#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/81/4508119.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_4508119
loop_
_publ_author_name
'Wang, Fang'
'Jing, Xuemin'
'Zheng, Bing'
'Li, Guanghua'
'Zeng, Guang'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Four Cd-Based Metal--Organic Frameworks with Structural Varieties Derived
 from the Replacement of Organic Linkers
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3522
_journal_paper_doi               10.1021/cg400486q
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C23 H16 Cd N3 O4.50'
_chemical_formula_sum            'C23 H16 Cd N3 O4.5'
_chemical_formula_weight         518.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.827(4)
_cell_length_b                   10.148(2)
_cell_length_c                   11.790(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2397.0(9)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9472
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0569
_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)+(0.0915P)²+14.1173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                1996
_reflns_number_total             2230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400486q_si_001.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2397.1(8)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C23 H16 Cd N3 O4.50'
_cod_database_code               4508119
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'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.35663(3) 0.5000 0.17446(5) 0.0275(3) Uani 1 2 d S . .
O1 O 0.4424(2) 0.6498(4) 0.1953(5) 0.0489(13) Uani 1 1 d . . .
O2 O 0.3465(2) 0.7500(5) 0.1754(5) 0.0569(15) Uani 1 1 d . . .
N1 N 0.7402(4) 1.0000 0.1304(7) 0.0386(18) Uani 1 2 d S . .
C1 C 0.7037(13) 0.899(2) 0.114(2) 0.051(6) Uani 0.65 1 d P A 1
C1' C 0.714(2) 0.880(5) 0.161(5) 0.064(17) Uani 0.35 1 d P . 2
C2 C 0.6394(5) 0.8879(10) 0.1231(12) 0.035(2) Uani 0.65 1 d P A 1
C2' C 0.6475(13) 0.886(2) 0.182(2) 0.043(7) Uani 0.35 1 d PU . 2
C3 C 0.6086(4) 1.0000 0.1481(8) 0.0336(19) Uani 1 2 d S . 2
C4 C 0.5392(4) 1.0000 0.1610(8) 0.0332(19) Uani 1 2 d S . 2
C5 C 0.5067(3) 0.8818(6) 0.1687(6) 0.0362(14) Uani 1 1 d . . 2
H5 H 0.5287 0.8022 0.1674 0.100 Uiso 1 1 calc . B 2
C6 C 0.4412(3) 0.8819(6) 0.1784(6) 0.0324(13) Uani 1 1 d . . 2
C7 C 0.4094(4) 1.0000 0.1834(8) 0.0328(19) Uani 1 2 d S . 2
H7 H 0.3660 1.0000 0.1904 0.100 Uiso 1 2 calc S C 2
C8 C 0.4078(3) 0.7512(6) 0.1841(6) 0.0365(14) Uani 1 1 d . . 2
N2 N 0.3589(5) 0.5144(16) 0.3757(6) 0.045(3) Uani 0.50 1 d PG . 2
C9 C 0.4091(4) 0.4498(14) 0.4592(8) 0.062(5) Uani 0.50 1 d PG . 2
C10 C 0.4085(4) 0.4490(14) 0.5768(7) 0.066(5) Uani 0.50 1 d PG . 2
C11 C 0.3577(5) 0.5128(17) 0.6109(6) 0.045(3) Uani 0.50 1 d PG . 2
C12 C 0.3075(5) 0.5775(15) 0.5273(9) 0.086(6) Uani 0.50 1 d PGU . 2
C13 C 0.3081(5) 0.5783(15) 0.4097(8) 0.073(5) Uani 0.50 1 d PGU . 2
N3 N 0.3507(4) 0.5000 0.9719(7) 0.0392(18) Uani 1 2 d S . 2
C14 C 0.4070(5) 0.5000 0.9429(9) 0.053(3) Uani 1 2 d S . 2
H14 H 0.4463 0.5000 1.0038 0.100 Uiso 1 2 calc S D 2
C15 C 0.4126(5) 0.5000 0.8261(9) 0.052(3) Uani 1 2 d S . 2
H15 H 0.4540 0.5000 0.8104 0.100 Uiso 1 2 calc S E 2
C16 C 0.3552(5) 0.5000 0.7383(8) 0.043(2) Uani 1 2 d S . 2
C17 C 0.2949(7) 0.5000 0.7654(13) 0.076(4) Uani 1 2 d SU . 2
H17 H 0.2549 0.5000 0.7060 0.100 Uiso 1 2 calc S F 2
C18 C 0.2953(7) 0.5000 0.8821(12) 0.071(3) Uani 1 2 d SU . 2
H18 H 0.2544 0.5000 0.8998 0.100 Uiso 1 2 calc S G 2
O1W O 0.5000 1.0000 0.5000 0.058(11) Uani 0.25 4 d SPU . 2
O2W O 0.460(3) 1.0000 0.510(4) 0.038(11) Uani 0.13 2 d SPU . 2
O3W O 0.473(2) 1.099(4) 0.508(4) 0.053(10) Uani 0.13 1 d PU . 2
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
O1 Cd1 O1 82.5(2) . 6_565
O1 Cd1 N1 138.57(12) . 3_445
O1 Cd1 N1 138.57(12) 6_565 3_445
O1 Cd1 N3 86.12(19) . 1_554
O1 Cd1 N3 86.12(19) 6_565 1_554
N1 Cd1 N3 90.6(3) 3_445 1_554
O1 Cd1 N2 97.6(3) . 6_565
O1 Cd1 N2 92.9(4) 6_565 6_565
N1 Cd1 N2 87.6(3) 3_445 6_565
N3 Cd1 N2 176.0(4) 1_554 6_565
O1 Cd1 N2 92.9(4) . .
O1 Cd1 N2 97.6(3) 6_565 .
N1 Cd1 N2 87.6(3) 3_445 .
N3 Cd1 N2 176.0(4) 1_554 .
N2 Cd1 N2 7.1(8) 6_565 .
O1 Cd1 O2 53.53(15) . .
O1 Cd1 O2 135.97(15) 6_565 .
N1 Cd1 O2 85.34(10) 3_445 .
N3 Cd1 O2 91.32(13) 1_554 .
N2 Cd1 O2 92.1(4) 6_565 .
N2 Cd1 O2 85.0(4) . .
O1 Cd1 O2 135.97(15) . 6_565
O1 Cd1 O2 53.53(15) 6_565 6_565
N1 Cd1 O2 85.34(10) 3_445 6_565
N3 Cd1 O2 91.32(13) 1_554 6_565
N2 Cd1 O2 85.0(4) 6_565 6_565
N2 Cd1 O2 92.1(4) . 6_565
O2 Cd1 O2 170.3(2) . 6_565
O1 Cd1 C8 26.60(17) . .
O1 Cd1 C8 109.04(18) 6_565 .
N1 Cd1 C8 112.05(13) 3_445 .
N3 Cd1 C8 87.38(15) 1_554 .
N2 Cd1 C8 96.6(4) 6_565 .
N2 Cd1 C8 90.0(4) . .
O2 Cd1 C8 26.97(16) . .
O2 Cd1 C8 162.56(17) 6_565 .
O1 Cd1 C8 109.04(18) . 6_565
O1 Cd1 C8 26.60(17) 6_565 6_565
N1 Cd1 C8 112.05(13) 3_445 6_565
N3 Cd1 C8 87.38(15) 1_554 6_565
N2 Cd1 C8 90.0(4) 6_565 6_565
N2 Cd1 C8 96.6(4) . 6_565
O2 Cd1 C8 162.56(17) . 6_565
O2 Cd1 C8 26.97(16) 6_565 6_565
C8 Cd1 C8 135.6(3) . 6_565
C8 O1 Cd1 97.2(4) . .
C8 O2 Cd1 85.8(4) . .
C1 N1 C1 109(2) . 6_575
C1 N1 C1' 118.5(12) . 6_575
C1 N1 C1' 24(3) 6_575 6_575
C1 N1 C1' 24(3) . .
C1 N1 C1' 118.5(12) 6_575 .
C1' N1 C1' 118(4) 6_575 .
C1 N1 Cd1 125.4(11) . 3
C1 N1 Cd1 125.4(11) 6_575 3
C1' N1 Cd1 113.1(16) 6_575 3
C1' N1 Cd1 113.1(16) . 3
N1 C1 C2 128(2) . .
N1 C1' C2' 117(3) . .
C3 C2' C1' 119(2) . .
C2' C3 C2' 111(2) 6_575 .
C2' C3 C4 118.2(11) 6_575 .
C2' C3 C4 118.2(11) . .
C5 C4 C5 119.0(7) . 6_575
C5 C4 C3 120.5(4) . .
C5 C4 C3 120.5(4) 6_575 .
C4 C5 C6 120.4(6) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 119.7(5) . .
C7 C6 C8 122.0(5) . .
C5 C6 C8 118.4(5) . .
C6 C7 C6 120.8(7) 6_575 .
C6 C7 H7 119.6 6_575 .
C6 C7 H7 119.6 . .
O1 C8 O2 123.3(6) . .
O1 C8 C6 118.2(5) . .
O2 C8 C6 118.6(6) . .
O1 C8 Cd1 56.2(3) . .
O2 C8 Cd1 67.2(4) . .
C6 C8 Cd1 172.1(4) . .
N2 N2 C9 106.5(12) 6_565 6_565
N2 N2 C9 61.8(5) 6_565 .
C9 N2 C9 44.7(12) 6_565 .
N2 N2 C13 117.8(5) 6_565 .
C9 N2 C13 99.9(7) 6_565 .
C9 N2 C13 120.0 . .
N2 N2 C13 52.6(9) 6_565 6_565
C9 N2 C13 116.5(7) 6_565 6_565
C9 N2 C13 88.0(5) . 6_565
C13 N2 C13 65.2(9) . 6_565
N2 N2 Cd1 86.4(4) 6_565 .
C9 N2 Cd1 125.4(7) 6_565 .
C9 N2 Cd1 119.1(6) . .
C13 N2 Cd1 120.7(5) . .
C13 N2 Cd1 113.3(11) 6_565 .
C9 C9 N2 73.5(14) 6_565 6_565
C9 C9 C10 90.3 6_565 .
N2 C9 C10 122.8(2) 6_565 .
C9 C9 N2 61.8 6_565 .
N2 C9 N2 11.7(14) 6_565 .
C10 C9 N2 120.0 . .
C9 C9 C10 53.5(8) 6_565 6_565
N2 C9 C10 105.4(11) 6_565 6_565
C10 C9 C10 36.8(8) . 6_565
N2 C9 C10 96.8(5) . 6_565
C10 C10 C11 72.5(15) 6_565 6_565
C10 C10 C9 89.7 6_565 .
C11 C10 C9 122.7(3) 6_565 .
C10 C10 C11 62.2 6_565 .
C11 C10 C11 10.3(15) 6_565 .
C9 C10 C11 120.0 . .
C10 C10 C9 53.5(7) 6_565 6_565
C11 C10 C9 104.9(12) 6_565 6_565
C9 C10 C9 36.1(7) . 6_565
C11 C10 C9 97.3(5) . 6_565
C11 C11 C10 107.5(12) 6_565 6_565
C11 C11 C12 118.2 6_565 .
C10 C11 C12 99.2(7) 6_565 .
C11 C11 C10 62.2 6_565 .
C10 C11 C10 45.3(12) 6_565 .
C12 C11 C10 120.0 . .
C11 C11 C16 85.1(12) 6_565 .
C10 C11 C16 125.8(10) 6_565 .
C12 C11 C16 121.2(7) . .
C10 C11 C16 118.6(8) . .
C11 C11 C12 53.2(10) 6_565 6_565
C10 C11 C12 117.0(7) 6_565 6_565
C12 C11 C12 64.9(9) . 6_565
C10 C11 C12 88.6(5) . 6_565
C16 C11 C12 112.5(14) . 6_565
C11 C12 C13 120.0 . .
C11 C12 C11 8.6(11) . 6_565
C13 C12 C11 117.1(4) . 6_565
C11 C12 C12 61.8 . 6_565
C13 C12 C12 90.3 . 6_565
C11 C12 C12 53.2(11) 6_565 6_565
C12 C13 N2 120.0 . .
C12 C13 N2 116.6(5) . 6_565
N2 C13 N2 9.6(10) . 6_565
C12 C13 C13 89.7 . 6_565
N2 C13 C13 62.2 . 6_565
N2 C13 C13 52.6(10) 6_565 6_565
C14 N3 C18 115.8(9) . .
C14 N3 Cd1 117.5(6) . 1_556
C18 N3 Cd1 126.6(7) . 1_556
N3 C14 C15 125.0(9) . .
N3 C14 H14 117.5 . .
C15 C14 H14 117.5 . .
C16 C15 C14 117.1(9) . .
C16 C15 H15 121.4 . .
C14 C15 H15 121.4 . .
C15 C16 C17 119.6(10) . .
C15 C16 C11 119.7(8) . .
C17 C16 C11 120.5(10) . .
C15 C16 C11 119.7(9) . 6_565
C17 C16 C11 120.5(10) . 6_565
C11 C16 C11 9.8(13) . 6_565
C18 C17 C16 118.4(13) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
N3 C18 C17 124.0(13) . .
N3 C18 H18 118.0 . .
C17 C18 H18 118.0 . .
O2W O1W O2W 180.0(9) 5_676 .
O2W O1W O3W 59(2) 5_676 2_656
O2W O1W O3W 120.6(19) . 2_656
O2W O1W O3W 121(2) 5_676 .
O2W O1W O3W 59(2) . .
O3W O1W O3W 61(4) 2_656 .
O2W O1W O3W 59(2) 5_676 5_676
O2W O1W O3W 121(2) . 5_676
O3W O1W O3W 119(4) 2_656 5_676
O3W O1W O3W 180.000(16) . 5_676
O2W O1W O3W 120.6(19) 5_676 6_575
O2W O1W O3W 59(2) . 6_575
O3W O1W O3W 180(3) 2_656 6_575
O3W O1W O3W 119(4) . 6_575
O3W O1W O3W 61(4) 5_676 6_575
O1W O2W O3W 75(4) . .
O1W O2W O3W 75(4) . 6_575
O3W O2W O3W 149(7) . 6_575
O1W O2W O2W 0.0(4) . 5_676
O3W O2W O2W 75(4) . 5_676
O3W O2W O2W 75(4) 6_575 5_676
O1W O2W O3W 34.4(16) . 2_656
O3W O2W O3W 40(3) . 2_656
O3W O2W O3W 109(4) 6_575 2_656
O2W O2W O3W 34.4(16) 5_676 2_656
O1W O2W O3W 34.4(16) . 5_676
O3W O2W O3W 109(4) . 5_676
O3W O2W O3W 40(3) 6_575 5_676
O2W O2W O3W 34.4(16) 5_676 5_676
O3W O2W O3W 69(3) 2_656 5_676
O2W O3W O1W 46(3) . .
O2W O3W O3W 105(4) . 2_656
O1W O3W O3W 59(2) . 2_656
O2W O3W O2W 71(4) . 5_676
O1W O3W O2W 25.0(14) . 5_676
O3W O3W O2W 34.4(16) 2_656 5_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.307(4) .
Cd1 O1 2.307(4) 6_565
Cd1 N1 2.337(7) 3_445
Cd1 N3 2.358(7) 1_554
Cd1 N2 2.364(6) 6_565
Cd1 N2 2.364(6) .
Cd1 O2 2.546(6) .
Cd1 O2 2.546(6) 6_565
Cd1 C8 2.754(6) .
Cd1 C8 2.754(6) 6_565
O1 C8 1.243(8) .
O2 C8 1.252(7) .
N1 C1 1.26(3) .
N1 C1 1.26(3) 6_575
N1 C1' 1.42(4) 6_575
N1 C1' 1.42(4) .
N1 Cd1 2.337(7) 3
C1 C2 1.38(3) .
C1' C2' 1.47(5) .
C2' C3 1.41(3) .
C3 C2' 1.41(3) 6_575
C3 C4 1.494(11) .
C4 C5 1.392(7) .
C4 C5 1.392(7) 6_575
C5 C6 1.399(8) .
C5 H5 0.9300 .
C6 C7 1.379(7) .
C6 C8 1.508(8) .
C7 C6 1.379(7) 6_575
C7 H7 0.9300 .
N2 N2 0.29(3) 6_565
N2 C9 1.278(8) 6_565
N2 C9 1.3900 .
N2 C13 1.3900 .
N2 C13 1.548(18) 6_565
C9 C9 1.02(3) 6_565
C9 N2 1.278(11) 6_565
C9 C10 1.3900 .
C9 C10 1.729(17) 6_565
C10 C10 1.04(3) 6_565
C10 C11 1.290(11) 6_565
C10 C11 1.3900 .
C10 C9 1.729(17) 6_565
C11 C11 0.26(4) 6_565
C11 C10 1.290(9) 6_565
C11 C12 1.3900 .
C11 C16 1.523(11) .
C11 C12 1.530(19) 6_565
C12 C13 1.3900 .
C12 C11 1.53(2) 6_565
C12 C12 1.57(3) 6_565
C13 N2 1.548(19) 6_565
C13 C13 1.59(3) 6_565
N3 C14 1.306(12) .
N3 C18 1.337(16) .
N3 Cd1 2.358(7) 1_556
C14 C15 1.414(14) .
C14 H14 0.9300 .
C15 C16 1.350(14) .
C15 H15 0.9300 .
C16 C17 1.378(17) .
C16 C11 1.523(11) 6_565
C17 C18 1.37(2) .
C17 H17 0.9300 .
C18 H18 0.9300 .
O1W O2W 0.88(5) 5_676
O1W O2W 0.88(5) .
O1W O3W 1.17(4) 2_656
O1W O3W 1.17(4) .
O1W O3W 1.17(4) 5_676
O1W O3W 1.17(4) 6_575
O2W O3W 1.05(4) .
O2W O3W 1.05(4) 6_575
O2W O2W 1.76(10) 5_676
O2W O3W 1.79(5) 2_656
O2W O3W 1.79(5) 5_676
O3W O3W 1.20(8) 2_656
O3W O2W 1.79(5) 5_676
