#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:43:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179593 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/57/4505714.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_4505714
loop_
_publ_author_name
'Feng, Zheng'
'Fan, Ailong'
'Valiyaveettil, Suresh'
'Vittal, Jagadese J.'
_publ_section_title
;
 Interplay of Weak Interactions and Structural Features in the Solid State
 Self-Assembly of Symmetric Diamides
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              555
_journal_paper_doi               10.1021/cg034045y
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C52 H72 N2 O4'
_chemical_formula_weight         789.12
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.197(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1229(5)
_cell_length_b                   13.001(1)
_cell_length_c                   29.596(2)
_cell_measurement_reflns_used    3366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     2354.2(3)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_method       '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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11020
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.2674
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular shape, cut'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0048(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0818
_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)+(0.0411P)²+1.3525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                2599
_reflns_number_total             4058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034045ysi20030326_110532.cif
_cod_data_source_block           99149
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2354.3(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4505714
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.0080(4) 0.88100(19) 0.20454(7) 0.0764(7) Uani 1 1 d .
O2 O 0.5327(4) 0.69857(17) 0.24231(7) 0.0738(7) Uani 1 1 d .
N1 N 0.3607(4) 0.84878(18) 0.19039(7) 0.0552(7) Uani 1 1 d .
H1 H 0.4784 0.8207 0.2013 0.048(8) Uiso 1 1 calc R
C1 C 0.3740(6) 0.7161(2) 0.27249(10) 0.0629(9) Uani 1 1 d .
C2 C 0.3702(7) 0.6659(3) 0.31399(11) 0.0814(11) Uani 1 1 d .
H2 H 0.4783 0.6183 0.3219 0.098 Uiso 1 1 calc R
C3 C 0.2077(8) 0.6864(3) 0.34309(12) 0.0932(13) Uani 1 1 d .
H3 H 0.2078 0.6530 0.3709 0.112 Uiso 1 1 calc R
C4 C 0.0454(7) 0.7550(3) 0.33215(12) 0.0890(12) Uani 1 1 d .
H4 H -0.0634 0.7689 0.3524 0.107 Uiso 1 1 calc R
C5 C 0.0450(6) 0.8037(3) 0.29043(11) 0.0748(10) Uani 1 1 d .
H5 H -0.0670 0.8493 0.2826 0.090 Uiso 1 1 calc R
C6 C 0.2087(5) 0.7855(2) 0.26023(9) 0.0560(8) Uani 1 1 d .
C7 C 0.1829(6) 0.8425(2) 0.21574(9) 0.0544(8) Uani 1 1 d .
C8 C 0.3738(5) 0.8967(2) 0.14760(9) 0.0479(7) Uani 1 1 d .
C9 C 0.1992(5) 0.9031(2) 0.11706(9) 0.0579(8) Uani 1 1 d .
H9 H 0.0637 0.8770 0.1244 0.069 Uiso 1 1 calc R
C10 C 0.2261(5) 0.9487(2) 0.07524(9) 0.0602(9) Uani 1 1 d .
H10 H 0.1066 0.9530 0.0550 0.072 Uiso 1 1 calc R
C11 C 0.4240(5) 0.9878(2) 0.06277(9) 0.0553(8) Uani 1 1 d .
C12 C 0.5964(5) 0.9808(3) 0.09391(10) 0.0647(9) Uani 1 1 d .
H12 H 0.7319 1.0069 0.0865 0.078 Uiso 1 1 calc R
C13 C 0.5737(5) 0.9358(2) 0.13603(10) 0.0602(8) Uani 1 1 d .
H13 H 0.6929 0.9319 0.1564 0.072 Uiso 1 1 calc R
C14 C 0.4506(6) 1.0358(3) 0.01669(9) 0.0692(10) Uani 1 1 d .
H14A H 0.3085 1.0581 0.0048 0.083 Uiso 1 1 calc R
H14B H 0.5425 1.0963 0.0201 0.083 Uiso 1 1 calc R
C15 C 0.6775(6) 0.6120(3) 0.24789(12) 0.0758(10) Uani 1 1 d .
H15A H 0.5950 0.5498 0.2534 0.091 Uiso 1 1 calc R
H15B H 0.7796 0.6231 0.2733 0.091 Uiso 1 1 calc R
C16 C 0.7976(6) 0.6025(3) 0.20487(12) 0.0759(10) Uani 1 1 d .
H16A H 0.8688 0.6673 0.1987 0.091 Uiso 1 1 calc R
H16B H 0.6931 0.5888 0.1801 0.091 Uiso 1 1 calc R
C17 C 0.9667(6) 0.5181(3) 0.20670(14) 0.0918(12) Uani 1 1 d .
H17A H 0.9001 0.4554 0.2174 0.110 Uiso 1 1 calc R
H17B H 1.0833 0.5369 0.2282 0.110 Uiso 1 1 calc R
C18 C 1.0641(7) 0.4976(3) 0.16060(15) 0.0988(13) Uani 1 1 d .
H18A H 1.1572 0.4373 0.1631 0.119 Uiso 1 1 calc R
H18B H 0.9460 0.4819 0.1389 0.119 Uiso 1 1 calc R
C19 C 1.1952(6) 0.5852(3) 0.14259(13) 0.0893(12) Uani 1 1 d .
H19A H 1.2925 0.6109 0.1666 0.107 Uiso 1 1 calc R
H19B H 1.0964 0.6405 0.1337 0.107 Uiso 1 1 calc R
C20 C 1.3301(7) 0.5564(3) 0.10243(14) 0.0946(13) Uani 1 1 d .
H20A H 1.4237 0.4988 0.1109 0.114 Uiso 1 1 calc R
H20B H 1.2320 0.5337 0.0779 0.114 Uiso 1 1 calc R
C21 C 1.4704(7) 0.6425(3) 0.08544(13) 0.0907(12) Uani 1 1 d .
H21A H 1.3760 0.6981 0.0749 0.109 Uiso 1 1 calc R
H21B H 1.5610 0.6686 0.1105 0.109 Uiso 1 1 calc R
C22 C 1.6156(7) 0.6121(3) 0.04785(14) 0.0995(13) Uani 1 1 d .
H22A H 1.7062 0.5549 0.0582 0.119 Uiso 1 1 calc R
H22B H 1.5241 0.5877 0.0226 0.119 Uiso 1 1 calc R
C23 C 1.7619(8) 0.6953(3) 0.03112(13) 0.1001(13) Uani 1 1 d .
H23A H 1.6718 0.7540 0.0225 0.120 Uiso 1 1 calc R
H23B H 1.8589 0.7168 0.0560 0.120 Uiso 1 1 calc R
C24 C 1.8984(8) 0.6677(4) -0.00804(15) 0.1096(15) Uani 1 1 d .
H24A H 1.9883 0.6090 0.0008 0.131 Uiso 1 1 calc R
H24B H 1.8009 0.6456 -0.0328 0.131 Uiso 1 1 calc R
C25 C 2.0420(9) 0.7475(4) -0.02526(15) 0.1227(17) Uani 1 1 d .
H25A H 2.1392 0.7702 -0.0006 0.147 Uiso 1 1 calc R
H25B H 1.9525 0.8059 -0.0346 0.147 Uiso 1 1 calc R
C26 C 2.1782(9) 0.7173(4) -0.06405(15) 0.1337(19) Uani 1 1 d .
H26A H 2.2627 0.7753 -0.0732 0.201 Uiso 1 1 calc R
H26B H 2.0846 0.6949 -0.0889 0.201 Uiso 1 1 calc R
H26C H 2.2746 0.6623 -0.0549 0.201 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_1
C1 O2 C15 120.5(2) .
C7 N1 C8 126.8(3) .
O2 C1 C2 122.4(3) .
O2 C1 C6 117.8(3) .
C2 C1 C6 119.8(3) .
C3 C2 C1 120.1(4) .
C4 C3 C2 121.3(4) .
C3 C4 C5 119.0(4) .
C4 C5 C6 121.3(4) .
C5 C6 C1 118.5(3) .
C5 C6 C7 115.0(3) .
C1 C6 C7 126.4(3) .
O1 C7 N1 123.0(3) .
O1 C7 C6 120.0(3) .
N1 C7 C6 117.0(3) .
C9 C8 C13 119.3(3) .
C9 C8 N1 123.0(3) .
C13 C8 N1 117.7(3) .
C8 C9 C10 119.7(3) .
C11 C10 C9 122.2(3) .
C10 C11 C12 117.1(3) .
C10 C11 C14 121.3(3) .
C12 C11 C14 121.6(3) .
C11 C12 C13 121.9(3) .
C8 C13 C12 119.9(3) .
C14 C14 C11 113.4(3) 3_675
O2 C15 C16 106.7(3) .
C15 C16 C17 112.8(3) .
C16 C17 C18 112.6(3) .
C19 C18 C17 114.5(3) .
C18 C19 C20 113.9(3) .
C21 C20 C19 114.3(3) .
C22 C21 C20 114.3(3) .
C23 C22 C21 115.6(4) .
C24 C23 C22 116.1(4) .
C25 C24 C23 117.4(4) .
C24 C25 C26 116.1(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.217(3) .
O2 C1 1.364(4) .
O2 C15 1.438(4) .
N1 C7 1.348(4) .
N1 C8 1.417(3) .
C1 C2 1.392(4) .
C1 C6 1.393(4) .
C2 C3 1.367(5) .
C3 C4 1.365(5) .
C4 C5 1.388(5) .
C5 C6 1.388(4) .
C6 C7 1.514(4) .
C8 C9 1.376(4) .
C8 C13 1.380(4) .
C9 C10 1.388(4) .
C10 C11 1.377(4) .
C11 C12 1.378(4) .
C11 C14 1.514(4) .
C12 C13 1.389(4) .
C14 C14 1.502(6) 3_675
C15 C16 1.499(4) .
C16 C17 1.508(5) .
C17 C18 1.533(5) .
C18 C19 1.503(5) .
C19 C20 1.520(5) .
C20 C21 1.509(5) .
C21 C22 1.504(5) .
C22 C23 1.501(5) .
C23 C24 1.498(5) .
C24 C25 1.464(6) .
C25 C26 1.497(5) .
