#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214763.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_7214763
loop_
_publ_author_name
'Riisiö, Antti'
'Hänninen, Mikko M.'
'Sillanpää, Reijo'
_publ_section_title
;
 Alkyl and diether bridged
 N,N,N′,N′-tetra(2-hydroxybenzyl)diamines: effects of
 hydrogen bonding on structure and solubility
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7258
_journal_paper_doi               10.1039/c2ce26027a
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H80 N2 O6'
_chemical_formula_sum            'C54 H80 N2 O6'
_chemical_formula_weight         853.2
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-06-05T13:58:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.334(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9930(5)
_cell_length_b                   17.1820(6)
_cell_length_c                   20.2780(5)
_cell_measurement_reflns_used    5852
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     5061.2(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.539508E-1
_diffrn_orient_matrix_UB_12      0.357539E-1
_diffrn_orient_matrix_UB_13      -0.150133E-1
_diffrn_orient_matrix_UB_21      0.284487E-1
_diffrn_orient_matrix_UB_22      0.225427E-1
_diffrn_orient_matrix_UB_23      -0.354659E-1
_diffrn_orient_matrix_UB_31      -0.32148E-1
_diffrn_orient_matrix_UB_32      -0.400536E-1
_diffrn_orient_matrix_UB_33      -0.333624E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24591
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.18
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+3.1474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                2821
_reflns_number_total             4463
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce26027a.txt
_cod_data_source_block           H4L5_5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214763
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.65834(15) 0.23544(12) 0.25681(10) 0.0283(5) Uani 1 1 d . . .
C2 C 0.72455(14) 0.27960(12) 0.30327(10) 0.0273(5) Uani 1 1 d . . .
C3 C 0.71882(16) 0.36028(13) 0.29470(10) 0.0327(5) Uani 1 1 d . . .
H3 H 0.7632 0.3916 0.3246 0.039 Uiso 1 1 calc R . .
C4 C 0.65158(17) 0.39742(13) 0.24464(11) 0.0369(6) Uani 1 1 d . . .
C5 C 0.58822(16) 0.35130(13) 0.20078(11) 0.0348(6) Uani 1 1 d . . .
H5 H 0.5419 0.3754 0.1663 0.042 Uiso 1 1 calc R . .
C6 C 0.59019(15) 0.27073(13) 0.20547(10) 0.0302(5) Uani 1 1 d . . .
C7 C 0.52015(15) 0.22196(14) 0.15728(10) 0.0347(6) Uani 1 1 d . B .
H7A H 0.4906 0.1863 0.1838 0.042 Uiso 1 1 calc R . .
H7B H 0.4718 0.2563 0.1301 0.042 Uiso 1 1 calc R . .
C9 C 0.58771(15) 0.22868(13) 0.06107(10) 0.0310(5) Uani 1 1 d . B .
H9A H 0.6281 0.2699 0.0865 0.037 Uiso 1 1 calc R . .
H9B H 0.5315 0.2541 0.0335 0.037 Uiso 1 1 calc R . .
C10 C 0.63686(14) 0.18888(12) 0.01384(10) 0.0278(5) Uani 1 1 d . . .
C11 C 0.61617(15) 0.20973(13) -0.05446(10) 0.0303(5) Uani 1 1 d . . .
H11 H 0.5687 0.2465 -0.0711 0.036 Uiso 1 1 calc R . .
C12 C 0.66333(16) 0.17804(13) -0.09882(11) 0.0331(6) Uani 1 1 d . . .
C13 C 0.73039(16) 0.12290(13) -0.07330(11) 0.0325(5) Uani 1 1 d . . .
H13 H 0.7622 0.1003 -0.1036 0.039 Uiso 1 1 calc R . .
C14 C 0.75378(15) 0.09865(12) -0.00543(11) 0.0299(5) Uani 1 1 d . . .
C15 C 0.70647(14) 0.13454(13) 0.03836(10) 0.0278(5) Uani 1 1 d . . .
C16 C 0.49823(17) 0.11278(14) 0.07755(11) 0.0396(6) Uani 1 1 d . B .
H16A H 0.5037 0.1057 0.0303 0.048 Uiso 1 1 calc R . .
H16B H 0.434 0.1281 0.0757 0.048 Uiso 1 1 calc R . .
C17 C 0.5192(2) 0.03736(16) 0.11523(12) 0.0539(7) Uani 1 1 d . . .
H17A H 0.4756 -0.0036 0.093 0.065 Uiso 1 1 calc R A 1
H17B H 0.5826 0.0201 0.1164 0.065 Uiso 1 1 calc R A 1
C20 C 0.79803(15) 0.24209(13) 0.36069(10) 0.0316(5) Uani 1 1 d . . .
C21 C 0.85956(17) 0.18708(14) 0.33190(12) 0.0414(6) Uani 1 1 d . . .
H21A H 0.8212 0.1487 0.302 0.062 Uiso 1 1 calc R . .
H21B H 0.9022 0.1602 0.3694 0.062 Uiso 1 1 calc R . .
H21C H 0.8947 0.2172 0.3059 0.062 Uiso 1 1 calc R . .
C22 C 0.75080(18) 0.19719(16) 0.40850(12) 0.0477(7) Uani 1 1 d . . .
H22A H 0.7122 0.233 0.427 0.072 Uiso 1 1 calc R . .
H22B H 0.7977 0.1744 0.4459 0.072 Uiso 1 1 calc R . .
H22C H 0.7124 0.1557 0.383 0.072 Uiso 1 1 calc R . .
C23 C 0.86122(17) 0.30287(15) 0.40426(12) 0.0477(7) Uani 1 1 d . . .
H23A H 0.8932 0.3323 0.3757 0.072 Uiso 1 1 calc R . .
H23B H 0.9065 0.2766 0.4406 0.072 Uiso 1 1 calc R . .
H23C H 0.8243 0.3385 0.4244 0.072 Uiso 1 1 calc R . .
C24 C 0.6502(2) 0.48534(14) 0.23896(13) 0.0606(8) Uani 1 1 d . . .
H24A H 0.6601 0.5083 0.2844 0.091 Uiso 1 1 calc R . .
H24B H 0.5905 0.5023 0.2107 0.091 Uiso 1 1 calc R . .
H24C H 0.6992 0.5024 0.218 0.091 Uiso 1 1 calc R . .
C25 C 0.82708(16) 0.03571(13) 0.02037(11) 0.0364(6) Uani 1 1 d . . .
C26 C 0.86811(19) 0.00460(15) -0.03671(13) 0.0481(7) Uani 1 1 d . . .
H26A H 0.819 -0.0178 -0.0729 0.072 Uiso 1 1 calc R . .
H26B H 0.9139 -0.0356 -0.0184 0.072 Uiso 1 1 calc R . .
H26C H 0.8976 0.0473 -0.0553 0.072 Uiso 1 1 calc R . .
C27 C 0.78154(19) -0.03376(14) 0.04739(13) 0.0485(7) Uani 1 1 d . . .
H27A H 0.7557 -0.0163 0.0848 0.073 Uiso 1 1 calc R . .
H27B H 0.8277 -0.0742 0.0639 0.073 Uiso 1 1 calc R . .
H27C H 0.7323 -0.0549 0.0106 0.073 Uiso 1 1 calc R . .
C28 C 0.90690(17) 0.06778(16) 0.07647(13) 0.0492(7) Uani 1 1 d . . .
H28A H 0.9379 0.1095 0.0578 0.074 Uiso 1 1 calc R . .
H28B H 0.9509 0.0259 0.0937 0.074 Uiso 1 1 calc R . .
H28C H 0.8829 0.0884 0.1137 0.074 Uiso 1 1 calc R . .
C29 C 0.64314(18) 0.20471(15) -0.17214(11) 0.0455(6) Uani 1 1 d . . .
H29A H 0.5764 0.2079 -0.1908 0.068 Uiso 1 1 calc R . .
H29B H 0.6693 0.1674 -0.1988 0.068 Uiso 1 1 calc R . .
H29C H 0.6707 0.2561 -0.1743 0.068 Uiso 1 1 calc R . .
N8 N 0.56127(12) 0.17552(10) 0.11043(8) 0.0307(4) Uani 1 1 d . . .
O1 O 0.66134(12) 0.15552(9) 0.26380(8) 0.0380(4) Uani 1 1 d . . .
O2 O 0.72932(11) 0.11545(10) 0.10658(7) 0.0366(4) Uani 1 1 d . . .
O18A O 0.5097(4) 0.0526(3) 0.1841(3) 0.0485(14) Uani 0.712(9) 1 d P B 1
C19A C 0.5297(4) -0.0169(2) 0.2242(2) 0.0487(17) Uani 0.712(9) 1 d P . 1
H19A H 0.5851 -0.0422 0.2157 0.058 Uiso 0.712(9) 1 calc PR B 1
H19B H 0.4776 -0.0537 0.2106 0.058 Uiso 0.712(9) 1 calc PR B 1
O18B O 0.5374(9) 0.0271(8) 0.1856(7) 0.039(3) Uani 0.288(9) 1 d P B 2
C19B C 0.4537(10) 0.0015(6) 0.1999(6) 0.054(4) Uani 0.288(9) 1 d P . 2
H19C H 0.4312 -0.0457 0.1728 0.065 Uiso 0.288(9) 1 calc PR B 2
H19D H 0.4063 0.0425 0.1871 0.065 Uiso 0.288(9) 1 calc PR B 2
H1 H 0.618(2) 0.1350(19) 0.2331(16) 0.085(12) Uiso 1 1 d . . .
H2 H 0.6822(19) 0.1343(15) 0.1230(13) 0.059(8) Uiso 1 1 d . . .
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 C1 C6 120.36(19) . .
O1 C1 C2 117.9(2) . .
C6 C1 C2 121.8(2) . .
C3 C2 C1 116.08(19) . .
C3 C2 C20 121.48(19) . .
C1 C2 C20 122.44(19) . .
C4 C3 C2 123.7(2) . .
C4 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
C5 C4 C3 117.7(2) . .
C5 C4 C24 122.0(2) . .
C3 C4 C24 120.3(2) . .
C4 C5 C6 122.0(2) . .
C4 C5 H5 119 . .
C6 C5 H5 119 . .
C5 C6 C1 118.8(2) . .
C5 C6 C7 120.9(2) . .
C1 C6 C7 120.4(2) . .
N8 C7 C6 112.45(17) . .
N8 C7 H7A 109.1 . .
C6 C7 H7A 109.1 . .
N8 C7 H7B 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
N8 C9 C10 113.84(18) . .
N8 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
N8 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C11 C10 C15 119.33(18) . .
C11 C10 C9 119.49(19) . .
C15 C10 C9 121.08(18) . .
C12 C11 C10 121.5(2) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C13 C12 C11 117.8(2) . .
C13 C12 C29 121.6(2) . .
C11 C12 C29 120.6(2) . .
C12 C13 C14 123.6(2) . .
C12 C13 H13 118.2 . .
C14 C13 H13 118.2 . .
C13 C14 C15 116.6(2) . .
C13 C14 C25 121.92(19) . .
C15 C14 C25 121.49(18) . .
O2 C15 C10 119.58(18) . .
O2 C15 C14 119.30(19) . .
C10 C15 C14 121.12(18) . .
N8 C16 C17 111.75(19) . .
N8 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
N8 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
O18B C17 O18A 24.0(4) . .
O18B C17 C16 126.4(6) . .
O18A C17 C16 105.9(3) . .
O18B C17 H17A 108.3 . .
O18A C17 H17A 110.5 . .
C16 C17 H17A 110.5 . .
O18B C17 H17B 89.7 . .
O18A C17 H17B 110.5 . .
C16 C17 H17B 110.5 . .
H17A C17 H17B 108.7 . .
C2 C20 C21 110.91(17) . .
C2 C20 C23 112.12(19) . .
C21 C20 C23 107.15(19) . .
C2 C20 C22 109.41(18) . .
C21 C20 C22 110.13(19) . .
C23 C20 C22 107.02(18) . .
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 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C4 C24 H24A 109.5 . .
C4 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C4 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C28 C25 C26 107.4(2) . .
C28 C25 C14 111.09(19) . .
C26 C25 C14 111.98(19) . .
C28 C25 C27 110.3(2) . .
C26 C25 C27 107.09(19) . .
C14 C25 C27 108.86(19) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C12 C29 H29A 109.5 . .
C12 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C12 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C16 N8 C9 113.17(16) . .
C16 N8 C7 111.07(17) . .
C9 N8 C7 108.90(17) . .
C1 O1 H1 110(2) . .
C15 O2 H2 105.1(17) . .
C19A O18A C17 109.7(4) . .
O18A C19A C19B 111.0(5) . 2_655
O18A C19A H19A 109.4 . .
C19B C19A H19A 109.4 2_655 .
O18A C19A H19B 109.4 . .
C19B C19A H19B 109.4 2_655 .
H19A C19A H19B 108 . .
C17 O18B C19B 106.7(10) . .
O18B C19B C19A 109.7(12) . 2_655
O18B C19B H19C 109.7 . .
C19A C19B H19C 109.7 2_655 .
O18B C19B H19D 109.7 . .
C19A C19B H19D 109.7 2_655 .
H19C C19B H19D 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.380(3) .
C1 C6 1.403(3) .
C1 C2 1.409(3) .
C2 C3 1.397(3) .
C2 C20 1.533(3) .
C3 C4 1.395(3) .
C3 H3 0.95 .
C4 C5 1.379(3) .
C4 C24 1.515(3) .
C5 C6 1.387(3) .
C5 H5 0.95 .
C6 C7 1.501(3) .
C7 N8 1.486(3) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C9 N8 1.480(3) .
C9 C10 1.509(3) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C11 1.389(3) .
C10 C15 1.397(3) .
C11 C12 1.386(3) .
C11 H11 0.95 .
C12 C13 1.385(3) .
C12 C29 1.513(3) .
C13 C14 1.397(3) .
C13 H13 0.95 .
C14 C15 1.408(3) .
C14 C25 1.538(3) .
C15 O2 1.380(2) .
C16 N8 1.479(3) .
C16 C17 1.498(4) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 O18B 1.396(14) .
C17 O18A 1.462(6) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C20 C21 1.534(3) .
C20 C23 1.534(3) .
C20 C22 1.542(3) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 C28 1.535(3) .
C25 C26 1.535(3) .
C25 C27 1.541(3) .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
O1 H1 0.86(3) .
O2 H2 0.91(3) .
O18A C19A 1.434(8) .
C19A C19B 1.530(12) 2_655
C19A H19A 0.99 .
C19A H19B 0.99 .
O18B C19B 1.42(2) .
C19B C19A 1.530(12) 2_655
C19B H19C 0.99 .
C19B H19D 0.99 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N8 0.86(3) 2.52(3) 3.120(2) 128(3)
O1 H1 O18A 0.86(3) 2.19(4) 3.015(7) 160(3)
O2 H2 N8 0.91(3) 1.90(3) 2.742(2) 152(2)
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_4
O1 C1 C2 C3 -179.65(17) .
C6 C1 C2 C3 -0.6(3) .
O1 C1 C2 C20 -0.5(3) .
C6 C1 C2 C20 178.51(19) .
C1 C2 C3 C4 1.2(3) .
C20 C2 C3 C4 -177.9(2) .
C2 C3 C4 C5 -0.9(3) .
C2 C3 C4 C24 179.9(2) .
C3 C4 C5 C6 0.0(3) .
C24 C4 C5 C6 179.2(2) .
C4 C5 C6 C1 0.5(3) .
C4 C5 C6 C7 179.7(2) .
O1 C1 C6 C5 178.78(18) .
C2 C1 C6 C5 -0.2(3) .
O1 C1 C6 C7 -0.4(3) .
C2 C1 C6 C7 -179.38(18) .
C5 C6 C7 N8 112.3(2) .
C1 C6 C7 N8 -68.5(3) .
N8 C9 C10 C11 139.3(2) .
N8 C9 C10 C15 -44.3(3) .
C15 C10 C11 C12 -0.3(3) .
C9 C10 C11 C12 176.2(2) .
C10 C11 C12 C13 1.8(3) .
C10 C11 C12 C29 -176.7(2) .
C11 C12 C13 C14 -1.0(3) .
C29 C12 C13 C14 177.5(2) .
C12 C13 C14 C15 -1.3(3) .
C12 C13 C14 C25 178.4(2) .
C11 C10 C15 O2 177.94(19) .
C9 C10 C15 O2 1.6(3) .
C11 C10 C15 C14 -2.2(3) .
C9 C10 C15 C14 -178.57(19) .
C13 C14 C15 O2 -177.25(19) .
C25 C14 C15 O2 3.0(3) .
C13 C14 C15 C10 2.9(3) .
C25 C14 C15 C10 -176.8(2) .
N8 C16 C17 O18B 44.9(8) .
N8 C16 C17 O18A 59.0(4) .
C3 C2 C20 C21 -120.3(2) .
C1 C2 C20 C21 60.6(3) .
C3 C2 C20 C23 -0.6(3) .
C1 C2 C20 C23 -179.68(19) .
C3 C2 C20 C22 118.0(2) .
C1 C2 C20 C22 -61.1(3) .
C13 C14 C25 C28 119.7(2) .
C15 C14 C25 C28 -60.6(3) .
C13 C14 C25 C26 -0.4(3) .
C15 C14 C25 C26 179.3(2) .
C13 C14 C25 C27 -118.6(2) .
C15 C14 C25 C27 61.1(3) .
C17 C16 N8 C9 142.3(2) .
C17 C16 N8 C7 -94.9(2) .
C10 C9 N8 C16 -60.2(2) .
C10 C9 N8 C7 175.72(17) .
C6 C7 N8 C16 164.06(19) .
C6 C7 N8 C9 -70.7(2) .
O18B C17 O18A C19A -28.3(17) .
C16 C17 O18A C19A -179.4(5) .
C17 O18A C19A C19B 164.5(7) 2_655
O18A C17 O18B C19B 63.4(18) .
C16 C17 O18B C19B 98.7(11) .
C17 O18B C19B C19A 175.7(6) 2_655
