#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/80/2018099.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_2018099
loop_
_publ_author_name
'Wu, Shuhong'
_publ_section_title
;
 A novel three-dimensional heterometallic coordination polymer:
 poly[[diaquadi-μ₃-chlorido-μ₂-chlorido-tri-μ₃-nicotinato-tricopper(I)gadolinium(III)]
 hemihydrate]
;
_journal_coeditor_code           DN3161
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m211
_journal_page_last               m214
_journal_paper_doi               10.1107/S010827011101732X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu3 Gd (C6 H4 N O2)3 Cl3 (H2 O)2], 0.5H2 O'
_chemical_formula_moiety         'C18 H16 Cl3 Cu3 Gd N3 O8, 0.5(H2 O)'
_chemical_formula_sum            'C18 H17 Cl3 Cu3 Gd N3 O8.5'
_chemical_formula_weight         865.52
_chemical_name_systematic
;
poly[[diaquatri-μ₂-chlorido-tri-μ₃-nicotinato-
tricopper(I)gadolinium(III)] hemiydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.5390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5388(11)
_cell_length_b                   12.6589(14)
_cell_length_c                   21.400(2)
_cell_measurement_reflns_used    1702
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.449
_cell_volume                     2555.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12988
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.3945
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0420
_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)+(0.0474P)²+7.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                3561
_reflns_number_total             4591
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn3161.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd1 0.23187(3) 0.47896(3) 0.495689(16) 0.01964(12) Uani d . 1 1 . .
Cu Cu1 0.48905(12) 0.83009(10) 0.73655(6) 0.0596(4) Uani d . 1 1 . .
Cu Cu2 0.36048(10) -0.05740(8) 0.37544(5) 0.0406(3) Uani d . 1 1 . .
Cu Cu3 0.49387(13) -0.10681(11) 0.26759(6) 0.0635(4) Uani d . 1 1 . .
Cl Cl1 0.5019(2) -0.21584(15) 0.35562(10) 0.0390(5) Uani d . 1 1 . .
Cl Cl2 0.3585(2) 0.03707(17) 0.24938(10) 0.0466(5) Uani d . 1 1 . .
Cl Cl3 0.6236(3) -0.18044(19) 0.19970(12) 0.0587(7) Uani d . 1 1 . .
O O1 0.1562(5) 0.5733(4) 0.5810(2) 0.0341(12) Uani d . 1 1 . .
O O1W 0.3980(5) 0.4442(4) 0.5979(2) 0.0270(11) Uani d . 1 1 . .
H H1W 0.3645 0.4696 0.6294 0.041 Uiso d R 1 1 . .
H H2W 0.4078 0.3800 0.6094 0.041 Uiso d R 1 1 . .
O O2 -0.0710(5) 0.6146(4) 0.5804(2) 0.0352(13) Uani d . 1 1 . .
O O2W 0.3096(6) 0.5051(4) 0.3910(2) 0.0372(13) Uani d . 1 1 . .
H H3W 0.3906 0.5332 0.4016 0.056 Uiso d R 1 1 . .
H H4W 0.3179 0.4415 0.3793 0.056 Uiso d R 1 1 . .
O O3 0.3759(5) 0.3303(4) 0.4794(2) 0.0280(11) Uani d . 1 1 . .
O O4 0.5974(5) 0.3886(4) 0.4942(2) 0.0329(12) Uani d . 1 1 . .
O O5 0.0849(5) -0.3872(4) 0.4496(2) 0.0350(13) Uani d . 1 1 . .
O O6 -0.1421(5) -0.3439(4) 0.4438(2) 0.0356(13) Uani d . 1 1 . .
N N1 0.2850(7) 0.7934(5) 0.7181(3) 0.0324(15) Uani d . 1 1 . .
N N2 0.4971(7) 0.0403(5) 0.4192(3) 0.0309(15) Uani d . 1 1 . .
N N3 0.1693(6) -0.1110(5) 0.3604(3) 0.0322(15) Uani d . 1 1 . .
C C1 0.1004(7) 0.6971(5) 0.6551(3) 0.0250(16) Uani d . 1 1 . .
C C2 0.2414(7) 0.7264(6) 0.6718(3) 0.0286(17) Uani d . 1 1 . .
H H2 0.3099 0.6969 0.6489 0.034 Uiso calc R 1 1 . .
C C3 0.1882(9) 0.8330(6) 0.7516(4) 0.038(2) Uani d . 1 1 . .
H H3 0.2188 0.8791 0.7860 0.046 Uiso calc R 1 1 . .
C C4 0.0476(10) 0.8088(6) 0.7378(4) 0.042(2) Uani d . 1 1 . .
H H4 -0.0182 0.8390 0.7620 0.050 Uiso calc R 1 1 . .
C C5 0.0009(8) 0.7408(6) 0.6889(3) 0.0311(17) Uani d . 1 1 . .
H H5 -0.0969 0.7241 0.6785 0.037 Uiso calc R 1 1 . .
C C6 0.0579(8) 0.6211(6) 0.6007(3) 0.0266(16) Uani d . 1 1 . .
C C7 0.5555(7) 0.2112(5) 0.4614(3) 0.0219(15) Uani d . 1 1 . .
C C8 0.4598(7) 0.1365(6) 0.4368(3) 0.0290(17) Uani d . 1 1 . .
H H8 0.3618 0.1537 0.4320 0.035 Uiso calc R 1 1 . .
C C9 0.6366(8) 0.0164(6) 0.4279(4) 0.0368(19) Uani d . 1 1 . .
H H9 0.6650 -0.0525 0.4174 0.044 Uiso calc R 1 1 . .
C C10 0.7393(8) 0.0885(6) 0.4515(4) 0.040(2) Uani d . 1 1 . .
H H10 0.8367 0.0695 0.4570 0.048 Uiso calc R 1 1 . .
C C11 0.6988(8) 0.1886(6) 0.4671(3) 0.0289(17) Uani d . 1 1 . .
H H11 0.7677 0.2407 0.4815 0.035 Uiso calc R 1 1 . .
C C12 0.5067(7) 0.3192(5) 0.4799(3) 0.0211(15) Uani d . 1 1 . .
C C13 0.0037(7) -0.2349(5) 0.3934(3) 0.0240(15) Uani d . 1 1 . .
C C14 0.1402(7) -0.2016(6) 0.3888(3) 0.0269(16) Uani d . 1 1 . .
H H14 0.2172 -0.2449 0.4067 0.032 Uiso calc R 1 1 . .
C C15 0.0580(9) -0.0562(6) 0.3317(4) 0.043(2) Uani d . 1 1 . .
H H15 0.0759 0.0070 0.3103 0.052 Uiso calc R 1 1 . .
C C16 -0.0804(9) -0.0858(7) 0.3314(5) 0.055(3) Uani d . 1 1 . .
H H16 -0.1557 -0.0456 0.3090 0.065 Uiso calc R 1 1 . .
C C17 -0.1078(8) -0.1750(6) 0.3642(4) 0.039(2) Uani d . 1 1 . .
H H17 -0.2027 -0.1951 0.3667 0.047 Uiso calc R 1 1 . .
C C18 -0.0190(8) -0.3303(5) 0.4317(3) 0.0249(16) Uani d . 1 1 . .
O O3W 0.1089(12) 0.1450(9) 0.4653(6) 0.055(3) Uani d P 0.50 1 . .
H H5W 0.1054 0.1867 0.4962 0.082 Uiso d PR 0.50 1 . .
H H6W 0.0727 0.1870 0.4363 0.082 Uiso d PR 0.50 1 . .
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Gd1 O4 1_565 3_666 83.34(18) ?
O5 Gd1 O6 1_565 3_556 120.80(18) ?
O4 Gd1 O6 3_666 3_556 140.44(18) ?
O5 Gd1 O2 1_565 3_566 77.61(18) ?
O4 Gd1 O2 3_666 3_566 142.59(18) ?
O6 Gd1 O2 3_556 3_566 76.52(18) ?
O5 Gd1 O1 1_565 . 74.19(18) ?
O4 Gd1 O1 3_666 . 81.66(18) ?
O6 Gd1 O1 3_556 . 76.61(19) ?
O2 Gd1 O1 3_566 . 122.38(17) ?
O5 Gd1 O3 1_565 . 146.85(18) ?
O4 Gd1 O3 3_666 . 99.89(17) ?
O6 Gd1 O3 3_556 . 76.95(17) ?
O2 Gd1 O3 3_566 . 80.46(16) ?
O1 Gd1 O3 . . 138.95(17) ?
O5 Gd1 O2W 1_565 . 76.22(18) ?
O4 Gd1 O2W 3_666 . 71.91(18) ?
O6 Gd1 O2W 3_556 . 140.00(18) ?
O2 Gd1 O2W 3_566 . 72.42(17) ?
O1 Gd1 O2W . . 142.16(18) ?
O3 Gd1 O2W . . 73.62(17) ?
O5 Gd1 O1W 1_565 . 138.72(17) ?
O4 Gd1 O1W 3_666 . 72.91(17) ?
O6 Gd1 O1W 3_556 . 68.64(16) ?
O2 Gd1 O1W 3_566 . 139.33(17) ?
O1 Gd1 O1W . . 69.40(16) ?
O3 Gd1 O1W . . 71.96(16) ?
O2W Gd1 O1W . . 124.62(16) ?
N1 Cu1 Cl2 . 3_666 144.1(2) ?
N1 Cu1 Cl3 . 4_566 107.3(2) ?
Cl2 Cu1 Cl3 3_666 4_566 105.23(10) ?
N1 Cu1 Cu3 . 4_566 78.43(18) ?
Cl2 Cu1 Cu3 3_666 4_566 136.11(8) ?
Cl3 Cu1 Cu3 4_566 4_566 48.54(7) ?
N3 Cu2 N2 . . 149.2(3) ?
N3 Cu2 Cl1 . . 102.19(19) ?
N2 Cu2 Cl1 . . 104.75(19) ?
N3 Cu2 Cu3 . . 108.09(19) ?
N2 Cu2 Cu3 . . 100.45(19) ?
Cl1 Cu2 Cu3 . . 50.95(6) ?
Cl2 Cu3 Cl3 . . 125.84(10) ?
Cl2 Cu3 Cl1 . . 124.99(9) ?
Cl3 Cu3 Cl1 . . 108.81(10) ?
Cl2 Cu3 Cu2 . . 69.39(7) ?
Cl3 Cu3 Cu2 . . 164.77(9) ?
Cl1 Cu3 Cu2 . . 56.12(6) ?
Cl2 Cu3 Cu1 . 4_565 139.92(8) ?
Cl3 Cu3 Cu1 . 4_565 55.90(7) ?
Cl1 Cu3 Cu1 . 4_565 66.75(6) ?
Cu2 Cu3 Cu1 . 4_565 113.77(6) ?
Cu3 Cl1 Cu2 . . 72.93(7) ?
Cu1 Cl2 Cu3 3_666 . 104.15(11) ?
Cu3 Cl3 Cu1 . 4_565 75.56(8) ?
C6 O1 Gd1 . . 146.7(5) ?
Gd1 O1W H1W . . 110.9 ?
Gd1 O1W H2W . . 116.2 ?
H1W O1W H2W . . 99.9 ?
C6 O2 Gd1 . 3_566 140.8(5) ?
Gd1 O2W H3W . . 101.3 ?
Gd1 O2W H4W . . 101.2 ?
H3W O2W H4W . . 110.7 ?
C12 O3 Gd1 . . 132.9(4) ?
C12 O4 Gd1 . 3_666 171.2(5) ?
C18 O5 Gd1 . 1_545 163.6(5) ?
C18 O6 Gd1 . 3_556 129.5(5) ?
C2 N1 C3 . . 118.2(6) ?
C2 N1 Cu1 . . 119.3(5) ?
C3 N1 Cu1 . . 122.5(5) ?
C8 N2 C9 . . 117.6(6) ?
C8 N2 Cu2 . . 122.0(5) ?
C9 N2 Cu2 . . 120.2(5) ?
C15 N3 C14 . . 116.5(6) ?
C15 N3 Cu2 . . 124.1(5) ?
C14 N3 Cu2 . . 118.5(5) ?
C2 C1 C5 . . 117.9(7) ?
C2 C1 C6 . . 120.3(6) ?
C5 C1 C6 . . 121.7(6) ?
N1 C2 C1 . . 123.3(7) ?
N1 C2 H2 . . 118.4 ?
C1 C2 H2 . . 118.4 ?
N1 C3 C4 . . 122.1(7) ?
N1 C3 H3 . . 119.0 ?
C4 C3 H3 . . 119.0 ?
C3 C4 C5 . . 120.0(8) ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C4 C5 C1 . . 118.4(7) ?
C4 C5 H5 . . 120.8 ?
C1 C5 H5 . . 120.8 ?
O1 C6 O2 . . 127.3(7) ?
O1 C6 C1 . . 116.2(6) ?
O2 C6 C1 . . 116.6(6) ?
C8 C7 C11 . . 119.1(6) ?
C8 C7 C12 . . 120.8(6) ?
C11 C7 C12 . . 120.1(6) ?
N2 C8 C7 . . 123.3(7) ?
N2 C8 H8 . . 118.4 ?
C7 C8 H8 . . 118.4 ?
N2 C9 C10 . . 122.3(7) ?
N2 C9 H9 . . 118.8 ?
C10 C9 H9 . . 118.8 ?
C9 C10 C11 . . 119.1(7) ?
C9 C10 H10 . . 120.4 ?
C11 C10 H10 . . 120.4 ?
C10 C11 C7 . . 118.5(7) ?
C10 C11 H11 . . 120.7 ?
C7 C11 H11 . . 120.7 ?
O4 C12 O3 . . 125.4(6) ?
O4 C12 C7 . . 118.3(6) ?
O3 C12 C7 . . 116.2(6) ?
C17 C13 C14 . . 118.1(7) ?
C17 C13 C18 . . 121.9(6) ?
C14 C13 C18 . . 119.9(6) ?
N3 C14 C13 . . 123.3(7) ?
N3 C14 H14 . . 118.3 ?
C13 C14 H14 . . 118.3 ?
N3 C15 C16 . . 123.9(7) ?
N3 C15 H15 . . 118.0 ?
C16 C15 H15 . . 118.0 ?
C15 C16 C17 . . 118.5(7) ?
C15 C16 H16 . . 120.7 ?
C17 C16 H16 . . 120.7 ?
C16 C17 C13 . . 119.4(7) ?
C16 C17 H17 . . 120.3 ?
C13 C17 H17 . . 120.3 ?
O5 C18 O6 . . 126.1(7) ?
O5 C18 C13 . . 117.6(6) ?
O6 C18 C13 . . 116.2(6) ?
H5W O3W H6W . . 97.0 ?
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
Gd1 O5 1_565 2.324(5) ?
Gd1 O4 3_666 2.325(5) ?
Gd1 O6 3_556 2.380(5) ?
Gd1 O2 3_566 2.380(5) ?
Gd1 O1 . 2.381(5) ?
Gd1 O3 . 2.386(4) ?
Gd1 O2W . 2.485(5) ?
Gd1 O1W . 2.542(4) ?
Cu1 N1 . 1.982(6) ?
Cu1 Cl2 3_666 2.215(2) ?
Cu1 Cl3 4_566 2.482(3) ?
Cu1 Cu3 4_566 2.9022(19) ?
Cu2 N3 . 1.928(6) ?
Cu2 N2 . 1.934(6) ?
Cu2 Cl1 . 2.488(2) ?
Cu2 Cu3 . 2.8652(17) ?
Cu3 Cl2 . 2.233(3) ?
Cu3 Cl3 . 2.246(3) ?
Cu3 Cl1 . 2.327(2) ?
Cu3 Cu1 4_565 2.9022(19) ?
Cl2 Cu1 3_666 2.215(2) ?
Cl3 Cu1 4_565 2.482(3) ?
O1 C6 . 1.241(8) ?
O1W H1W . 0.8500 ?
O1W H2W . 0.8501 ?
O2 C6 . 1.245(8) ?
O2 Gd1 3_566 2.380(5) ?
O2W H3W . 0.8501 ?
O2W H4W . 0.8500 ?
O3 C12 . 1.254(8) ?
O4 C12 . 1.239(8) ?
O4 Gd1 3_666 2.325(5) ?
O5 C18 . 1.239(8) ?
O5 Gd1 1_545 2.324(5) ?
O6 C18 . 1.251(8) ?
O6 Gd1 3_556 2.380(5) ?
N1 C2 . 1.323(9) ?
N1 C3 . 1.348(10) ?
N2 C8 . 1.339(9) ?
N2 C9 . 1.350(9) ?
N3 C15 . 1.338(10) ?
N3 C14 . 1.347(9) ?
C1 C2 . 1.390(9) ?
C1 C5 . 1.391(10) ?
C1 C6 . 1.518(9) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.364(12) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.378(10) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C7 C8 . 1.364(9) ?
C7 C11 . 1.384(9) ?
C7 C12 . 1.515(9) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.379(11) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.380(10) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C13 C17 . 1.378(10) ?
C13 C14 . 1.385(9) ?
C13 C18 . 1.494(9) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.371(11) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.374(11) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
O3W H5W . 0.8500 ?
O3W H6W . 0.8500 ?
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
O1W H1W Cl2 4_566 0.85 2.58 3.326(5) 148
O1W H2W Cl1 3_656 0.85 2.33 3.158(5) 165
O2W H3W O1W 3_666 0.85 2.04 2.838(7) 157
O2W H4W Cl3 2_655 0.85 2.41 3.171(6) 149
O3W H5W O6 3_556 0.85 2.37 3.168(13) 158
O3W H6W O2 3_566 0.85 2.54 3.200(13) 136
