#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:10:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179655 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/08/4510822.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_4510822
loop_
_publ_author_name
'Sládková, Veronika'
'Cibulková, Jana'
'Eigner, Václav'
'Šturc, Antonín'
'Kratochvíl, Bohumil'
'Rohlíček, Jan'
_publ_section_title
;
 Application and Comparison of Cocrystallization Techniques on Trospium
 Chloride Cocrystals
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2931
_journal_paper_doi               10.1021/cg500226z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C25 H30 N O3), C2 H2 O4, 2Cl'
_chemical_formula_sum            'C52 H62 Cl2 N2 O10'
_chemical_formula_weight         945.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 99.7909(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.4462(7)
_cell_length_b                   6.61949(10)
_cell_length_c                   16.5083(2)
_cell_measurement_reflns_used    16642
_cell_measurement_temperature    190
_cell_measurement_theta_max      77
_cell_measurement_theta_min      5
_cell_volume                     4678.50(12)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30810
_diffrn_reflns_theta_full        75.704
_diffrn_reflns_theta_max         77.249
_diffrn_reflns_theta_min         5.439
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.0014079
_refine_ls_shift/su_mean         0.0000612
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 1.58P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1221
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1221
_reflns_limit_h_max              53
_reflns_limit_h_min              -54
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4512
_reflns_number_total             4939
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.36
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0428
_oxford_refine_ls_scale          2.22(2)
_oxford_reflns_number_all        4939
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            cg500226z_si_001.cif
_cod_data_source_block           VS_TCl_Stav
_cod_depositor_comments
'Adding full bibliography for 4510821--4510824.cif.'
_cod_original_cell_volume        4678.51(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4510822
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 182,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 192,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 212,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 252,X'S) H   ( 251,X'S) 
RIDE O   (  31,X'S) H   ( 311,X'S) 
RIDE O   (   3,X'S) H   (  31,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
C1 C 0.36059(3) 0.56260(19) 0.30403(7) 0.0325 1.0000 Uani .
C2 C 0.33771(3) 0.74200(18) 0.30214(7) 0.0314 1.0000 Uani .
C3 C 0.32806(2) 0.77043(18) 0.38669(7) 0.0320 1.0000 Uani .
C4 C 0.31219(3) 0.6173(2) 0.42041(7) 0.0383 1.0000 Uani .
C5 C 0.30226(3) 0.6438(2) 0.49528(8) 0.0432 1.0000 Uani .
C6 C 0.30809(3) 0.8241(2) 0.53701(8) 0.0445 1.0000 Uani .
C7 C 0.32372(3) 0.9779(2) 0.50429(8) 0.0427 1.0000 Uani .
C8 C 0.33376(3) 0.9517(2) 0.42902(7) 0.0372 1.0000 Uani .
C9 C 0.30832(3) 0.6935(2) 0.23921(7) 0.0352 1.0000 Uani .
C10 C 0.29677(4) 0.4982(2) 0.22601(9) 0.0465 1.0000 Uani .
C11 C 0.26842(4) 0.4654(3) 0.17387(10) 0.0573 1.0000 Uani .
C12 C 0.25200(3) 0.6254(4) 0.13376(9) 0.0616 1.0000 Uani .
C13 C 0.26368(4) 0.8172(3) 0.14627(10) 0.0625 1.0000 Uani .
C14 C 0.29158(3) 0.8530(3) 0.19954(9) 0.0480 1.0000 Uani .
C15 C 0.40095(3) 0.4277(2) 0.23754(7) 0.0370 1.0000 Uani .
C16 C 0.43013(3) 0.5352(2) 0.22047(8) 0.0402 1.0000 Uani .
C17 C 0.42768(3) 0.60570(19) 0.13141(7) 0.0361 1.0000 Uani .
C18 C 0.39891(3) 0.73860(19) 0.10280(8) 0.0408 1.0000 Uani .
C19 C 0.37252(3) 0.5894(2) 0.06856(8) 0.0384 1.0000 Uani .
C20 C 0.38732(3) 0.38007(18) 0.08168(7) 0.0336 1.0000 Uani .
C21 C 0.38660(3) 0.29143(18) 0.16684(8) 0.0371 1.0000 Uani .
C22 C 0.44320(3) 0.2491(2) 0.08939(8) 0.0391 1.0000 Uani .
C23 C 0.47194(3) 0.3187(3) 0.05592(10) 0.0529 1.0000 Uani .
C24 C 0.45954(4) 0.4667(3) -0.01305(10) 0.0503 1.0000 Uani .
C25 C 0.42454(3) 0.4815(2) -0.01337(8) 0.0405 1.0000 Uani .
C30 C 0.49141(3) 0.9202(2) 0.28692(8) 0.0431 1.0000 Uani .
O31 O 0.46568(3) 1.02366(18) 0.27326(7) 0.0545 1.0000 Uani .
O32 O 0.50081(3) 0.8260(3) 0.34764(9) 0.0846 1.0000 Uani .
O1 O 0.37880(2) 0.58812(14) 0.24799(5) 0.0402 1.0000 Uani .
O2 O 0.36138(3) 0.41763(17) 0.34808(6) 0.0508 1.0000 Uani .
O3 O 0.35093(2) 0.91972(13) 0.27513(5) 0.0369 1.0000 Uani .
N1 N 0.42092(2) 0.42465(15) 0.07383(6) 0.0312 1.0000 Uani .
Cl1 Cl 0.419721(7) 0.99657(5) 0.382930(19) 0.0437 1.0000 Uani .
H41 H 0.3072 0.4944 0.3923 0.0476 1.0000 Uiso R
H51 H 0.2918 0.5385 0.5187 0.0535 1.0000 Uiso R
H61 H 0.3015 0.8466 0.5880 0.0536 1.0000 Uiso R
H71 H 0.3277 1.0958 0.5344 0.0525 1.0000 Uiso R
H81 H 0.3443 1.0530 0.4058 0.0444 1.0000 Uiso R
H101 H 0.3078 0.3871 0.2524 0.0559 1.0000 Uiso R
H111 H 0.2601 0.3369 0.1649 0.0694 1.0000 Uiso R
H121 H 0.2331 0.6015 0.0981 0.0740 1.0000 Uiso R
H131 H 0.2527 0.9272 0.1184 0.0761 1.0000 Uiso R
H141 H 0.2989 0.9873 0.2089 0.0570 1.0000 Uiso R
H151 H 0.4055 0.3503 0.2883 0.0442 1.0000 Uiso R
H161 H 0.4481 0.4471 0.2348 0.0486 1.0000 Uiso R
H162 H 0.4334 0.6511 0.2556 0.0480 1.0000 Uiso R
H171 H 0.4473 0.6736 0.1219 0.0444 1.0000 Uiso R
H201 H 0.3785 0.2862 0.0395 0.0402 1.0000 Uiso R
H212 H 0.3971 0.1573 0.1712 0.0462 1.0000 Uiso R
H211 H 0.3649 0.2660 0.1721 0.0456 1.0000 Uiso R
H192 H 0.3656 0.6155 0.0108 0.0445 1.0000 Uiso R
H191 H 0.3547 0.6010 0.0981 0.0467 1.0000 Uiso R
H182 H 0.4022 0.8337 0.0609 0.0499 1.0000 Uiso R
H181 H 0.3939 0.8106 0.1497 0.0494 1.0000 Uiso R
H221 H 0.4475 0.2043 0.1471 0.0452 1.0000 Uiso R
H222 H 0.4329 0.1387 0.0574 0.0465 1.0000 Uiso R
H231 H 0.4867 0.3849 0.0986 0.0622 1.0000 Uiso R
H232 H 0.4820 0.2024 0.0363 0.0642 1.0000 Uiso R
H241 H 0.4691 0.5975 -0.0028 0.0605 1.0000 Uiso R
H242 H 0.4638 0.4164 -0.0672 0.0623 1.0000 Uiso R
H252 H 0.4156 0.6143 -0.0285 0.0465 1.0000 Uiso R
H251 H 0.4135 0.3785 -0.0497 0.0497 1.0000 Uiso R
H31 H 0.3689 0.9429 0.3045 0.0581 1.0000 Uiso R
H311 H 0.4547 1.0102 0.3133 0.0834 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 O1 110.23(10) yes
C2 . C1 O2 125.33(10) yes
O1 . C1 O2 124.41(11) yes
C1 . C2 C3 110.48(9) yes
C1 . C2 C9 108.10(9) yes
C3 . C2 C9 108.42(9) yes
C1 . C2 O3 110.57(9) yes
C3 . C2 O3 111.90(9) yes
C9 . C2 O3 107.21(9) yes
C2 . C3 C4 120.25(10) yes
C2 . C3 C8 120.67(11) yes
C4 . C3 C8 119.02(11) yes
C3 . C4 C5 120.89(12) yes
C3 . C4 H41 121.2 no
C5 . C4 H41 117.9 no
C4 . C5 C6 119.70(13) yes
C4 . C5 H51 120.9 no
C6 . C5 H51 119.4 no
C5 . C6 C7 120.15(11) yes
C5 . C6 H61 121.5 no
C7 . C6 H61 118.3 no
C6 . C7 C8 120.31(12) yes
C6 . C7 H71 118.1 no
C8 . C7 H71 121.6 no
C7 . C8 C3 119.93(12) yes
C7 . C8 H81 121.9 no
C3 . C8 H81 118.2 no
C2 . C9 C10 122.43(12) yes
C2 . C9 C14 118.07(12) yes
C10 . C9 C14 119.29(12) yes
C9 . C10 C11 119.93(15) yes
C9 . C10 H101 120.8 no
C11 . C10 H101 119.3 no
C10 . C11 C12 120.42(17) yes
C10 . C11 H111 121.4 no
C12 . C11 H111 118.2 no
C11 . C12 C13 119.37(14) yes
C11 . C12 H121 119.8 no
C13 . C12 H121 120.8 no
C12 . C13 C14 120.90(17) yes
C12 . C13 H131 119.8 no
C14 . C13 H131 119.3 no
C13 . C14 C9 120.07(16) yes
C13 . C14 H141 119.7 no
C9 . C14 H141 120.2 no
C16 . C15 C21 112.38(10) yes
C16 . C15 O1 105.55(10) yes
C21 . C15 O1 109.20(10) yes
C16 . C15 H151 110.5 no
C21 . C15 H151 110.2 no
O1 . C15 H151 108.8 no
C15 . C16 C17 113.39(10) yes
C15 . C16 H161 109.6 no
C17 . C16 H161 109.8 no
C15 . C16 H162 107.8 no
C17 . C16 H162 108.5 no
H161 . C16 H162 107.6 no
C16 . C17 C18 112.99(10) yes
C16 . C17 N1 109.50(10) yes
C18 . C17 N1 101.41(9) yes
C16 . C17 H171 111.5 no
C18 . C17 H171 111.5 no
N1 . C17 H171 109.5 no
C17 . C18 C19 105.12(10) yes
C17 . C18 H182 112.5 no
C19 . C18 H182 110.3 no
C17 . C18 H181 108.5 no
C19 . C18 H181 110.8 no
H182 . C18 H181 109.5 no
C18 . C19 C20 105.04(10) yes
C18 . C19 H192 109.6 no
C20 . C19 H192 110.8 no
C18 . C19 H191 111.5 no
C20 . C19 H191 110.3 no
H192 . C19 H191 109.5 no
C19 . C20 C21 113.87(10) yes
C19 . C20 N1 101.50(9) yes
C21 . C20 N1 108.89(9) yes
C19 . C20 H201 112.2 no
C21 . C20 H201 110.5 no
N1 . C20 H201 109.5 no
C20 . C21 C15 114.07(10) yes
C20 . C21 H212 109.1 no
C15 . C21 H212 110.5 no
C20 . C21 H211 108.6 no
C15 . C21 H211 108.0 no
H212 . C21 H211 106.2 no
C23 . C22 N1 104.36(11) yes
C23 . C22 H221 114.2 no
N1 . C22 H221 114.1 no
C23 . C22 H222 111.3 no
N1 . C22 H222 105.4 no
H221 . C22 H222 107.2 no
C22 . C23 C24 104.93(11) yes
C22 . C23 H231 110.8 no
C24 . C23 H231 110.9 no
C22 . C23 H232 109.0 no
C24 . C23 H232 112.5 no
H231 . C23 H232 108.8 no
C23 . C24 C25 105.60(11) yes
C23 . C24 H241 111.1 no
C25 . C24 H241 110.0 no
C23 . C24 H242 110.9 no
C25 . C24 H242 110.8 no
H241 . C24 H242 108.4 no
C24 . C25 N1 104.17(11) yes
C24 . C25 H252 114.4 no
N1 . C25 H252 111.4 no
C24 . C25 H251 110.0 no
N1 . C25 H251 106.7 no
H252 . C25 H251 109.8 no
C30 6_655 C30 O31 112.53(13) yes
C30 6_655 C30 O32 121.65(13) yes
O31 . C30 O32 125.74(14) yes
C30 . O31 H311 112.1 no
C15 . O1 C1 118.18(10) yes
C2 . O3 H31 110.4 no
C17 . N1 C25 110.78(9) yes
C17 . N1 C20 100.70(8) yes
C25 . N1 C20 112.64(9) yes
C17 . N1 C22 116.71(9) yes
C25 . N1 C22 100.67(9) yes
C20 . N1 C22 115.81(9) yes
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 . 1.5454(16) yes
C1 O1 . 1.3264(14) yes
C1 O2 . 1.2010(16) yes
C2 C3 . 1.5357(14) yes
C2 C9 . 1.5371(15) yes
C2 O3 . 1.4141(14) yes
C3 C4 . 1.3941(17) yes
C3 C8 . 1.3896(17) yes
C4 C5 . 1.3880(17) yes
C4 H41 . 0.943 no
C5 C6 . 1.380(2) yes
C5 H51 . 0.950 no
C6 C7 . 1.383(2) yes
C6 H61 . 0.945 no
C7 C8 . 1.3960(18) yes
C7 H71 . 0.926 no
C8 H81 . 0.931 no
C9 C10 . 1.3905(19) yes
C9 C14 . 1.3818(19) yes
C10 C11 . 1.394(2) yes
C10 H101 . 0.943 no
C11 C12 . 1.381(3) yes
C11 H111 . 0.926 no
C12 C13 . 1.370(3) yes
C12 H121 . 0.939 no
C13 C14 . 1.391(2) yes
C13 H131 . 0.946 no
C14 H141 . 0.948 no
C15 C16 . 1.5212(18) yes
C15 C21 . 1.5223(18) yes
C15 O1 . 1.4627(14) yes
C15 H151 . 0.974 no
C16 C17 . 1.5288(18) yes
C16 H161 . 0.971 no
C16 H162 . 0.958 no
C17 C18 . 1.5356(18) yes
C17 N1 . 1.5268(14) yes
C17 H171 . 1.001 no
C18 C19 . 1.5455(18) yes
C18 H182 . 0.964 no
C18 H181 . 0.965 no
C19 C20 . 1.5277(17) yes
C19 H192 . 0.966 no
C19 H191 . 0.985 no
C20 C21 . 1.5286(16) yes
C20 N1 . 1.5162(14) yes
C20 H201 . 0.962 no
C21 H212 . 0.996 no
C21 H211 . 0.976 no
C22 C23 . 1.5204(19) yes
C22 N1 . 1.5065(15) yes
C22 H221 . 0.984 no
C22 H222 . 0.965 no
C23 C24 . 1.529(2) yes
C23 H231 . 0.974 no
C23 H232 . 0.967 no
C24 C25 . 1.523(2) yes
C24 H241 . 0.962 no
C24 H242 . 1.001 no
C25 N1 . 1.5219(15) yes
C25 H252 . 0.976 no
C25 H251 . 0.978 no
C30 C30 6_655 1.534(3) yes
C30 O31 . 1.2977(17) yes
C30 O32 . 1.1920(19) yes
O31 H311 . 0.883 no
O3 H31 . 0.858 no
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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 H101 O2 . 124 0.943 2.590 3.2096(19) yes
C17 H171 O32 6_655 159 1.001 2.441 3.3961(19) yes
C22 H221 O31 1_545 165 0.984 2.415 3.3743(19) yes
