#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:39:38 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180231 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/17/7111717.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111717
loop_
_publ_author_name
'Osowska, Karolina'
'Miljanić, Ognjen Š.'
_publ_section_title
;
 Supramolecular organization of extended benzobisoxazole cruciforms
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              4276
_journal_page_last               4278
_journal_paper_doi               10.1039/c0cc00554a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C44 H26 N4 O6, 2 C H2 Cl2'
_chemical_formula_sum            'C46 H30 Cl4 N4 O6'
_chemical_formula_weight         876.54
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.228(2)
_cell_angle_beta                 94.344(2)
_cell_angle_gamma                93.861(2)
_cell_formula_units_Z            1
_cell_length_a                   3.8598(5)
_cell_length_b                   14.4562(17)
_cell_length_c                   18.4857(22)
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.47
_cell_volume                     988.3(2)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5050
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.8237
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat column'
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.8710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2081
_reflns_number_total             3470
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            c0cc00554asup1.cif
_cod_data_source_block           k1201
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3480(4) 0.46301(12) 0.34964(10) 0.0405(4) Uani 1 1 d . . .
O2 O 1.2796(5) -0.07946(13) 0.10022(11) 0.0521(5) Uani 1 1 d . . .
O3 O 1.3022(6) -0.15784(14) 0.18967(13) 0.0661(6) Uani 1 1 d . . .
N1 N 0.1804(5) 0.60454(14) 0.41490(11) 0.0332(5) Uani 1 1 d . . .
N2 N -0.3605(7) 0.62247(18) 0.01294(15) 0.0586(7) Uani 1 1 d . . .
C1 C 0.6073(6) 0.40716(16) 0.45573(14) 0.0325(6) Uani 1 1 d . . .
C2 C 0.4424(6) 0.47267(17) 0.42497(13) 0.0330(6) Uani 1 1 d . . .
C3 C 0.1934(6) 0.54470(19) 0.34885(15) 0.0397(6) Uani 1 1 d . . .
C4 C 0.3385(6) 0.56066(16) 0.46537(14) 0.0323(5) Uani 1 1 d . . .
C5 C 0.0643(6) 0.55845(18) 0.27671(14) 0.0366(6) Uani 1 1 d . . .
C6 C 0.0782(7) 0.48716(19) 0.20968(15) 0.0426(6) Uani 1 1 d . . .
H6 H 0.1657 0.4284 0.2109 0.051 Uiso 1 1 calc R . .
C7 C -0.0360(7) 0.50259(19) 0.14167(15) 0.0438(7) Uani 1 1 d . . .
H7 H -0.0255 0.4547 0.0965 0.053 Uiso 1 1 calc R . .
C8 C -0.1670(6) 0.58951(19) 0.14040(15) 0.0397(6) Uani 1 1 d . . .
C9 C -0.1872(7) 0.66062(19) 0.20688(15) 0.0423(6) Uani 1 1 d . . .
H9 H -0.2776 0.7190 0.2056 0.051 Uiso 1 1 calc R . .
C10 C -0.0731(7) 0.64442(19) 0.27471(15) 0.0417(6) Uani 1 1 d . . .
H10 H -0.0883 0.6918 0.3199 0.050 Uiso 1 1 calc R . .
C11 C -0.2773(7) 0.60718(19) 0.06914(17) 0.0459(7) Uani 1 1 d . . .
C12 C 0.7133(6) 0.31915(18) 0.41091(15) 0.0376(6) Uani 1 1 d . . .
C13 C 0.8027(6) 0.24821(18) 0.36981(16) 0.0413(6) Uani 1 1 d . . .
C14 C 0.9119(6) 0.16394(18) 0.31916(15) 0.0403(6) Uani 1 1 d . . .
C15 C 0.9414(8) 0.0794(2) 0.34057(18) 0.0553(8) Uani 1 1 d . . .
H15 H 0.8888 0.0768 0.3888 0.066 Uiso 1 1 calc R . .
C16 C 1.0479(8) -0.0007(2) 0.29124(18) 0.0542(8) Uani 1 1 d . . .
H16 H 1.0678 -0.0575 0.3064 0.065 Uiso 1 1 calc R . .
C17 C 1.1255(6) 0.00142(18) 0.21988(15) 0.0397(6) Uani 1 1 d . . .
C18 C 1.0934(7) 0.08482(19) 0.19798(17) 0.0474(7) Uani 1 1 d . . .
H18 H 1.1432 0.0869 0.1494 0.057 Uiso 1 1 calc R . .
C19 C 0.9880(7) 0.16566(19) 0.24734(17) 0.0487(7) Uani 1 1 d . . .
H19 H 0.9679 0.2222 0.2320 0.058 Uiso 1 1 calc R . .
C20 C 1.2440(7) -0.08683(19) 0.16990(17) 0.0449(7) Uani 1 1 d . . .
C21 C 1.3940(8) -0.1647(2) 0.04913(18) 0.0583(9) Uani 1 1 d . . .
H21A H 1.2157 -0.2191 0.0403 0.070 Uiso 1 1 calc R . .
H21B H 1.6108 -0.1824 0.0710 0.070 Uiso 1 1 calc R . .
C22 C 1.4512(13) -0.1411(3) -0.0229(2) 0.1037(15) Uani 1 1 d . . .
H22A H 1.5301 -0.1963 -0.0579 0.156 Uiso 1 1 calc R . .
H22B H 1.6265 -0.0869 -0.0135 0.156 Uiso 1 1 calc R . .
H22C H 1.2343 -0.1246 -0.0444 0.156 Uiso 1 1 calc R . .
C23 C 0.714(2) 0.0939(13) 0.5361(6) 0.042(5) Uiso 0.15 1 d PG A -1
H23A H 0.6525 0.1142 0.4905 0.050 Uiso 0.15 1 d PG A -1
H23B H 0.6600 0.0240 0.5239 0.050 Uiso 0.15 1 d PG A -1
Cl1 Cl 0.4606(19) 0.1497(8) 0.6068(5) 0.089(3) Uiso 0.15 1 d PG A -1
Cl2 Cl 1.1620(18) 0.1215(6) 0.5623(5) 0.092 Uiso 0.15 1 d PG A -1
C23' C 0.261(2) 0.176(2) 0.530(2) 0.09(2) Uiso 0.15 1 d PG B -2
H23C H 0.2694 0.2447 0.5544 0.112 Uiso 0.15 1 d PG B -2
H23D H 0.2537 0.1673 0.4754 0.112 Uiso 0.15 1 d PG B -2
Cl1' Cl -0.118(2) 0.1177(6) 0.5497(5) 0.0703(18) Uiso 0.15 1 d PG B -2
Cl2' Cl 0.641(2) 0.1312(7) 0.5602(6) 0.090 Uiso 0.15 1 d PG B -2
C23" C 0.423(2) 0.124(3) 0.5957(10) 0.076(12) Uiso 0.15 1 d PG C -3
H23E H 0.4216 0.0603 0.6044 0.091 Uiso 0.15 1 d PG C -3
H23F H 0.4628 0.1721 0.6448 0.091 Uiso 0.15 1 d PG C -3
Cl1" Cl 0.7651(19) 0.1399(6) 0.5419(4) 0.0651(16) Uiso 0.15 1 d PG C -3
Cl2" Cl 0.0154(19) 0.1361(7) 0.5523(5) 0.080(2) Uiso 0.15 1 d PG C -3
C24 C 0.447(8) 0.065(2) 0.5270(19) 0.059(8) Uiso 0.10 1 d P . 4
C25 C 0.510(9) 0.167(2) 0.5282(19) 0.057(8) Uiso 0.10 1 d P D 4
C26 C 0.204(8) 0.180(2) 0.5409(19) 0.077(10) Uiso 0.20 1 d P D 4
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C3 O1 C2 104.30(19) . .
C20 O2 C21 114.7(2) . .
C3 N1 C4 104.8(2) . .
C2 C1 C4 111.9(2) . 2_666
C2 C1 C12 123.0(2) . .
C4 C1 C12 125.1(2) 2_666 .
O1 C2 C1 126.8(2) . .
O1 C2 C4 107.3(2) . .
C1 C2 C4 125.9(2) . .
N1 C3 O1 115.1(2) . .
N1 C3 C5 126.2(2) . .
O1 C3 C5 118.7(2) . .
N1 C4 C2 108.6(2) . .
N1 C4 C1 129.2(2) . 2_666
C2 C4 C1 122.2(2) . 2_666
C10 C5 C6 119.6(2) . .
C10 C5 C3 119.3(2) . .
C6 C5 C3 121.1(2) . .
C7 C6 C5 120.2(2) . .
C6 C7 C8 119.5(2) . .
C7 C8 C9 120.8(3) . .
C7 C8 C11 119.7(2) . .
C9 C8 C11 119.4(2) . .
C10 C9 C8 119.2(2) . .
C9 C10 C5 120.5(2) . .
N2 C11 C8 178.8(3) . .
C13 C12 C1 175.9(3) . .
C12 C13 C14 178.8(3) . .
C19 C14 C15 118.7(2) . .
C19 C14 C13 120.2(3) . .
C15 C14 C13 121.1(3) . .
C16 C15 C14 120.3(3) . .
C15 C16 C17 120.9(3) . .
C18 C17 C16 119.1(2) . .
C18 C17 C20 122.6(3) . .
C16 C17 C20 118.2(3) . .
C17 C18 C19 120.3(3) . .
C18 C19 C14 120.8(3) . .
O3 C20 O2 123.1(2) . .
O3 C20 C17 124.0(3) . .
O2 C20 C17 112.9(2) . .
O2 C21 C22 107.6(3) . .
Cl1 C23 Cl2 112.6 . .
Cl1' C23' Cl2' 112.6 . .
Cl2" C23" Cl1" 112.6 . .
C25 C24 C26 39.9(17) . .
C25 C24 C24 142(3) . 2_656
C26 C24 C24 155(3) . 2_656
C26 C25 C24 91(3) . .
C25 C26 C24 50(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.361(3) .
O1 C2 1.381(3) .
O2 C20 1.337(3) .
O2 C21 1.459(3) .
O3 C20 1.206(3) .
N1 C3 1.304(3) .
N1 C4 1.386(3) .
N2 C11 1.145(4) .
C1 C2 1.391(3) .
C1 C4 1.404(3) 2_666
C1 C12 1.428(3) .
C2 C4 1.397(3) .
C3 C5 1.455(4) .
C4 C1 1.404(3) 2_666
C5 C10 1.392(4) .
C5 C6 1.395(3) .
C6 C7 1.379(4) .
C7 C8 1.391(4) .
C8 C9 1.391(4) .
C8 C11 1.445(4) .
C9 C10 1.380(4) .
C12 C13 1.194(3) .
C13 C14 1.438(3) .
C14 C19 1.387(4) .
C14 C15 1.388(4) .
C15 C16 1.382(4) .
C16 C17 1.382(4) .
C17 C18 1.379(4) .
C17 C20 1.488(3) .
C18 C19 1.387(4) .
C21 C22 1.488(5) .
C23 Cl1 1.7500 .
C23 Cl2 1.7500 .
C23' Cl1' 1.7501 .
C23' Cl2' 1.7501 .
C23" Cl2" 1.7500 .
C23" Cl1" 1.7501 .
C24 C25 1.47(5) .
C24 C26 1.94(4) .
C24 C24 1.97(6) 2_656
C25 C26 1.24(4) .
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
C3 O1 C2 C1 179.3(2) . .
C3 O1 C2 C4 -0.2(2) . .
C4 C1 C2 O1 -179.3(2) 2_666 .
C12 C1 C2 O1 2.0(4) . .
C4 C1 C2 C4 0.0(4) 2_666 .
C12 C1 C2 C4 -178.7(2) . .
C4 N1 C3 O1 -0.1(3) . .
C4 N1 C3 C5 -179.2(2) . .
C2 O1 C3 N1 0.1(3) . .
C2 O1 C3 C5 179.3(2) . .
C3 N1 C4 C2 0.0(2) . .
C3 N1 C4 C1 -179.3(2) . 2_666
O1 C2 C4 N1 0.1(2) . .
C1 C2 C4 N1 -179.3(2) . .
O1 C2 C4 C1 179.5(2) . 2_666
C1 C2 C4 C1 0.0(4) . 2_666
N1 C3 C5 C10 3.3(4) . .
O1 C3 C5 C10 -175.7(2) . .
N1 C3 C5 C6 -177.0(2) . .
O1 C3 C5 C6 3.9(3) . .
C10 C5 C6 C7 1.5(4) . .
C3 C5 C6 C7 -178.1(2) . .
C5 C6 C7 C8 -0.4(4) . .
C6 C7 C8 C9 -0.6(4) . .
C6 C7 C8 C11 178.1(2) . .
C7 C8 C9 C10 0.5(4) . .
C11 C8 C9 C10 -178.3(2) . .
C8 C9 C10 C5 0.7(4) . .
C6 C5 C10 C9 -1.7(4) . .
C3 C5 C10 C9 178.0(2) . .
C19 C14 C15 C16 0.6(4) . .
C13 C14 C15 C16 -179.8(3) . .
C14 C15 C16 C17 -0.2(5) . .
C15 C16 C17 C18 -0.4(4) . .
C15 C16 C17 C20 179.1(3) . .
C16 C17 C18 C19 0.6(4) . .
C20 C17 C18 C19 -178.8(3) . .
C17 C18 C19 C14 -0.3(4) . .
C15 C14 C19 C18 -0.4(4) . .
C13 C14 C19 C18 -180.0(3) . .
C21 O2 C20 O3 0.2(4) . .
C21 O2 C20 C17 -179.7(2) . .
C18 C17 C20 O3 173.6(3) . .
C16 C17 C20 O3 -5.9(4) . .
C18 C17 C20 O2 -6.5(4) . .
C16 C17 C20 O2 174.1(2) . .
C20 O2 C21 C22 -174.9(3) . .
C24 C24 C25 C26 140(5) 2_656 .
C24 C24 C26 C25 -110(7) 2_656 .
