#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202192.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_2202192
loop_
_publ_author_name
'Jin Yang'
'Jian-Fang Ma'
'Jing-Fu Liu'
_publ_section_title
;
 An aquazinc(II) complex of 1,10-phenanthroline with fumarate
 counter-ions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m324
_journal_page_last               m326
_journal_paper_doi               10.1107/S1600536803009619
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C12 H8 N2)2 (H2 O)2] (C4 H2 O4), 4H2 O'
_chemical_formula_moiety         'C24 H20 N4 O2 Zn 2+, C4 H2 O4 2-, 4H2 O'
_chemical_formula_sum            'C28 H30 N4 O10 Zn'
_chemical_formula_weight         647.93
_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                97.12(3)
_cell_angle_beta                 93.55(3)
_cell_angle_gamma                105.38(3)
_cell_formula_units_Z            2
_cell_length_a                   10.481(2)
_cell_length_b                   10.597(2)
_cell_length_c                   13.568(3)
_cell_measurement_reflns_used    7123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.52
_cell_volume                     1434.7(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13836
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.052P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                5423
_reflns_number_total             6500
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6105.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2202192
_cod_database_fobs_code          2202192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn 0.740215(19) 0.419239(18) 0.744324(13) 0.01881(7) Uani d . 1 . . Zn
C1 0.97086(17) 0.12752(16) 0.60677(12) 0.0216(3) Uani d . 1 . . C
C2 1.00193(17) 0.01054(16) 0.54916(12) 0.0228(3) Uani d . 1 . . C
H2 1.0253 -0.0507 0.5849 0.027 Uiso calc R 1 . . H
C3 0.54292(18) 0.02698(16) 0.86601(13) 0.0235(3) Uani d . 1 . . C
C4 0.47368(18) -0.01899(16) 0.95322(13) 0.0243(4) Uani d . 1 . . C
H4 0.3889 -0.0775 0.9411 0.029 Uiso calc R 1 . . H
C101 0.99317(18) 0.62464(17) 0.85969(13) 0.0261(4) Uani d . 1 . . C
H101 1.0266 0.6251 0.7978 0.031 Uiso calc R 1 . . H
C102 1.07059(19) 0.70882(18) 0.94182(15) 0.0306(4) Uani d . 1 . . C
H102 1.1526 0.7655 0.9340 0.037 Uiso calc R 1 . . H
C103 1.0245(2) 0.70689(18) 1.03350(14) 0.0315(4) Uani d . 1 . . C
H103 1.0749 0.7625 1.0888 0.038 Uiso calc R 1 . . H
C104 0.90064(19) 0.62054(18) 1.04408(13) 0.0263(4) Uani d . 1 . . C
C105 0.82702(17) 0.54245(16) 0.95724(12) 0.0209(3) Uani d . 1 . . C
C106 0.8483(2) 0.6072(2) 1.13893(14) 0.0342(4) Uani d . 1 . . C
H106 0.8963 0.6593 1.1965 0.041 Uiso calc R 1 . . H
C107 0.7306(2) 0.5199(2) 1.14527(13) 0.0350(5) Uani d . 1 . . C
H107 0.7007 0.5095 1.2077 0.042 Uiso calc R 1 . . H
C108 0.65013(19) 0.44266(18) 1.05770(13) 0.0272(4) Uani d . 1 . . C
C109 0.69740(17) 0.45544(16) 0.96346(12) 0.0212(3) Uani d . 1 . . C
C110 0.5225(2) 0.35677(19) 1.05962(15) 0.0321(4) Uani d . 1 . . C
H110 0.4879 0.3436 1.1202 0.039 Uiso calc R 1 . . H
C111 0.44977(19) 0.29309(18) 0.97235(15) 0.0311(4) Uani d . 1 . . C
H111 0.3649 0.2371 0.9727 0.037 Uiso calc R 1 . . H
C112 0.50449(18) 0.31296(17) 0.88209(14) 0.0259(4) Uani d . 1 . . C
H112 0.4539 0.2691 0.8230 0.031 Uiso calc R 1 . . H
C201 0.7425(2) 0.72052(18) 0.73107(14) 0.0320(4) Uani d . 1 . . C
H201 0.8287 0.7440 0.7623 0.038 Uiso calc R 1 . . H
C202 0.6849(2) 0.8212(2) 0.71208(15) 0.0402(5) Uani d . 1 . . C
H202 0.7327 0.9096 0.7294 0.048 Uiso calc R 1 . . H
C203 0.5581(2) 0.7881(2) 0.66795(14) 0.0397(5) Uani d . 1 . . C
H203 0.5179 0.8540 0.6564 0.048 Uiso calc R 1 . . H
C204 0.4882(2) 0.6552(2) 0.63988(13) 0.0321(4) Uani d . 1 . . C
C205 0.55409(18) 0.55977(18) 0.65993(12) 0.0236(4) Uani d . 1 . . C
C206 0.3553(2) 0.6121(3) 0.59199(15) 0.0416(5) Uani d . 1 . . C
H206 0.3109 0.6746 0.5797 0.050 Uiso calc R 1 . . H
C207 0.2934(2) 0.4828(3) 0.56446(15) 0.0425(5) Uani d . 1 . . C
H207 0.2068 0.4575 0.5339 0.051 Uiso calc R 1 . . H
C208 0.35877(19) 0.3835(2) 0.58153(13) 0.0329(4) Uani d . 1 . . C
C209 0.48906(17) 0.42196(18) 0.62991(12) 0.0247(4) Uani d . 1 . . C
C210 0.2998(2) 0.2477(2) 0.55319(15) 0.0426(5) Uani d . 1 . . C
H210 0.2141 0.2178 0.5209 0.051 Uiso calc R 1 . . H
C211 0.3685(2) 0.1596(2) 0.57315(16) 0.0449(6) Uani d . 1 . . C
H211 0.3299 0.0693 0.5548 0.054 Uiso calc R 1 . . H
C212 0.4980(2) 0.20611(19) 0.62162(14) 0.0343(4) Uani d . 1 . . C
H212 0.5440 0.1451 0.6347 0.041 Uiso calc R 1 . . H
N1 0.87398(14) 0.54400(14) 0.86610(10) 0.0206(3) Uani d . 1 . . N
N2 0.62515(14) 0.39140(13) 0.87679(10) 0.0210(3) Uani d . 1 . . N
N3 0.67945(15) 0.59284(14) 0.70646(10) 0.0231(3) Uani d . 1 . . N
N4 0.55703(15) 0.33404(14) 0.64942(10) 0.0244(3) Uani d . 1 . . N
O1 0.95813(14) 0.12353(13) 0.69809(9) 0.0286(3) Uani d . 1 . . O
O2 0.95872(15) 0.22148(13) 0.56302(10) 0.0343(3) Uani d . 1 . . O
O3 0.66783(13) 0.07833(13) 0.87957(9) 0.0285(3) Uani d . 1 . . O
O4 0.47281(13) 0.01526(13) 0.78560(9) 0.0294(3) Uani d . 1 . . O
OW1 0.88141(14) 0.43684(12) 0.64255(10) 0.0288(3) Uani d D 1 . . O
OW2 0.76621(13) 0.23559(12) 0.75192(10) 0.0260(3) Uani d D 1 . . O
OW3 0.03549(17) 0.67433(14) 0.61186(11) 0.0406(4) Uani d D 1 . . O
OW4 0.21277(19) 0.85772(18) 0.75020(14) 0.0494(4) Uani d . 1 . . O
OW5 0.82287(15) 0.92593(16) 0.95644(13) 0.0407(3) Uani d D 1 . . O
OW6 0.04139(16) 0.98998(17) 0.84401(11) 0.0418(4) Uani d D 1 . . O
H32 0.039(3) 0.710(2) 0.5553(14) 0.050(7) Uiso d D 1 . . H
H21 0.729(2) 0.183(2) 0.7917(16) 0.050(7) Uiso d D 1 . . H
H22 0.8345(19) 0.204(2) 0.7301(16) 0.039(6) Uiso d D 1 . . H
H12 0.908(3) 0.368(2) 0.6194(19) 0.056(8) Uiso d D 1 . . H
H31 0.101(2) 0.727(2) 0.6501(18) 0.060(8) Uiso d D 1 . . H
H52 0.783(3) 0.979(2) 0.937(2) 0.058(8) Uiso d D 1 . . H
H61 0.026(3) 1.035(3) 0.796(2) 0.092(11) Uiso d D 1 . . H
H11 0.937(2) 0.5146(19) 0.6293(19) 0.057(8) Uiso d D 1 . . H
H51 0.853(3) 0.939(3) 1.0196(15) 0.085(11) Uiso d D 1 . . H
H62 -0.033(3) 0.972(4) 0.875(2) 0.107(13) Uiso d D 1 . . H
H42 0.164(3) 0.897(3) 0.775(2) 0.052(8) Uiso d . 1 . . H
H41 0.290(3) 0.911(3) 0.757(2) 0.059(8) Uiso d . 1 . . H
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'
Zn Zn 0.2839 1.4301 '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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
OW1 Zn OW2 . 85.59(6) yes
OW1 Zn N1 . 95.04(6) yes
OW1 Zn N2 . 166.71(5) yes
OW1 Zn N3 . 93.27(6) yes
OW1 Zn N4 . 102.31(6) yes
OW2 Zn N1 . 103.74(6) yes
OW2 Zn N2 . 86.94(6) yes
OW2 Zn N3 . 166.82(5) yes
OW2 Zn N4 . 91.16(6) yes
N1 Zn N2 . 76.09(6) yes
N1 Zn N3 . 89.43(6) yes
N1 Zn N4 . 157.97(6) yes
N2 Zn N3 . 96.48(6) yes
N2 Zn N4 . 88.81(6) yes
N3 Zn N4 . 76.23(6) yes
O2 C1 O1 . 123.89(15) ?
O2 C1 C2 . 119.60(15) ?
O1 C1 C2 . 116.52(15) ?
C2 C2 C1 2_756 124.0(2) ?
C2 C2 H2 2_756 118.0 ?
C1 C2 H2 . 118.0 ?
O4 C3 O3 . 124.88(16) ?
O4 C3 C4 . 117.41(16) ?
O3 C3 C4 . 117.69(16) ?
C4 C4 C3 2_657 123.5(2) ?
C4 C4 H4 2_657 118.2 ?
C3 C4 H4 . 118.2 ?
N1 C101 C102 . 122.94(17) ?
N1 C101 H101 . 118.5 ?
C102 C101 H101 . 118.5 ?
C103 C102 C101 . 119.27(18) ?
C103 C102 H102 . 120.4 ?
C101 C102 H102 . 120.4 ?
C102 C103 C104 . 119.64(17) ?
C102 C103 H103 . 120.2 ?
C104 C103 H103 . 120.2 ?
C103 C104 C105 . 117.51(17) ?
C103 C104 C106 . 123.08(17) ?
C105 C104 C106 . 119.40(18) ?
N1 C105 C104 . 122.53(16) ?
N1 C105 C109 . 117.71(15) ?
C104 C105 C109 . 119.75(16) ?
C107 C106 C104 . 120.68(18) ?
C107 C106 H106 . 119.7 ?
C104 C106 H106 . 119.7 ?
C106 C107 C108 . 121.38(17) ?
C106 C107 H107 . 119.3 ?
C108 C107 H107 . 119.3 ?
C110 C108 C109 . 117.08(18) ?
C110 C108 C107 . 123.62(17) ?
C109 C108 C107 . 119.25(18) ?
N2 C109 C108 . 123.06(17) ?
N2 C109 C105 . 117.59(15) ?
C108 C109 C105 . 119.34(16) ?
C111 C110 C108 . 119.72(17) ?
C111 C110 H110 . 120.1 ?
C108 C110 H110 . 120.1 ?
C110 C111 C112 . 119.15(18) ?
C110 C111 H111 . 120.4 ?
C112 C111 H111 . 120.4 ?
N2 C112 C111 . 123.19(18) ?
N2 C112 H112 . 118.4 ?
C111 C112 H112 . 118.4 ?
N3 C201 C202 . 122.9(2) ?
N3 C201 H201 . 118.5 ?
C202 C201 H201 . 118.5 ?
C203 C202 C201 . 119.1(2) ?
C203 C202 H202 . 120.5 ?
C201 C202 H202 . 120.5 ?
C202 C203 C204 . 120.12(18) ?
C202 C203 H203 . 119.9 ?
C204 C203 H203 . 119.9 ?
C203 C204 C205 . 117.32(19) ?
C203 C204 C206 . 123.59(19) ?
C205 C204 C206 . 119.1(2) ?
N3 C205 C204 . 122.55(18) ?
N3 C205 C209 . 117.56(16) ?
C204 C205 C209 . 119.89(17) ?
C207 C206 C204 . 121.2(2) ?
C207 C206 H206 . 119.4 ?
C204 C206 H206 . 119.4 ?
C206 C207 C208 . 121.06(19) ?
C206 C207 H207 . 119.5 ?
C208 C207 H207 . 119.5 ?
C210 C208 C209 . 117.2(2) ?
C210 C208 C207 . 123.5(2) ?
C209 C208 C207 . 119.4(2) ?
N4 C209 C208 . 122.89(18) ?
N4 C209 C205 . 117.77(16) ?
C208 C209 C205 . 119.33(17) ?
C211 C210 C208 . 119.71(19) ?
C211 C210 H210 . 120.1 ?
C208 C210 H210 . 120.1 ?
C210 C211 C212 . 119.6(2) ?
C210 C211 H211 . 120.2 ?
C212 C211 H211 . 120.2 ?
N4 C212 C211 . 122.3(2) ?
N4 C212 H212 . 118.8 ?
C211 C212 H212 . 118.8 ?
C101 N1 C105 . 118.04(15) ?
C101 N1 Zn . 126.51(12) ?
C105 N1 Zn . 115.38(11) ?
C112 N2 C109 . 117.78(15) ?
C112 N2 Zn . 129.07(12) ?
C109 N2 Zn . 112.79(11) ?
C201 N3 C205 . 117.98(16) ?
C201 N3 Zn . 129.06(13) ?
C205 N3 Zn . 112.62(12) ?
C212 N4 C209 . 118.31(17) ?
C212 N4 Zn . 126.62(14) ?
C209 N4 Zn . 114.31(12) ?
Zn OW1 H12 . 120.3(18) ?
Zn OW1 H11 . 126.1(16) ?
H12 OW1 H11 . 112(2) ?
Zn OW2 H21 . 124.7(17) ?
Zn OW2 H22 . 127.6(15) ?
H21 OW2 H22 . 105(2) ?
H32 OW3 H31 . 103(2) ?
H42 OW4 H41 . 107(3) ?
H52 OW5 H51 . 117(3) ?
H61 OW6 H62 . 105(3) ?
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
Zn OW1 . 2.0742(14) yes
Zn OW2 . 2.0493(13) yes
Zn N1 . 2.1522(16) yes
Zn N2 . 2.2323(15) yes
Zn N3 . 2.2065(15) yes
Zn N4 . 2.1554(17) yes
C1 O2 . 1.251(2) ?
C1 O1 . 1.259(2) ?
C1 C2 . 1.503(2) ?
C2 C2 2_756 1.321(3) ?
C2 H2 . 0.9300 ?
C3 O4 . 1.251(2) ?
C3 O3 . 1.269(2) ?
C3 C4 . 1.492(2) ?
C4 C4 2_657 1.322(4) ?
C4 H4 . 0.9300 ?
C101 N1 . 1.328(2) ?
C101 C102 . 1.398(3) ?
C101 H101 . 0.9300 ?
C102 C103 . 1.362(3) ?
C102 H102 . 0.9300 ?
C103 C104 . 1.404(3) ?
C103 H103 . 0.9300 ?
C104 C105 . 1.406(2) ?
C104 C106 . 1.438(3) ?
C105 N1 . 1.359(2) ?
C105 C109 . 1.440(2) ?
C106 C107 . 1.346(3) ?
C106 H106 . 0.9300 ?
C107 C108 . 1.436(3) ?
C107 H107 . 0.9300 ?
C108 C110 . 1.409(3) ?
C108 C109 . 1.409(2) ?
C109 N2 . 1.355(2) ?
C110 C111 . 1.362(3) ?
C110 H110 . 0.9300 ?
C111 C112 . 1.400(3) ?
C111 H111 . 0.9300 ?
C112 N2 . 1.328(2) ?
C112 H112 . 0.9300 ?
C201 N3 . 1.329(2) ?
C201 C202 . 1.400(3) ?
C201 H201 . 0.9300 ?
C202 C203 . 1.360(3) ?
C202 H202 . 0.9300 ?
C203 C204 . 1.396(3) ?
C203 H203 . 0.9300 ?
C204 C205 . 1.410(2) ?
C204 C206 . 1.431(3) ?
C205 N3 . 1.359(2) ?
C205 C209 . 1.433(3) ?
C206 C207 . 1.345(3) ?
C206 H206 . 0.9300 ?
C207 C208 . 1.434(3) ?
C207 H207 . 0.9300 ?
C208 C210 . 1.400(3) ?
C208 C209 . 1.410(3) ?
C209 N4 . 1.355(2) ?
C210 C211 . 1.364(4) ?
C210 H210 . 0.9300 ?
C211 C212 . 1.404(3) ?
C211 H211 . 0.9300 ?
C212 N4 . 1.328(2) ?
C212 H212 . 0.9300 ?
OW1 H12 . 0.874(17) ?
OW1 H11 . 0.919(17) ?
OW2 H21 . 0.861(16) ?
OW2 H22 . 0.919(16) ?
OW3 H32 . 0.897(16) ?
OW3 H31 . 0.852(17) ?
OW4 H42 . 0.80(3) ?
OW4 H41 . 0.85(3) ?
OW5 H52 . 0.838(17) ?
OW5 H51 . 0.877(18) ?
OW6 H61 . 0.890(18) ?
OW6 H62 . 0.894(19) ?
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
OW1 H11 OW3 1_655 0.92(2) 1.79(2) 2.702(2) 174(2)
OW3 H32 O2 2_666 0.90(2) 1.84(2) 2.736(2) 178(2)
OW5 H51 OW6 2_677 0.88(2) 2.04(2) 2.898(2) 165(2)
OW4 H41 O4 1_565 0.85(3) 1.93(3) 2.770(2) 172(3)
OW5 H52 O3 1_565 0.84(3) 1.99(3) 2.817(2) 170(2)
OW6 H61 O1 1_465 0.89(3) 1.92(3) 2.796(2) 169(3)
OW1 H12 O2 . 0.87(3) 1.87(3) 2.7399(19) 177(3)
OW2 H22 O1 . 0.92(2) 1.78(2) 2.6877(18) 172(2)
OW2 H21 O3 . 0.86(2) 1.76(2) 2.6202(19) 175(2)
OW3 H31 OW4 . 0.85(2) 1.90(2) 2.739(3) 166(2)
OW4 H42 OW6 . 0.80(3) 2.02(3) 2.826(3) 177(3)
OW6 H62 OW5 1_455 0.90(3) 1.92(3) 2.810(2) 171(3)
