 0.9773(5) 0.043(1) Uani C 1.0
C23 0.3093(6) 0.4116(6) 0.6261(4) 0.052(2) Uani C 1.0
C24 0.2264(7) 0.4477(6) 0.6880(4) 0.064(2) Uani C 1.0
C25 0.0864(6) 0.4339(7) 0.6591(6) 0.083(3) Uani C 1.0
C26 0.0308(8) 0.3848(7) 0.5697(5) 0.094(3) Uani C 1.0
C27 0.1125(7) 0.3488(7) 0.5081(5) 0.090(3) Uani C 1.0
C28 0.2527(6) 0.3620(6) 0.5359(4) 0.068(2) Uani C 1.0
C29 0.7609(6) 0.6831(6) 1.0294(4) 0.053(2) Uani C 1.0
C30 0.7606(7) 0.5474(7) 1.0156(4) 0.077(2) Uani C 1.0
C31 0.8635(9) 0.4966(8) 1.0646(5) 0.107(4) Uani C 1.0
C32 0.9646(8) 0.5807(9) 1.1261(5) 0.113(4) Uani C 1.0
C33 0.9652(7) 0.7152(10) 1.1400(4) 0.109(3) Uani C 1.0
C34 0.8631(7) 0.7676(7) 1.0916(4) 0.078(2) Uani C 1.0
C1Dcm 0.2033(13) 0.9824(11) 0.6895(8) 0.182(5) Uani C 0.74
Cl1Dcm 0.0953(8) 1.0584(9) 0.6277(8) 0.244(4) Uani Cl 0.74
Cl2Dcm 0.1237(9) 0.8597(11) 0.7179(5) 0.237(6) Uani Cl 0.74
C1Dcm' 0.1478(26) 0.8908(29) 0.6537(17) 0.144(5) Uani C 0.26
Cl1Dcm' 0.1325(22) 0.9799(27) 0.5783(14) 0.209(4) Uani Cl 0.26
Cl2Dcm' 0.0356(22) 0.9271(24) 0.7238(13) 0.220(6) Uani Cl 0.26
HC1 0.8566 0.6700 0.7361 0.043 Uani H 1.0
HC4 0.3770 0.6664 0.7124 0.039 Uani H 1.0
HC5 0.4897 0.8790 0.7405 0.047 Uani H 1.0
HC8 0.8116 0.6285 0.8682 0.040 Uani H 1.0
HC10 0.8512 0.2272 0.6647 0.065 Uani H 1.0
HC11 0.7389 0.0111 0.6111 0.080 Uani H 1.0
HC12 0.5003 -0.0191 0.5902 0.080 Uani H 1.0
HC13 0.3665 0.1637 0.6050 0.067 Uani H 1.0
HC17 0.2453 0.9073 0.9596 0.066 Uani H 1.0
HC18 0.2244 0.8991 1.1042 0.075 Uani H 1.0
HC19 0.3924 0.8120 1.1906 0.079 Uani H 1.0
HC20 0.5873 0.7374 1.1376 0.071 Uani H 1.0
HC24 0.2668 0.4837 0.7533 0.072 Uani H 1.0
HC25 0.0263 0.4600 0.7038 0.104 Uani H 1.0
HC26 -0.0697 0.3751 0.5494 0.119 Uani H 1.0
HC27 0.0714 0.3129 0.4429 0.117 Uani H 1.0
HC28 0.3121 0.3357 0.4908 0.077 Uani H 1.0
HC30 0.6869 0.4857 0.9707 0.101 Uani H 1.0
HC31 0.8635 0.3984 1.0546 0.150 Uani H 1.0
HC32 1.0381 0.5437 1.1610 0.149 Uani H 1.0
HC33 1.0393 0.7763 1.1850 0.156 Uani H 1.0
HC34 0.8638 0.8660 1.1019 0.102 Uani H 1.0
H1C1Dc' 0.2498 1.0509 0.7457 0.287 Uani H 0.74
H2C1Dc' 0.2719 0.9428 0.6537 0.201 Uani H 0.74
H1C1Dc 0.2415 0.9106 0.6905 0.217 Uani H 0.26
H2C1Dc 0.1324 0.7939 0.6201 0.175 Uani H 0.26
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
C1 S1 C5 92.9(3) 1_555 1_555 1_555 no
C2 N1 C9 118.3(6) 1_555 1_555 1_555 no
C6 N2 C16 119.4(6) 1_555 1_555 1_555 no
S1 C1 C2 113.2(5) 1_555 1_555 1_555 no
S1 C1 C8 110.9(5) 1_555 1_555 1_555 no
C2 C1 C8 108.7(6) 1_555 1_555 1_555 no
N1 C2 C1 111.9(6) 1_555 1_555 1_555 no
N1 C2 C3 124.2(7) 1_555 1_555 1_555 no
C1 C2 C3 123.8(6) 1_555 1_555 1_555 no
C2 C3 C4 120.6(6) 1_555 1_555 1_555 no
C2 C3 C15 118.0(6) 1_555 1_555 1_555 no
C4 C3 C15 121.4(6) 1_555 1_555 1_555 no
Br1 C4 C3 108.5(5) 1_555 1_555 1_555 no
Br1 C4 C5 109.4(5) 1_555 1_555 1_555 no
C3 C4 C5 115.7(6) 1_555 1_555 1_555 no
S1 C5 C4 111.8(5) 1_555 1_555 1_555 no
S1 C5 C6 114.8(5) 1_555 1_555 1_555 no
C4 C5 C6 107.5(6) 1_555 1_555 1_555 no
N2 C6 C5 113.9(6) 1_555 1_555 1_555 no
N2 C6 C7 123.8(7) 1_555 1_555 1_555 no
C5 C6 C7 122.0(6) 1_555 1_555 1_555 no
C6 C7 C8 121.6(6) 1_555 1_555 1_555 no
C6 C7 C22 118.0(7) 1_555 1_555 1_555 no
C8 C7 C22 120.4(6) 1_555 1_555 1_555 no
Br2 C8 C1 108.0(5) 1_555 1_555 1_555 no
Br2 C8 C7 109.5(5) 1_555 1_555 1_555 no
C1 C8 C7 116.1(6) 1_555 1_555 1_555 no
N1 C9 C10 118.5(7) 1_555 1_555 1_555 no
N1 C9 C14 122.1(7) 1_555 1_555 1_555 no
C10 C9 C14 119.4(7) 1_555 1_555 1_555 no
C9 C10 C11 120.8(8) 1_555 1_555 1_555 no
C10 C11 C12 120.1(8) 1_555 1_555 1_555 no
C11 C12 C13 122.0(8) 1_555 1_555 1_555 no
C12 C13 C14 119.2(8) 1_555 1_555 1_555 no
C9 C14 C13 118.4(7) 1_555 1_555 1_555 no
C9 C14 C15 117.9(7) 1_555 1_555 1_555 no
C13 C14 C15 123.7(7) 1_555 1_555 1_555 no
C3 C15 C14 119.2(7) 1_555 1_555 1_555 no
C3 C15 C23 122.3(7) 1_555 1_555 1_555 no
C14 C15 C23 118.5(6) 1_555 1_555 1_555 no
N2 C16 C17 119.1(7) 1_555 1_555 1_555 no
N2 C16 C21 121.0(7) 1_555 1_555 1_555 no
C17 C16 C21 119.9(7) 1_555 1_555 1_555 no
C16 C17 C18 120.6(8) 1_555 1_555 1_555 no
C17 C18 C19 120.5(8) 1_555 1_555 1_555 no
C18 C19 C20 121.4(8) 1_555 1_555 1_555 no
C19 C20 C21 120.2(8) 1_555 1_555 1_555 no
C16 C21 C20 117.4(7) 1_555 1_555 1_555 no
C16 C21 C22 119.3(7) 1_555 1_555 1_555 no
C20 C21 C22 123.3(7) 1_555 1_555 1_555 no
C7 C22 C21 118.4(7) 1_555 1_555 1_555 no
C7 C22 C29 121.8(7) 1_555 1_555 1_555 no
C21 C22 C29 119.8(6) 1_555 1_555 1_555 no
C15 C23 C24 121.1(5) 1_555 1_555 1_555 no
C15 C23 C28 119.1(5) 1_555 1_555 1_555 no
C24 C23 C28 119.7(6) 1_555 1_555 1_555 no
C23 C24 C25 119.8(5) 1_555 1_555 1_555 no
C24 C25 C26 120.3(6) 1_555 1_555 1_555 no
C25 C26 C27 120.1(7) 1_555 1_555 1_555 no
C26 C27 C28 120.3(6) 1_555 1_555 1_555 no
C23 C28 C27 119.8(5) 1_555 1_555 1_555 no
C22 C29 C30 120.8(6) 1_555 1_555 1_555 no
C22 C29 C34 119.5(5) 1_555 1_555 1_555 no
C30 C29 C34 119.7(6) 1_555 1_555 1_555 no
C29 C30 C31 119.8(5) 1_555 1_555 1_555 no
C30 C31 C32 120.3(5) 1_555 1_555 1_555 no
C31 C32 C33 120.1(7) 1_555 1_555 1_555 no
C32 C33 C34 120.3(6) 1_555 1_555 1_555 no
C29 C34 C33 119.8(5) 1_555 1_555 1_555 no
Cl1Dcm C1Dcm Cl2Dcm 113.0(8) 1_555 1_555 1_555 no
Cl1Dcm' C1Dcm' Cl2Dcm' 113.0(8) 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 1.993(7) 1_555 1_555 no
Br2 C8 1.980(7) 1_555 1_555 no
S1 C1 1.814(7) 1_555 1_555 no
S1 C5 1.795(8) 1_555 1_555 no
N1 C2 1.324(8) 1_555 1_555 no
N1 C9 1.349(9) 1_555 1_555 no
N2 C6 1.300(8) 1_555 1_555 no
N2 C16 1.366(9) 1_555 1_555 no
C1 C2 1.517(9) 1_555 1_555 no
C1 C8 1.515(9) 1_555 1_555 no
C2 C3 1.430(9) 1_555 1_555 no
C3 C4 1.505(9) 1_555 1_555 no
C3 C15 1.364(9) 1_555 1_555 no
C4 C5 1.513(10) 1_555 1_555 no
C5 C6 1.534(10) 1_555 1_555 no
C6 C7 1.432(9) 1_555 1_555 no
C7 C8 1.507(10) 1_555 1_555 no
C7 C22 1.388(10) 1_555 1_555 no
C9 C10 1.408(10) 1_555 1_555 no
C9 C14 1.426(10) 1_555 1_555 no
C10 C11 1.365(11) 1_555 1_555 no
C11 C12 1.383(13) 1_555 1_555 no
C12 C13 1.375(11) 1_555 1_555 no
C13 C14 1.432(10) 1_555 1_555 no
C14 C15 1.436(10) 1_555 1_555 no
C15 C23 1.497(9) 1_555 1_555 no
C16 C17 1.401(10) 1_555 1_555 no
C16 C21 1.414(10) 1_555 1_555 no
C17 C18 1.370(11) 1_555 1_555 no
C18 C19 1.373(12) 1_555 1_555 no
C19 C20 1.359(11) 1_555 1_555 no
C20 C21 1.445(11) 1_555 1_555 no
C21 C22 1.416(10) 1_555 1_555 no
C22 C29 1.488(9) 1_555 1_555 no
C23 C24 1.381(5) 1_555 1_555 no
C23 C28 1.381(5) 1_555 1_555 no
C24 C25 1.394(6) 1_555 1_555 no
C25 C26 1.368(6) 1_555 1_555 no
C26 C27 1.368(6) 1_555 1_555 no
C27 C28 1.394(6) 1_555 1_555 no
C29 C30 1.381(5) 1_555 1_555 no
C29 C34 1.381(5) 1_555 1_555 no
C30 C31 1.394(6) 1_555 1_555 no
C31 C32 1.368(6) 1_555 1_555 no
C32 C33 1.368(6) 1_555 1_555 no
C33 C34 1.394(6) 1_555 1_555 no
C1Dcm Cl1Dcm 1.702(8) 1_555 1_555 no
C1Dcm Cl2Dcm 1.702(8) 1_555 1_555 no
C1Dcm' Cl1Dcm' 1.702(8) 1_555 1_555 no
C1Dcm' Cl2Dcm' 1.702(8) 1_555 1_555 no
