#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309784.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_4309784
loop_
_publ_author_name
'Vaddypally Shivaiah'
'Samar K. Das'
_publ_section_title
;
Inclusion of a Cu2+ Ion by a Large-Cavity Crown Ether Dibenzo-24-Crown-8
through Supramolecular Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7313
_journal_page_last               7315
_journal_paper_doi               10.1021/ic051176a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C24 H40 Cu Mo6 O31'
_chemical_formula_weight         1463.74
_chemical_name_systematic
; 
 ? 
;
_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                101.6260(10)
_cell_angle_beta                 107.7010(10)
_cell_angle_gamma                111.9120(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3293(6)
_cell_length_b                   10.8783(7)
_cell_length_c                   12.2488(7)
_cell_measurement_reflns_used    7511
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.30
_cell_volume                     1026.55(11)
_computing_cell_refinement       'Bruker Smart (2003)'
_computing_data_collection       'Bruker Smart (2003)'
_computing_data_reduction        'Bruker SAINT-Plus (2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11930
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.7628
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1997)'
_exptl_crystal_colour            'Light brown'
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             713
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                4316
_reflns_number_total             4762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051176asi20050713_030757.cif
_cod_data_source_block           compound1
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4309784
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.64315(3) 0.14781(2) 0.703915(18) 0.03259(7) Uani 1 d . . .
Mo2 Mo 0.28034(2) 0.05854(2) 0.481449(18) 0.03007(6) Uani 1 d . . .
Mo3 Mo 0.36491(3) -0.18812(2) 0.55551(2) 0.03324(7) Uani 1 d . . .
Cu1 Cu 0.0000 0.0000 0.0000 0.02963(10) Uani 1 d S . .
O1 O 0.7424(2) 0.2497(2) 0.85287(16) 0.0477(5) Uani 1 d . . .
O2 O 0.7321(2) 0.26719(18) 0.62561(16) 0.0357(4) Uani 1 d . . .
O3 O 0.4392(2) 0.16775(18) 0.64822(15) 0.0337(4) Uani 1 d . . .
O4 O 0.1278(2) 0.1089(2) 0.46336(17) 0.0430(4) Uani 1 d . . .
O5 O 0.2166(2) -0.05877(19) 0.31500(15) 0.0353(4) Uani 1 d . . .
O6 O 0.2069(2) -0.10255(18) 0.52156(16) 0.0353(4) Uani 1 d . . .
O7 O 0.2563(3) -0.3263(2) 0.5883(2) 0.0518(5) Uani 1 d . . .
O8 O 0.5562(2) -0.20637(19) 0.55649(16) 0.0355(4) Uani 1 d . . .
O9 O 0.4925(2) -0.0354(2) 0.70691(15) 0.0372(4) Uani 1 d . . .
O10 O 0.5000 0.0000 0.5000 0.0262(5) Uani 1 d S . .
O11 O -0.3813(2) -0.2764(2) -0.00936(16) 0.0428(4) Uani 1 d . . .
O12 O -0.3910(2) -0.38209(19) -0.22473(17) 0.0478(5) Uani 1 d . . .
O13 O -0.0597(3) -0.3149(2) -0.2139(2) 0.0562(5) Uani 1 d . . .
O14 O 0.1627(2) -0.01593(19) -0.11417(18) 0.0443(4) Uani 1 d . . .
O15 O -0.2058(3) -0.0780(3) -0.1489(2) 0.0459(5) Uani 1 d . . .
O16 O -0.0540(3) -0.1927(2) 0.0024(2) 0.0377(4) Uani 1 d . . .
C1 C -0.2059(3) -0.0789(3) 0.1770(2) 0.0426(6) Uani 1 d . . .
H1A H -0.2013 -0.0282 0.2539 0.051 Uiso 1 calc R . .
H1B H -0.1229 -0.1137 0.1960 0.051 Uiso 1 calc R . .
C2 C -0.3804(3) -0.2029(3) 0.1028(2) 0.0432(6) Uani 1 d . . .
H2A H -0.4059 -0.2658 0.1480 0.052 Uiso 1 calc R . .
H2B H -0.4654 -0.1701 0.0850 0.052 Uiso 1 calc R . .
C3 C -0.5342(3) -0.3888(3) -0.0942(2) 0.0392(6) Uani 1 d . . .
C4 C -0.6791(4) -0.4446(3) -0.0746(3) 0.0523(7) Uani 1 d . . .
H4 H -0.6778 -0.4054 0.0008 0.063 Uiso 1 calc R . .
C5 C -0.8257(4) -0.5578(3) -0.1654(4) 0.0621(9) Uani 1 d . . .
H5 H -0.9226 -0.5950 -0.1511 0.075 Uiso 1 calc R . .
C6 C -0.8295(4) -0.6162(3) -0.2775(3) 0.0622(9) Uani 1 d . . .
H6 H -0.9288 -0.6928 -0.3388 0.075 Uiso 1 calc R . .
C7 C -0.6867(4) -0.5612(3) -0.2990(3) 0.0536(8) Uani 1 d . . .
H7 H -0.6898 -0.6007 -0.3750 0.064 Uiso 1 calc R . .
C8 C -0.5381(3) -0.4474(3) -0.2084(2) 0.0406(6) Uani 1 d . . .
C9 C -0.3569(5) -0.4721(4) -0.3018(4) 0.0870(14) Uani 1 d . . .
H9A H -0.4552 -0.5262 -0.3800 0.104 Uiso 1 calc R . .
H9B H -0.3373 -0.5386 -0.2648 0.104 Uiso 1 calc R . .
C10 C -0.2080(5) -0.3918(4) -0.3223(4) 0.0797(12) Uani 1 d . . .
H10A H -0.1918 -0.4570 -0.3781 0.096 Uiso 1 calc R . .
H10B H -0.2290 -0.3269 -0.3608 0.096 Uiso 1 calc R . .
C11 C 0.0906(4) -0.2518(3) -0.2348(3) 0.0602(9) Uani 1 d . . .
H11A H 0.0626 -0.2290 -0.3086 0.072 Uiso 1 calc R . .
H11B H 0.1363 -0.3178 -0.2457 0.072 Uiso 1 calc R . .
C12 C 0.2185(4) -0.1206(4) -0.1274(3) 0.0567(8) Uani 1 d . . .
H12A H 0.2409 -0.1438 -0.0536 0.068 Uiso 1 calc R . .
H12B H 0.3241 -0.0826 -0.1371 0.068 Uiso 1 calc R . .
H16X H -0.129(4) -0.223(4) -0.004(3) 0.048(13) Uiso 1 d . . .
H16Y H -0.043(5) -0.224(4) -0.043(3) 0.065(15) Uiso 1 d . . .
H15X H -0.262(4) -0.146(3) -0.170(3) 0.040(10) Uiso 1 d . . .
H15Y H -0.206(5) -0.047(4) -0.193(3) 0.063(13) Uiso 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 0.0000 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
O1 Mo1 O2 104.63(9) . . ?
O1 Mo1 O3 103.14(8) . . ?
O2 Mo1 O3 89.21(7) . . ?
O1 Mo1 O5 103.27(8) . 2_656 ?
O2 Mo1 O5 89.54(8) . 2_656 ?
O3 Mo1 O5 153.00(7) . 2_656 ?
O1 Mo1 O9 101.80(9) . . ?
O2 Mo1 O9 153.57(7) . . ?
O3 Mo1 O9 84.43(7) . . ?
O5 Mo1 O9 84.78(8) 2_656 . ?
O1 Mo1 O10 177.79(7) . . ?
O2 Mo1 O10 77.58(5) . . ?
O3 Mo1 O10 76.66(5) . . ?
O5 Mo1 O10 76.73(5) 2_656 . ?
O9 Mo1 O10 75.99(5) . . ?
O4 Mo2 O6 105.86(8) . . ?
O4 Mo2 O3 103.93(8) . . ?
O6 Mo2 O3 90.21(8) . . ?
O4 Mo2 O5 102.59(8) . . ?
O6 Mo2 O5 90.04(8) . . ?
O3 Mo2 O5 152.33(7) . . ?
O4 Mo2 O8 100.60(8) . 2_656 ?
O6 Mo2 O8 153.52(7) . 2_656 ?
O3 Mo2 O8 84.51(7) . 2_656 ?
O5 Mo2 O8 83.03(8) . 2_656 ?
O4 Mo2 O10 175.89(7) . . ?
O6 Mo2 O10 78.15(5) . . ?
O3 Mo2 O10 76.72(5) . . ?
O5 Mo2 O10 76.27(5) . . ?
O8 Mo2 O10 75.37(5) 2_656 . ?
O7 Mo3 O8 104.35(9) . . ?
O7 Mo3 O9 104.88(9) . . ?
O8 Mo3 O9 92.31(8) . . ?
O7 Mo3 O2 102.01(9) . 2_656 ?
O8 Mo3 O2 87.59(7) . 2_656 ?
O9 Mo3 O2 152.24(8) . 2_656 ?
O7 Mo3 O6 101.99(9) . . ?
O8 Mo3 O6 153.23(7) . . ?
O9 Mo3 O6 85.53(7) . . ?
O2 Mo3 O6 82.28(7) 2_656 . ?
O7 Mo3 O10 176.44(7) . . ?
O8 Mo3 O10 78.04(5) . . ?
O9 Mo3 O10 77.50(5) . . ?
O2 Mo3 O10 75.33(5) 2_656 . ?
O6 Mo3 O10 75.43(5) . . ?
O15 Cu1 O15 180.0 . 2 ?
O15 Cu1 O16 89.95(10) . . ?
O15 Cu1 O16 90.05(10) 2 . ?
O15 Cu1 O16 90.05(10) . 2 ?
O15 Cu1 O16 89.95(10) 2 2 ?
O16 Cu1 O16 180.0 . 2 ?
O15 Cu1 O14 88.30(9) . 2 ?
O15 Cu1 O14 91.70(9) 2 2 ?
O16 Cu1 O14 88.73(9) . 2 ?
O16 Cu1 O14 91.27(9) 2 2 ?
O15 Cu1 O14 91.70(9) . . ?
O15 Cu1 O14 88.30(9) 2 . ?
O16 Cu1 O14 91.27(9) . . ?
O16 Cu1 O14 88.73(9) 2 . ?
O14 Cu1 O14 180.0 2 . ?
Mo1 O2 Mo3 117.02(8) . 2_656 ?
Mo2 O3 Mo1 116.96(8) . . ?
Mo1 O5 Mo2 116.00(8) 2_656 . ?
Mo2 O6 Mo3 116.46(8) . . ?
Mo3 O8 Mo2 116.37(8) . 2_656 ?
Mo3 O9 Mo1 116.20(8) . . ?
Mo1 O10 Mo1 180.0 2_656 . ?
Mo1 O10 Mo3 89.908(9) 2_656 . ?
Mo1 O10 Mo3 90.092(9) . . ?
Mo1 O10 Mo3 90.092(9) 2_656 2_656 ?
Mo1 O10 Mo3 89.908(9) . 2_656 ?
Mo3 O10 Mo3 180.0 . 2_656 ?
Mo1 O10 Mo2 89.642(8) 2_656 2_656 ?
Mo1 O10 Mo2 90.358(8) . 2_656 ?
Mo3 O10 Mo2 90.159(8) . 2_656 ?
Mo3 O10 Mo2 89.841(8) 2_656 2_656 ?
Mo1 O10 Mo2 90.358(8) 2_656 . ?
Mo1 O10 Mo2 89.642(8) . . ?
Mo3 O10 Mo2 89.841(8) . . ?
Mo3 O10 Mo2 90.159(8) 2_656 . ?
Mo2 O10 Mo2 180.0 2_656 . ?
C3 O11 C2 116.4(2) . . ?
C8 O12 C9 115.9(2) . . ?
C10 O13 C11 112.9(3) . . ?
C12 O14 C1 115.6(2) . 2 ?
C12 O14 Cu1 123.44(17) . . ?
C1 O14 Cu1 120.98(16) 2 . ?
Cu1 O15 H15X 121(3) . . ?
Cu1 O15 H15Y 120(3) . . ?
H15X O15 H15Y 114(4) . . ?
Cu1 O16 H16X 108(3) . . ?
Cu1 O16 H16Y 105(3) . . ?
H16X O16 H16Y 112(4) . . ?
O14 C1 C2 112.2(2) 2 . ?
O14 C1 H1A 109.2 2 . ?
C2 C1 H1A 109.2 . . ?
O14 C1 H1B 109.2 2 . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
O11 C2 C1 107.4(2) . . ?
O11 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O11 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O11 C3 C4 125.1(3) . . ?
O11 C3 C8 115.6(2) . . ?
C4 C3 C8 119.3(2) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 O12 123.9(3) . . ?
C7 C8 C3 119.4(3) . . ?
O12 C8 C3 116.6(2) . . ?
O12 C9 C10 111.7(3) . . ?
O12 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
O12 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
O13 C10 C9 112.6(3) . . ?
O13 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
O13 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O13 C11 C12 108.7(2) . . ?
O13 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
O13 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O14 C12 C11 111.9(2) . . ?
O14 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
O14 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
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
Mo1 O1 1.6751(18) . ?
Mo1 O2 1.8646(17) . ?
Mo1 O3 1.9268(16) . ?
Mo1 O5 1.9347(16) 2_656 ?
Mo1 O9 1.9792(18) . ?
Mo1 O10 2.3147(2) . ?
Mo2 O4 1.6769(17) . ?
Mo2 O6 1.8540(17) . ?
Mo2 O3 1.9097(16) . ?
Mo2 O5 1.9460(17) . ?
Mo2 O8 2.0072(17) 2_656 ?
Mo2 O10 2.3250(2) . ?
Mo3 O7 1.6738(19) . ?
Mo3 O8 1.8647(17) . ?
Mo3 O9 1.8860(18) . ?
Mo3 O2 1.9772(17) 2_656 ?
Mo3 O6 2.0052(17) . ?
Mo3 O10 2.3228(2) . ?
Cu1 O15 1.940(2) . ?
Cu1 O15 1.940(2) 2 ?
Cu1 O16 1.974(2) . ?
Cu1 O16 1.974(2) 2 ?
Cu1 O14 2.3829(18) 2 ?
Cu1 O14 2.3829(18) . ?
O2 Mo3 1.9772(17) 2_656 ?
O5 Mo1 1.9347(16) 2_656 ?
O8 Mo2 2.0072(17) 2_656 ?
O10 Mo1 2.3147(2) 2_656 ?
O10 Mo3 2.3228(2) 2_656 ?
O10 Mo2 2.3250(2) 2_656 ?
O11 C3 1.376(3) . ?
O11 C2 1.440(3) . ?
O12 C8 1.387(3) . ?
O12 C9 1.413(4) . ?
O13 C10 1.396(4) . ?
O13 C11 1.440(3) . ?
O14 C12 1.419(3) . ?
O14 C1 1.421(3) 2 ?
O15 H15X 0.66(3) . ?
O15 H15Y 0.69(4) . ?
O16 H16X 0.62(3) . ?
O16 H16Y 0.65(4) . ?
C1 O14 1.421(3) 2 ?
C1 C2 1.504(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.378(4) . ?
C3 C8 1.399(4) . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.467(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.486(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
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
O15 H15Y O5 0.69(4) 2.07(4) 2.751(3) 173(4) 2
O15 H15X O12 0.66(3) 2.23(3) 2.883(3) 165(4) .
O16 H16Y O13 0.65(4) 2.06(4) 2.688(3) 165(4) .
O16 H16X O11 0.62(3) 2.18(3) 2.789(3) 166(4) .
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 O14 C1 C2 85.8(3) 2 2 . . ?
O14 C1 C2 O11 59.6(3) 2 . . . ?
C1 C2 O11 C3 -175.9(2) . . . . ?
C2 O11 C3 C8 172.2(2) . . . . ?
O11 C3 C8 O12 -2.8(4) . . . . ?
C3 C8 O12 C9 147.3(3) . . . . ?
C8 O12 C9 C10 174.8(3) . . . . ?
O12 C9 C10 O13 61.1(5) . . . . ?
C9 C10 O13 C11 171.9(3) . . . . ?
C10 O13 C11 C12 151.1(3) . . . . ?
O13 C11 C12 O14 -64.6(3) . . . . ?
C11 C12 O14 C1 -89.8(3) . . . 2 ?
