#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:38:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179855 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/51/7015146.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_7015146
loop_
_publ_author_name
'Saha, Rajat'
'Biswas, Susobhan'
'Steele, Ian M.'
'Dey, Kamalendu'
'Mostafa, Golam'
_publ_section_title
;
 A supramolecular spin crossover Fe(III) complex and its Cr(III)
 isomer: stabilization of water-chloride cluster within supramolecular
 host.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3166
_journal_page_last               3175
_journal_paper_doi               10.1039/c0dt01256d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C18 H30 Cr N8 O4 S2, 3(H2 O), Cl'
_chemical_formula_sum            'C18 H36 Cl Cr N8 O7 S2'
_chemical_formula_weight         628.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 97.769(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.379(4)
_cell_length_b                   22.955(5)
_cell_length_c                   7.9671(19)
_cell_measurement_reflns_used    6748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.34
_cell_volume                     2786.8(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32562
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombohedral
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    nonref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0440
_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)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                4610
_reflns_number_total             6748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01256d.txt
_cod_data_source_block           sb41
_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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2786.7(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7015146
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_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
C1 C 0.33409(16) 0.41237(11) 0.1148(3) 0.0209(6) Uani 1 1 d . . .
C2 C 0.38591(18) 0.38733(11) -0.0131(3) 0.0315(7) Uani 1 1 d . . .
H2A H 0.4219 0.4180 -0.0547 0.047 Uiso 1 1 calc R . .
H2B H 0.3458 0.3713 -0.1080 0.047 Uiso 1 1 calc R . .
H2C H 0.4240 0.3562 0.0393 0.047 Uiso 1 1 calc R . .
C3 C 0.27293(16) 0.37639(11) 0.1971(3) 0.0206(6) Uani 1 1 d . . .
C4 C 0.26381(17) 0.31234(10) 0.1701(3) 0.0263(6) Uani 1 1 d . . .
H4A H 0.2696 0.2925 0.2800 0.039 Uiso 1 1 calc R . .
H4B H 0.3097 0.2986 0.1056 0.039 Uiso 1 1 calc R . .
H4C H 0.2061 0.3038 0.1068 0.039 Uiso 1 1 calc R . .
C5 C 0.12895(16) 0.40796(10) 0.4798(3) 0.0200(5) Uani 1 1 d . . .
C6 C 0.06339(18) 0.31800(10) 0.5731(3) 0.0267(6) Uani 1 1 d . . .
H6A H 0.0888 0.3007 0.4767 0.032 Uiso 1 1 calc R . .
H6B H 0.0007 0.3068 0.5625 0.032 Uiso 1 1 calc R . .
C7 C 0.11088(19) 0.29522(11) 0.7368(3) 0.0314(7) Uani 1 1 d . . .
H7A H 0.1034 0.2524 0.7410 0.038 Uiso 1 1 calc R . .
H7B H 0.1744 0.3035 0.7419 0.038 Uiso 1 1 calc R . .
C8 C 0.08832(18) 0.38266(11) 0.8752(3) 0.0273(6) Uani 1 1 d . . .
H8A H 0.1512 0.3928 0.8812 0.033 Uiso 1 1 calc R . .
H8B H 0.0661 0.3999 0.9750 0.033 Uiso 1 1 calc R . .
C9 C 0.03832(17) 0.40809(11) 0.7150(3) 0.0236(6) Uani 1 1 d . . .
H9A H -0.0252 0.4000 0.7110 0.028 Uiso 1 1 calc R . .
H9B H 0.0468 0.4508 0.7132 0.028 Uiso 1 1 calc R . .
C10 C 0.35984(17) 0.55670(11) 0.5588(3) 0.0224(6) Uani 1 1 d . . .
C11 C 0.42512(19) 0.57397(12) 0.7060(3) 0.0333(7) Uani 1 1 d . . .
H11A H 0.4463 0.5391 0.7699 0.050 Uiso 1 1 calc R . .
H11B H 0.3973 0.6003 0.7797 0.050 Uiso 1 1 calc R . .
H11C H 0.4746 0.5939 0.6652 0.050 Uiso 1 1 calc R . .
C12 C 0.30756(16) 0.60027(10) 0.4535(3) 0.0210(6) Uani 1 1 d . . .
C13 C 0.32033(18) 0.66408(10) 0.4818(3) 0.0287(6) Uani 1 1 d . . .
H13A H 0.3178 0.6839 0.3723 0.043 Uiso 1 1 calc R . .
H13B H 0.3777 0.6711 0.5487 0.043 Uiso 1 1 calc R . .
H13C H 0.2739 0.6792 0.5429 0.043 Uiso 1 1 calc R . .
C14 C 0.15620(16) 0.59025(10) 0.0947(3) 0.0201(5) Uani 1 1 d . . .
C15 C 0.11567(18) 0.68794(11) -0.0169(3) 0.0292(6) Uani 1 1 d . . .
H15A H 0.1432 0.7007 0.0967 0.035 Uiso 1 1 calc R . .
H15B H 0.0566 0.7058 -0.0396 0.035 Uiso 1 1 calc R . .
C16 C 0.17056(19) 0.70741(12) -0.1481(3) 0.0339(7) Uani 1 1 d . . .
H16A H 0.1731 0.7505 -0.1490 0.041 Uiso 1 1 calc R . .
H16B H 0.2311 0.6926 -0.1182 0.041 Uiso 1 1 calc R . .
C17 C 0.12968(18) 0.62517(11) -0.3152(3) 0.0288(6) Uani 1 1 d . . .
H17A H 0.1890 0.6082 -0.2865 0.035 Uiso 1 1 calc R . .
H17B H 0.1057 0.6118 -0.4303 0.035 Uiso 1 1 calc R . .
C18 C 0.07137(17) 0.60399(11) -0.1898(3) 0.0239(6) Uani 1 1 d . . .
H18A H 0.0112 0.6194 -0.2202 0.029 Uiso 1 1 calc R . .
H18B H 0.0685 0.5609 -0.1914 0.029 Uiso 1 1 calc R . .
Cr1 Cr 0.24530(3) 0.491739(17) 0.31229(5) 0.01921(11) Uani 1 1 d . . .
N1 N 0.33703(13) 0.46656(9) 0.1593(3) 0.0227(5) Uani 1 1 d . . .
N2 N 0.22680(13) 0.40528(8) 0.2961(2) 0.0187(5) Uani 1 1 d . . .
N3 N 0.16930(13) 0.37423(8) 0.3787(2) 0.0203(5) Uani 1 1 d . . .
N4 N 0.07121(13) 0.38145(8) 0.5687(3) 0.0221(5) Uani 1 1 d . . .
N5 N 0.34426(14) 0.50331(9) 0.5104(3) 0.0238(5) Uani 1 1 d . . .
N6 N 0.25222(13) 0.57886(8) 0.3303(2) 0.0196(5) Uani 1 1 d . . .
N7 N 0.20471(13) 0.61733(8) 0.2222(3) 0.0212(5) Uani 1 1 d . . .
N8 N 0.10790(14) 0.62431(9) -0.0211(3) 0.0237(5) Uani 1 1 d . . .
O1 O 0.39276(12) 0.50045(8) 0.0785(2) 0.0317(5) Uani 1 1 d . . .
H1 H 0.3993 0.5330 0.1266 0.048 Uiso 1 1 calc R . .
O2 O 0.07918(12) 0.32093(8) 0.8796(2) 0.0320(5) Uani 1 1 d . . .
O3 O 0.39351(13) 0.46249(8) 0.6095(2) 0.0371(5) Uani 1 1 d . . .
H3 H 0.3829 0.4291 0.5685 0.056 Uiso 1 1 calc R . .
O4 O 0.13576(12) 0.68694(7) -0.3139(2) 0.0317(5) Uani 1 1 d . . .
O5 O 0.50103(15) 0.73137(10) 0.7339(3) 0.0391(5) Uani 1 1 d . . .
O6 O 0.57227(15) 0.39641(9) 0.8013(3) 0.0340(5) Uani 1 1 d . . .
O7 O 0.40024(14) 0.69702(9) 0.9876(3) 0.0432(6) Uani 1 1 d . . .
S1 S 0.14703(4) 0.51476(3) 0.07130(8) 0.02402(16) Uani 1 1 d . . .
S2 S 0.14242(4) 0.48315(3) 0.50112(8) 0.02442(16) Uani 1 1 d . . .
Cl1 Cl 0.58762(5) 0.83544(3) 0.95439(9) 0.03630(19) Uani 1 1 d . . .
H4W H 0.438(3) 0.708(2) 0.891(6) 0.14(2) Uiso 1 1 d . . .
H5W H 0.5901(19) 0.3624(14) 0.890(4) 0.056(10) Uiso 1 1 d . . .
H3W H 0.427(3) 0.7207(18) 1.086(5) 0.113(17) Uiso 1 1 d . . .
H6W H 0.527(2) 0.3892(15) 0.749(4) 0.066(14) Uiso 1 1 d . . .
H1W H 0.533(2) 0.7598(15) 0.785(4) 0.063(12) Uiso 1 1 d . . .
H2W H 0.537(3) 0.7097(18) 0.659(5) 0.113(16) Uiso 1 1 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'
Cr Cr 0.3209 0.6236 '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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 114.8(2) . . ?
N1 C1 C2 123.8(2) . . ?
C3 C1 C2 121.4(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C1 114.5(2) . . ?
N2 C3 C4 122.6(2) . . ?
C1 C3 C4 122.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 N4 116.7(2) . . ?
N3 C5 S2 125.16(19) . . ?
N4 C5 S2 118.16(18) . . ?
N4 C6 C7 109.6(2) . . ?
N4 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O2 C7 C6 111.8(2) . . ?
O2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
O2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
O2 C8 C9 111.3(2) . . ?
O2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
O2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N4 C9 C8 108.6(2) . . ?
N4 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N4 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N5 C10 C12 114.1(2) . . ?
N5 C10 C11 124.2(2) . . ?
C12 C10 C11 121.7(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C12 C10 115.0(2) . . ?
N6 C12 C13 122.9(2) . . ?
C10 C12 C13 122.1(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 C14 N8 116.8(2) . . ?
N7 C14 S1 125.01(19) . . ?
N8 C14 S1 118.17(19) . . ?
N8 C15 C16 109.5(2) . . ?
N8 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N8 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O4 C16 C15 111.7(2) . . ?
O4 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
O4 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
O4 C17 C18 111.1(2) . . ?
O4 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
O4 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N8 C18 C17 108.5(2) . . ?
N8 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
N8 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N2 Cr1 N6 174.82(8) . . ?
N2 Cr1 N5 105.12(8) . . ?
N6 Cr1 N5 77.86(8) . . ?
N2 Cr1 N1 77.75(8) . . ?
N6 Cr1 N1 106.68(8) . . ?
N5 Cr1 N1 89.74(9) . . ?
N2 Cr1 S2 81.67(6) . . ?
N6 Cr1 S2 94.13(6) . . ?
N5 Cr1 S2 90.69(6) . . ?
N1 Cr1 S2 158.79(6) . . ?
N2 Cr1 S1 95.77(6) . . ?
N6 Cr1 S1 81.70(6) . . ?
N5 Cr1 S1 158.50(6) . . ?
N1 Cr1 S1 89.76(6) . . ?
S2 Cr1 S1 97.42(3) . . ?
C1 N1 O1 114.6(2) . . ?
C1 N1 Cr1 115.42(16) . . ?
O1 N1 Cr1 129.33(15) . . ?
C3 N2 N3 117.6(2) . . ?
C3 N2 Cr1 117.10(16) . . ?
N3 N2 Cr1 125.34(15) . . ?
C5 N3 N2 111.8(2) . . ?
C5 N4 C6 121.5(2) . . ?
C5 N4 C9 123.4(2) . . ?
C6 N4 C9 111.01(19) . . ?
C10 N5 O3 113.9(2) . . ?
C10 N5 Cr1 115.97(17) . . ?
O3 N5 Cr1 129.92(15) . . ?
C12 N6 N7 117.9(2) . . ?
C12 N6 Cr1 116.87(16) . . ?
N7 N6 Cr1 125.27(16) . . ?
C14 N7 N6 112.0(2) . . ?
C14 N8 C18 123.4(2) . . ?
C14 N8 C15 121.7(2) . . ?
C18 N8 C15 111.06(19) . . ?
N1 O1 H1 109.5 . . ?
C7 O2 C8 110.28(19) . . ?
N5 O3 H3 109.5 . . ?
C17 O4 C16 110.44(19) . . ?
H1W O5 H2W 108(3) . . ?
H5W O6 H6W 109(3) . . ?
H4W O7 H3W 104(3) . . ?
C14 S1 Cr1 95.90(9) . . ?
C5 S2 Cr1 95.90(9) . . ?
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
C1 N1 1.293(3) . ?
C1 C3 1.471(3) . ?
C1 C2 1.491(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N2 1.311(3) . ?
C3 C4 1.490(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N3 1.330(3) . ?
C5 N4 1.353(3) . ?
C5 S2 1.744(2) . ?
C6 N4 1.462(3) . ?
C6 C7 1.501(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O2 1.425(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.425(3) . ?
C8 C9 1.515(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N4 1.465(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N5 1.297(3) . ?
C10 C12 1.472(3) . ?
C10 C11 1.491(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N6 1.305(3) . ?
C12 C13 1.491(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N7 1.331(3) . ?
C14 N8 1.352(3) . ?
C14 S1 1.746(2) . ?
C15 N8 1.465(3) . ?
C15 C16 1.498(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O4 1.436(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O4 1.421(3) . ?
C17 C18 1.510(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N8 1.461(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cr1 N2 2.007(2) . ?
Cr1 N6 2.007(2) . ?
Cr1 N5 2.056(2) . ?
Cr1 N1 2.068(2) . ?
Cr1 S2 2.3343(8) . ?
Cr1 S1 2.3378(8) . ?
N1 O1 1.380(2) . ?
N2 N3 1.371(3) . ?
N5 O3 1.383(2) . ?
N6 N7 1.373(3) . ?
O1 H1 0.8400 . ?
O3 H3 0.8400 . ?
O5 H1W 0.88(3) . ?
O5 H2W 1.00(4) . ?
O6 H5W 1.06(3) . ?
O6 H6W 0.79(3) . ?
O7 H4W 1.05(5) . ?
O7 H3W 1.00(5) . ?
