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#$Date: 2016-03-26 14:31:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180266 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/52/7115297.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_7115297
loop_
_publ_author_name
'Rampal Pandey'
'Gabor Mehes'
'Amit Kumar'
'Rakesh Kumar Gupta'
'Chihaya Adachic'
'Daya Shankar Pandey'
_publ_section_title
;
 Structural and mechanistic insights into an Fe3+-triggered quinazoline
 based molecular rotor
;
_journal_name_full               Chem.Commun.
_journal_page_first              8032
_journal_paper_doi               10.1039/C4CC01917B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C35 H27 Cl2 N7 O2'
_chemical_formula_weight         648.54
_chemical_name_systematic        1'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.286(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7933(7)
_cell_length_b                   11.5458(4)
_cell_length_c                   17.1322(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3083.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5566
_diffrn_reflns_theta_full        71.75
_diffrn_reflns_theta_max         71.75
_diffrn_reflns_theta_min         4.77
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_T_max  0.8051
_exptl_absorpt_correction_T_min  0.4797
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+1.7511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                2548
_reflns_number_total             2953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01917b2.cif
_cod_data_source_block           ebhu140
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7115297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cl1 Cl 0.06762(4) 0.34618(5) 0.11170(3) 0.0618(2) Uani 1 1 d .
N1 N 0.0000 -0.17851(18) 0.2500 0.0357(4) Uani 1 2 d S
N2 N -0.08030(9) -0.04597(13) 0.13134(9) 0.0380(3) Uani 1 1 d .
C2 C 0.06595(11) -0.02445(16) 0.10674(10) 0.0386(4) Uani 1 1 d .
N3 N -0.02533(11) 0.12660(14) 0.15514(9) 0.0414(4) Uani 1 1 d .
C1 C -0.01010(12) 0.01942(15) 0.13234(10) 0.0373(4) Uani 1 1 d .
N4 N -0.02350(11) -0.18057(15) 0.05202(9) 0.0455(4) Uani 1 1 d .
C16 C -0.03726(11) -0.23854(15) 0.18697(10) 0.0364(4) Uani 1 1 d .
C8 C -0.10914(13) 0.13222(17) 0.16963(11) 0.0419(4) Uani 1 1 d .
C6 C 0.12396(14) -0.16842(17) 0.02798(12) 0.0473(5) Uani 1 1 d .
H6 H 0.1181 -0.2356 -0.0023 0.057 Uiso 1 1 calc R
C7 C 0.05556(12) -0.12784(17) 0.06227(10) 0.0403(4) Uani 1 1 d .
C13 C -0.14469(12) 0.02247(17) 0.15622(10) 0.0417(4) Uani 1 1 d .
C5 C 0.20030(14) -0.10868(19) 0.03913(13) 0.0513(5) Uani 1 1 d .
H5 H 0.2453 -0.1351 0.0150 0.062 Uiso 1 1 calc R
C17 C -0.03777(14) -0.35842(17) 0.18438(12) 0.0476(5) Uani 1 1 d .
H17 H -0.0632 -0.3973 0.1391 0.057 Uiso 1 1 calc R
C18 C 0.0000 -0.4190(2) 0.2500 0.0516(7) Uani 1 2 d S
H18 H 0.0000 -0.4996 0.2500 0.062 Uiso 1 2 calc SR
C3 C 0.14499(12) 0.03290(17) 0.11887(12) 0.0456(4) Uani 1 1 d .
H3 H 0.1523 0.0999 0.1494 0.055 Uiso 1 1 calc R
C14 C -0.07762(12) -0.17117(16) 0.11263(11) 0.0399(4) Uani 1 1 d .
C12 C -0.22935(13) 0.0022(2) 0.16542(13) 0.0519(5) Uani 1 1 d .
H12 H -0.2539 -0.0709 0.1576 0.062 Uiso 1 1 calc R
C9 C -0.15489(15) 0.22625(19) 0.19117(12) 0.0532(5) Uani 1 1 d .
H9 H -0.1301 0.2992 0.1998 0.064 Uiso 1 1 calc R
O1 O 0.10388(14) 0.5290(2) -0.02388(14) 0.0857(6) Uani 1 1 d .
C10 C -0.23953(16) 0.2057(2) 0.19913(14) 0.0615(6) Uani 1 1 d .
H10 H -0.2731 0.2661 0.2129 0.074 Uiso 1 1 calc R
C4 C 0.21150(13) -0.01016(19) 0.08555(14) 0.0523(5) Uani 1 1 d .
H4 H 0.2645 0.0269 0.0941 0.063 Uiso 1 1 calc R
C15 C -0.16592(13) -0.21688(19) 0.07769(13) 0.0514(5) Uani 1 1 d .
H15A H -0.1992 -0.2283 0.1192 0.077 Uiso 1 1 calc R
H15B H -0.1600 -0.2892 0.0515 0.077 Uiso 1 1 calc R
H15C H -0.1943 -0.1619 0.0403 0.077 Uiso 1 1 calc R
C11 C -0.27493(15) 0.0950(2) 0.18660(14) 0.0608(6) Uani 1 1 d .
H11 H -0.3317 0.0838 0.1929 0.073 Uiso 1 1 calc R
H4D H -0.0360(17) -0.239(3) 0.0168(16) 0.076(8) Uiso 1 1 d .
H3C H 0.0078(16) 0.184(2) 0.1483(14) 0.055(7) Uiso 1 1 d .
H1A H 0.090(4) 0.470(5) 0.025(3) 0.20(2) Uiso 1 1 d .
H1B H -0.037(4) 0.418(5) 0.049(4) 0.24(3) Uiso 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C16 N1 C16 117.6(2) . 2
C1 N2 C13 108.47(15) . .
C1 N2 C14 120.00(15) . .
C13 N2 C14 131.31(15) . .
C3 C2 C7 120.26(18) . .
C3 C2 C1 123.93(18) . .
C7 C2 C1 115.66(16) . .
C1 N3 C8 108.59(16) . .
N3 C1 N2 109.84(17) . .
N3 C1 C2 128.12(17) . .
N2 C1 C2 121.93(17) . .
C7 N4 C14 120.20(16) . .
N1 C16 C17 122.92(18) . .
N1 C16 C14 118.40(16) . .
C17 C16 C14 118.61(16) . .
C9 C8 N3 129.6(2) . .
C9 C8 C13 122.94(19) . .
N3 C8 C13 107.42(17) . .
C5 C6 C7 119.69(19) . .
N4 C7 C6 123.23(18) . .
N4 C7 C2 117.89(18) . .
C6 C7 C2 118.81(18) . .
C8 C13 C12 120.29(19) . .
C8 C13 N2 105.64(16) . .
C12 C13 N2 134.01(19) . .
C6 C5 C4 121.4(2) . .
C18 C17 C16 118.85(19) . .
C17 C18 C17 118.9(3) 2 .
C4 C3 C2 119.55(19) . .
N4 C14 N2 105.55(15) . .
N4 C14 C15 107.51(16) . .
N2 C14 C15 111.54(16) . .
N4 C14 C16 109.93(16) . .
N2 C14 C16 109.64(14) . .
C15 C14 C16 112.41(15) . .
C11 C12 C13 117.0(2) . .
C10 C9 C8 116.4(2) . .
C9 C10 C11 120.7(2) . .
C3 C4 C5 120.23(19) . .
C12 C11 C10 122.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C16 1.337(2) .
N1 C16 1.337(2) 2
N2 C1 1.339(2) .
N2 C13 1.407(2) .
N2 C14 1.483(2) .
C2 C3 1.399(3) .
C2 C7 1.411(3) .
C2 C1 1.436(3) .
N3 C1 1.331(2) .
N3 C8 1.387(3) .
N4 C7 1.375(2) .
N4 C14 1.452(3) .
C16 C17 1.385(3) .
C16 C14 1.540(2) .
C8 C9 1.387(3) .
C8 C13 1.390(3) .
C6 C5 1.375(3) .
C6 C7 1.392(3) .
C13 C12 1.391(3) .
C5 C4 1.383(3) .
C17 C18 1.376(2) .
C18 C17 1.376(2) 2
C3 C4 1.367(3) .
C14 C15 1.520(3) .
C12 C11 1.372(3) .
C9 C10 1.386(3) .
C10 C11 1.397(4) .
