#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/60/2016030.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_2016030
loop_
_publ_author_name
'Sopo, Harri'
'Sillanpää, Reijo'
_publ_section_title
;
 Bis(5-tert-butyl-2-hydroxy-3-methylbenzyl)(6-hydroxyhexyl)ammonium
 chloride monohydrate, an anion receptor complex
;
_journal_coeditor_code           GA3048
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o386
_journal_page_last               o388
_journal_paper_doi               10.1107/S0108270107023797
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H48 N O3 +, Cl1 -, H2 O'
_chemical_formula_moiety         'C30 H48 N O3 +, Cl1 -, H2 O'
_chemical_formula_sum            'C30 H50 Cl N O4'
_chemical_formula_weight         524.16
_chemical_name_systematic
;
N,N-Bis(5-tert-butyl-2-hydroxy-3-methylbenzyl)-N-
(6-hydroxyhexyl)ammonium chloride monohydrate
;
_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                 90.306(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3064(2)
_cell_length_b                   25.5909(9)
_cell_length_c                   13.0271(4)
_cell_measurement_reflns_used    5868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.91
_cell_volume                     3102.48(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10477
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0495
_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)+(0.0409P)²+2.1407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                4396
_reflns_number_total             6003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ga3048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H50 Cl1 N O4'
_cod_database_code               2016030
_cod_database_fobs_code          2016030
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_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
Cl1 Cl1 0.50011(5) 0.20399(2) 0.35785(4) 0.03477(16) Uani d . 1
O O1 0.13352(14) 0.28126(5) 0.19579(11) 0.0231(3) Uani d . 1
H H1O 0.217(3) 0.2880(9) 0.1914(17) 0.028 Uiso d . 1
O O2 0.17474(15) 0.18476(6) 0.36218(12) 0.0295(4) Uani d . 1
H H2O 0.260(3) 0.1831(10) 0.3558(17) 0.035 Uiso d . 1
O O3 0.58079(17) 0.26099(7) 0.55700(14) 0.0438(4) Uani d D 1
H H3O 0.552(3) 0.2502(11) 0.4904(14) 0.053 Uiso d D 1
O O4 0.41917(17) 0.29099(7) 0.20506(15) 0.0405(4) Uani d . 1
H H41O 0.450(3) 0.2767(11) 0.151(2) 0.049 Uiso d . 1
H H42O 0.438(3) 0.2674(11) 0.254(2) 0.049 Uiso d . 1
C C1 0.03964(19) 0.31983(7) 0.16597(14) 0.0178(4) Uani d . 1
C C2 0.08060(19) 0.36551(7) 0.11644(15) 0.0203(4) Uani d . 1
C C3 -0.0262(2) 0.40147(7) 0.09087(15) 0.0218(4) Uani d . 1
H H3 0.0013 0.4327 0.0568 0.026 Uiso calc R 1
C C4 -0.17077(19) 0.39399(7) 0.11264(15) 0.0204(4) Uani d . 1
C C5 -0.20769(19) 0.34737(7) 0.16178(14) 0.0192(4) Uani d . 1
H H5 -0.3056 0.3408 0.1775 0.023 Uiso calc R 1
C C6 -0.10505(19) 0.31042(7) 0.18814(14) 0.0184(4) Uani d . 1
C C7 -0.15002(19) 0.26023(8) 0.23904(15) 0.0208(4) Uani d . 1
H H7A -0.1297 0.2306 0.1924 0.025 Uiso calc R 1
H H7B -0.2549 0.2611 0.2511 0.025 Uiso calc R 1
N N8 -0.07327(17) 0.25125(6) 0.33995(12) 0.0180(3) Uani d . 1
H H8 0.018(2) 0.2515(8) 0.3267(15) 0.022 Uiso d . 1
C C9 -0.11174(19) 0.19816(7) 0.38321(15) 0.0205(4) Uani d . 1
H H9A -0.0727 0.1952 0.4538 0.025 Uiso calc R 1
H H9B -0.2176 0.195 0.387 0.025 Uiso calc R 1
C C10 -0.05363(19) 0.15431(7) 0.31891(15) 0.0210(4) Uani d . 1
C C11 -0.1457(2) 0.11935(8) 0.26922(15) 0.0237(4) Uani d . 1
H H11 -0.2466 0.1245 0.2732 0.028 Uiso calc R 1
C C12 -0.0929(2) 0.07710(8) 0.21401(17) 0.0274(5) Uani d . 1
C C13 0.0564(2) 0.07157(8) 0.21072(17) 0.0310(5) Uani d . 1
H H13 0.0947 0.0429 0.1736 0.037 Uiso calc R 1
C C14 0.1518(2) 0.10536(8) 0.25827(17) 0.0283(5) Uani d . 1
C C15 0.0947(2) 0.14784(8) 0.31248(16) 0.0241(5) Uani d . 1
C C16 -0.1020(2) 0.29408(8) 0.41678(15) 0.0233(4) Uani d . 1
H H16A -0.1935 0.2868 0.4524 0.028 Uiso calc R 1
H H16B -0.1125 0.3278 0.3801 0.028 Uiso calc R 1
C C17 0.0182(2) 0.29859(9) 0.49560(16) 0.0292(5) Uani d . 1
H H17A 0.038 0.2634 0.5237 0.035 Uiso calc R 1
H H17B -0.016 0.3206 0.553 0.035 Uiso calc R 1
C C18 0.1583(2) 0.32137(10) 0.45624(18) 0.0361(5) Uani d . 1
H H18A 0.1491 0.3598 0.4512 0.043 Uiso calc R 1
H H18B 0.1771 0.3076 0.3866 0.043 Uiso calc R 1
C C19 0.2853(2) 0.30795(10) 0.52659(18) 0.0381(6) Uani d . 1
H H19A 0.2618 0.319 0.5974 0.046 Uiso calc R 1
H H19B 0.2981 0.2695 0.5272 0.046 Uiso calc R 1
C C20 0.4264(2) 0.33327(10) 0.4957(2) 0.0436(6) Uani d . 1
H H20A 0.446 0.3247 0.4229 0.052 Uiso calc R 1
H H20B 0.4165 0.3717 0.501 0.052 Uiso calc R 1
C C21 0.5529(3) 0.31596(10) 0.5606(2) 0.0458(6) Uani d . 1
H H21A 0.6398 0.3348 0.5373 0.055 Uiso calc R 1
H H21B 0.5352 0.3261 0.6327 0.055 Uiso calc R 1
C C22 0.2356(2) 0.37625(9) 0.09066(18) 0.0316(5) Uani d . 1
H H22A 0.2911 0.3807 0.1542 0.047 Uiso calc R 1
H H22B 0.2418 0.4082 0.0495 0.047 Uiso calc R 1
H H22C 0.2746 0.3468 0.0515 0.047 Uiso calc R 1
C C23 -0.2876(2) 0.43424(8) 0.08694(17) 0.0263(5) Uani d . 1
C C24 -0.3947(2) 0.40999(9) 0.01111(18) 0.0366(6) Uani d . 1
H H24A -0.4711 0.4352 -0.0042 0.055 Uiso calc R 1
H H24B -0.4367 0.3785 0.0414 0.055 Uiso calc R 1
H H24C -0.3449 0.4008 -0.0524 0.055 Uiso calc R 1
C C25 -0.3668(3) 0.44930(10) 0.1853(2) 0.0468(7) Uani d . 1
H H25A -0.2981 0.4637 0.2351 0.07 Uiso calc R 1
H H25B -0.4129 0.4183 0.2144 0.07 Uiso calc R 1
H H25C -0.4401 0.4756 0.1694 0.07 Uiso calc R 1
C C26 -0.2254(3) 0.48350(9) 0.0390(2) 0.0492(7) Uani d . 1
H H26A -0.1552 0.4991 0.0862 0.074 Uiso calc R 1
H H26B -0.3029 0.5085 0.0255 0.074 Uiso calc R 1
H H26C -0.1779 0.4746 -0.0257 0.074 Uiso calc R 1
C C27 -0.1902(2) 0.03789(9) 0.15804(18) 0.0351(5) Uani d . 1
C C28 -0.3490(2) 0.04611(10) 0.1837(2) 0.0468(7) Uani d . 1
H H28A -0.3629 0.0423 0.2578 0.07 Uiso calc R 1
H H28B -0.4073 0.02 0.1474 0.07 Uiso calc R 1
H H28C -0.3786 0.0812 0.1623 0.07 Uiso calc R 1
C C29 -0.1715(3) 0.04494(12) 0.0419(2) 0.0542(7) Uani d . 1
H H29A -0.2031 0.0801 0.022 0.081 Uiso calc R 1
H H29B -0.2294 0.0188 0.0054 0.081 Uiso calc R 1
H H29C -0.0701 0.0404 0.0241 0.081 Uiso calc R 1
C C30 -0.1490(3) -0.01816(10) 0.1884(3) 0.0563(8) Uani d . 1
H H30A -0.0493 -0.025 0.1686 0.084 Uiso calc R 1
H H30B -0.2126 -0.0429 0.1531 0.084 Uiso calc R 1
H H30C -0.1588 -0.0224 0.2628 0.084 Uiso calc R 1
C C31 0.3118(2) 0.09600(9) 0.2546(2) 0.0380(6) Uani d . 1
H H31A 0.3317 0.0659 0.2104 0.057 Uiso calc R 1
H H31B 0.3479 0.089 0.3241 0.057 Uiso calc R 1
H H31C 0.3596 0.127 0.227 0.057 Uiso calc R 1
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'
Cl Cl 0.1484 0.1585 '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_publ_flag
C1 O1 H1O 116.1(17) ?
C15 O2 H2O 116.9(17) ?
C21 O3 H3O 105.5(17) ?
H41O O4 H42O 104(3) ?
O1 C1 C2 124.09(16) y
O1 C1 C6 115.43(16) y
C2 C1 C6 120.48(17) ?
C1 C2 C3 118.01(16) ?
C1 C2 C22 121.46(17) ?
C3 C2 C22 120.54(17) ?
C4 C3 C2 123.38(18) ?
C4 C3 H3 118.3 ?
C2 C3 H3 118.3 ?
C3 C4 C5 116.85(17) ?
C3 C4 C23 123.31(17) ?
C5 C4 C23 119.84(16) ?
C6 C5 C4 121.67(16) ?
C6 C5 H5 119.2 ?
C4 C5 H5 119.2 ?
C5 C6 C1 119.60(17) ?
C5 C6 C7 119.88(16) ?
C1 C6 C7 120.51(16) ?
C6 C7 N8 112.45(15) ?
C6 C7 H7A 109.1 ?
N8 C7 H7A 109.1 ?
C6 C7 H7B 109.1 ?
N8 C7 H7B 109.1 ?
H7A C7 H7B 107.8 ?
C16 N8 C7 112.46(15) y
C16 N8 C9 111.20(14) y
C7 N8 C9 110.41(14) y
C16 N8 H8 107.6(13) ?
C7 N8 H8 106.6(13) ?
C9 N8 H8 108.3(13) ?
C10 C9 N8 112.08(14) ?
C10 C9 H9A 109.2 ?
N8 C9 H9A 109.2 ?
C10 C9 H9B 109.2 ?
N8 C9 H9B 109.2 ?
H9A C9 H9B 107.9 ?
C15 C10 C11 120.12(18) ?
C15 C10 C9 118.81(18) ?
C11 C10 C9 121.03(16) ?
C12 C11 C10 121.39(17) ?
C12 C11 H11 119.3 ?
C10 C11 H11 119.3 ?
C11 C12 C13 116.68(19) ?
C11 C12 C27 123.06(18) ?
C13 C12 C27 120.25(19) ?
C14 C13 C12 124.0(2) ?
C14 C13 H13 118 ?
C12 C13 H13 118 ?
C13 C14 C15 117.77(17) ?
C13 C14 C31 121.18(19) ?
C15 C14 C31 121.0(2) ?
O2 C15 C10 115.32(18) y
O2 C15 C14 124.63(17) y
C10 C15 C14 120.04(19) ?
N8 C16 C17 111.78(16) ?
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 ?
C16 C17 C18 115.55(18) ?
C16 C17 H17A 108.4 ?
C18 C17 H17A 108.4 ?
C16 C17 H17B 108.4 ?
C18 C17 H17B 108.4 ?
H17A C17 H17B 107.5 ?
C17 C18 C19 111.89(19) ?
C17 C18 H18A 109.2 ?
C19 C18 H18A 109.2 ?
C17 C18 H18B 109.2 ?
C19 C18 H18B 109.2 ?
H18A C18 H18B 107.9 ?
C20 C19 C18 114.3(2) ?
C20 C19 H19A 108.7 ?
C18 C19 H19A 108.7 ?
C20 C19 H19B 108.7 ?
C18 C19 H19B 108.7 ?
H19A C19 H19B 107.6 ?
C21 C20 C19 113.5(2) ?
C21 C20 H20A 108.9 ?
C19 C20 H20A 108.9 ?
C21 C20 H20B 108.9 ?
C19 C20 H20B 108.9 ?
H20A C20 H20B 107.7 ?
O3 C21 C20 114.2(2) y
O3 C21 H21A 108.7 ?
C20 C21 H21A 108.7 ?
O3 C21 H21B 108.7 ?
C20 C21 H21B 108.7 ?
H21A C21 H21B 107.6 ?
C2 C22 H22A 109.5 ?
C2 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C2 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C26 C23 C25 108.7(2) ?
C26 C23 C24 108.58(19) ?
C25 C23 C24 109.13(18) ?
C26 C23 C4 112.00(17) ?
C25 C23 C4 109.28(18) ?
C24 C23 C4 109.10(17) ?
C23 C24 H24A 109.5 ?
C23 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C23 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C23 C25 H25A 109.5 ?
C23 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C23 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C23 C26 H26A 109.5 ?
C23 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C23 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C28 C27 C12 112.00(18) ?
C28 C27 C29 108.3(2) ?
C12 C27 C29 108.80(19) ?
C28 C27 C30 108.2(2) ?
C12 C27 C30 110.1(2) ?
C29 C27 C30 109.5(2) ?
C27 C28 H28A 109.5 ?
C27 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C27 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C27 C29 H29A 109.5 ?
C27 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C27 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C27 C30 H30A 109.5 ?
C27 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C27 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
C14 C31 H31A 109.5 ?
C14 C31 H31B 109.5 ?
H31A C31 H31B 109.5 ?
C14 C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.373(2) y
O1 H1O 0.79(2) ?
O2 C15 1.364(2) y
O2 H2O 0.80(2) ?
O3 C21 1.431(3) y
O3 H3O 0.947(17) ?
O4 H41O 0.84(3) ?
O4 H42O 0.90(3) ?
C1 C2 1.389(3) ?
C1 C6 1.400(3) ?
C2 C3 1.394(3) ?
C2 C22 1.508(3) ?
C3 C4 1.390(3) ?
C3 H3 0.95 ?
C4 C5 1.398(3) ?
C4 C23 1.533(3) ?
C5 C6 1.386(3) ?
C5 H5 0.95 ?
C6 C7 1.506(3) ?
C7 N8 1.510(2) y
C7 H7A 0.99 ?
C7 H7B 0.99 ?
N8 C16 1.509(2) y
N8 C9 1.515(2) y
N8 H8 0.87(2) ?
C9 C10 1.503(3) ?
C9 H9A 0.99 ?
C9 H9B 0.99 ?
C10 C15 1.393(3) ?
C10 C11 1.396(3) ?
C11 C12 1.390(3) ?
C11 H11 0.95 ?
C12 C13 1.397(3) ?
C12 C27 1.533(3) ?
C13 C14 1.384(3) ?
C13 H13 0.95 ?
C14 C15 1.402(3) ?
C14 C31 1.509(3) ?
C16 C17 1.519(3) ?
C16 H16A 0.99 ?
C16 H16B 0.99 ?
C17 C18 1.520(3) ?
C17 H17A 0.99 ?
C17 H17B 0.99 ?
C18 C19 1.530(3) ?
C18 H18A 0.99 ?
C18 H18B 0.99 ?
C19 C20 1.521(3) ?
C19 H19A 0.99 ?
C19 H19B 0.99 ?
C20 C21 1.513(4) ?
C20 H20A 0.99 ?
C20 H20B 0.99 ?
C21 H21A 0.99 ?
C21 H21B 0.99 ?
C22 H22A 0.98 ?
C22 H22B 0.98 ?
C22 H22C 0.98 ?
C23 C26 1.523(3) ?
C23 C25 1.531(3) ?
C23 C24 1.531(3) ?
C24 H24A 0.98 ?
C24 H24B 0.98 ?
C24 H24C 0.98 ?
C25 H25A 0.98 ?
C25 H25B 0.98 ?
C25 H25C 0.98 ?
C26 H26A 0.98 ?
C26 H26B 0.98 ?
C26 H26C 0.98 ?
C27 C28 1.532(3) ?
C27 C29 1.535(4) ?
C27 C30 1.536(3) ?
C28 H28A 0.98 ?
C28 H28B 0.98 ?
C28 H28C 0.98 ?
C29 H29A 0.98 ?
C29 H29B 0.98 ?
C29 H29C 0.98 ?
C30 H30A 0.98 ?
C30 H30B 0.98 ?
C30 H30C 0.98 ?
C31 H31A 0.98 ?
C31 H31B 0.98 ?
C31 H31C 0.98 ?
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
O1 H1O O4 . 0.79(2) 1.89(2) 2.672(2) 166(2)
O2 H2O Cl1 . 0.80(2) 2.29(2) 3.0686(15) 162(2)
O3 H3O Cl1 . 0.947(17) 2.146(18) 3.0663(18) 164(2)
O4 H42O Cl1 . 0.90(3) 2.19(3) 3.0773(19) 172(2)
O4 H41O O3 4_565 0.84(3) 1.98(3) 2.790(3) 160(3)
N8 H8 O1 . 0.87(2) 2.16(2) 2.803(2) 130.5(17)
N8 H8 O2 . 0.87(2) 2.29(2) 2.881(2) 125.2(17)
C9 H9B Cl1 1_455 0.99 2.66 3.629(2) 165
C16 H16A O3 1_455 0.99 2.60 3.581(3) 174
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
O1 C1 C2 C3 -179.76(17)
C6 C1 C2 C3 0.7(3)
O1 C1 C2 C22 0.3(3)
C6 C1 C2 C22 -179.30(19)
C1 C2 C3 C4 0.2(3)
C22 C2 C3 C4 -179.84(19)
C2 C3 C4 C5 -0.7(3)
C2 C3 C4 C23 178.37(19)
C3 C4 C5 C6 0.4(3)
C23 C4 C5 C6 -178.74(18)
C4 C5 C6 C1 0.5(3)
C4 C5 C6 C7 -178.73(18)
O1 C1 C6 C5 179.40(17)
C2 C1 C6 C5 -1.0(3)
O1 C1 C6 C7 -1.4(3)
C2 C1 C6 C7 178.21(18)
C5 C6 C7 N8 -124.27(18)
C1 C6 C7 N8 56.5(2)
C6 C7 N8 C16 60.3(2)
C6 C7 N8 C9 -174.81(15)
C16 N8 C9 C10 -166.97(15)
C7 N8 C9 C10 67.47(19)
N8 C9 C10 C15 65.8(2)
N8 C9 C10 C11 -116.52(19)
C15 C10 C11 C12 1.1(3)
C9 C10 C11 C12 -176.60(18)
C10 C11 C12 C13 -0.1(3)
C10 C11 C12 C27 -179.79(19)
C11 C12 C13 C14 -0.2(3)
C27 C12 C13 C14 179.5(2)
C12 C13 C14 C15 -0.4(3)
C12 C13 C14 C31 177.9(2)
C11 C10 C15 O2 178.77(17)
C9 C10 C15 O2 -3.5(3)
C11 C10 C15 C14 -1.7(3)
C9 C10 C15 C14 176.06(18)
C13 C14 C15 O2 -179.18(19)
C31 C14 C15 O2 2.6(3)
C13 C14 C15 C10 1.3(3)
C31 C14 C15 C10 -176.92(19)
C7 N8 C16 C17 -155.08(16)
C9 N8 C16 C17 80.51(19)
N8 C16 C17 C18 71.9(2)
C16 C17 C18 C19 -160.76(19)
C17 C18 C19 C20 -175.4(2)
C18 C19 C20 C21 -175.1(2)
C19 C20 C21 O3 60.1(3)
C3 C4 C23 C26 -2.1(3)
C5 C4 C23 C26 176.9(2)
C3 C4 C23 C25 -122.7(2)
C5 C4 C23 C25 56.4(2)
C3 C4 C23 C24 118.1(2)
C5 C4 C23 C24 -62.9(2)
C11 C12 C27 C28 -8.6(3)
C13 C12 C27 C28 171.8(2)
C11 C12 C27 C29 111.1(2)
C13 C12 C27 C29 -68.6(3)
C11 C12 C27 C30 -128.9(2)
C13 C12 C27 C30 51.4(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21133167
