#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:39:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180231 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/17/7111718.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_7111718
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_sum            'C54 H40 Cl4 N2 O10'
_chemical_formula_weight         1018.68
_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           SHELXTL
_cell_angle_alpha                99.874(3)
_cell_angle_beta                 93.339(3)
_cell_angle_gamma                107.320(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9868(15)
_cell_length_b                   9.9983(17)
_cell_length_c                   14.506(3)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.575
_cell_measurement_theta_min      3.933
_cell_volume                     1217.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[1.00000+0.00000exp(0.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+1.8395*P+(0.0787P)²+3.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                3038
_reflns_number_total             4259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00554asup1.cif
_cod_data_source_block           k79h
_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.

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               7111718
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 -0.0911(3) -0.0322(3) 0.17143(18) 0.0390(9) Uani 0.49(3) 1 d P . .
N1" N -0.0911(3) -0.0322(3) 0.17143(18) 0.0390(9) Uani 0.51(3) 1 d P . .
O2 O 0.2116(4) 0.0992(5) 0.3593(2) 0.0989(15) Uani 1 1 d . . .
O3 O -0.0363(4) -0.0244(4) 0.3650(2) 0.0762(11) Uani 1 1 d . . .
O4 O 1.9516(4) 0.6021(4) 0.3622(3) 0.0976(14) Uani 1 1 d . . .
O5 O 2.0200(3) 0.7037(4) 0.2396(2) 0.0680(9) Uani 1 1 d . . .
N1 N 0.1676(3) 0.0605(3) 0.17111(17) 0.0369(9) Uani 0.49(3) 1 d P . .
O1" O 0.1676(3) 0.0605(3) 0.17111(17) 0.0369(9) Uani 0.51(3) 1 d P . .
C1 C 0.0683(5) 0.0264(5) 0.3235(3) 0.0555(11) Uani 1 1 d . . .
C2 C 0.0486(5) 0.0178(4) 0.2198(3) 0.0469(10) Uani 1 1 d . . .
C3 C -0.0632(4) -0.0227(3) 0.0801(2) 0.0290(7) Uani 1 1 d . . .
C4 C 0.0980(4) 0.0350(3) 0.0798(2) 0.0301(7) Uani 1 1 d . . .
C5 C 0.1719(4) 0.0613(3) -0.0005(2) 0.0291(7) Uani 1 1 d . . .
C6 C 0.3378(4) 0.1196(3) 0.0022(2) 0.0331(8) Uani 1 1 d . . .
C7 C 0.4775(4) 0.1675(4) 0.0110(3) 0.0372(8) Uani 1 1 d . . .
C8 C 0.6444(4) 0.2244(3) 0.0322(3) 0.0355(8) Uani 1 1 d . . .
C9 C 0.7086(4) 0.2399(4) 0.1247(3) 0.0422(9) Uani 1 1 d . . .
H9 H 0.6410 0.2141 0.1711 0.051 Uiso 1 1 calc R . .
C10 C 0.8677(4) 0.2919(4) 0.1498(3) 0.0410(9) Uani 1 1 d . . .
H10 H 0.9094 0.3006 0.2131 0.049 Uiso 1 1 calc R . .
C11 C 0.9689(4) 0.3321(4) 0.0825(3) 0.0387(9) Uani 1 1 d . . .
C12 C 0.9052(4) 0.3165(4) -0.0096(3) 0.0390(9) Uani 1 1 d . . .
H12 H 0.9728 0.3430 -0.0559 0.047 Uiso 1 1 calc R . .
C13 C 0.7451(4) 0.2630(4) -0.0350(3) 0.0383(8) Uani 1 1 d . . .
H13 H 0.7033 0.2524 -0.0985 0.046 Uiso 1 1 calc R . .
C14 C 1.1345(4) 0.3846(4) 0.1106(3) 0.0423(9) Uani 1 1 d . . .
C15 C 1.2718(4) 0.4262(4) 0.1386(3) 0.0447(9) Uani 1 1 d . . .
C16 C 1.4341(4) 0.4776(4) 0.1748(3) 0.0404(9) Uani 1 1 d . . .
C17 C 1.4851(4) 0.4413(4) 0.2562(3) 0.0469(10) Uani 1 1 d . . .
H17 H 1.4118 0.3804 0.2876 0.056 Uiso 1 1 calc R . .
C18 C 1.6421(4) 0.4930(4) 0.2924(3) 0.0494(10) Uani 1 1 d . . .
H18 H 1.6761 0.4682 0.3486 0.059 Uiso 1 1 calc R . .
C19 C 1.7503(4) 0.5817(4) 0.2458(3) 0.0437(9) Uani 1 1 d . . .
C20 C 1.6994(4) 0.6165(4) 0.1640(3) 0.0440(9) Uani 1 1 d . . .
H20 H 1.7730 0.6757 0.1319 0.053 Uiso 1 1 calc R . .
C21 C 1.5441(4) 0.5666(4) 0.1288(3) 0.0445(9) Uani 1 1 d . . .
H21 H 1.5106 0.5923 0.0729 0.053 Uiso 1 1 calc R . .
C22 C 1.9206(5) 0.6363(4) 0.2799(3) 0.0531(11) Uani 1 1 d . . .
C23 C 0.2452(7) 0.1165(10) 0.4613(4) 0.122(3) Uani 1 1 d . . .
H23A H 0.1462 0.1006 0.4906 0.147 Uiso 1 1 calc R . .
H23B H 0.2948 0.0451 0.4755 0.147 Uiso 1 1 calc R . .
C24 C 0.3411(16) 0.2478(10) 0.4967(5) 0.193(5) Uani 1 1 d . . .
H24A H 0.4017 0.2472 0.5549 0.289 Uiso 1 1 calc R . .
H24B H 0.2792 0.3132 0.5103 0.289 Uiso 1 1 calc R . .
H24C H 0.4129 0.2797 0.4508 0.289 Uiso 1 1 calc R . .
C25 C 2.1136(7) 0.6526(9) 0.4037(7) 0.146(4) Uani 1 1 d . . .
H25A H 2.1760 0.7212 0.3680 0.176 Uiso 1 1 calc R . .
H25B H 2.1202 0.7040 0.4692 0.176 Uiso 1 1 calc R . .
C26 C 2.1768(7) 0.5448(9) 0.4040(6) 0.131(3) Uani 1 1 d . . .
H26A H 2.2784 0.5813 0.4432 0.196 Uiso 1 1 calc R . .
H26B H 2.1914 0.5068 0.3395 0.196 Uiso 1 1 calc R . .
H26C H 2.1059 0.4685 0.4296 0.196 Uiso 1 1 calc R . .
Cl1 Cl 0.6700(2) 0.13509(18) 0.35727(11) 0.1113(7) Uani 1 1 d . . .
Cl2 Cl 0.4437(3) -0.1506(4) 0.30547(18) 0.1115(14) Uani 0.847(10) 1 d P A 1
C1S C 0.5967(10) -0.0281(8) 0.2794(5) 0.153(4) Uani 0.847(10) 1 d P A 1
H1SA H 0.5676 -0.0091 0.2172 0.184 Uiso 0.847(10) 1 calc PR A 1
H1SB H 0.6831 -0.0702 0.2722 0.184 Uiso 0.847(10) 1 calc PR A 1
Cl2" Cl 0.4362(16) -0.072(2) 0.2880(9) 0.091(5) Uiso 0.153(10) 1 d P A 2
C1S" C 0.5967(10) -0.0281(8) 0.2794(5) 0.153(4) Uani 0.153(10) 1 d P A 2
H1SC H 0.6152 -0.0170 0.2141 0.184 Uiso 0.153(10) 1 calc PR A 2
H1SD H 0.6464 -0.0978 0.2967 0.184 Uiso 0.153(10) 1 calc PR A 2
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
C2 O1 C3 104.5(3) . .
C1 O2 C23 116.0(4) . .
C22 O4 C25 117.1(5) . .
C2 N1 C4 104.0(3) . .
O3 C1 O2 126.6(4) . .
O3 C1 C2 122.6(4) . .
O2 C1 C2 110.8(3) . .
O1 C2 N1 116.0(3) . .
O1 C2 C1 121.0(3) . .
N1 C2 C1 123.0(4) . .
O1 C3 C5 128.0(3) . 2
O1 C3 C4 107.7(3) . .
C5 C3 C4 124.3(3) 2 .
N1 C4 C3 107.9(3) . .
N1 C4 C5 127.6(3) . .
C3 C4 C5 124.6(3) . .
C3 C5 C4 111.1(3) 2 .
C3 C5 C6 126.1(3) 2 .
C4 C5 C6 122.7(3) . .
C7 C6 C5 175.4(4) . .
C6 C7 C8 173.7(4) . .
C9 C8 C13 118.8(3) . .
C9 C8 C7 117.9(3) . .
C13 C8 C7 123.3(3) . .
C10 C9 C8 121.1(3) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 120.2(4) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 118.8(3) . .
C12 C11 C14 122.2(3) . .
C10 C11 C14 119.0(4) . .
C13 C12 C11 120.9(3) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C8 120.2(3) . .
C12 C13 H13 119.9 . .
C8 C13 H13 119.9 . .
C15 C14 C11 176.4(4) . .
C14 C15 C16 178.2(4) . .
C17 C16 C21 119.0(3) . .
C17 C16 C15 120.5(3) . .
C21 C16 C15 120.5(4) . .
C18 C17 C16 120.7(4) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 119.6(4) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C20 C19 C18 119.6(3) . .
C20 C19 C22 118.5(4) . .
C18 C19 C22 121.8(4) . .
C21 C20 C19 120.7(4) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C16 120.3(4) . .
C20 C21 H21 119.8 . .
C16 C21 H21 119.8 . .
O5 C22 O4 123.0(4) . .
O5 C22 C19 124.9(4) . .
O4 C22 C19 112.1(4) . .
C24 C23 O2 109.6(6) . .
C24 C23 H23A 109.7 . .
O2 C23 H23A 109.7 . .
C24 C23 H23B 109.7 . .
O2 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 O4 112.7(6) . .
C26 C25 H25A 109.1 . .
O4 C25 H25A 109.1 . .
C26 C25 H25B 109.1 . .
O4 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Cl2 C1S Cl1 118.2(4) . .
Cl2 C1S H1SA 107.8 . .
Cl1 C1S H1SA 107.8 . .
Cl2 C1S H1SB 107.8 . .
Cl1 C1S H1SB 107.8 . .
H1SA C1S H1SB 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.312(5) .
O1 C3 1.376(4) .
O2 C1 1.301(5) .
O2 C23 1.462(6) .
O3 C1 1.180(5) .
O4 C22 1.333(6) .
O4 C25 1.447(6) .
O5 C22 1.197(5) .
N1 C2 1.321(5) .
N1 C4 1.379(4) .
C1 C2 1.489(5) .
C3 C5 1.388(5) 2
C3 C4 1.391(4) .
C4 C5 1.401(4) .
C5 C3 1.388(5) 2
C5 C6 1.425(4) .
C6 C7 1.194(5) .
C7 C8 1.430(5) .
C8 C9 1.393(5) .
C8 C13 1.393(5) .
C9 C10 1.371(5) .
C9 H9 0.9500 .
C10 C11 1.401(5) .
C10 H10 0.9500 .
C11 C12 1.387(5) .
C11 C14 1.431(5) .
C12 C13 1.380(5) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.200(5) .
C15 C16 1.427(5) .
C16 C17 1.386(5) .
C16 C21 1.404(5) .
C17 C18 1.385(5) .
C17 H17 0.9500 .
C18 C19 1.399(5) .
C18 H18 0.9500 .
C19 C20 1.383(5) .
C19 C22 1.486(5) .
C20 C21 1.368(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C23 C24 1.331(11) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.360(10) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
Cl1 C1S 1.736(7) .
Cl2 C1S 1.659(6) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
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
C23 O2 C1 O3 1.3(9) . .
C23 O2 C1 C2 179.3(5) . .
C3 O1 C2 N1 0.2(4) . .
C3 O1 C2 C1 179.6(4) . .
C4 N1 C2 O1 -0.2(4) . .
C4 N1 C2 C1 -179.5(4) . .
O3 C1 C2 O1 8.2(7) . .
O2 C1 C2 O1 -169.9(4) . .
O3 C1 C2 N1 -172.5(4) . .
O2 C1 C2 N1 9.4(6) . .
C2 O1 C3 C5 -179.7(3) . 2
C2 O1 C3 C4 -0.1(4) . .
C2 N1 C4 C3 0.1(4) . .
C2 N1 C4 C5 -180.0(3) . .
O1 C3 C4 N1 0.0(4) . .
C5 C3 C4 N1 179.6(3) 2 .
O1 C3 C4 C5 -179.9(3) . .
C5 C3 C4 C5 -0.3(6) 2 .
N1 C4 C5 C3 -179.6(3) . 2
C3 C4 C5 C3 0.3(5) . 2
N1 C4 C5 C6 0.7(5) . .
C3 C4 C5 C6 -179.5(3) . .
C3 C5 C6 C7 -173(4) 2 .
C4 C5 C6 C7 7(5) . .
C5 C6 C7 C8 -6(7) . .
C6 C7 C8 C9 2(3) . .
C6 C7 C8 C13 -179(100) . .
C13 C8 C9 C10 -0.1(5) . .
C7 C8 C9 C10 179.1(3) . .
C8 C9 C10 C11 0.8(6) . .
C9 C10 C11 C12 -0.9(5) . .
C9 C10 C11 C14 -179.4(3) . .
C10 C11 C12 C13 0.3(5) . .
C14 C11 C12 C13 178.7(3) . .
C11 C12 C13 C8 0.4(5) . .
C9 C8 C13 C12 -0.5(5) . .
C7 C8 C13 C12 -179.6(3) . .
C12 C11 C14 C15 -168(6) . .
C10 C11 C14 C15 10(7) . .
C11 C14 C15 C16 -44(18) . .
C14 C15 C16 C17 55(14) . .
C14 C15 C16 C21 -124(14) . .
C21 C16 C17 C18 0.6(6) . .
C15 C16 C17 C18 -178.9(4) . .
C16 C17 C18 C19 -0.5(6) . .
C17 C18 C19 C20 -0.2(6) . .
C17 C18 C19 C22 -178.1(4) . .
C18 C19 C20 C21 0.9(6) . .
C22 C19 C20 C21 178.7(4) . .
C19 C20 C21 C16 -0.7(6) . .
C17 C16 C21 C20 0.0(6) . .
C15 C16 C21 C20 179.5(4) . .
C25 O4 C22 O5 1.1(8) . .
C25 O4 C22 C19 -178.6(6) . .
C20 C19 C22 O5 -3.5(6) . .
C18 C19 C22 O5 174.3(4) . .
C20 C19 C22 O4 176.1(4) . .
C18 C19 C22 O4 -6.0(6) . .
C1 O2 C23 C24 -141.1(8) . .
C22 O4 C25 C26 -111.4(8) . .
