#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:04:14 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178932 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/61/4116121.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_4116121
loop_
_publ_author_name
'Leonard R. MacGillivray'
'Jennifer L. Reid'
'John A. Ripmeester'
_publ_section_title
;
 Supramolecular Control of Reactivity in the Solid State Using Linear
 Molecular Templates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7817
_journal_page_last               7818
_journal_paper_doi               10.1021/ja001239i
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C36 H32 N4 O4'
_chemical_formula_weight         584.65
_chemical_name_common            2(1a).3a
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.668(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3660(14)
_cell_length_b                   9.7488(13)
_cell_length_c                   14.273(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1469.8(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6251
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_obs          0.0635
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0690P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1585
_refine_ls_wR_factor_obs         0.1288
_reflns_number_observed          1113
_reflns_number_total             1927
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja001239i_2.cif
_cod_data_source_block           sad2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1469.7(3)
_cod_database_code               4116121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.5906(3) 0.1506(3) -0.0226(2) 0.0451(9) Uani 1 d .
H01 H 0.5262(22) 0.1780(33) -0.0127(19) 0.054 Uiso 1 calc R
O2 O 0.4362(3) 0.4661(3) -0.3017(2) 0.0540(10) Uani 1 d .
H02 H 0.3777(23) 0.4763(35) -0.2797(22) 0.065 Uiso 1 calc R
N1 N 0.3866(3) 0.2227(4) 0.0225(3) 0.0398(10) Uani 1 d .
N2 N -0.2359(3) 0.4717(4) 0.2407(3) 0.0403(10) Uani 1 d .
C1 C 0.5970(4) 0.2136(4) -0.1054(3) 0.0356(12) Uani 1 d .
C2 C 0.5078(4) 0.3087(4) -0.1618(3) 0.0328(11) Uani 1 d .
H2 H 0.4379(4) 0.3310(4) -0.1433(3) 0.039 Uiso 1 calc R
C3 C 0.5203(4) 0.3707(4) -0.2445(3) 0.0374(12) Uani 1 d .
C4 C 0.6226(4) 0.3399(5) -0.2715(3) 0.0431(13) Uani 1 d .
H4 H 0.6319(4) 0.3834(5) -0.3279(3) 0.052 Uiso 1 calc R
C5 C 0.7110(4) 0.2453(5) -0.2152(4) 0.0449(13) Uani 1 d .
H5 H 0.7808(4) 0.2233(5) -0.2338(4) 0.054 Uiso 1 calc R
C6 C 0.6996(4) 0.1818(5) -0.1322(3) 0.0402(12) Uani 1 d .
H6 H 0.7612(4) 0.1172(5) -0.0939(3) 0.048 Uiso 1 calc R
C7 C 0.3805(4) 0.3404(5) 0.0679(3) 0.0436(13) Uani 1 d .
H7 H 0.4571(4) 0.3888(5) 0.1017(3) 0.052 Uiso 1 calc R
C8 C 0.2693(4) 0.3958(5) 0.0688(3) 0.0394(12) Uani 1 d .
H8 H 0.2707(4) 0.4799(5) 0.1028(3) 0.047 Uiso 1 calc R
C9 C 0.1556(4) 0.3288(4) 0.0201(3) 0.0315(11) Uani 1 d .
C10 C 0.1626(4) 0.2053(4) -0.0245(3) 0.0405(12) Uani 1 d .
H10 H 0.0878(4) 0.1537(4) -0.0576(3) 0.049 Uiso 1 calc R
C11 C 0.2765(5) 0.1569(5) -0.0215(3) 0.0423(12) Uani 1 d .
H11 H 0.2778(5) 0.0710(5) -0.0525(3) 0.051 Uiso 1 calc R
C12 C 0.0295(4) 0.3910(4) 0.0066(3) 0.0343(11) Uani 1 d .
H12 H -0.0351(4) 0.3174(4) -0.0023(3) 0.041 Uiso 1 calc R
C13 C 0.0213(4) 0.4989(4) 0.0827(3) 0.0331(11) Uani 1 d .
H13 H 0.1082(4) 0.5246(4) 0.1298(3) 0.040 Uiso 1 calc R
C14 C -0.0637(4) 0.4764(4) 0.1406(3) 0.0316(11) Uani 1 d .
C15 C -0.0454(4) 0.5536(4) 0.2264(3) 0.0420(12) Uani 1 d .
H15 H 0.0275(4) 0.6101(4) 0.2536(3) 0.050 Uiso 1 calc R
C16 C -0.1322(4) 0.5488(5) 0.2720(3) 0.0444(13) Uani 1 d .
H16 H -0.1172(4) 0.6043(5) 0.3299(3) 0.053 Uiso 1 calc R
C17 C -0.2497(4) 0.3918(5) 0.1611(4) 0.0427(12) Uani 1 d .
H17 H -0.3209(4) 0.3323(5) 0.1380(4) 0.051 Uiso 1 calc R
C18 C -0.1675(4) 0.3903(5) 0.1106(3) 0.0380(12) Uani 1 d .
H18 H -0.1821(4) 0.3300(5) 0.0551(3) 0.046 Uiso 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
C7 N1 C11 115.7(4) .
C16 N2 C17 115.2(4) .
O1 C1 C6 117.3(4) .
O1 C1 C2 122.9(4) .
C6 C1 C2 119.8(4) .
C3 C2 C1 120.2(4) .
O2 C3 C2 122.6(4) .
O2 C3 C4 117.1(4) .
C2 C3 C4 120.3(4) .
C5 C4 C3 119.2(4) .
C4 C5 C6 121.2(4) .
C5 C6 C1 119.3(4) .
N1 C7 C8 123.7(4) .
C7 C8 C9 120.0(4) .
C10 C9 C8 116.2(4) .
C10 C9 C12 120.5(4) .
C8 C9 C12 123.0(4) .
C11 C10 C9 120.2(4) .
N1 C11 C10 124.2(4) .
C9 C12 C13 119.2(4) .
C9 C12 C13 114.8(3) 3_565
C13 C12 C13 90.3(3) 3_565
C14 C13 C12 120.5(4) .
C14 C13 C12 114.8(3) 3_565
C12 C13 C12 89.7(3) 3_565
C18 C14 C15 115.8(4) .
C18 C14 C13 124.6(4) .
C15 C14 C13 119.3(4) .
C16 C15 C14 120.1(4) .
N2 C16 C15 124.5(4) .
N2 C17 C18 124.2(4) .
C17 C18 C14 120.0(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.357(5) .
O2 C3 1.366(5) .
N1 C7 1.332(5) .
N1 C11 1.339(5) .
N2 C16 1.329(5) .
N2 C17 1.338(5) .
C1 C6 1.389(6) .
C1 C2 1.390(6) .
C2 C3 1.381(6) .
C3 C4 1.386(5) .
C4 C5 1.382(6) .
C5 C6 1.385(6) .
C7 C8 1.379(5) .
C8 C9 1.384(5) .
C9 C10 1.379(5) .
C9 C12 1.502(5) .
C10 C11 1.364(6) .
C12 C13 1.539(6) .
C12 C13 1.602(5) 3_565
C13 C14 1.501(5) .
C13 C12 1.602(5) 3_565
C14 C18 1.382(5) .
C14 C15 1.387(6) .
C15 C16 1.368(6) .
C17 C18 1.375(5) .
