#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/36/2223678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223678
loop_
_publ_author_name
'Herrera-González, Ana María'
'López-Velázquez, Delia'
'Bernès, Sylvain'
_publ_section_title
;
 Diallyl 5-[(4-hexyloxyphenyl)iminomethyl]-m-phenylene
 dicarbonate
;
_journal_coeditor_code           CI2922
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2810
_journal_page_last               o2811
_journal_paper_doi               10.1107/S1600536809041142
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H31 N O7'
_chemical_formula_moiety         'C27 H31 N O7'
_chemical_formula_sum            'C27 H31 N O7'
_chemical_formula_weight         481.53
_chemical_melting_point          318
_chemical_name_systematic
;
Diallyl 5-[(4-hexyloxyphenyl)iminomethyl]-m-phenylene dicarbonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.756(11)
_cell_angle_beta                 103.368(12)
_cell_angle_gamma                101.092(12)
_cell_formula_units_Z            2
_cell_length_a                   8.6407(11)
_cell_length_b                   10.9711(14)
_cell_length_c                   15.014(2)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.53
_cell_volume                     1305.4(3)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae et al.,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2θ/ω
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8105
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0692P)²+0.1545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                3505
_reflns_number_total             5927
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2922.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223678
_cod_database_fobs_code          2223678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8795(2) 0.36570(18) 0.72744(13) 0.0647(4) Uani d . 1 . .
C C2 0.8794(2) 0.2444(2) 0.67888(14) 0.0715(5) Uani d . 1 . .
H H2A 0.9542 0.2323 0.6442 0.086 Uiso calc R 1 . .
C C3 0.7648(2) 0.14046(19) 0.68288(15) 0.0704(5) Uani d . 1 . .
C C4 0.6528(2) 0.15553(18) 0.73416(14) 0.0648(4) Uani d . 1 . .
H H4A 0.5769 0.0841 0.7361 0.078 Uiso calc R 1 . .
C C5 0.6560(2) 0.28065(17) 0.78313(12) 0.0602(4) Uani d . 1 . .
C C6 0.7713(2) 0.38578(18) 0.78032(13) 0.0645(4) Uani d . 1 . .
H H6A 0.7756 0.4691 0.8138 0.077 Uiso calc R 1 . .
C C7 0.5327(2) 0.30287(18) 0.83354(13) 0.0646(4) Uani d . 1 . .
H H7A 0.5447 0.3860 0.8706 0.078 Uiso calc R 1 . .
N N8 0.41161(18) 0.21453(14) 0.82888(11) 0.0642(4) Uani d . 1 . .
C C9 0.2901(2) 0.24258(16) 0.87404(12) 0.0593(4) Uani d . 1 . .
C C10 0.1795(2) 0.13913(17) 0.88151(14) 0.0692(5) Uani d . 1 . .
H H10A 0.1877 0.0558 0.8569 0.083 Uiso calc R 1 . .
C C11 0.0566(2) 0.15580(17) 0.92465(14) 0.0706(5) Uani d . 1 . .
H H11A -0.0160 0.0845 0.9292 0.085 Uiso calc R 1 . .
C C12 0.0425(2) 0.27938(16) 0.96082(12) 0.0606(4) Uani d . 1 . .
C C13 0.1498(2) 0.38393(17) 0.95118(14) 0.0667(5) Uani d . 1 . .
H H13A 0.1394 0.4671 0.9739 0.080 Uiso calc R 1 . .
C C14 0.2712(2) 0.36611(17) 0.90851(14) 0.0666(5) Uani d . 1 . .
H H14A 0.3419 0.4374 0.9025 0.080 Uiso calc R 1 . .
O O15 -0.07085(16) 0.30948(12) 1.00565(10) 0.0730(4) Uani d . 1 . .
C C16 -0.1880(2) 0.20872(17) 1.01915(14) 0.0683(5) Uani d . 1 . .
H H16A -0.1319 0.1589 1.0554 0.082 Uiso calc R 1 . .
H H16B -0.2565 0.1509 0.9581 0.082 Uiso calc R 1 . .
C C17 -0.2914(2) 0.27331(17) 1.07262(13) 0.0666(5) Uani d . 1 . .
H H17A -0.3449 0.3231 1.0352 0.080 Uiso calc R 1 . .
H H17B -0.2195 0.3333 1.1320 0.080 Uiso calc R 1 . .
C C18 -0.4212(2) 0.18124(18) 1.09486(16) 0.0740(5) Uani d . 1 . .
H H18A -0.3678 0.1338 1.1346 0.089 Uiso calc R 1 . .
H H18B -0.4912 0.1192 1.0359 0.089 Uiso calc R 1 . .
C C19 -0.5273(2) 0.24900(19) 1.14540(15) 0.0734(5) Uani d . 1 . .
H H19A -0.4567 0.3108 1.2043 0.088 Uiso calc R 1 . .
H H19B -0.5790 0.2972 1.1057 0.088 Uiso calc R 1 . .
C C20 -0.6588(3) 0.1610(2) 1.1682(2) 0.0974(7) Uani d . 1 . .
H H20A -0.6073 0.1144 1.2093 0.117 Uiso calc R 1 . .
H H20B -0.7283 0.0979 1.1095 0.117 Uiso calc R 1 . .
C C21 -0.7661(3) 0.2299(3) 1.2164(2) 0.1085(8) Uani d . 1 . .
H H21A -0.8454 0.1681 1.2302 0.163 Uiso calc R 1 . .
H H21B -0.8222 0.2728 1.1749 0.163 Uiso calc R 1 . .
H H21C -0.6986 0.2925 1.2747 0.163 Uiso calc R 1 . .
O O22 0.77632(17) 0.01980(14) 0.63440(13) 0.1008(5) Uani d . 1 A .
C C23 0.6461(3) -0.0735(2) 0.58199(16) 0.0801(6) Uani d D 1 . .
O O241 0.5208(7) -0.0956(6) 0.6034(6) 0.149(3) Uani d PD 0.564(9) A 1
O O251 0.6943(11) -0.1715(7) 0.5473(7) 0.102(3) Uani d PD 0.564(9) A 1
C C261 0.5708(9) -0.2733(8) 0.4693(6) 0.097(3) Uani d PD 0.564(9) A 1
H H26A 0.5233 -0.3415 0.4940 0.116 Uiso calc PR 0.564(9) A 1
H H26B 0.4832 -0.2380 0.4410 0.116 Uiso calc PR 0.564(9) A 1
C C271 0.6431(10) -0.3250(7) 0.3991(4) 0.094(2) Uani d PD 0.564(9) A 1
H H27A 0.6882 -0.2686 0.3684 0.113 Uiso calc PR 0.564(9) A 1
C C281 0.6523(11) -0.4432(6) 0.3737(7) 0.116(2) Uani d PD 0.564(9) A 1
H H28A 0.6088 -0.5031 0.4024 0.140 Uiso calc PR 0.564(9) A 1
H H28B 0.7024 -0.4683 0.3266 0.140 Uiso calc PR 0.564(9) A 1
O O242 0.5239(9) -0.0401(7) 0.5506(6) 0.130(3) Uani d PD 0.436(9) A 2
O O252 0.6795(12) -0.1657(9) 0.5220(9) 0.080(2) Uani d PD 0.436(9) A 2
C C262 0.5589(18) -0.2909(11) 0.4839(11) 0.122(5) Uani d PD 0.436(9) A 2
H H26C 0.5454 -0.3263 0.5362 0.147 Uiso calc PR 0.436(9) A 2
H H26D 0.4537 -0.2787 0.4529 0.147 Uiso calc PR 0.436(9) A 2
C C272 0.6050(10) -0.3823(10) 0.4167(7) 0.116(4) Uani d PD 0.436(9) A 2
H H27B 0.5567 -0.4687 0.4091 0.139 Uiso calc PR 0.436(9) A 2
C C282 0.7030(11) -0.3623(17) 0.3657(8) 0.126(4) Uani d PD 0.436(9) A 2
H H28C 0.7559 -0.2782 0.3695 0.151 Uiso calc PR 0.436(9) A 2
H H28D 0.7210 -0.4319 0.3249 0.151 Uiso calc PR 0.436(9) A 2
O O29 0.99760(15) 0.47296(13) 0.72656(10) 0.0782(4) Uani d . 1 B .
C C30 0.9509(3) 0.5274(2) 0.65583(16) 0.0760(5) Uani d D 1 . .
O O311 0.8370(8) 0.4836(9) 0.5878(5) 0.125(3) Uani d PD 0.665(9) B 3
O O321 1.0645(7) 0.6334(6) 0.6683(5) 0.0712(12) Uani d PD 0.665(9) B 3
C C331 1.0261(6) 0.6997(5) 0.5963(3) 0.0784(13) Uani d PD 0.665(9) B 3
H H33A 0.9295 0.7313 0.5994 0.094 Uiso calc PR 0.665(9) B 3
H H33B 1.0043 0.6416 0.5333 0.094 Uiso calc PR 0.665(9) B 3
C C341 1.1697(5) 0.8080(5) 0.6154(4) 0.0931(16) Uani d PD 0.665(9) B 3
H H34A 1.2729 0.7915 0.6231 0.112 Uiso calc PR 0.665(9) B 3
C C351 1.1595(16) 0.9217(10) 0.6217(10) 0.176(5) Uani d PD 0.665(9) B 3
H H35A 1.0575 0.9404 0.6142 0.212 Uiso calc PR 0.665(9) B 3
H H35B 1.2538 0.9874 0.6339 0.212 Uiso calc PR 0.665(9) B 3
O O312 0.8084(8) 0.5001(13) 0.6096(7) 0.074(2) Uani d PD 0.335(9) B 4
O O322 1.0978(15) 0.6155(15) 0.6718(12) 0.110(5) Uani d PD 0.335(9) B 4
C C332 1.122(2) 0.6920(11) 0.6036(9) 0.119(4) Uani d PD 0.335(9) B 4
H H33C 1.2353 0.7073 0.6024 0.143 Uiso calc PR 0.335(9) B 4
H H33D 1.0529 0.6423 0.5402 0.143 Uiso calc PR 0.335(9) B 4
C C342 1.081(2) 0.8163(11) 0.6282(10) 0.173(9) Uani d PD 0.335(9) B 4
H H34B 0.9841 0.8117 0.6459 0.207 Uiso calc PR 0.335(9) B 4
C C352 1.1533(14) 0.9284(7) 0.6298(11) 0.086(4) Uani d PD 0.335(9) B 4
H H35C 1.2511 0.9419 0.6132 0.103 Uiso calc PR 0.335(9) B 4
H H35D 1.1088 0.9975 0.6476 0.103 Uiso calc PR 0.335(9) B 4
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 -1 3
-2 1 2
0 -1 -3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 121.97(17) ?
C2 C1 O29 . . 119.21(16) ?
C6 C1 O29 . . 118.77(17) ?
C1 C2 C3 . . 118.05(17) ?
C1 C2 H2A . . 121.0 ?
C3 C2 H2A . . 121.0 ?
C2 C3 C4 . . 122.21(17) ?
C2 C3 O22 . . 114.62(16) ?
C4 C3 O22 . . 123.13(18) ?
C3 C4 C5 . . 118.46(17) ?
C3 C4 H4A . . 120.8 ?
C5 C4 H4A . . 120.8 ?
C6 C5 C4 . . 119.89(16) ?
C6 C5 C7 . . 119.33(16) ?
C4 C5 C7 . . 120.70(16) ?
C1 C6 C5 . . 119.40(17) ?
C1 C6 H6A . . 120.3 ?
C5 C6 H6A . . 120.3 ?
N8 C7 C5 . . 123.01(17) ?
N8 C7 H7A . . 118.5 ?
C5 C7 H7A . . 118.5 ?
C7 N8 C9 . . 120.81(15) ?
C10 C9 C14 . . 117.79(15) ?
C10 C9 N8 . . 117.22(15) ?
C14 C9 N8 . . 124.95(16) ?
C9 C10 C11 . . 121.88(16) ?
C9 C10 H10A . . 119.1 ?
C11 C10 H10A . . 119.1 ?
C12 C11 C10 . . 119.52(16) ?
C12 C11 H11A . . 120.2 ?
C10 C11 H11A . . 120.2 ?
O15 C12 C11 . . 125.58(16) ?
O15 C12 C13 . . 115.30(15) ?
C11 C12 C13 . . 119.12(15) ?
C14 C13 C12 . . 120.75(16) ?
C14 C13 H13A . . 119.6 ?
C12 C13 H13A . . 119.6 ?
C13 C14 C9 . . 120.87(16) ?
C13 C14 H14A . . 119.6 ?
C9 C14 H14A . . 119.6 ?
C12 O15 C16 . . 119.90(13) ?
O15 C16 C17 . . 106.86(14) ?
O15 C16 H16A . . 110.4 ?
C17 C16 H16A . . 110.4 ?
O15 C16 H16B . . 110.4 ?
C17 C16 H16B . . 110.4 ?
H16A C16 H16B . . 108.6 ?
C16 C17 C18 . . 114.36(15) ?
C16 C17 H17A . . 108.7 ?
C18 C17 H17A . . 108.7 ?
C16 C17 H17B . . 108.7 ?
C18 C17 H17B . . 108.7 ?
H17A C17 H17B . . 107.6 ?
C17 C18 C19 . . 113.01(16) ?
C17 C18 H18A . . 109.0 ?
C19 C18 H18A . . 109.0 ?
C17 C18 H18B . . 109.0 ?
C19 C18 H18B . . 109.0 ?
H18A C18 H18B . . 107.8 ?
C20 C19 C18 . . 114.79(17) ?
C20 C19 H19A . . 108.6 ?
C18 C19 H19A . . 108.6 ?
C20 C19 H19B . . 108.6 ?
C18 C19 H19B . . 108.6 ?
H19A C19 H19B . . 107.5 ?
C19 C20 C21 . . 114.1(2) ?
C19 C20 H20A . . 108.7 ?
C21 C20 H20A . . 108.7 ?
C19 C20 H20B . . 108.7 ?
C21 C20 H20B . . 108.7 ?
H20A C20 H20B . . 107.6 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 O22 C3 . . 122.43(15) ?
O241 C23 O251 . . 116.3(6) ?
O242 C23 O251 . . 129.8(5) ?
O241 C23 O22 . . 123.4(3) ?
O242 C23 O22 . . 116.0(4) ?
O251 C23 O22 . . 108.3(4) ?
O241 C23 O252 . . 119.5(5) ?
O242 C23 O252 . . 115.9(7) ?
O22 C23 O252 . . 113.6(5) ?
C23 O251 C261 . . 115.8(7) ?
C271 C261 O251 . . 110.4(7) ?
C271 C261 H26A . . 109.6 ?
O251 C261 H26A . . 109.6 ?
C271 C261 H26B . . 109.6 ?
O251 C261 H26B . . 109.6 ?
H26A C261 H26B . . 108.1 ?
C281 C271 C261 . . 126.2(11) ?
C281 C271 H27A . . 116.9 ?
C261 C271 H27A . . 116.9 ?
C271 C281 H28A . . 120.0 ?
C271 C281 H28B . . 120.0 ?
H28A C281 H28B . . 120.0 ?
C23 O252 C262 . . 117.8(8) ?
C272 C262 O252 . . 113.0(10) ?
C272 C262 H26C . . 109.0 ?
O252 C262 H26C . . 109.0 ?
C272 C262 H26D . . 109.0 ?
O252 C262 H26D . . 109.0 ?
H26C C262 H26D . . 107.8 ?
C282 C272 C262 . . 129.7(16) ?
C282 C272 H27B . . 115.1 ?
C262 C272 H27B . . 115.1 ?
C272 C282 H28C . . 120.0 ?
C272 C282 H28D . . 120.0 ?
H28C C282 H28D . . 120.0 ?
C30 O29 C1 . . 115.14(15) ?
O311 C30 O321 . . 123.3(5) ?
O312 C30 O321 . . 126.9(7) ?
O311 C30 O29 . . 127.1(5) ?
O312 C30 O29 . . 120.5(6) ?
O321 C30 O29 . . 109.2(3) ?
O311 C30 O322 . . 131.1(8) ?
O312 C30 O322 . . 140.5(9) ?
O29 C30 O322 . . 98.3(6) ?
C30 O321 C331 . . 113.6(4) ?
O321 C331 C341 . . 106.9(4) ?
O321 C331 H33A . . 110.3 ?
C341 C331 H33A . . 110.3 ?
O321 C331 H33B . . 110.3 ?
C341 C331 H33B . . 110.3 ?
H33A C331 H33B . . 108.6 ?
C351 C341 C331 . . 122.8(9) ?
C351 C341 H34A . . 118.6 ?
C331 C341 H34A . . 118.6 ?
C341 C351 H35A . . 120.0 ?
C341 C351 H35B . . 120.0 ?
H35A C351 H35B . . 120.0 ?
C30 O322 C332 . . 120.9(11) ?
C342 C332 O322 . . 112.6(11) ?
C342 C332 H33C . . 109.1 ?
O322 C332 H33C . . 109.1 ?
C342 C332 H33D . . 109.1 ?
O322 C332 H33D . . 109.1 ?
H33C C332 H33D . . 107.8 ?
C352 C342 C332 . . 131.7(15) ?
C352 C342 H34B . . 114.2 ?
C332 C342 H34B . . 114.2 ?
C342 C352 H35C . . 120.0 ?
C342 C352 H35D . . 120.0 ?
H35C C352 H35D . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.369(3) ?
C1 C6 . 1.378(2) ?
C1 O29 . 1.406(2) ?
C2 C3 . 1.381(3) ?
C2 H2A . 0.93 ?
C3 C4 . 1.381(3) ?
C3 O22 . 1.397(2) ?
C4 C5 . 1.399(2) ?
C4 H4A . 0.93 ?
C5 C6 . 1.387(2) ?
C5 C7 . 1.469(2) ?
C6 H6A . 0.93 ?
C7 N8 . 1.259(2) ?
C7 H7A . 0.93 ?
N8 C9 . 1.421(2) ?
C9 C10 . 1.379(2) ?
C9 C14 . 1.395(2) ?
C10 C11 . 1.387(2) ?
C10 H10A . 0.93 ?
C11 C12 . 1.384(2) ?
C11 H11A . 0.93 ?
C12 O15 . 1.361(2) ?
C12 C13 . 1.387(2) ?
C13 C14 . 1.373(2) ?
C13 H13A . 0.93 ?
C14 H14A . 0.93 ?
O15 C16 . 1.432(2) ?
C16 C17 . 1.506(2) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 C18 . 1.508(3) ?
C17 H17A . 0.97 ?
C17 H17B . 0.97 ?
C18 C19 . 1.518(3) ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C19 C20 . 1.498(3) ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C20 C21 . 1.514(3) ?
C20 H20A . 0.97 ?
C20 H20B . 0.97 ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
O22 C23 . 1.313(2) ?
C23 O241 . 1.195(4) ?
C23 O242 . 1.211(4) ?
C23 O251 . 1.275(6) ?
C23 O252 . 1.322(7) ?
O251 C261 . 1.464(7) ?
C261 C271 . 1.414(8) ?
C261 H26A . 0.97 ?
C261 H26B . 0.97 ?
C271 C281 . 1.291(7) ?
C271 H27A . 0.93 ?
C281 H28A . 0.93 ?
C281 H28B . 0.93 ?
O252 C262 . 1.458(9) ?
C262 C272 . 1.440(9) ?
C262 H26C . 0.97 ?
C262 H26D . 0.97 ?
C272 C282 . 1.287(9) ?
C272 H27B . 0.93 ?
C282 H28C . 0.93 ?
C282 H28D . 0.93 ?
O29 C30 . 1.350(3) ?
C30 O311 . 1.174(5) ?
C30 O312 . 1.208(6) ?
C30 O321 . 1.315(5) ?
C30 O322 . 1.374(9) ?
O321 C331 . 1.444(6) ?
C331 C341 . 1.467(5) ?
C331 H33A . 0.97 ?
C331 H33B . 0.97 ?
C341 C351 . 1.251(8) ?
C341 H34A . 0.93 ?
C351 H35A . 0.93 ?
C351 H35B . 0.93 ?
O322 C332 . 1.484(9) ?
C332 C342 . 1.463(10) ?
C332 H33C . 0.97 ?
C332 H33D . 0.97 ?
C342 C352 . 1.261(10) ?
C342 H34B . 0.93 ?
C352 H35C . 0.93 ?
C352 H35D . 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C13 H13A O15 2_567 0.93 2.60 3.511(2) 166 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.9(3) ?
O29 C1 C2 C3 . . . . 178.39(17) ?
C1 C2 C3 C4 . . . . -0.3(3) ?
C1 C2 C3 O22 . . . . -177.81(17) ?
C2 C3 C4 C5 . . . . 0.3(3) ?
O22 C3 C4 C5 . . . . 177.54(18) ?
C3 C4 C5 C6 . . . . -0.8(3) ?
C3 C4 C5 C7 . . . . 175.94(17) ?
C2 C1 C6 C5 . . . . -1.4(3) ?
O29 C1 C6 C5 . . . . -178.93(15) ?
C4 C5 C6 C1 . . . . 1.4(3) ?
C7 C5 C6 C1 . . . . -175.40(16) ?
C6 C5 C7 N8 . . . . 170.43(18) ?
C4 C5 C7 N8 . . . . -6.3(3) ?
C5 C7 N8 C9 . . . . -175.94(15) ?
C7 N8 C9 C10 . . . . -167.86(18) ?
C7 N8 C9 C14 . . . . 14.3(3) ?
C14 C9 C10 C11 . . . . -2.2(3) ?
N8 C9 C10 C11 . . . . 179.72(17) ?
C9 C10 C11 C12 . . . . 0.5(3) ?
C10 C11 C12 O15 . . . . -179.23(18) ?
C10 C11 C12 C13 . . . . 1.4(3) ?
O15 C12 C13 C14 . . . . 178.99(17) ?
C11 C12 C13 C14 . . . . -1.6(3) ?
C12 C13 C14 C9 . . . . -0.2(3) ?
C10 C9 C14 C13 . . . . 2.1(3) ?
N8 C9 C14 C13 . . . . 179.94(17) ?
C11 C12 O15 C16 . . . . 0.5(3) ?
C13 C12 O15 C16 . . . . 179.83(16) ?
C12 O15 C16 C17 . . . . 178.47(15) ?
O15 C16 C17 C18 . . . . -179.06(16) ?
C16 C17 C18 C19 . . . . -177.82(17) ?
C17 C18 C19 C20 . . . . 179.53(19) ?
C18 C19 C20 C21 . . . . -178.6(2) ?
C2 C3 O22 C23 . . . . -138.2(2) ?
C4 C3 O22 C23 . . . . 44.3(3) ?
C3 O22 C23 O241 . . . . -38.6(7) ?
C3 O22 C23 O242 . . . . 24.6(7) ?
C3 O22 C23 O251 . . . . -179.7(6) ?
C3 O22 C23 O252 . . . . 162.6(7) ?
O241 C23 O251 C261 . . . . 50.0(14) ?
O242 C23 O251 C261 . . . . -14.5(18) ?
O22 C23 O251 C261 . . . . -165.8(8) ?
O252 C23 O251 C261 . . . . -55(2) ?
C23 O251 C261 C271 . . . . 141.0(8) ?
O251 C261 C271 C281 . . . . 117.9(9) ?
O241 C23 O252 C262 . . . . 0.7(17) ?
O242 C23 O252 C262 . . . . -61.5(16) ?
O251 C23 O252 C262 . . . . 85(3) ?
O22 C23 O252 C262 . . . . 160.4(10) ?
C23 O252 C262 C272 . . . . 177.8(12) ?
O252 C262 C272 C282 . . . . -23(2) ?
C2 C1 O29 C30 . . . . 91.0(2) ?
C6 C1 O29 C30 . . . . -91.5(2) ?
C1 O29 C30 O311 . . . . -13.5(6) ?
C1 O29 C30 O312 . . . . 13.3(8) ?
C1 O29 C30 O321 . . . . 173.9(4) ?
C1 O29 C30 O322 . . . . -174.0(9) ?
O311 C30 O321 C331 . . . . 7.2(10) ?
O312 C30 O321 C331 . . . . -20.8(11) ?
O29 C30 O321 C331 . . . . -179.8(5) ?
O322 C30 O321 C331 . . . . 131(4) ?
C30 O321 C331 C341 . . . . -175.1(6) ?
O321 C331 C341 C351 . . . . -128.8(9) ?
O311 C30 O322 C332 . . . . 12(2) ?
O312 C30 O322 C332 . . . . -18(3) ?
O321 C30 O322 C332 . . . . -54(3) ?
O29 C30 O322 C332 . . . . 171.8(14) ?
C30 O322 C332 C342 . . . . 92(2) ?
O322 C332 C342 C352 . . . . 136.0(16) ?
