#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100151.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_1100151
loop_
_publ_author_name
'Carballo, Rosa'
'Covelo, Berta'
'VVázquez-López, Ezequiel M.'
'Castiñeiras, Alfonso'
'Niclos, Juan'
_publ_section_title
;
 Synthesis and structural characterization of the mixed ligand
 complex [Cu(HmL)2(phen)].2H2O (H2mL = 2-methyllactic acid)
;
_journal_issue                   1
_journal_name_full               ' Zeitschrift für Naturforschung B'
_journal_page_first              151
_journal_page_last               154
_journal_paper_doi               10.1515/znb-2003-0122
_journal_volume                  58
_journal_year                    2003
_chemical_formula_sum            'C20 H26 Cu N2 O8'
_chemical_formula_weight         485.97
_chemical_name_systematic
;
 Bis(2-methyllactato-O,O')(1,10-phenanthroline-N,N')
 copper(II) dihydrate
;
_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   'geom and located'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.758(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   29.437(4)
_cell_length_b                   10.2477(14)
_cell_length_c                   24.223(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     6786.5(16)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1664
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18260
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.758
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0464
_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)+(0.0254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3102
_reflns_number_total             7590
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI SCAN' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1100151
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
Cu1 Cu 0.0000 0.61440(6) 0.2500 0.0414(2) Uani 1 2 d S . .
O11 O 0.05295(9) 0.7440(2) 0.27246(12) 0.0452(7) Uani 1 1 d . . .
O12 O 0.10423(10) 0.8726(3) 0.33772(12) 0.0669(9) Uani 1 1 d . . .
O13 O 0.02679(10) 0.6289(3) 0.35128(11) 0.0504(7) Uani 1 1 d D . .
C11 C 0.07065(14) 0.7922(4) 0.32375(18) 0.0410(10) Uani 1 1 d . . .
C12 C 0.04917(13) 0.7526(4) 0.37018(16) 0.0389(10) Uani 1 1 d . . .
C13 C 0.01037(14) 0.8511(4) 0.36932(17) 0.0648(13) Uani 1 1 d . . .
H13A H -0.0156 0.8504 0.3309 0.097 Uiso 1 1 calc R . .
H13B H 0.0246 0.9366 0.3773 0.097 Uiso 1 1 calc R . .
H13C H -0.0025 0.8284 0.3992 0.097 Uiso 1 1 calc R . .
C14 C 0.08828(14) 0.7417(4) 0.43145(17) 0.0671(13) Uani 1 1 d . . .
H14A H 0.0744 0.7062 0.4583 0.101 Uiso 1 1 calc R . .
H14B H 0.1015 0.8266 0.4450 0.101 Uiso 1 1 calc R . .
H14C H 0.1139 0.6853 0.4301 0.101 Uiso 1 1 calc R . .
N1 N 0.04699(13) 0.4653(3) 0.25896(13) 0.0481(9) Uani 1 1 d . . .
C101 C 0.09466(16) 0.4692(5) 0.26963(18) 0.0654(13) Uani 1 1 d . . .
H101 H 0.1099 0.5499 0.2726 0.078 Uiso 1 1 calc R . .
C102 C 0.12233(19) 0.3570(6) 0.2764(2) 0.0923(18) Uani 1 1 d . . .
H102 H 0.1557 0.3632 0.2843 0.111 Uiso 1 1 calc R . .
C103 C 0.1012(2) 0.2385(6) 0.2715(2) 0.0895(19) Uani 1 1 d . . .
H103 H 0.1198 0.1632 0.2755 0.107 Uiso 1 1 calc R . .
C104 C 0.0508(2) 0.2295(5) 0.26050(18) 0.0661(14) Uani 1 1 d . . .
C105 C 0.02561(13) 0.3475(4) 0.25500(15) 0.0478(11) Uani 1 1 d . . .
Cu2 Cu 0.174854(15) 0.85660(4) 0.093654(19) 0.03946(15) Uani 1 1 d . . .
O21 O 0.11944(9) 0.7332(2) 0.07634(12) 0.0480(7) Uani 1 1 d . . .
O22 O 0.06154(10) 0.6134(3) 0.01332(11) 0.0643(9) Uani 1 1 d . . .
O23 O 0.14005(10) 0.8516(3) -0.00600(11) 0.0567(8) Uani 1 1 d D . .
C21 C 0.09505(14) 0.6941(4) 0.02477(19) 0.0394(10) Uani 1 1 d . . .
C22 C 0.10730(13) 0.7455(4) -0.02751(16) 0.0382(9) Uani 1 1 d . . .
C23 C 0.06139(14) 0.7958(4) -0.07625(19) 0.0831(16) Uani 1 1 d . . .
H23A H 0.0462 0.8606 -0.0602 0.125 Uiso 1 1 calc R . .
H23B H 0.0391 0.7248 -0.0921 0.125 Uiso 1 1 calc R . .
H23C H 0.0699 0.8338 -0.1074 0.125 Uiso 1 1 calc R . .
C24 C 0.13127(16) 0.6387(4) -0.04958(19) 0.0813(15) Uani 1 1 d . . .
H24A H 0.1395 0.6709 -0.0820 0.122 Uiso 1 1 calc R . .
H24B H 0.1092 0.5664 -0.0630 0.122 Uiso 1 1 calc R . .
H24C H 0.1605 0.6107 -0.0179 0.122 Uiso 1 1 calc R . .
O31 O 0.22443(9) 0.7220(2) 0.10397(11) 0.0434(7) Uani 1 1 d . . .
O32 O 0.27999(9) 0.5879(3) 0.16199(11) 0.0574(8) Uani 1 1 d . . .
O33 O 0.20623(9) 0.8217(3) 0.19277(11) 0.0433(7) Uani 1 1 d D . .
C31 C 0.24623(14) 0.6675(4) 0.15329(17) 0.0398(10) Uani 1 1 d . . .
C32 C 0.22979(13) 0.6977(3) 0.20529(16) 0.0369(9) Uani 1 1 d . . .
C33 C 0.19417(14) 0.5923(4) 0.20798(17) 0.0637(13) Uani 1 1 d . . .
H33A H 0.1838 0.6101 0.2404 0.096 Uiso 1 1 calc R . .
H33B H 0.2100 0.5088 0.2138 0.096 Uiso 1 1 calc R . .
H33C H 0.1662 0.5916 0.1714 0.096 Uiso 1 1 calc R . .
C34 C 0.27284(14) 0.7034(4) 0.26397(16) 0.0621(13) Uani 1 1 d . . .
H34A H 0.2955 0.7687 0.2618 0.093 Uiso 1 1 calc R . .
H34B H 0.2888 0.6200 0.2721 0.093 Uiso 1 1 calc R . .
H34C H 0.2615 0.7251 0.2952 0.093 Uiso 1 1 calc R . .
N3 N 0.21965(11) 1.0021(3) 0.08860(13) 0.0396(8) Uani 1 1 d . . .
N2 N 0.13505(11) 1.0114(3) 0.09991(13) 0.0426(8) Uani 1 1 d . . .
C201 C 0.09350(15) 1.0132(5) 0.10972(19) 0.0654(13) Uani 1 1 d . . .
H201 H 0.0799 0.9343 0.1148 0.078 Uiso 1 1 calc R . .
C202 C 0.06979(17) 1.1272(6) 0.1126(2) 0.0885(17) Uani 1 1 d . . .
H202 H 0.0417 1.1244 0.1216 0.106 Uiso 1 1 calc R . .
C203 C 0.08699(18) 1.2427(5) 0.1024(2) 0.0787(16) Uani 1 1 d . . .
H203 H 0.0699 1.3193 0.1021 0.094 Uiso 1 1 calc R . .
C204 C 0.13143(17) 1.2465(5) 0.09215(17) 0.0538(12) Uani 1 1 d . . .
C205 C 0.15347(13) 1.1271(4) 0.09208(14) 0.0381(9) Uani 1 1 d . . .
C206 C 0.20009(14) 1.1216(4) 0.08570(14) 0.0371(9) Uani 1 1 d . . .
C207 C 0.22295(17) 1.2357(4) 0.07877(17) 0.0528(12) Uani 1 1 d . . .
C208 C 0.26971(19) 1.2226(5) 0.0762(2) 0.0786(16) Uani 1 1 d . . .
H208 H 0.2871 1.2959 0.0726 0.094 Uiso 1 1 calc R . .
C209 C 0.28894(18) 1.1025(6) 0.0790(2) 0.0927(18) Uani 1 1 d . . .
H209 H 0.3197 1.0926 0.0770 0.111 Uiso 1 1 calc R . .
C210 C 0.26331(15) 0.9938(4) 0.08487(19) 0.0618(13) Uani 1 1 d . . .
H210 H 0.2772 0.9118 0.0863 0.074 Uiso 1 1 calc R . .
C211 C 0.15489(19) 1.3618(5) 0.08288(18) 0.0700(15) Uani 1 1 d . . .
H211 H 0.1397 1.4423 0.0809 0.084 Uiso 1 1 calc R . .
C212 C 0.1985(2) 1.3563(5) 0.07695(18) 0.0685(14) Uani 1 1 d . . .
H212 H 0.2130 1.4333 0.0715 0.082 Uiso 1 1 calc R . .
O2W O 0.01242(12) 0.5114(3) 0.07982(14) 0.0561(8) Uani 1 1 d D . .
O3W O 0.17217(13) 0.0354(4) 0.41604(15) 0.0679(9) Uani 1 1 d D . .
O1W O 0.16134(14) 0.8992(4) 0.26540(17) 0.0961(13) Uani 1 1 d D . .
C106 C 0.02369(18) 0.1118(4) 0.2549(3) 0.096(3) Uani 1 1 d . . .
H106 H 0.0398 0.0324 0.2581 0.115 Uiso 1 1 calc R . .
H13 H 0.0130(12) 0.596(3) 0.3738(14) 0.062(14) Uiso 1 1 d D . .
H23 H 0.1539(14) 0.877(4) -0.0307(15) 0.093(17) Uiso 1 1 d D . .
H33 H 0.1887(12) 0.838(4) 0.2134(15) 0.078(15) Uiso 1 1 d D . .
H1WA H 0.1402(13) 0.883(4) 0.2803(19) 0.101(18) Uiso 1 1 d D . .
H1WB H 0.1809(15) 0.959(4) 0.2894(18) 0.12(2) Uiso 1 1 d D . .
H2WA H 0.0313(13) 0.552(4) 0.0653(17) 0.085(17) Uiso 1 1 d D . .
H2WB H -0.0099(11) 0.477(4) 0.0505(13) 0.071(17) Uiso 1 1 d D . .
H3WA H 0.1907(15) 0.067(4) 0.399(2) 0.12(2) Uiso 1 1 d D . .
H3WB H 0.1489(12) -0.013(4) 0.3955(17) 0.09(2) Uiso 1 1 d 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'
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'
Cu Cu 0.3201 1.2651 '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
O11 Cu1 O11 94.96(15) . 2 ?
O11 Cu1 N1 169.52(12) . 2 ?
O11 Cu1 N1 92.29(13) 2 2 ?
O11 Cu1 N1 92.29(13) . . ?
O11 Cu1 N1 169.52(12) 2 . ?
N1 Cu1 N1 81.6(2) 2 . ?
O11 Cu1 O13 74.70(10) . . ?
O11 Cu1 O13 100.13(10) 2 . ?
N1 Cu1 O13 96.59(11) 2 . ?
N1 Cu1 O13 89.08(11) . . ?
O11 Cu1 O13 100.13(10) . 2 ?
O11 Cu1 O13 74.70(10) 2 2 ?
N1 Cu1 O13 89.08(11) 2 2 ?
N1 Cu1 O13 96.59(11) . 2 ?
O13 Cu1 O13 172.53(14) . 2 ?
C11 O11 Cu1 122.4(2) . . ?
C12 O13 Cu1 109.7(2) . . ?
O12 C11 O11 122.0(4) . . ?
O12 C11 C12 118.8(4) . . ?
O11 C11 C12 119.2(4) . . ?
O13 C12 C14 110.1(3) . . ?
O13 C12 C13 109.3(3) . . ?
C14 C12 C13 111.0(3) . . ?
O13 C12 C11 105.5(3) . . ?
C14 C12 C11 111.7(3) . . ?
C13 C12 C11 109.1(3) . . ?
C101 N1 C105 118.2(4) . . ?
C101 N1 Cu1 129.1(3) . . ?
C105 N1 Cu1 112.8(3) . . ?
N1 C101 C102 122.0(5) . . ?
C103 C102 C101 120.4(5) . . ?
C102 C103 C104 119.6(5) . . ?
C105 C104 C103 116.4(5) . . ?
C105 C104 C106 117.7(5) . . ?
C103 C104 C106 125.9(5) . . ?
N1 C105 C104 123.4(4) . . ?
N1 C105 C105 116.4(2) . 2 ?
C104 C105 C105 120.2(3) . 2 ?
O31 Cu2 O21 95.37(10) . . ?
O31 Cu2 N2 167.12(12) . . ?
O21 Cu2 N2 93.57(12) . . ?
O31 Cu2 N3 93.17(12) . . ?
O21 Cu2 N3 163.88(12) . . ?
N2 Cu2 N3 80.47(13) . . ?
O31 Cu2 O23 98.20(11) . . ?
O21 Cu2 O23 75.30(10) . . ?
N2 Cu2 O23 93.02(11) . . ?
N3 Cu2 O23 89.98(11) . . ?
O31 Cu2 O33 76.16(10) . . ?
O21 Cu2 O33 95.98(10) . . ?
N2 Cu2 O33 93.72(11) . . ?
N3 Cu2 O33 99.33(11) . . ?
O23 Cu2 O33 169.29(10) . . ?
C21 O21 Cu2 122.5(2) . . ?
C22 O23 Cu2 112.9(2) . . ?
O22 C21 O21 123.5(4) . . ?
O22 C21 C22 117.2(4) . . ?
O21 C21 C22 119.3(4) . . ?
O23 C22 C24 110.1(3) . . ?
O23 C22 C23 108.3(3) . . ?
C24 C22 C23 111.7(3) . . ?
O23 C22 C21 107.2(3) . . ?
C24 C22 C21 109.2(3) . . ?
C23 C22 C21 110.2(3) . . ?
C31 O31 Cu2 121.9(2) . . ?
C32 O33 Cu2 110.0(2) . . ?
O32 C31 O31 123.2(3) . . ?
O32 C31 C32 117.9(4) . . ?
O31 C31 C32 118.9(4) . . ?
O33 C32 C34 109.7(3) . . ?
O33 C32 C33 110.7(3) . . ?
C34 C32 C33 109.7(3) . . ?
O33 C32 C31 106.3(3) . . ?
C34 C32 C31 111.6(3) . . ?
C33 C32 C31 108.8(3) . . ?
C210 N3 C206 117.6(3) . . ?
C210 N3 Cu2 128.8(3) . . ?
C206 N3 Cu2 113.5(2) . . ?
C201 N2 C205 117.3(3) . . ?
C201 N2 Cu2 128.7(3) . . ?
C205 N2 Cu2 114.1(2) . . ?
N2 C201 C202 122.6(4) . . ?
C203 C202 C201 120.4(5) . . ?
C202 C203 C204 119.3(5) . . ?
C205 C204 C203 116.0(5) . . ?
C205 C204 C211 118.5(4) . . ?
C203 C204 C211 125.5(5) . . ?
N2 C205 C204 124.4(4) . . ?
N2 C205 C206 115.6(4) . . ?
C204 C205 C206 120.0(4) . . ?
N3 C206 C207 123.8(4) . . ?
N3 C206 C205 115.9(4) . . ?
C207 C206 C205 120.3(4) . . ?
C206 C207 C208 116.8(4) . . ?
C206 C207 C212 118.2(4) . . ?
C208 C207 C212 125.0(5) . . ?
C209 C208 C207 119.0(5) . . ?
C208 C209 C210 120.5(4) . . ?
N3 C210 C209 122.4(4) . . ?
C212 C211 C204 121.2(5) . . ?
C211 C212 C207 121.7(5) . . ?
C106 C106 C104 122.2(3) 2 . ?
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
Cu1 O11 1.964(2) . ?
Cu1 O11 1.964(2) 2 ?
Cu1 N1 2.018(3) 2 ?
Cu1 N1 2.018(3) . ?
Cu1 O13 2.286(3) . ?
Cu1 O13 2.287(3) 2 ?
O11 C11 1.257(4) . ?
O12 C11 1.234(4) . ?
O13 C12 1.424(4) . ?
C11 C12 1.535(5) . ?
C12 C14 1.508(5) . ?
C12 C13 1.518(4) . ?
N1 C101 1.330(4) . ?
N1 C105 1.348(4) . ?
C101 C102 1.384(6) . ?
C102 C103 1.349(6) . ?
C103 C104 1.411(6) . ?
C104 C105 1.399(5) . ?
C104 C106 1.424(6) . ?
C105 C105 1.435(7) 2 ?
Cu2 O31 1.956(2) . ?
Cu2 O21 1.982(2) . ?
Cu2 N2 2.011(3) . ?
Cu2 N3 2.024(3) . ?
Cu2 O23 2.246(3) . ?
Cu2 O33 2.259(3) . ?
O21 C21 1.254(4) . ?
O22 C21 1.237(4) . ?
O23 C22 1.418(4) . ?
C21 C22 1.533(5) . ?
C22 C24 1.504(4) . ?
C22 C23 1.518(5) . ?
O31 C31 1.258(4) . ?
O32 C31 1.242(4) . ?
O33 C32 1.426(4) . ?
C31 C32 1.539(5) . ?
C32 C34 1.515(5) . ?
C32 C33 1.523(4) . ?
N3 C210 1.324(4) . ?
N3 C206 1.344(4) . ?
N2 C201 1.330(4) . ?
N2 C205 1.346(4) . ?
C201 C202 1.376(6) . ?
C202 C203 1.345(6) . ?
C203 C204 1.420(6) . ?
C204 C205 1.386(5) . ?
C204 C211 1.428(6) . ?
C205 C206 1.438(5) . ?
C206 C207 1.389(5) . ?
C207 C208 1.407(5) . ?
C207 C212 1.423(5) . ?
C208 C209 1.346(6) . ?
C209 C210 1.382(5) . ?
C211 C212 1.345(6) . ?
C106 C106 1.326(10) 2 ?
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
O13 H13 O2W 0.859(18) 1.790(19) 2.645(4) 173(4) 2
O23 H23 O3W 0.879(18) 1.81(2) 2.669(4) 166(4) 6_565
O33 H33 O1W 0.858(18) 1.84(2) 2.682(4) 168(4) .
O1W H1WA O12 0.843(18) 2.04(2) 2.855(4) 163(4) .
O1W H1WB O32 0.894(19) 1.86(2) 2.751(4) 178(5) 4
O2W H2WA O22 0.867(18) 1.90(2) 2.740(4) 163(4) .
O2W H2WB O22 0.847(18) 1.952(19) 2.798(4) 176(4) 5_565
O3W H3WA O32 0.863(19) 1.98(3) 2.796(4) 158(5) 4_545
O3W H3WB O12 0.841(19) 1.92(2) 2.751(4) 167(4) 1_545
C13 H13A O11 0.96 2.57 3.424(5) 147.6 2
C101 H101 O11 0.93 2.60 3.082(5) 112.9 .
C203 H203 O2W 0.93 2.52 3.437(6) 168.0 1_565
