#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:05:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180411 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208086.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_7208086
loop_
_publ_author_name
'Naseer, Muhammad Moazzam'
'Hameed, Shahid'
_publ_section_title
;
 Layer-by-layer assembly of supramolecular hexagonal blocks driven by
 CH--π and π--π interactions
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4247
_journal_paper_doi               10.1039/c2ce25118c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C30 H27 N3 O6'
_chemical_formula_sum            'C30 H27 N3 O6'
_chemical_formula_weight         525.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.693(3)
_cell_length_b                   17.693(3)
_cell_length_c                   13.907(3)
_cell_measurement_reflns_used    638
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     3770.2(12)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP Area Detector'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3139
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.9481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0401
_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 w=1/[σ²(Fo²)+(0.0462P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                1195
_reflns_number_total             1570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25118c.txt
_cod_data_source_block           a
_cod_original_cell_volume        3770.4(11)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7208086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
O1 O 0.08161(8) 0.43243(8) 0.09258(9) 0.0381(4) Uani 1 1 d .
H1A H 0.1271 0.4638 0.0607 0.057 Uiso 1 1 calc R
O2 O 0.19945(7) 0.69013(7) 0.03152(8) 0.0303(3) Uani 1 1 d .
N1 N 0.34328(9) 0.74907(9) 0.03729(9) 0.0245(4) Uani 1 1 d .
C1 C 0.06879(11) 0.34956(11) 0.09912(12) 0.0277(4) Uani 1 1 d .
C2 C -0.00419(11) 0.28867(11) 0.14973(13) 0.0299(4) Uani 1 1 d .
H2A H -0.0431 0.3050 0.1772 0.036 Uiso 1 1 calc R
C3 C -0.01990(11) 0.20418(11) 0.15993(12) 0.0262(4) Uani 1 1 d .
H3A H -0.0697 0.1631 0.1951 0.031 Uiso 1 1 calc R
C4 C 0.03542(10) 0.17798(10) 0.11994(10) 0.0214(4) Uani 1 1 d .
C5 C 0.10850(11) 0.24058(11) 0.06979(11) 0.0246(4) Uani 1 1 d .
H5A H 0.1477 0.2246 0.0422 0.030 Uiso 1 1 calc R
C6 C 0.12499(11) 0.32518(11) 0.05952(12) 0.0279(4) Uani 1 1 d .
H6A H 0.1751 0.3667 0.0251 0.033 Uiso 1 1 calc R
C7 C 0.01743(10) 0.08673(10) 0.12681(11) 0.0211(4) Uani 1 1 d .
C8 C -0.06806(10) 0.01741(10) 0.12735(10) 0.0225(4) Uani 1 1 d .
H8A H -0.1148 0.0293 0.1281 0.027 Uiso 1 1 calc R
C9 C 0.11203(11) 0.61622(12) 0.02135(14) 0.0344(5) Uani 1 1 d .
H9A H 0.0700 0.6369 0.0191 0.052 Uiso 1 1 calc R
H9B H 0.0988 0.5769 0.0763 0.052 Uiso 1 1 calc R
H9C H 0.1082 0.5849 -0.0382 0.052 Uiso 1 1 calc R
C10 C 0.26551(11) 0.67513(11) 0.03590(11) 0.0241(4) Uani 1 1 d .
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'
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
C1 O1 H1A 109.5 . .
C10 O2 C9 118.35(13) . .
C10 N1 C10 112.75(16) 3_565 .
O1 C1 C6 123.23(16) . .
O1 C1 C2 117.10(15) . .
C6 C1 C2 119.67(15) . .
C3 C2 C1 119.72(16) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 121.60(16) . .
C2 C3 H3A 119.2 . .
C4 C3 H3A 119.2 . .
C3 C4 C5 117.49(15) . .
C3 C4 C7 122.19(15) . .
C5 C4 C7 120.30(14) . .
C6 C5 C4 121.38(16) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C1 C6 C5 120.14(16) . .
C1 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C8 C7 C8 118.44(16) . 3
C8 C7 C4 120.43(14) . .
C8 C7 C4 121.03(14) 3 .
C7 C8 C7 121.55(16) . 2
C7 C8 H8A 119.2 . .
C7 C8 H8A 119.2 2 .
O2 C9 H9A 109.5 . .
O2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C10 O2 120.29(15) 2_665 .
N1 C10 N1 127.21(16) 2_665 .
O2 C10 N1 112.50(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.3702(19) .
O1 H1A 0.8400 .
O2 C10 1.3231(19) .
O2 C9 1.449(2) .
N1 C10 1.322(2) 3_565
N1 C10 1.344(2) .
C1 C6 1.381(2) .
C1 C2 1.390(2) .
C2 C3 1.385(2) .
C2 H2A 0.9500 .
C3 C4 1.391(2) .
C3 H3A 0.9500 .
C4 C5 1.397(2) .
C4 C7 1.484(2) .
C5 C6 1.382(2) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.392(2) .
C7 C8 1.399(2) 3
C8 C7 1.399(2) 2
C8 H8A 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N1 1.322(2) 2_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N1 0.84 2.27 3.0305(19) 149.8 2_665
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
O1 C1 C2 C3 -179.09(15) . .
C6 C1 C2 C3 0.0(3) . .
C1 C2 C3 C4 -0.5(3) . .
C2 C3 C4 C5 0.8(2) . .
C2 C3 C4 C7 -177.40(15) . .
C3 C4 C5 C6 -0.5(2) . .
C7 C4 C5 C6 177.71(15) . .
O1 C1 C6 C5 179.31(15) . .
C2 C1 C6 C5 0.3(3) . .
C4 C5 C6 C1 0.0(3) . .
C3 C4 C7 C8 32.7(2) . .
C5 C4 C7 C8 -145.40(16) . .
C3 C4 C7 C8 -150.94(15) . 3
C5 C4 C7 C8 30.9(2) . 3
C8 C7 C8 C7 -1.1(3) 3 2
C4 C7 C8 C7 175.35(10) . 2
C9 O2 C10 N1 -4.4(2) . 2_665
C9 O2 C10 N1 174.86(14) . .
C10 N1 C10 N1 2.9(3) 3_565 2_665
C10 N1 C10 O2 -176.23(8) 3_565 .
