#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/52/7105248.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_7105248
loop_
_publ_author_name
'Zhang, Jiahui'
'Wu, Xiangxiang'
'Yamato, Kazuhiro'
'Liu, Futao'
'Su, Tianyi'
'Zheng, Chong'
'He, Lan'
'Gong, Bing'
_publ_section_title
;
 A hydrogen bonding motif for forming extended assemblies.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1062
_journal_page_last               1064
_journal_paper_doi               10.1039/b924008j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C21 H26 N4 O5'
_chemical_formula_weight         414.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.834(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7983(3)
_cell_length_b                   7.5207(2)
_cell_length_c                   21.2520(5)
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.20
_cell_volume                     2150.29(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10982
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0527
_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)+(0.0861P)²+0.4508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                3372
_reflns_number_total             4942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924008j.txt
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7105248
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58970(17) 1.0557(3) 0.08451(12) 0.0698(6) Uani 1 1 d . . .
H1A H 0.6592 1.0499 0.0844 0.105 Uiso 1 1 calc R . .
H1B H 0.5772 1.1590 0.1081 0.105 Uiso 1 1 calc R . .
H1C H 0.5515 1.0630 0.0409 0.105 Uiso 1 1 calc R . .
N1 N 0.46377(11) 0.8831(2) 0.12022(8) 0.0505(4) Uani 1 1 d D . .
H24 H 0.4238(15) 0.978(2) 0.1034(11) 0.076 Uiso 1 1 d D . .
O1 O 0.62065(10) 0.7747(2) 0.13657(8) 0.0696(4) Uani 1 1 d . . .
O1W O 0.17319(16) 1.3060(3) 0.3485(2) 0.1552(13) Uani 1 1 d D . .
H1WA H 0.2367(9) 1.302(7) 0.353(3) 0.233 Uiso 1 1 d D . .
H1WB H 0.157(4) 1.417(2) 0.343(3) 0.233 Uiso 1 1 d D . .
C2 C 0.56027(14) 0.8917(3) 0.11609(9) 0.0505(5) Uani 1 1 d . . .
N2 N 0.17900(11) 0.8574(2) 0.25414(8) 0.0471(4) Uani 1 1 d . . .
O2 O 0.11397(10) 0.6162(2) 0.19914(8) 0.0644(4) Uani 1 1 d . . .
C3 C 0.41987(13) 0.7518(2) 0.15261(8) 0.0435(4) Uani 1 1 d . . .
N3 N -0.02429(12) 0.7813(2) 0.33512(8) 0.0520(4) Uani 1 1 d D . .
H23 H -0.0626(15) 0.878(2) 0.3189(11) 0.078 Uiso 1 1 d D . .
O3 O 0.13087(10) 0.6672(2) 0.35318(7) 0.0611(4) Uani 1 1 d . . .
C4 C 0.33086(12) 0.7951(2) 0.16919(8) 0.0425(4) Uani 1 1 d . . .
H4A H 0.3028 0.9067 0.1587 0.051 Uiso 1 1 calc R . .
N4 N -0.26845(14) 0.9133(2) 0.49236(9) 0.0607(5) Uani 1 1 d . . .
O4 O -0.36038(11) 0.6818(2) 0.44709(9) 0.0746(5) Uani 1 1 d . . .
C5 C 0.28352(13) 0.6737(2) 0.20124(8) 0.0420(4) Uani 1 1 d . . .
C6 C 0.32444(14) 0.5069(3) 0.21640(9) 0.0511(5) Uani 1 1 d . . .
H6A H 0.2930 0.4247 0.2378 0.061 Uiso 1 1 calc R . .
C7 C 0.41267(15) 0.4638(3) 0.19938(11) 0.0604(5) Uani 1 1 d . . .
H7A H 0.4404 0.3519 0.2096 0.073 Uiso 1 1 calc R . .
C8 C 0.45998(15) 0.5838(3) 0.16761(10) 0.0559(5) Uani 1 1 d . . .
H8A H 0.5189 0.5523 0.1562 0.067 Uiso 1 1 calc R . .
C9 C 0.18566(13) 0.7141(2) 0.21817(9) 0.0438(4) Uani 1 1 d . . .
C10 C 0.08408(14) 0.8903(3) 0.27105(10) 0.0521(5) Uani 1 1 d . . .
H10A H 0.0310 0.8744 0.2330 0.063 Uiso 1 1 calc R . .
H10B H 0.0820 1.0126 0.2853 0.063 Uiso 1 1 calc R . .
C11 C 0.06696(13) 0.7669(2) 0.32398(8) 0.0428(4) Uani 1 1 d . . .
C12 C -0.06676(13) 0.6837(2) 0.37943(8) 0.0440(4) Uani 1 1 d . . .
C13 C -0.14273(13) 0.7650(2) 0.40175(9) 0.0459(4) Uani 1 1 d . . .
H13A H -0.1613 0.8807 0.3891 0.055 Uiso 1 1 calc R . .
C14 C -0.19127(13) 0.6757(2) 0.44276(8) 0.0439(4) Uani 1 1 d . . .
C15 C -0.16331(15) 0.5036(3) 0.46178(9) 0.0511(5) Uani 1 1 d . . .
H15A H -0.1957 0.4421 0.4891 0.061 Uiso 1 1 calc R . .
C16 C -0.08702(15) 0.4243(3) 0.43978(10) 0.0541(5) Uani 1 1 d . . .
H16A H -0.0679 0.3092 0.4529 0.065 Uiso 1 1 calc R . .
C17 C -0.03842(14) 0.5115(3) 0.39882(9) 0.0493(4) Uani 1 1 d . . .
H17A H 0.0127 0.4557 0.3843 0.059 Uiso 1 1 calc R . .
C18 C -0.27940(14) 0.7569(3) 0.46151(9) 0.0489(4) Uani 1 1 d . . .
C19 C -0.1726(2) 0.9901(4) 0.52258(15) 0.0976(10) Uani 1 1 d . . .
H19A H -0.1205 0.9233 0.5102 0.146 Uiso 1 1 calc R . .
H19B H -0.1639 0.9864 0.5687 0.146 Uiso 1 1 calc R . .
H19C H -0.1700 1.1113 0.5088 0.146 Uiso 1 1 calc R . .
C20 C -0.3560(2) 0.9987(4) 0.50667(13) 0.0855(8) Uani 1 1 d . . .
H20A H -0.4147 0.9380 0.4841 0.128 Uiso 1 1 calc R . .
H20B H -0.3585 1.1206 0.4930 0.128 Uiso 1 1 calc R . .
H20C H -0.3524 0.9936 0.5523 0.128 Uiso 1 1 calc R . .
C21 C 0.26371(17) 0.9609(3) 0.28842(11) 0.0681(6) Uani 1 1 d . . .
H21A H 0.3220 0.9272 0.2737 0.102 Uiso 1 1 calc R . .
H21B H 0.2741 0.9384 0.3339 0.102 Uiso 1 1 calc R . .
H21C H 0.2508 1.0852 0.2803 0.102 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C3 126.74(16) . . ?
C2 N1 H24 116.6(15) . . ?
C3 N1 H24 116.4(15) . . ?
H1WA O1W H1WB 106(2) . . ?
O1 C2 N1 122.94(18) . . ?
O1 C2 C1 121.27(17) . . ?
N1 C2 C1 115.79(18) . . ?
C9 N2 C10 117.30(15) . . ?
C9 N2 C21 124.55(16) . . ?
C10 N2 C21 116.87(16) . . ?
C8 C3 C4 119.01(17) . . ?
C8 C3 N1 123.73(16) . . ?
C4 C3 N1 117.26(16) . . ?
C11 N3 C12 128.31(16) . . ?
C11 N3 H23 118.8(15) . . ?
C12 N3 H23 111.8(15) . . ?
C5 C4 C3 120.64(17) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C18 N4 C19 123.88(19) . . ?
C18 N4 C20 118.7(2) . . ?
C19 N4 C20 116.5(2) . . ?
C6 C5 C4 119.94(16) . . ?
C6 C5 C9 117.96(16) . . ?
C4 C5 C9 122.05(16) . . ?
C7 C6 C5 119.26(17) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C8 C7 C6 121.03(18) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C3 120.12(18) . . ?
C7 C8 H8A 119.9 . . ?
C3 C8 H8A 119.9 . . ?
O2 C9 N2 121.29(16) . . ?
O2 C9 C5 120.07(16) . . ?
N2 C9 C5 118.63(15) . . ?
N2 C10 C11 112.11(15) . . ?
N2 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O3 C11 N3 124.33(17) . . ?
O3 C11 C10 122.72(15) . . ?
N3 C11 C10 112.95(15) . . ?
C13 C12 C17 119.66(16) . . ?
C13 C12 N3 117.02(16) . . ?
C17 C12 N3 123.28(16) . . ?
C12 C13 C14 120.64(17) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C15 C14 C13 119.64(17) . . ?
C15 C14 C18 119.69(16) . . ?
C13 C14 C18 120.42(17) . . ?
C16 C15 C14 119.30(17) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C17 C16 C15 121.62(18) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C12 119.13(17) . . ?
C16 C17 H17A 120.4 . . ?
C12 C17 H17A 120.4 . . ?
O4 C18 N4 121.56(18) . . ?
O4 C18 C14 119.71(18) . . ?
N4 C18 C14 118.71(17) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.503(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C2 1.355(2) . ?
N1 C3 1.414(2) . ?
N1 H24 0.924(10) . ?
O1 C2 1.223(2) . ?
O1W H1WA 0.861(10) . ?
O1W H1WB 0.866(10) . ?
N2 C9 1.337(2) . ?
N2 C10 1.454(2) . ?
N2 C21 1.457(3) . ?
O2 C9 1.227(2) . ?
C3 C8 1.388(3) . ?
C3 C4 1.390(2) . ?
N3 C11 1.336(2) . ?
N3 C12 1.419(2) . ?
N3 H23 0.921(10) . ?
O3 C11 1.217(2) . ?
C4 C5 1.386(2) . ?
C4 H4A 0.9300 . ?
N4 C18 1.339(3) . ?
N4 C19 1.456(3) . ?
N4 C20 1.459(3) . ?
O4 C18 1.229(2) . ?
C5 C6 1.384(3) . ?
C5 C9 1.504(2) . ?
C6 C7 1.383(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.376(3) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C10 C11 1.517(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.385(2) . ?
C12 C17 1.389(3) . ?
C13 C14 1.385(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.385(3) . ?
C14 C18 1.492(3) . ?
C15 C16 1.379(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653175
