#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:14:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180174 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/70/7107000.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_7107000
loop_
_publ_author_name
'Srinu Tothadi'
'Arijit Mukherjee'
'Gautam R. Desiraju'
_publ_section_title
;
 Shape and size mimicry in the design of ternary molecular solids: towards
 a robust strategy for crystal engineering
;
_journal_name_full               Chem.Commun.
_journal_page_first              12080
_journal_paper_doi               10.1039/c1cc14567c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C46 H42 N4 O4'
_chemical_formula_weight         714.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 101.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.380(5)
_cell_length_b                   7.5320(15)
_cell_length_c                   19.030(4)
_cell_measurement_reflns_used    3008
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     3699.5(13)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'XtaLABmini: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18432
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1120P)²+2.0269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2559
_reflns_number_gt                2962
_reflns_number_total             4281
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1cc14567c.txt
_cod_data_source_block           26dht-44bp-bp-221dioxane1N8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107000
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
C11 C -0.02807(15) 0.8652(5) 0.3309(2) 0.0506(9) Uani 1 1 d .
H4 H -0.0622 0.8328 0.3077 0.061 Uiso 1 1 calc R
C14 C 0.06984(16) 0.9596(5) 0.4001(2) 0.0569(10) Uani 1 1 d .
H21 H 0.1037 0.9932 0.4243 0.068 Uiso 1 1 calc R
C15 C 0.05703(14) 0.9655(5) 0.3262(2) 0.0489(9) Uani 1 1 d .
H1 H 0.0821 1.0023 0.2999 0.059 Uiso 1 1 calc R
C16 C 0.00719(13) 0.9174(4) 0.28957(18) 0.0412(8) Uani 1 1 d .
C17 C 0.03451(16) 0.9060(5) 0.4392(2) 0.0555(10) Uani 1 1 d .
H2 H 0.0440 0.9013 0.4902 0.067 Uiso 1 1 calc R
C18 C -0.01444(17) 0.8594(5) 0.4051(2) 0.0602(11) Uani 1 1 d .
H3 H -0.0391 0.8231 0.4322 0.072 Uiso 1 1 calc R
N1 N 0.06735(12) 0.4180(4) 0.43144(15) 0.0438(7) Uani 1 1 d .
C2 C 0.01412(12) 0.4251(4) 0.28832(15) 0.0316(7) Uani 1 1 d .
C5 C -0.01081(13) 0.3779(4) 0.34335(16) 0.0370(7) Uani 1 1 d .
H14 H -0.0465 0.3475 0.3329 0.044 Uiso 1 1 calc R
C6 C 0.01696(14) 0.3757(5) 0.41306(17) 0.0437(8) Uani 1 1 d .
H13 H -0.0005 0.3425 0.4500 0.052 Uiso 1 1 calc R
C8 C 0.09079(14) 0.4645(4) 0.37858(18) 0.0421(8) Uani 1 1 d .
H15 H 0.1265 0.4953 0.3907 0.050 Uiso 1 1 calc R
C12 C 0.06609(13) 0.4704(4) 0.30720(17) 0.0378(7) Uani 1 1 d .
H16 H 0.0845 0.5050 0.2715 0.045 Uiso 1 1 calc R
N2 N 0.29364(10) 0.6183(3) 0.11464(14) 0.0370(6) Uani 1 1 d .
C19 C 0.25954(12) 0.3270(4) 0.02403(15) 0.0313(7) Uani 1 1 d .
C20 C 0.25835(13) 0.3246(4) 0.09638(16) 0.0381(7) Uani 1 1 d .
H19 H 0.2462 0.2222 0.1169 0.046 Uiso 1 1 calc R
C21 C 0.27931(14) 0.4800(4) -0.00109(17) 0.0424(8) Uani 1 1 d .
H20 H 0.2815 0.4885 -0.0502 0.051 Uiso 1 1 calc R
C22 C 0.29571(14) 0.6191(4) 0.04477(18) 0.0426(8) Uani 1 1 d .
H17 H 0.3093 0.7214 0.0260 0.051 Uiso 1 1 calc R
C23 C 0.27474(13) 0.4707(4) 0.13876(17) 0.0389(7) Uani 1 1 d .
H18 H 0.2725 0.4662 0.1879 0.047 Uiso 1 1 calc R
O1 O 0.19193(9) 0.4105(3) 0.29361(11) 0.0380(6) Uani 1 1 d .
H8 H 0.1957 0.3037 0.3254 0.057 Uiso 1 1 d R
O2 O 0.12923(9) 0.6452(3) 0.06275(12) 0.0441(6) Uani 1 1 d .
H12 H 0.1105 0.6096 0.0191 0.066 Uiso 1 1 d R
C1 C 0.16904(11) 0.3786(4) 0.22293(15) 0.0314(7) Uani 1 1 d .
C3 C 0.16026(11) 0.5255(4) 0.17789(16) 0.0312(7) Uani 1 1 d .
C4 C 0.13756(12) 0.4989(4) 0.10617(16) 0.0325(7) Uani 1 1 d .
C7 C 0.15527(12) 0.2073(4) 0.19746(17) 0.0356(7) Uani 1 1 d .
H9 H 0.1610 0.1081 0.2289 0.043 Uiso 1 1 calc R
C9 C 0.12432(12) 0.3287(4) 0.07936(17) 0.0359(7) Uani 1 1 d .
H11 H 0.1094 0.3119 0.0299 0.043 Uiso 1 1 calc R
C10 C 0.13308(12) 0.1857(4) 0.12525(17) 0.0366(7) Uani 1 1 d .
H10 H 0.1238 0.0700 0.1072 0.044 Uiso 1 1 calc R
C13 C 0.17595(13) 0.7086(4) 0.20697(18) 0.0408(8) Uani 1 1 d .
H5 H 0.1651 0.7969 0.1690 0.061 Uiso 1 1 calc R
H6 H 0.2137 0.7134 0.2234 0.061 Uiso 1 1 calc R
H7 H 0.1593 0.7342 0.2473 0.061 Uiso 1 1 calc R
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_3
C18 C11 C16 121.5(4) .
C18 C11 H4 119.3 .
C16 C11 H4 119.3 .
C17 C14 C15 120.9(4) .
C17 C14 H21 119.5 .
C15 C14 H21 119.5 .
C14 C15 C16 120.4(4) .
C14 C15 H1 119.8 .
C16 C15 H1 119.8 .
C11 C16 C15 117.3(3) .
C11 C16 C16 121.1(4) 2
C15 C16 C16 121.6(4) 2
C18 C17 C14 120.0(4) .
C18 C17 H2 120.0 .
C14 C17 H2 120.0 .
C17 C18 C11 119.9(4) .
C17 C18 H3 120.0 .
C11 C18 H3 120.0 .
C8 N1 C6 117.1(3) .
C12 C2 C5 117.6(3) .
C12 C2 C2 121.3(3) 2
C5 C2 C2 121.1(3) 2
C6 C5 C2 119.2(3) .
C6 C5 H14 120.4 .
C2 C5 H14 120.4 .
N1 C6 C5 123.3(3) .
N1 C6 H13 118.3 .
C5 C6 H13 118.3 .
N1 C8 C12 123.6(3) .
N1 C8 H15 118.2 .
C12 C8 H15 118.2 .
C8 C12 C2 119.2(3) .
C8 C12 H16 120.4 .
C2 C12 H16 120.4 .
C23 N2 C22 116.0(3) .
C20 C19 C21 116.1(3) .
C20 C19 C19 121.6(3) 7
C21 C19 C19 122.3(3) 7
C23 C20 C19 120.2(3) .
C23 C20 H19 119.9 .
C19 C20 H19 119.9 .
C22 C21 C19 120.3(3) .
C22 C21 H20 119.8 .
C19 C21 H20 119.8 .
N2 C22 C21 123.6(3) .
N2 C22 H17 118.2 .
C21 C22 H17 118.2 .
N2 C23 C20 123.8(3) .
N2 C23 H18 118.1 .
C20 C23 H18 118.1 .
C1 O1 H8 114.8 .
C4 O2 H12 107.5 .
O1 C1 C3 116.5(3) .
O1 C1 C7 122.0(3) .
C3 C1 C7 121.5(3) .
C4 C3 C1 118.3(3) .
C4 C3 C13 121.5(3) .
C1 C3 C13 120.2(3) .
O2 C4 C3 117.4(3) .
O2 C4 C9 121.5(3) .
C3 C4 C9 121.1(3) .
C10 C7 C1 118.5(3) .
C10 C7 H9 120.7 .
C1 C7 H9 120.7 .
C10 C9 C4 119.3(3) .
C10 C9 H11 120.3 .
C4 C9 H11 120.3 .
C9 C10 C7 121.2(3) .
C9 C10 H10 119.4 .
C7 C10 H10 119.4 .
C3 C13 H5 109.5 .
C3 C13 H6 109.5 .
H5 C13 H6 109.5 .
C3 C13 H7 109.5 .
H5 C13 H7 109.5 .
H6 C13 H7 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C18 1.383(5) .
C11 C16 1.393(5) .
C11 H4 0.9500 .
C14 C17 1.368(6) .
C14 C15 1.377(5) .
C14 H21 0.9500 .
C15 C16 1.403(5) .
C15 H1 0.9500 .
C16 C16 1.475(7) 2
C17 C18 1.366(6) .
C17 H2 0.9500 .
C18 H3 0.9500 .
N1 C8 1.332(4) .
N1 C6 1.341(5) .
C2 C12 1.386(4) .
C2 C5 1.393(4) .
C2 C2 1.494(6) 2
C5 C6 1.377(4) .
C5 H14 0.9500 .
C6 H13 0.9500 .
C8 C12 1.381(4) .
C8 H15 0.9500 .
C12 H16 0.9500 .
N2 C23 1.338(4) .
N2 C22 1.342(4) .
C19 C20 1.384(4) .
C19 C21 1.390(4) .
C19 C19 1.498(6) 7
C20 C23 1.379(4) .
C20 H19 0.9500 .
C21 C22 1.375(4) .
C21 H20 0.9500 .
C22 H17 0.9500 .
C23 H18 0.9500 .
O1 C1 1.377(3) .
O1 H8 0.9996 .
O2 C4 1.368(3) .
O2 H12 0.9147 .
C1 C3 1.390(4) .
C1 C7 1.399(4) .
C3 C4 1.387(4) .
C3 C13 1.511(4) .
C4 C9 1.397(4) .
C7 C10 1.388(4) .
C7 H9 0.9500 .
C9 C10 1.376(4) .
C9 H11 0.9500 .
C10 H10 0.9500 .
C13 H5 0.9800 .
C13 H6 0.9800 .
C13 H7 0.9800 .
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
C17 C14 C15 C16 0.4(6) . .
C18 C11 C16 C15 -0.5(5) . .
C18 C11 C16 C16 177.9(3) . 2
C14 C15 C16 C11 0.3(5) . .
C14 C15 C16 C16 -178.2(3) . 2
C15 C14 C17 C18 -0.8(6) . .
C14 C17 C18 C11 0.5(6) . .
C16 C11 C18 C17 0.2(6) . .
C12 C2 C5 C6 -0.9(5) . .
C2 C2 C5 C6 178.5(2) 2 .
C8 N1 C6 C5 0.2(5) . .
C2 C5 C6 N1 0.4(5) . .
C6 N1 C8 C12 -0.2(5) . .
N1 C8 C12 C2 -0.3(5) . .
C5 C2 C12 C8 0.8(4) . .
C2 C2 C12 C8 -178.5(2) 2 .
C21 C19 C20 C23 1.9(5) . .
C19 C19 C20 C23 -178.0(4) 7 .
C20 C19 C21 C22 -0.8(5) . .
C19 C19 C21 C22 179.1(4) 7 .
C23 N2 C22 C21 0.6(5) . .
C19 C21 C22 N2 -0.5(6) . .
C22 N2 C23 C20 0.5(5) . .
C19 C20 C23 N2 -1.8(5) . .
O1 C1 C3 C4 179.6(3) . .
C7 C1 C3 C4 -0.4(5) . .
O1 C1 C3 C13 0.4(4) . .
C7 C1 C3 C13 -179.6(3) . .
C1 C3 C4 O2 180.0(3) . .
C13 C3 C4 O2 -0.8(4) . .
C1 C3 C4 C9 -0.7(5) . .
C13 C3 C4 C9 178.4(3) . .
O1 C1 C7 C10 -179.0(3) . .
C3 C1 C7 C10 1.0(5) . .
O2 C4 C9 C10 -179.5(3) . .
C3 C4 C9 C10 1.2(5) . .
C4 C9 C10 C7 -0.6(5) . .
C1 C7 C10 C9 -0.5(5) . .
