#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/91/2219163.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_2219163
loop_
_publ_author_name
'Li, Xiuhua'
'Zuo, Ya'
_publ_section_title
;
 Di-μ-aqua-bis[diaquabis(thiocyanato-κN)iron(II)]
 4-(4-chlorophenyl)-1,2,4-triazole hexasolvate
;
_journal_coeditor_code           SI2093
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m996
_journal_page_last               m997
_journal_paper_doi               10.1107/S1600536808019326
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe2 (N C S)4 (H2 O)6], 6C8 H6 Cl N3'
_chemical_formula_moiety         'C4 H12 Fe2 N4 O6 S4, 6(C8 H6 Cl N3)'
_chemical_formula_sum            'C52 H48 Cl6 Fe2 N22 O6 S4'
_chemical_formula_weight         1529.76
_chemical_name_systematic
;
Di-μ-aqua-bis[diaquabis(thiocyanato-\kN)iron(II)]
4-(4-chlorophenyl)-1,2,4-triazole hexasolvate
;
_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                105.613(10)
_cell_angle_beta                 97.750(10)
_cell_angle_gamma                97.932(7)
_cell_formula_units_Z            1
_cell_length_a                   7.944(3)
_cell_length_b                   11.085(5)
_cell_length_c                   19.912(10)
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.016
_cell_measurement_theta_min      2.482
_cell_volume                     1645.2(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8642
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.8652
_exptl_absorpt_correction_T_min  0.8105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0191P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                2903
_reflns_number_total             5705
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2093.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_original_cell_volume        1645.1(12)
_cod_database_code               2219163
_cod_database_fobs_code          2219163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe Fe1 0.53640(6) 0.12392(5) 0.46090(2) 0.04255(16) Uani d . 1
Cl Cl1 0.81665(15) 0.70325(12) -0.09593(6) 0.0942(4) Uani d . 1
Cl Cl2 0.41822(16) 0.88209(11) 0.91545(5) 0.0932(4) Uani d . 1
Cl Cl3 0.28229(14) 0.59403(11) 1.00137(5) 0.0879(4) Uani d . 1
N N1 0.5944(4) 0.2571(3) 0.56111(15) 0.0518(9) Uani d . 1
N N2 0.4754(3) -0.0065(3) 0.35844(15) 0.0493(8) Uani d . 1
N N3 1.0886(4) 1.1192(3) 0.31387(16) 0.0633(10) Uani d . 1
N N4 0.9153(4) 1.0935(3) 0.31608(16) 0.0545(9) Uani d . 1
N N5 0.9562(4) 0.9986(3) 0.20814(15) 0.0469(8) Uani d . 1
N N6 0.2192(4) 0.4095(3) 0.51909(16) 0.0575(9) Uani d . 1
N N7 0.0498(4) 0.3852(3) 0.53051(17) 0.0575(9) Uani d . 1
N N8 0.2018(4) 0.5377(3) 0.62253(16) 0.0447(8) Uani d . 1
N N9 0.1490(4) 0.1463(3) 0.59896(14) 0.0468(8) Uani d . 1
N N10 -0.0244(4) 0.1290(3) 0.60322(15) 0.0461(8) Uani d . 1
N N11 0.1199(3) 0.2618(3) 0.70379(14) 0.0395(7) Uani d . 1
O O1 0.3213(3) 0.0112(2) 0.49662(13) 0.0402(6) Uani d D 1
O O2 0.7680(3) 0.2021(3) 0.43624(14) 0.0524(7) Uani d D 1
O O3 0.3662(3) 0.2333(3) 0.42643(14) 0.0517(7) Uani d D 1
S S1 0.67311(13) 0.44880(10) 0.69114(5) 0.0643(3) Uani d . 1
S S2 0.40098(12) -0.15078(10) 0.21581(5) 0.0616(3) Uani d . 1
C C1 0.6275(4) 0.3375(3) 0.61526(19) 0.0414(9) Uani d . 1
C C2 0.4443(4) -0.0668(3) 0.29919(19) 0.0432(10) Uani d . 1
C C3 0.8410(5) 1.0220(4) 0.2526(2) 0.0539(11) Uani d . 1
H H7 0.7229 0.9906 0.2394 0.065 Uiso calc R 1
C C4 1.1071(5) 1.0625(4) 0.2506(2) 0.0658(13) Uani d . 1
H H8 1.2132 1.0651 0.2357 0.079 Uiso calc R 1
C C5 0.9232(5) 0.9260(4) 0.13488(19) 0.0478(10) Uani d . 1
C C6 1.0521(5) 0.9321(4) 0.0947(2) 0.0678(13) Uani d . 1
H H9 1.1598 0.9828 0.1154 0.081 Uiso calc R 1
C C7 1.0201(5) 0.8626(4) 0.0238(2) 0.0769(14) Uani d . 1
H H10 1.1065 0.8654 -0.0032 0.092 Uiso calc R 1
C C8 0.8611(5) 0.7902(4) -0.00595(19) 0.0603(11) Uani d . 1
C C9 0.7322(5) 0.7823(4) 0.0331(2) 0.0647(12) Uani d . 1
H H11 0.6246 0.7318 0.0120 0.078 Uiso calc R 1
C C10 0.7645(5) 0.8500(4) 0.1036(2) 0.0633(12) Uani d . 1
H H12 0.6784 0.8446 0.1305 0.076 Uiso calc R 1
C C11 0.0450(5) 0.4635(4) 0.5915(2) 0.0558(11) Uani d . 1
H H13 -0.0540 0.4683 0.6115 0.067 Uiso calc R 1
C C12 0.3038(5) 0.5010(4) 0.5745(2) 0.0594(11) Uani d . 1
H H14 0.4198 0.5364 0.5802 0.071 Uiso calc R 1
C C13 0.2501(5) 0.6260(3) 0.69190(19) 0.0439(9) Uani d . 1
C C14 0.1375(5) 0.6350(4) 0.7392(2) 0.0592(11) Uani d . 1
H H15 0.0265 0.5867 0.7250 0.071 Uiso calc R 1
C C15 0.1885(5) 0.7152(4) 0.8074(2) 0.0665(12) Uani d . 1
H H16 0.1112 0.7220 0.8389 0.080 Uiso calc R 1
C C16 0.3512(6) 0.7843(4) 0.82879(19) 0.0579(11) Uani d . 1
C C17 0.4632(5) 0.7791(4) 0.7819(2) 0.0668(13) Uani d . 1
H H17 0.5730 0.8292 0.7963 0.080 Uiso calc R 1
C C18 0.4138(5) 0.7001(4) 0.7134(2) 0.0657(12) Uani d . 1
H H18 0.4902 0.6966 0.6817 0.079 Uiso calc R 1
C C19 -0.0374(4) 0.1979(3) 0.66556(19) 0.0474(10) Uani d . 1
H H19 -0.1410 0.2029 0.6821 0.057 Uiso calc R 1
C C20 0.2307(5) 0.2255(3) 0.65901(19) 0.0497(10) Uani d . 1
H H20 0.3497 0.2536 0.6699 0.060 Uiso calc R 1
C C21 0.1591(4) 0.3441(3) 0.77494(18) 0.0412(9) Uani d . 1
C C22 0.0297(4) 0.3605(3) 0.81508(19) 0.0527(11) Uani d . 1
H H21 -0.0833 0.3191 0.7954 0.063 Uiso calc R 1
C C23 0.0681(5) 0.4380(4) 0.8839(2) 0.0591(11) Uani d . 1
H H22 -0.0194 0.4500 0.9104 0.071 Uiso calc R 1
C C24 0.2350(5) 0.4975(4) 0.91359(19) 0.0560(11) Uani d . 1
C C25 0.3640(5) 0.4839(4) 0.8742(2) 0.0591(11) Uani d . 1
H H23 0.4763 0.5268 0.8941 0.071 Uiso calc R 1
C C26 0.3268(4) 0.4065(3) 0.80535(19) 0.0524(10) Uani d . 1
H H24 0.4147 0.3961 0.7790 0.063 Uiso calc R 1
H H1 0.237(3) -0.039(3) 0.4646(12) 0.094(15) Uiso d D 1
H H2 0.276(4) 0.058(3) 0.5303(14) 0.108(18) Uiso d D 1
H H3 0.854(3) 0.260(3) 0.4649(14) 0.108(18) Uiso d D 1
H H4 0.809(4) 0.170(3) 0.3975(10) 0.078(15) Uiso d D 1
H H5 0.323(4) 0.287(3) 0.4580(14) 0.100(17) Uiso d D 1
H H6 0.279(3) 0.192(3) 0.3924(12) 0.085(15) Uiso d D 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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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
N1 Fe1 O2 . . 90.22(11) yes
N1 Fe1 O3 . . 89.68(12) yes
O2 Fe1 O3 . . 101.01(10) yes
N1 Fe1 N2 . . 178.33(12) yes
O2 Fe1 N2 . . 89.47(11) ?
O3 Fe1 N2 . . 88.76(11) ?
N1 Fe1 O1 . 2_656 90.32(11) ?
O2 Fe1 O1 . 2_656 89.04(10) yes
O3 Fe1 O1 . 2_656 169.95(9) yes
N2 Fe1 O1 . 2_656 91.32(11) yes
N1 Fe1 O1 . . 89.79(10) ?
O2 Fe1 O1 . . 167.40(10) ?
O3 Fe1 O1 . . 91.59(10) ?
N2 Fe1 O1 . . 90.87(10) ?
O1 Fe1 O1 2_656 . 78.36(9) yes
C1 N1 Fe1 . . 175.9(3) ?
C2 N2 Fe1 . . 172.4(3) ?
C4 N3 N4 . . 107.0(3) ?
C3 N4 N3 . . 105.8(3) ?
C4 N5 C3 . . 102.1(3) ?
C4 N5 C5 . . 129.6(3) ?
C3 N5 C5 . . 128.4(3) ?
C12 N6 N7 . . 106.4(3) ?
C11 N7 N6 . . 106.3(3) ?
C12 N8 C11 . . 103.7(3) ?
C12 N8 C13 . . 128.3(3) ?
C11 N8 C13 . . 127.9(3) ?
C20 N9 N10 . . 106.8(3) ?
C19 N10 N9 . . 106.9(3) ?
C19 N11 C20 . . 103.5(3) ?
C19 N11 C21 . . 128.0(3) ?
C20 N11 C21 . . 128.5(3) ?
Fe1 O1 Fe1 2_656 . 101.64(9) yes
Fe1 O1 H1 2_656 . 104(3) ?
Fe1 O1 H1 . . 119(2) ?
Fe1 O1 H2 2_656 . 110(3) ?
Fe1 O1 H2 . . 114(2) ?
H1 O1 H2 . . 108(2) ?
Fe1 O2 H3 . . 128(2) ?
Fe1 O2 H4 . . 125(2) ?
H3 O2 H4 . . 106(2) ?
Fe1 O3 H5 . . 119(3) ?
Fe1 O3 H6 . . 117(2) ?
H5 O3 H6 . . 106(2) ?
N1 C1 S1 . . 179.6(3) ?
N2 C2 S2 . . 179.7(3) ?
N4 C3 N5 . . 112.2(3) ?
N4 C3 H7 . . 123.9 ?
N5 C3 H7 . . 123.9 ?
N3 C4 N5 . . 112.9(4) ?
N3 C4 H8 . . 123.6 ?
N5 C4 H8 . . 123.6 ?
C10 C5 C6 . . 119.4(4) ?
C10 C5 N5 . . 120.8(3) ?
C6 C5 N5 . . 119.8(3) ?
C5 C6 C7 . . 119.9(4) ?
C5 C6 H9 . . 120.1 ?
C7 C6 H9 . . 120.1 ?
C8 C7 C6 . . 119.4(4) ?
C8 C7 H10 . . 120.3 ?
C6 C7 H10 . . 120.3 ?
C7 C8 C9 . . 121.6(4) ?
C7 C8 Cl1 . . 120.2(3) ?
C9 C8 Cl1 . . 118.2(3) ?
C8 C9 C10 . . 119.0(4) ?
C8 C9 H11 . . 120.5 ?
C10 C9 H11 . . 120.5 ?
C9 C10 C5 . . 120.7(4) ?
C9 C10 H12 . . 119.6 ?
C5 C10 H12 . . 119.6 ?
N7 C11 N8 . . 111.9(3) ?
N7 C11 H13 . . 124.0 ?
N8 C11 H13 . . 124.0 ?
N6 C12 N8 . . 111.7(3) ?
N6 C12 H14 . . 124.2 ?
N8 C12 H14 . . 124.2 ?
C14 C13 C18 . . 119.2(4) ?
C14 C13 N8 . . 120.7(3) ?
C18 C13 N8 . . 120.1(3) ?
C15 C14 C13 . . 120.4(4) ?
C15 C14 H15 . . 119.8 ?
C13 C14 H15 . . 119.8 ?
C16 C15 C14 . . 120.1(4) ?
C16 C15 H16 . . 120.0 ?
C14 C15 H16 . . 120.0 ?
C15 C16 C17 . . 120.2(4) ?
C15 C16 Cl2 . . 120.3(3) ?
C17 C16 Cl2 . . 119.4(3) ?
C16 C17 C18 . . 120.3(4) ?
C16 C17 H17 . . 119.8 ?
C18 C17 H17 . . 119.8 ?
C17 C18 C13 . . 119.7(4) ?
C17 C18 H18 . . 120.1 ?
C13 C18 H18 . . 120.1 ?
N10 C19 N11 . . 111.4(3) ?
N10 C19 H19 . . 124.3 ?
N11 C19 H19 . . 124.3 ?
N9 C20 N11 . . 111.3(3) ?
N9 C20 H20 . . 124.3 ?
N11 C20 H20 . . 124.3 ?
C26 C21 C22 . . 119.0(3) ?
C26 C21 N11 . . 120.8(3) ?
C22 C21 N11 . . 120.2(3) ?
C23 C22 C21 . . 120.1(3) ?
C23 C22 H21 . . 119.9 ?
C21 C22 H21 . . 119.9 ?
C24 C23 C22 . . 120.2(4) ?
C24 C23 H22 . . 119.9 ?
C22 C23 H22 . . 119.9 ?
C25 C24 C23 . . 120.4(4) ?
C25 C24 Cl3 . . 119.9(3) ?
C23 C24 Cl3 . . 119.7(3) ?
C24 C25 C26 . . 119.8(4) ?
C24 C25 H23 . . 120.1 ?
C26 C25 H23 . . 120.1 ?
C25 C26 C21 . . 120.4(3) ?
C25 C26 H24 . . 119.8 ?
C21 C26 H24 . . 119.8 ?
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
Fe1 N1 . 2.086(3) yes
Fe1 O2 . 2.100(2) yes
Fe1 O3 . 2.102(3) yes
Fe1 N2 . 2.107(3) yes
Fe1 O1 2_656 2.264(3) yes
Fe1 O1 . 2.281(2) yes
Cl1 C8 . 1.752(4) ?
Cl2 C16 . 1.738(4) ?
Cl3 C24 . 1.745(4) ?
N1 C1 . 1.169(4) ?
N2 C2 . 1.162(4) ?
N3 C4 . 1.285(4) ?
N3 N4 . 1.376(4) ?
N4 C3 . 1.305(4) ?
N5 C4 . 1.351(4) ?
N5 C3 . 1.360(4) ?
N5 C5 . 1.432(4) ?
N6 C12 . 1.306(4) ?
N6 N7 . 1.397(4) ?
N7 C11 . 1.298(4) ?
N8 C12 . 1.352(4) ?
N8 C11 . 1.359(4) ?
N8 C13 . 1.428(4) ?
N9 C20 . 1.300(4) ?
N9 N10 . 1.381(3) ?
N10 C19 . 1.296(4) ?
N11 C19 . 1.361(4) ?
N11 C20 . 1.359(4) ?
N11 C21 . 1.429(4) ?
O1 Fe1 2_656 2.264(3) ?
O1 H1 . 0.869(10) ?
O1 H2 . 0.880(10) ?
O2 H3 . 0.884(10) ?
O2 H4 . 0.881(10) ?
O3 H5 . 0.885(10) ?
O3 H6 . 0.875(10) ?
S1 C1 . 1.632(4) ?
S2 C2 . 1.633(4) ?
C3 H7 . 0.9300 ?
C4 H8 . 0.9300 ?
C5 C10 . 1.378(4) ?
C5 C6 . 1.387(4) ?
C6 C7 . 1.383(5) ?
C6 H9 . 0.9300 ?
C7 C8 . 1.362(5) ?
C7 H10 . 0.9300 ?
C8 C9 . 1.373(4) ?
C9 C10 . 1.372(4) ?
C9 H11 . 0.9300 ?
C10 H12 . 0.9300 ?
C11 H13 . 0.9300 ?
C12 H14 . 0.9300 ?
C13 C14 . 1.377(4) ?
C13 C18 . 1.384(4) ?
C14 C15 . 1.380(4) ?
C14 H15 . 0.9300 ?
C15 C16 . 1.357(5) ?
C15 H16 . 0.9300 ?
C16 C17 . 1.370(4) ?
C17 C18 . 1.378(4) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C26 . 1.387(4) ?
C21 C22 . 1.387(4) ?
C22 C23 . 1.374(4) ?
C22 H21 . 0.9300 ?
C23 C24 . 1.371(4) ?
C23 H22 . 0.9300 ?
C24 C25 . 1.372(4) ?
C25 C26 . 1.375(4) ?
C25 H23 . 0.9300 ?
C26 H24 . 0.9300 ?
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
_geom_hbond_publ_flag
O1 H1 N10 2_556 0.87(3) 1.97(3) 2.827(4) 170(3) yes
O1 H2 N9 . 0.88(3) 1.94(3) 2.819(4) 173(3) yes
O2 H3 N7 1_655 0.88(3) 1.98(3) 2.866(5) 178(3) yes
O2 H4 N4 1_545 0.88(2) 1.97(3) 2.853(4) 175(3) yes
O3 H5 N6 . 0.88(3) 1.92(3) 2.802(4) 174(3) yes
O3 H6 N3 1_445 0.88(2) 1.93(2) 2.803(4) 172(3) yes
C3 H7 S2 1_565 0.93 2.72 3.624(5) 165 yes
C22 H21 S2 2_556 0.93 2.87 3.736(5) 156 yes
C11 H13 S1 1_455 0.93 2.87 3.783(5) 167 yes
