#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/18/8101825.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_8101825
loop_
_publ_author_name
'F.-J. Yu'
'X.-J. Hu'
'Y. Li'
'H.-J. Yang'
'R.-J. Wang'
_publ_section_title
;
Crystal structure of 5,17-dibromo-25,27-dimethoxy-26-benzoyloxy-28-
hydroxycalix[4]arene dihydrate, C₃₇H₃₄Br₂O₅ · 2H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              460
_journal_page_last               462
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C37 H34 Br2 O7'
_chemical_formula_weight         750.46
_chemical_name_systematic
; 
5,17-Dibromo-25,27-dimethoxy-26-benzoyloxy-28-hydroxycalix[4]arene 
;
_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                91.663(10)
_cell_angle_beta                 99.064(10)
_cell_angle_gamma                104.536(9)
_cell_formula_units_Z            2
_cell_length_a                   9.7444(13)
_cell_length_b                   10.0592(14)
_cell_length_c                   18.012(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.26
_cell_measurement_theta_min      2.28
_cell_volume                     1683.3(4)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       omega
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7110
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'North, et al., 1968'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0707
_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)+(0.0100P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                2887
_reflns_number_total             5938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1592.cff
_cod_data_source_block           liy-9
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.02107(10) 0.31001(12) -0.05516(5) 0.0820(4) Uani 1 2 i d . . .
Br2 Br 0.86301(13) 0.33066(14) 0.57427(6) 0.1148(5) Uani 1 2 i d . . .
O1 O 0.5354(5) 0.3115(5) 0.1461(3) 0.0553(14) Uani 1 2 i d . . .
O2 O 0.3712(5) 0.5405(6) 0.2382(3) 0.0626(15) Uani 1 2 i d . . .
O3 O 0.3613(6) 0.3159(7) 0.3310(3) 0.0766(17) Uani 1 2 i d . . .
H3A H 0.3858 0.3655 0.2975 0.092 Uiso 1 2 i calc R . .
O4 O 0.2514(7) 0.0866(6) 0.2217(3) 0.0796(18) Uani 1 2 i d . . .
O5 O 0.6432(6) 0.2693(7) 0.0504(3) 0.0824(19) Uani 1 2 i d . . .
C1 C 0.3122(8) 0.1828(8) 0.0703(4) 0.055(2) Uani 1 2 i d . . .
C2 C 0.4076(7) 0.3094(8) 0.0967(4) 0.0499(19) Uani 1 2 i d . . .
C3 C 0.3797(8) 0.4351(8) 0.0812(4) 0.0497(19) Uani 1 2 i d . . .
C4 C 0.2515(8) 0.4338(9) 0.0363(4) 0.056(2) Uani 1 2 i d . . .
H4A H 0.2299 0.5163 0.0242 0.067 Uiso 1 2 i calc R . .
C5 C 0.1534(8) 0.3082(10) 0.0087(4) 0.059(2) Uani 1 2 i d . . .
C6 C 0.1819(8) 0.1849(9) 0.0252(4) 0.060(2) Uani 1 2 i d . . .
H6A H 0.1149 0.1028 0.0066 0.072 Uiso 1 2 i calc R . .
C7 C 0.4888(8) 0.5728(8) 0.1016(4) 0.057(2) Uani 1 2 i d . . .
H7A H 0.4376 0.6438 0.0946 0.069 Uiso 1 2 i calc R . .
H7B H 0.5541 0.5843 0.0654 0.069 Uiso 1 2 i calc R . .
C8 C 0.5794(8) 0.6005(7) 0.1797(4) 0.0503(19) Uani 1 2 i d . . .
C9 C 0.5194(8) 0.5865(8) 0.2444(4) 0.0492(19) Uani 1 2 i d . . .
C10 C 0.6029(9) 0.6070(8) 0.3160(4) 0.059(2) Uani 1 2 i d . . .
C11 C 0.7515(9) 0.6522(9) 0.3208(5) 0.068(2) Uani 1 2 i d . . .
H11A H 0.8099 0.6706 0.3680 0.082 Uiso 1 2 i calc R . .
C12 C 0.8129(8) 0.6700(9) 0.2573(5) 0.065(2) Uani 1 2 i d . . .
H12A H 0.9123 0.6993 0.2613 0.078 Uiso 1 2 i calc R . .
C13 C 0.7272(9) 0.6445(8) 0.1880(5) 0.064(2) Uani 1 2 i d . . .
H13A H 0.7698 0.6573 0.1451 0.077 Uiso 1 2 i calc R . .
C14 C 0.5406(10) 0.5794(9) 0.3875(4) 0.071(3) Uani 1 2 i d . . .
H14A H 0.5861 0.6548 0.4253 0.085 Uiso 1 2 i calc R . .
H14B H 0.4383 0.5729 0.3774 0.085 Uiso 1 2 i calc R . .
C15 C 0.5653(9) 0.4470(9) 0.4165(4) 0.058(2) Uani 1 2 i d . . .
C16 C 0.4777(9) 0.3212(10) 0.3846(4) 0.061(2) Uani 1 2 i d . . .
C17 C 0.5037(9) 0.1959(10) 0.4072(5) 0.068(2) Uani 1 2 i d . . .
C18 C 0.6191(10) 0.2005(11) 0.4642(5) 0.076(3) Uani 1 2 i d . . .
H18A H 0.6384 0.1193 0.4808 0.091 Uiso 1 2 i calc R . .
C19 C 0.7048(9) 0.3257(11) 0.4959(4) 0.068(2) Uani 1 2 i d . . .
C20 C 0.6782(9) 0.4477(10) 0.4729(4) 0.064(2) Uani 1 2 i d . . .
H20A H 0.7371 0.5310 0.4958 0.076 Uiso 1 2 i calc R . .
C21 C 0.4109(11) 0.0600(9) 0.3688(5) 0.086(3) Uani 1 2 i d . . .
H21A H 0.4192 -0.0129 0.4020 0.103 Uiso 1 2 i calc R . .
H21B H 0.3111 0.0635 0.3600 0.103 Uiso 1 2 i calc R . .
C22 C 0.4532(11) 0.0267(9) 0.2946(5) 0.075(3) Uani 1 2 i d . . .
C23 C 0.3759(10) 0.0416(8) 0.2252(5) 0.066(2) Uani 1 2 i d . . .
C24 C 0.4232(10) 0.0203(9) 0.1579(5) 0.068(2) Uani 1 2 i d . . .
C25 C 0.5494(11) -0.0255(9) 0.1621(6) 0.085(3) Uani 1 2 i d . . .
H25A H 0.5827 -0.0426 0.1181 0.102 Uiso 1 2 i calc R . .
C26 C 0.6235(11) -0.0452(10) 0.2302(7) 0.091(3) Uani 1 2 i d . . .
H26A H 0.7057 -0.0770 0.2324 0.109 Uiso 1 2 i calc R . .
C27 C 0.5760(12) -0.0179(11) 0.2955(7) 0.095(4) Uani 1 2 i d . . .
H27A H 0.6282 -0.0299 0.3415 0.115 Uiso 1 2 i calc R . .
C28 C 0.3424(10) 0.0433(9) 0.0825(5) 0.070(2) Uani 1 2 i d . . .
H28A H 0.2507 -0.0255 0.0734 0.085 Uiso 1 2 i calc R . .
H28B H 0.3961 0.0251 0.0441 0.085 Uiso 1 2 i calc R . .
C29 C 0.6498(9) 0.2930(9) 0.1172(5) 0.061(2) Uani 1 2 i d . . .
C30 C 0.7743(8) 0.3017(8) 0.1771(5) 0.056(2) Uani 1 2 i d . . .
C31 C 0.7681(9) 0.3181(9) 0.2518(5) 0.066(2) Uani 1 2 i d . . .
H31A H 0.6821 0.3236 0.2663 0.079 Uiso 1 2 i calc R . .
C32 C 0.8865(10) 0.3264(10) 0.3059(5) 0.081(3) Uani 1 2 i d . . .
H32A H 0.8805 0.3353 0.3568 0.097 Uiso 1 2 i calc R . .
C33 C 1.0141(11) 0.3215(11) 0.2840(7) 0.097(3) Uani 1 2 i d . . .
H33A H 1.0951 0.3282 0.3204 0.116 Uiso 1 2 i calc R . .
C34 C 1.0233(11) 0.3066(12) 0.2087(7) 0.099(3) Uani 1 2 i d . . .
H34A H 1.1100 0.3028 0.1944 0.119 Uiso 1 2 i calc R . .
C35 C 0.9029(10) 0.2975(11) 0.1546(6) 0.087(3) Uani 1 2 i d . . .
H35A H 0.9082 0.2887 0.1036 0.105 Uiso 1 2 i calc R . .
C36 C 0.2965(9) 0.6468(10) 0.2317(6) 0.089(3) Uani 1 2 i d . . .
H36A H 0.1950 0.6064 0.2276 0.134 Uiso 1 2 i calc R . .
H36B H 0.3148 0.6949 0.1876 0.134 Uiso 1 2 i calc R . .
H36C H 0.3295 0.7102 0.2755 0.134 Uiso 1 2 i calc R . .
C37 C 0.1231(10) -0.0208(11) 0.2200(7) 0.113(4) Uani 1 2 i d . . .
H37A H 0.0423 0.0183 0.2173 0.170 Uiso 1 2 i calc R . .
H37B H 0.1312 -0.0694 0.2649 0.170 Uiso 1 2 i calc R . .
H37C H 0.1096 -0.0834 0.1766 0.170 Uiso 1 2 i calc R . .
O1W O 0.9424(10) 0.0176(11) 0.4172(5) 0.163(4) Uani 1 2 i d . . .
H1A H 1.0199 0.0661 0.4436 0.196 Uiso 1 2 i d R . .
H1B H 0.8844 -0.0447 0.4361 0.196 Uiso 1 2 i d R . .
O2W O 0.1575(12) 0.1033(10) 0.4972(6) 0.209(5) Uani 1 2 i d . . .
H2A H 0.1955 0.1896 0.5026 0.251 Uiso 1 2 i d R . .
H2B H 0.2156 0.0633 0.4814 0.251 Uiso 1 2 i d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C29 O1 C2 119.1(6) . . ?
C9 O2 C36 114.9(6) . . ?
C16 O3 H3A 109.5 . . ?
C23 O4 C37 114.5(7) . . ?
C2 C1 C6 117.3(7) . . ?
C2 C1 C28 125.1(7) . . ?
C6 C1 C28 117.5(7) . . ?
C3 C2 C1 123.6(7) . . ?
C3 C2 O1 117.3(7) . . ?
C1 C2 O1 119.0(7) . . ?
C4 C3 C2 117.7(7) . . ?
C4 C3 C7 117.7(7) . . ?
C2 C3 C7 124.1(7) . . ?
C3 C4 C5 120.1(7) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 Br1 119.4(6) . . ?
C4 C5 Br1 119.0(6) . . ?
C5 C6 C1 119.7(7) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
C3 C7 C8 119.0(6) . . ?
C3 C7 H7A 107.6 . . ?
C8 C7 H7A 107.6 . . ?
C3 C7 H7B 107.6 . . ?
C8 C7 H7B 107.6 . . ?
H7A C7 H7B 107.0 . . ?
C13 C8 C9 117.5(7) . . ?
C13 C8 C7 120.1(7) . . ?
C9 C8 C7 122.4(7) . . ?
C8 C9 O2 119.1(6) . . ?
C8 C9 C10 122.3(7) . . ?
O2 C9 C10 118.5(7) . . ?
C9 C10 C11 117.5(8) . . ?
C9 C10 C14 123.4(7) . . ?
C11 C10 C14 119.1(7) . . ?
C12 C11 C10 121.0(8) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C13 C12 C11 119.6(8) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C8 122.0(8) . . ?
C12 C13 H13A 119.0 . . ?
C8 C13 H13A 119.0 . . ?
C15 C14 C10 109.7(7) . . ?
C15 C14 H14A 109.7 . . ?
C10 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C10 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C20 C15 C16 118.4(8) . . ?
C20 C15 C14 121.0(8) . . ?
C16 C15 C14 120.6(7) . . ?
O3 C16 C15 120.3(8) . . ?
O3 C16 C17 117.9(8) . . ?
C15 C16 C17 121.8(7) . . ?
C18 C17 C16 118.2(9) . . ?
C18 C17 C21 121.0(9) . . ?
C16 C17 C21 120.8(8) . . ?
C19 C18 C17 119.6(9) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 121.5(8) . . ?
C18 C19 Br2 119.2(7) . . ?
C20 C19 Br2 119.2(7) . . ?
C15 C20 C19 120.4(8) . . ?
C15 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C17 112.3(7) . . ?
C22 C21 H21A 109.1 . . ?
C17 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C17 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 118.0(10) . . ?
C27 C22 C21 118.8(9) . . ?
C23 C22 C21 123.2(10) . . ?
C22 C23 O4 119.9(9) . . ?
C22 C23 C24 122.0(9) . . ?
O4 C23 C24 118.0(8) . . ?
C23 C24 C25 117.5(9) . . ?
C23 C24 C28 121.9(8) . . ?
C25 C24 C28 120.6(9) . . ?
C26 C25 C24 120.8(10) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 119.7(10) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C26 C27 C22 121.9(10) . . ?
C26 C27 H27A 119.1 . . ?
C22 C27 H27A 119.1 . . ?
C24 C28 C1 119.0(7) . . ?
C24 C28 H28A 107.6 . . ?
C1 C28 H28A 107.6 . . ?
C24 C28 H28B 107.6 . . ?
C1 C28 H28B 107.6 . . ?
H28A C28 H28B 107.0 . . ?
O5 C29 O1 121.7(8) . . ?
O5 C29 C30 127.0(8) . . ?
O1 C29 C30 111.3(7) . . ?
C31 C30 C35 120.0(8) . . ?
C31 C30 C29 122.8(7) . . ?
C35 C30 C29 117.2(8) . . ?
C30 C31 C32 121.1(8) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C31 C32 C33 119.1(9) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C32 C33 C34 120.8(9) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C33 C34 C35 119.6(10) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C34 C35 C30 119.4(10) . . ?
C34 C35 H35A 120.3 . . ?
C30 C35 H35A 120.3 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H1A O1W H1B 121.5 . . ?
H2A O2W H2B 109.1 . . ?
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
Br1 C5 1.901(7) . ?
Br2 C19 1.909(8) . ?
O1 C29 1.353(9) . ?
O1 C2 1.406(8) . ?
O2 C9 1.386(8) . ?
O2 C36 1.435(9) . ?
O3 C16 1.358(8) . ?
O3 H3A 0.8200 . ?
O4 C23 1.390(10) . ?
O4 C37 1.427(10) . ?
O5 C29 1.208(9) . ?
C1 C2 1.394(10) . ?
C1 C6 1.400(10) . ?
C1 C28 1.520(11) . ?
C2 C3 1.386(10) . ?
C3 C4 1.374(9) . ?
C3 C7 1.514(10) . ?
C4 C5 1.401(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.369(11) . ?
C6 H6A 0.9300 . ?
C7 C8 1.515(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.379(10) . ?
C8 C9 1.381(10) . ?
C9 C10 1.391(10) . ?
C10 C11 1.392(11) . ?
C10 C14 1.512(11) . ?
C11 C12 1.368(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.367(11) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.506(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.374(10) . ?
C15 C16 1.386(11) . ?
C16 C17 1.406(11) . ?
C17 C18 1.388(11) . ?
C17 C21 1.514(12) . ?
C18 C19 1.374(12) . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.512(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.378(14) . ?
C22 C23 1.387(11) . ?
C23 C24 1.392(12) . ?
C24 C25 1.410(12) . ?
C24 C28 1.514(11) . ?
C25 C26 1.369(13) . ?
C25 H25A 0.9300 . ?
C26 C27 1.374(14) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.474(11) . ?
C30 C31 1.365(11) . ?
C30 C35 1.386(11) . ?
C31 C32 1.371(11) . ?
C31 H31A 0.9300 . ?
C32 C33 1.374(13) . ?
C32 H32A 0.9300 . ?
C33 C34 1.380(13) . ?
C33 H33A 0.9300 . ?
C34 C35 1.384(12) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O1W H1A 0.8499 . ?
O1W H1B 0.8500 . ?
O2W H2A 0.8500 . ?
O2W H2B 0.8500 . ?
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
_geom_hbond_site_symmetry_A
O1W H1A O2W 0.85 1.48 2.298(12) 160.4 1_655
O1W H1B O2W 0.85 1.43 2.188(15) 147.1 2_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653884
