#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:47:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179155 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311663.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_4311663
loop_
_publ_author_name
'Jun Tao'
'Zhi-Jie Ma'
'Rong-Bin Huang'
'Lan-Sun Zheng'
_publ_contact_author
;
      Dr. Jun Tao
      Department of Chemistry
      State Key Laboratory for Physical Chemistry of Solid Surface
      Xiamen University
      Xiamen, 361005
      P. R. China
;
_publ_contact_author_email       taojun@jingxian.xmu.edu.cn
_publ_contact_author_fax         '86 20 2183047'
_publ_contact_author_phone       '86 592 2185191'
_publ_section_title
;
 Synthesis and Characterization of a Tetrazolate-Bridged Coordination
 Framework Encapsulating D2h-Symmetric Cyclic (H2O)4 Cluster Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6133
_journal_page_last               6135
_journal_paper_doi               10.1021/ic0492946
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C48 H80 Cd3 N32 O14'
_chemical_formula_weight         1666.64
_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                92.6150(10)
_cell_angle_beta                 112.6750(10)
_cell_angle_gamma                109.0400(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8400(6)
_cell_length_b                   12.3247(6)
_cell_length_c                   13.7362(6)
_cell_measurement_temperature    173(2)
_cell_volume                     1714.25(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19631
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.9062
_exptl_absorpt_correction_T_min  0.7802
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.567
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0317
_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)+(0.0426P)²+1.2685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                6985
_reflns_number_total             7859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492946si20040531_102455_1.cif
_cod_data_source_block           complex2
_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 
;
_cod_database_code               4311663
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.5000 0.01271(6) Uani 1 2 d S . .
Cd2 Cd -0.115087(16) 0.766684(14) 0.539164(13) 0.01526(6) Uani 1 1 d . . .
N1 N -0.2541(2) 0.47723(19) 0.26674(16) 0.0204(4) Uani 1 1 d . . .
N2 N -0.1839(2) 0.53012(18) 0.36988(16) 0.0182(4) Uani 1 1 d . . .
N3 N -0.20958(19) 0.62361(18) 0.38698(16) 0.0179(4) Uani 1 1 d . . .
N4 N -0.2971(2) 0.63512(19) 0.29502(17) 0.0204(4) Uani 1 1 d . . .
C1 C -0.3223(2) 0.5444(2) 0.22303(19) 0.0179(5) Uani 1 1 d . . .
C2 C -0.4133(2) 0.5216(2) 0.10845(19) 0.0190(5) Uani 1 1 d . . .
C3 C -0.4733(3) 0.6002(2) 0.0687(2) 0.0253(6) Uani 1 1 d . . .
H3A H -0.4553 0.6690 0.1153 0.030 Uiso 1 1 calc R . .
C4 C -0.4403(3) 0.4225(2) 0.0394(2) 0.0268(6) Uani 1 1 d . . .
H4A H -0.3993 0.3688 0.0660 0.032 Uiso 1 1 calc R . .
N5 N -0.0669(2) 0.65206(19) 0.76034(17) 0.0222(4) Uani 1 1 d . . .
N6 N -0.0729(2) 0.64337(19) 0.66103(17) 0.0201(4) Uani 1 1 d . . .
N7 N -0.0521(2) 0.54930(18) 0.63721(16) 0.0193(4) Uani 1 1 d . . .
N8 N -0.0313(2) 0.49386(19) 0.71902(17) 0.0217(4) Uani 1 1 d . . .
C5 C -0.0407(2) 0.5587(2) 0.7934(2) 0.0194(5) Uani 1 1 d . . .
C6 C -0.0197(3) 0.5305(2) 0.9002(2) 0.0203(5) Uani 1 1 d . . .
C7 C 0.0635(3) 0.4705(2) 0.9432(2) 0.0237(5) Uani 1 1 d . . .
H7A H 0.1078 0.4511 0.9044 0.028 Uiso 1 1 calc R . .
C8 C -0.0823(3) 0.5610(2) 0.9582(2) 0.0234(5) Uani 1 1 d . . .
H8A H -0.1378 0.6034 0.9301 0.028 Uiso 1 1 calc R . .
N9 N -0.2337(2) 0.26274(18) 0.49062(18) 0.0205(4) Uani 1 1 d . . .
N10 N -0.11887(19) 0.29937(17) 0.48325(17) 0.0181(4) Uani 1 1 d . . .
N11 N -0.08357(19) 0.20961(17) 0.47289(17) 0.0170(4) Uani 1 1 d . . .
N12 N -0.1751(2) 0.11209(18) 0.47392(17) 0.0192(4) Uani 1 1 d . . .
C9 C -0.2661(2) 0.1472(2) 0.4845(2) 0.0181(5) Uani 1 1 d . . .
C10 C -0.3861(2) 0.0706(2) 0.4919(2) 0.0193(5) Uani 1 1 d . . .
C11 C -0.4053(3) -0.0442(2) 0.5037(2) 0.0244(5) Uani 1 1 d . . .
H11A H -0.3405 -0.0750 0.5064 0.029 Uiso 1 1 calc R . .
C12 C -0.4816(3) 0.1139(2) 0.4887(2) 0.0250(6) Uani 1 1 d . . .
H12A H -0.4691 0.1927 0.4811 0.030 Uiso 1 1 calc R . .
O1 O -0.0081(2) 0.91649(18) 0.68404(17) 0.0353(5) Uani 1 1 d . . .
C13 C -0.0228(3) 1.0082(3) 0.6948(2) 0.0323(6) Uani 1 1 d . . .
H13A H -0.0988 1.0155 0.6417 0.039 Uiso 1 1 calc R . .
N13 N 0.0577(2) 1.0988(2) 0.7741(2) 0.0298(5) Uani 1 1 d . . .
C14 C 0.0303(4) 1.2055(3) 0.7787(3) 0.0521(9) Uani 1 1 d . . .
H14A H -0.0536 1.1946 0.7183 0.078 Uiso 1 1 calc R . .
H14B H 0.1014 1.2707 0.7742 0.078 Uiso 1 1 calc R . .
H14C H 0.0247 1.2230 0.8466 0.078 Uiso 1 1 calc R . .
C15 C 0.1778(4) 1.0978(4) 0.8566(3) 0.0588(11) Uani 1 1 d . . .
H15A H 0.1839 1.0214 0.8443 0.088 Uiso 1 1 calc R . .
H15B H 0.1774 1.1122 0.9272 0.088 Uiso 1 1 calc R . .
H15C H 0.2536 1.1592 0.8543 0.088 Uiso 1 1 calc R . .
O2 O -0.31327(18) 0.72231(19) 0.55471(16) 0.0301(4) Uani 1 1 d . . .
C16 C -0.3130(3) 0.7310(3) 0.6447(2) 0.0292(6) Uani 1 1 d . . .
H16A H -0.2349 0.7837 0.7026 0.035 Uiso 1 1 calc R . .
N14 N -0.4132(2) 0.6724(2) 0.6671(2) 0.0304(5) Uani 1 1 d . . .
C17 C -0.4021(4) 0.6860(4) 0.7768(3) 0.0536(10) Uani 1 1 d . . .
H17A H -0.3149 0.7437 0.8250 0.080 Uiso 1 1 calc R . .
H17B H -0.4134 0.6106 0.8000 0.080 Uiso 1 1 calc R . .
H17C H -0.4705 0.7128 0.7793 0.080 Uiso 1 1 calc R . .
C18 C -0.5367(3) 0.5897(3) 0.5842(3) 0.0357(7) Uani 1 1 d . . .
H18A H -0.5321 0.5883 0.5145 0.054 Uiso 1 1 calc R . .
H18B H -0.6092 0.6136 0.5808 0.054 Uiso 1 1 calc R . .
H18C H -0.5523 0.5114 0.6016 0.054 Uiso 1 1 calc R . .
O3 O -0.5804(3) 0.0761(2) 0.0924(2) 0.0563(7) Uani 1 1 d . . .
C19 C -0.5033(3) 0.1161(3) 0.0530(3) 0.0368(7) Uani 1 1 d . . .
H19A H -0.5393 0.1172 -0.0217 0.044 Uiso 1 1 calc R . .
N15 N -0.3731(3) 0.1581(2) 0.1061(2) 0.0359(6) Uani 1 1 d . . .
C20 C -0.2878(4) 0.2026(4) 0.0532(4) 0.0534(10) Uani 1 1 d . . .
H20A H -0.3416 0.1953 -0.0235 0.080 Uiso 1 1 calc R . .
H20B H -0.2313 0.1574 0.0616 0.080 Uiso 1 1 calc R . .
H20C H -0.2328 0.2851 0.0857 0.080 Uiso 1 1 calc R . .
C21 C -0.3085(5) 0.1623(4) 0.2199(3) 0.0623(12) Uani 1 1 d . . .
H21A H -0.3751 0.1298 0.2473 0.094 Uiso 1 1 calc R . .
H21B H -0.2541 0.2437 0.2571 0.094 Uiso 1 1 calc R . .
H21C H -0.2524 0.1162 0.2326 0.094 Uiso 1 1 calc R . .
O4 O -0.5884(2) 0.1386(2) 0.75313(19) 0.0419(5) Uani 1 1 d . . .
C22 C -0.4804(3) 0.1407(3) 0.7612(3) 0.0372(7) Uani 1 1 d . . .
H22A H -0.4615 0.0723 0.7752 0.045 Uiso 1 1 calc R . .
N16 N -0.3878(3) 0.2307(2) 0.7521(2) 0.0357(6) Uani 1 1 d . . .
C23 C -0.4091(4) 0.3369(3) 0.7275(4) 0.0514(9) Uani 1 1 d . . .
H23A H -0.4982 0.3283 0.7178 0.077 Uiso 1 1 calc R . .
H23B H -0.3994 0.3519 0.6612 0.077 Uiso 1 1 calc R . .
H23C H -0.3441 0.4025 0.7868 0.077 Uiso 1 1 calc R . .
O1W O -0.1711(2) 0.88724(18) 0.42290(17) 0.0244(4) Uani 1 1 d . . .
H1WA H -0.169(3) 0.951(3) 0.441(3) 0.028(9) Uiso 1 1 d . . .
H1WB H -0.236(4) 0.856(3) 0.370(3) 0.038(10) Uiso 1 1 d . . .
O2W O -0.0521(3) 0.8447(3) 0.9156(3) 0.0524(7) Uani 1 1 d . . .
H2WA H -0.042(5) 0.804(4) 0.866(4) 0.075(15) Uiso 1 1 d . . .
H2WB H 0.014(6) 0.873(5) 0.962(4) 0.08(2) Uiso 1 1 d . . .
O3W O -0.8304(3) -0.0119(3) 0.1003(3) 0.0570(7) Uani 1 1 d . . .
H3WA H -0.851(5) 0.044(4) 0.098(4) 0.071(16) Uiso 1 1 d . . .
H3WB H -0.762(6) 0.019(5) 0.087(4) 0.093(19) Uiso 1 1 d . . .
C24 C -0.2612(3) 0.2266(4) 0.7688(3) 0.0513(9) Uani 1 1 d . . .
H24A H -0.2594 0.1503 0.7848 0.077 Uiso 1 1 calc R . .
H24B H -0.1913 0.2887 0.8293 0.077 Uiso 1 1 calc R . .
H24C H -0.2471 0.2379 0.7036 0.077 Uiso 1 1 calc 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'
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'
Cd Cd -0.8075 1.2024 '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
N7 Cd1 N7 180.000(1) 2_566 . ?
N7 Cd1 N10 88.96(7) 2_566 . ?
N7 Cd1 N10 91.04(7) . . ?
N7 Cd1 N10 91.04(7) 2_566 2_566 ?
N7 Cd1 N10 88.96(7) . 2_566 ?
N10 Cd1 N10 180.0 . 2_566 ?
N7 Cd1 N2 91.24(7) 2_566 2_566 ?
N7 Cd1 N2 88.76(7) . 2_566 ?
N10 Cd1 N2 86.03(7) . 2_566 ?
N10 Cd1 N2 93.97(7) 2_566 2_566 ?
N7 Cd1 N2 88.76(7) 2_566 . ?
N7 Cd1 N2 91.24(7) . . ?
N10 Cd1 N2 93.97(7) . . ?
N10 Cd1 N2 86.03(7) 2_566 . ?
N2 Cd1 N2 180.000(1) 2_566 . ?
O1 Cd2 O1W 92.22(8) . . ?
O1 Cd2 N3 174.85(7) . . ?
O1W Cd2 N3 85.52(7) . . ?
O1 Cd2 O2 92.07(8) . . ?
O1W Cd2 O2 90.25(7) . . ?
N3 Cd2 O2 92.57(7) . . ?
O1 Cd2 N6 86.96(8) . . ?
O1W Cd2 N6 175.17(7) . . ?
N3 Cd2 N6 95.67(7) . . ?
O2 Cd2 N6 85.03(7) . . ?
O1 Cd2 N11 90.89(8) . 2_566 ?
O1W Cd2 N11 95.33(7) . 2_566 ?
N3 Cd2 N11 84.72(7) . 2_566 ?
O2 Cd2 N11 173.57(7) . 2_566 ?
N6 Cd2 N11 89.44(7) . 2_566 ?
N2 N1 C1 104.1(2) . . ?
N3 N2 N1 109.72(19) . . ?
N3 N2 Cd1 120.77(15) . . ?
N1 N2 Cd1 127.88(15) . . ?
N2 N3 N4 109.76(19) . . ?
N2 N3 Cd2 130.06(15) . . ?
N4 N3 Cd2 119.91(15) . . ?
C1 N4 N3 104.2(2) . . ?
N4 C1 N1 112.2(2) . . ?
N4 C1 C2 123.7(2) . . ?
N1 C1 C2 124.1(2) . . ?
C4 C2 C3 119.1(2) . . ?
C4 C2 C1 120.7(2) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 C2 119.8(2) 2_465 . ?
C2 C4 C3 121.1(2) . 2_465 ?
N6 N5 C5 103.8(2) . . ?
N7 N6 N5 109.35(19) . . ?
N7 N6 Cd2 121.89(15) . . ?
N5 N6 Cd2 128.76(16) . . ?
N6 N7 N8 110.42(19) . . ?
N6 N7 Cd1 128.82(15) . . ?
N8 N7 Cd1 118.88(15) . . ?
N7 N8 C5 104.0(2) . . ?
N8 C5 N5 112.4(2) . . ?
N8 C5 C6 122.3(2) . . ?
N5 C5 C6 125.2(2) . . ?
C7 C6 C8 119.5(2) . . ?
C7 C6 C5 118.8(2) . . ?
C8 C6 C5 121.6(2) . . ?
C8 C7 C6 120.5(2) 2_567 . ?
C7 C8 C6 119.9(2) 2_567 . ?
N10 N9 C9 104.39(19) . . ?
N11 N10 N9 109.96(19) . . ?
N11 N10 Cd1 128.40(15) . . ?
N9 N10 Cd1 121.51(15) . . ?
N10 N11 N12 109.12(18) . . ?
N10 N11 Cd2 121.93(14) . 2_566 ?
N12 N11 Cd2 128.93(15) . 2_566 ?
N11 N12 C9 104.73(19) . . ?
N12 C9 N9 111.8(2) . . ?
N12 C9 C10 125.1(2) . . ?
N9 C9 C10 123.0(2) . . ?
C11 C10 C12 118.9(2) . . ?
C11 C10 C9 121.3(2) . . ?
C12 C10 C9 119.8(2) . . ?
C12 C11 C10 120.2(2) 2_456 . ?
C11 C12 C10 121.0(2) 2_456 . ?
C13 O1 Cd2 129.4(2) . . ?
O1 C13 N13 125.5(3) . . ?
C13 N13 C15 121.5(3) . . ?
C13 N13 C14 120.7(3) . . ?
C15 N13 C14 117.8(3) . . ?
C16 O2 Cd2 119.81(18) . . ?
O2 C16 N14 125.2(3) . . ?
C16 N14 C18 121.7(3) . . ?
C16 N14 C17 121.2(3) . . ?
C18 N14 C17 117.1(2) . . ?
O3 C19 N15 125.1(3) . . ?
C19 N15 C21 121.8(3) . . ?
C19 N15 C20 121.9(3) . . ?
C21 N15 C20 116.2(3) . . ?
O4 C22 N16 125.6(3) . . ?
C22 N16 C23 121.2(3) . . ?
C22 N16 C24 121.2(3) . . ?
C23 N16 C24 117.5(3) . . ?
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
Cd1 N7 2.311(2) 2_566 ?
Cd1 N7 2.311(2) . ?
Cd1 N10 2.361(2) . ?
Cd1 N10 2.361(2) 2_566 ?
Cd1 N2 2.379(2) 2_566 ?
Cd1 N2 2.379(2) . ?
Cd2 O1 2.273(2) . ?
Cd2 O1W 2.2892(19) . ?
Cd2 N3 2.303(2) . ?
Cd2 O2 2.3260(18) . ?
Cd2 N6 2.333(2) . ?
Cd2 N11 2.3454(19) 2_566 ?
N1 N2 1.333(3) . ?
N1 C1 1.344(3) . ?
N2 N3 1.317(3) . ?
N3 N4 1.339(3) . ?
N4 C1 1.331(3) . ?
C1 C2 1.473(3) . ?
C2 C4 1.378(4) . ?
C2 C3 1.393(3) . ?
C3 C4 1.390(4) 2_465 ?
C4 C3 1.390(4) 2_465 ?
N5 N6 1.336(3) . ?
N5 C5 1.341(3) . ?
N6 N7 1.313(3) . ?
N7 N8 1.326(3) . ?
N8 C5 1.329(3) . ?
C5 C6 1.469(3) . ?
C6 C7 1.390(4) . ?
C6 C8 1.391(4) . ?
C7 C8 1.381(4) 2_567 ?
C8 C7 1.381(4) 2_567 ?
N9 N10 1.332(3) . ?
N9 C9 1.338(3) . ?
N10 N11 1.324(3) . ?
N11 N12 1.335(3) . ?
N11 Cd2 2.3454(19) 2_566 ?
N12 C9 1.338(3) . ?
C9 C10 1.471(3) . ?
C10 C11 1.385(4) . ?
C10 C12 1.387(3) . ?
C11 C12 1.382(3) 2_456 ?
C12 C11 1.382(3) 2_456 ?
O1 C13 1.210(4) . ?
C13 N13 1.318(4) . ?
N13 C15 1.441(4) . ?
N13 C14 1.458(4) . ?
O2 C16 1.235(3) . ?
C16 N14 1.328(3) . ?
N14 C18 1.453(4) . ?
N14 C17 1.459(4) . ?
O3 C19 1.217(4) . ?
C19 N15 1.325(4) . ?
N15 C21 1.441(4) . ?
N15 C20 1.444(5) . ?
O4 C22 1.232(4) . ?
C22 N16 1.332(4) . ?
N16 C23 1.442(4) . ?
N16 C24 1.445(4) . ?
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 H1WA N12 0.80(4) 2.05(4) 2.847(3) 175(3) 1_565
O1W H1WB O4 0.79(4) 2.14(4) 2.844(3) 149(3) 2_466
O2W H2WA N5 0.89(5) 2.19(5) 3.033(4) 159(4) .
O2W H2WB O3W 0.75(6) 2.09(6) 2.807(5) 161(6) 1_666
O3W H3WA O2W 0.80(5) 2.03(5) 2.812(4) 165(5) 2_466
O3W H3WB O3 0.87(6) 2.00(6) 2.848(4) 165(5) .
