#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/46/7054640.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_7054640
loop_
_publ_author_name
'Kammoun, Omar'
'Rekik, Walid'
'Naïli, Houcine'
'Bataille, Thierry'
_publ_section_title
;
 Inorganic layered structures in hybrid double sulfates: related phases
 and thermal reactivity
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              2682
_journal_paper_doi               10.1039/C4NJ02195A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         '2(C7 H7 N2), Fe H12 O6, 2(O4 S), 3(H2 O)'
_chemical_formula_sum            'C14 H32 Fe N4 O17 S2'
_chemical_formula_weight         648.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13pwm9
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-13 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.67060(10)
_cell_length_b                   26.5804(4)
_cell_length_c                   15.2009(2)
_cell_measurement_reflns_used    6227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2693.14(7)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32822
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(c.f. r.h. blessing, acta cryst. (1995), a51, 33-38)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0432
_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)+(0.0559P)²+1.7740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4982
_reflns_number_total             6172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj02195a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7054638--7054641.cif.'
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7054640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe1 Fe 0.55162(4) 0.768058(12) 0.27202(2) 0.02888(12) Uani 1 1 d .
S1 S 0.16586(8) 0.85546(2) 0.05572(4) 0.03032(15) Uani 1 1 d .
S2 S 1.66832(8) 0.64253(2) -0.01543(4) 0.03050(15) Uani 1 1 d .
OW9 O 0.4425(3) 0.71321(7) 0.17746(11) 0.0405(4) Uani 1 1 d D
O1 O 0.3438(3) 0.87506(7) 0.10486(12) 0.0461(4) Uani 1 1 d .
OW5 O 0.4573(3) 0.71730(8) 0.37055(12) 0.0425(4) Uani 1 1 d D
O5 O 1.8689(3) 0.62706(8) -0.04059(13) 0.0508(5) Uani 1 1 d .
OW2 O 1.0424(3) 0.72288(9) 0.12212(14) 0.0476(5) Uani 1 1 d D
O6 O 1.5570(3) 0.65969(9) -0.09413(13) 0.0564(6) Uani 1 1 d .
O2 O 0.2342(3) 0.82115(8) -0.01229(13) 0.0565(6) Uani 1 1 d .
OW3 O 1.0683(3) 0.72572(8) 0.43109(13) 0.0440(4) Uani 1 1 d D
OW4 O 0.8329(3) 0.73097(8) 0.27615(13) 0.0443(5) Uani 1 1 d D
OW7 O 0.2664(3) 0.80234(8) 0.26965(12) 0.0419(4) Uani 1 1 d D
OW8 O 0.6442(3) 0.81457(8) 0.16879(14) 0.0505(5) Uani 1 1 d D
O3 O 0.0527(3) 0.89667(8) 0.01518(12) 0.0529(5) Uani 1 1 d .
O7 O 1.5619(3) 0.60119(9) 0.02421(14) 0.0616(6) Uani 1 1 d .
O4 O 0.0424(3) 0.82808(8) 0.11785(14) 0.0538(5) Uani 1 1 d .
OW1 O 1.1698(4) 0.56076(9) 0.01874(16) 0.0586(6) Uani 1 1 d D
OW6 O 0.6549(3) 0.81998(9) 0.36857(15) 0.0556(6) Uani 1 1 d D
N2 N 0.5891(3) 0.57996(8) 0.34435(13) 0.0367(5) Uani 1 1 d .
HN2 H 0.5788 0.5888 0.3984 0.044 Uiso 1 1 calc R
N1 N 0.6013(3) 0.58464(9) 0.20278(14) 0.0428(5) Uani 1 1 d .
HN1 H 0.6001 0.5970 0.1505 0.051 Uiso 1 1 calc R
N4 N 1.1415(3) 0.50575(9) 0.16863(14) 0.0440(5) Uani 1 1 d .
HN4 H 1.1383 0.5172 0.1157 0.053 Uiso 1 1 calc R
C4 C 0.6713(5) 0.44718(13) 0.2178(3) 0.0740(12) Uani 1 1 d .
H4 H 0.6903 0.4177 0.1861 0.089 Uiso 1 1 calc R
O8 O 1.6870(4) 0.68473(11) 0.04617(17) 0.0854(9) Uani 1 1 d .
N3 N 1.1625(3) 0.45381(9) 0.27782(15) 0.0432(5) Uani 1 1 d .
HN3 H 1.1746 0.4261 0.3069 0.052 Uiso 1 1 calc R
C9 C 1.1372(3) 0.50081(10) 0.31381(16) 0.0368(5) Uani 1 1 d .
C14 C 1.1227(3) 0.53418(10) 0.24402(17) 0.0395(6) Uani 1 1 d .
C2 C 0.6268(3) 0.53441(10) 0.22424(16) 0.0351(5) Uani 1 1 d .
C7 C 0.6186(3) 0.53149(9) 0.31486(15) 0.0313(5) Uani 1 1 d .
C6 C 0.6341(4) 0.48571(11) 0.3594(2) 0.0484(7) Uani 1 1 d .
H6 H 0.6261 0.4837 0.4203 0.058 Uiso 1 1 calc R
C13 C 1.0954(4) 0.58542(12) 0.2577(2) 0.0545(7) Uani 1 1 d .
H13 H 1.0860 0.6081 0.2112 0.065 Uiso 1 1 calc R
C10 C 1.1274(4) 0.51646(13) 0.40067(19) 0.0511(7) Uani 1 1 d .
H10 H 1.1393 0.4939 0.4473 0.061 Uiso 1 1 calc R
C1 C 0.5792(4) 0.61042(10) 0.27610(18) 0.0435(6) Uani 1 1 d .
H1 H 0.5595 0.6450 0.2790 0.052 Uiso 1 1 calc R
C12 C 1.0832(5) 0.60054(13) 0.3436(3) 0.0673(10) Uani 1 1 d .
H12 H 1.0633 0.6345 0.3553 0.081 Uiso 1 1 calc R
C3 C 0.6541(4) 0.49154(14) 0.1733(2) 0.0582(9) Uani 1 1 d .
H3 H 0.6602 0.4931 0.1124 0.070 Uiso 1 1 calc R
C11 C 1.0994(5) 0.56682(15) 0.4141(2) 0.0647(9) Uani 1 1 d .
H11 H 1.0911 0.5789 0.4712 0.078 Uiso 1 1 calc R
C5 C 0.6615(4) 0.44430(12) 0.3090(3) 0.0668(10) Uani 1 1 d .
H5 H 0.6742 0.4131 0.3362 0.080 Uiso 1 1 calc R
C8 C 1.1650(4) 0.45824(12) 0.19154(19) 0.0480(7) Uani 1 1 d .
H8 H 1.1811 0.4317 0.1525 0.058 Uiso 1 1 calc R
HW28 H 0.559(4) 0.8345(11) 0.148(2) 0.064(10) Uiso 1 1 d D
HW25 H 0.342(3) 0.7186(12) 0.390(2) 0.059(10) Uiso 1 1 d D
HW27 H 0.203(4) 0.8141(12) 0.3118(14) 0.060(10) Uiso 1 1 d D
HW29 H 0.324(3) 0.7165(13) 0.160(2) 0.060(10) Uiso 1 1 d D
HW18 H 0.756(3) 0.8190(11) 0.151(2) 0.053(9) Uiso 1 1 d D
HW16 H 0.769(3) 0.8257(12) 0.383(2) 0.055(9) Uiso 1 1 d D
HW24 H 0.902(4) 0.7277(13) 0.2315(13) 0.061(10) Uiso 1 1 d D
HW26 H 0.576(3) 0.8356(11) 0.3990(18) 0.049(9) Uiso 1 1 d D
HW14 H 0.910(4) 0.7307(13) 0.3211(13) 0.062(10) Uiso 1 1 d D
HW15 H 0.537(4) 0.7084(13) 0.4119(17) 0.062(10) Uiso 1 1 d D
HW17 H 0.202(5) 0.8116(13) 0.2243(13) 0.069(11) Uiso 1 1 d D
HW19 H 0.510(4) 0.7057(14) 0.1337(17) 0.069(11) Uiso 1 1 d D
HW12 H 1.041(6) 0.7528(8) 0.105(3) 0.088(15) Uiso 1 1 d D
HW13 H 0.993(5) 0.7068(11) 0.459(2) 0.087(13) Uiso 1 1 d D
HW23 H 1.074(6) 0.7533(8) 0.454(3) 0.090(15) Uiso 1 1 d D
HW22 H 0.960(6) 0.7071(13) 0.091(3) 0.104(16) Uiso 1 1 d D
HW11 H 1.274(4) 0.5780(14) 0.023(3) 0.108(17) Uiso 1 1 d D
HW21 H 1.071(4) 0.5790(12) 0.007(2) 0.073(12) Uiso 1 1 d 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'
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'
Fe Fe 0.3463 0.8444 '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
OW7 Fe1 OW8 91.40(8) . .
OW7 Fe1 OW6 89.95(8) . .
OW8 Fe1 OW6 92.11(10) . .
OW7 Fe1 OW4 177.74(8) . .
OW8 Fe1 OW4 90.56(8) . .
OW6 Fe1 OW4 91.09(8) . .
OW7 Fe1 OW5 89.69(7) . .
OW8 Fe1 OW5 176.42(9) . .
OW6 Fe1 OW5 91.29(9) . .
OW4 Fe1 OW5 88.28(7) . .
OW7 Fe1 OW9 90.01(7) . .
OW8 Fe1 OW9 90.08(8) . .
OW6 Fe1 OW9 177.81(9) . .
OW4 Fe1 OW9 88.88(8) . .
OW5 Fe1 OW9 86.51(8) . .
O3 S1 O2 109.93(12) . .
O3 S1 O4 110.53(12) . 1
O2 S1 O4 110.07(14) . 1
O3 S1 O4 110.53(12) . .
O2 S1 O4 110.07(14) . .
O4 S1 O4 0.00(19) 1 .
O3 S1 O1 110.07(12) . 1
O2 S1 O1 108.14(11) . 1
O4 S1 O1 108.05(12) 1 1
O4 S1 O1 108.05(12) . 1
O3 S1 O1 110.07(12) . .
O2 S1 O1 108.14(11) . .
O4 S1 O1 108.05(12) 1 .
O4 S1 O1 108.05(12) . .
O1 S1 O1 0.00(18) 1 .
O7 S2 O7 0.0(2) 1 .
O7 S2 O6 109.64(12) 1 .
O7 S2 O6 109.64(12) . .
O7 S2 O8 110.20(15) 1 .
O7 S2 O8 110.20(15) . .
O6 S2 O8 108.26(17) . .
O7 S2 O5 111.25(13) 1 .
O7 S2 O5 111.25(13) . .
O6 S2 O5 108.35(12) . .
O8 S2 O5 109.06(13) . .
Fe1 OW9 HW29 116(2) . .
Fe1 OW9 HW19 121(2) . .
HW29 OW9 HW19 108(2) . .
O1 O1 S1 0(10) 1 .
Fe1 OW5 HW25 122(2) . .
Fe1 OW5 HW15 120(2) . .
HW25 OW5 HW15 108(2) . .
HW12 OW2 HW22 108(3) . .
HW13 OW3 HW23 110(3) . .
Fe1 OW4 HW24 122(2) . .
Fe1 OW4 HW14 123(2) . .
HW24 OW4 HW14 109(2) . .
Fe1 OW7 HW27 129(2) . .
Fe1 OW7 HW17 125(2) . .
HW27 OW7 HW17 105(2) . .
Fe1 OW8 HW28 116(2) . .
Fe1 OW8 HW18 129(2) . .
HW28 OW8 HW18 114(2) . .
O7 O7 S2 0(10) 1 .
O4 O4 S1 0(10) 1 .
OW1 OW1 HW11 0(10) 1 .
OW1 OW1 HW21 0(10) 1 .
HW11 OW1 HW21 110(3) . .
Fe1 OW6 HW16 126(2) . .
Fe1 OW6 HW26 121(2) . .
HW16 OW6 HW26 112(2) . .
C1 N2 C7 108.7(2) . .
C1 N2 HN2 125.6 . .
C7 N2 HN2 125.6 . .
C1 N1 C2 108.6(2) . .
C1 N1 HN1 125.7 . .
C2 N1 HN1 125.7 . .
C8 N4 C14 108.6(2) . .
C8 N4 HN4 125.7 . .
C14 N4 HN4 125.7 . .
C3 C4 C5 122.4(3) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
C8 N3 C9 108.7(2) . .
C8 N3 HN3 125.6 . .
C9 N3 HN3 125.6 . .
N3 C9 C14 106.4(2) . .
N3 C9 C10 131.4(3) . .
C14 C9 C10 122.2(3) . .
N4 C14 C9 106.2(2) . .
N4 C14 C13 132.5(3) . .
C9 C14 C13 121.3(3) . .
C7 C2 N1 106.2(2) . .
C7 C2 C3 121.2(3) . .
N1 C2 C3 132.5(3) . .
N2 C7 C2 106.4(2) . .
N2 C7 C6 131.7(2) . .
C2 C7 C6 121.9(2) . .
C5 C6 C7 116.2(3) . .
C5 C6 H6 121.9 . .
C7 C6 H6 121.9 . .
C12 C13 C14 116.2(3) . .
C12 C13 H13 121.9 . .
C14 C13 H13 121.9 . .
C11 C10 C9 116.5(3) . .
C11 C10 H10 121.7 . .
C9 C10 H10 121.7 . .
N2 C1 N1 110.0(2) . .
N2 C1 H1 125.0 . .
N1 C1 H1 125.0 . .
C13 C12 C11 122.4(3) . .
C13 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C4 C3 C2 116.3(3) . .
C4 C3 H3 121.9 . .
C2 C3 H3 121.9 . .
C10 C11 C12 121.3(3) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C6 C5 C4 122.0(3) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
N3 C8 N4 110.0(3) . .
N3 C8 H8 125.0 . .
N4 C8 H8 125.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 OW7 2.1084(16) .
Fe1 OW8 2.1092(19) .
Fe1 OW6 2.1105(19) .
Fe1 OW4 2.1182(18) .
Fe1 OW5 2.1292(18) .
Fe1 OW9 2.1538(18) .
S1 O3 1.4534(19) .
S1 O2 1.4646(19) .
S1 O4 1.470(2) 1
S1 O4 1.470(2) .
S1 O1 1.4726(18) 1
S1 O1 1.4726(18) .
S2 O7 1.452(2) 1
S2 O7 1.452(2) .
S2 O6 1.4563(19) .
S2 O8 1.463(2) .
S2 O5 1.4646(18) .
OW9 HW29 0.828(17) .
OW9 HW19 0.843(17) .
O1 O1 0.000(4) 1
OW5 HW25 0.840(17) .
OW5 HW15 0.841(17) .
OW2 HW12 0.836(18) .
OW2 HW22 0.828(18) .
OW3 HW13 0.840(18) .
OW3 HW23 0.814(18) .
OW4 HW24 0.839(17) .
OW4 HW14 0.837(17) .
OW7 HW27 0.841(17) .
OW7 HW17 0.834(17) .
OW8 HW28 0.830(17) .
OW8 HW18 0.809(17) .
O7 O7 0.000(4) 1
O4 O4 0.000(6) 1
OW1 OW1 0.000(7) 1
OW1 HW11 0.834(18) .
OW1 HW21 0.830(18) .
OW6 HW16 0.798(17) .
OW6 HW26 0.826(16) .
N2 C1 1.316(3) .
N2 C7 1.381(3) .
N2 HN2 0.8600 .
N1 C1 1.322(4) .
N1 C2 1.383(3) .
N1 HN1 0.8600 .
N4 C8 1.318(4) .
N4 C14 1.383(3) .
N4 HN4 0.8600 .
C4 C3 1.362(5) .
C4 C5 1.393(6) .
C4 H4 0.9300 .
N3 C8 1.318(4) .
N3 C9 1.377(4) .
N3 HN3 0.8600 .
C9 C14 1.383(4) .
C9 C10 1.388(4) .
C14 C13 1.391(4) .
C2 C7 1.383(3) .
C2 C3 1.393(4) .
C7 C6 1.395(4) .
C6 C5 1.358(5) .
C6 H6 0.9300 .
C13 C12 1.372(5) .
C13 H13 0.9300 .
C10 C11 1.368(5) .
C10 H10 0.9300 .
C1 H1 0.9300 .
C12 C11 1.398(5) .
C12 H12 0.9300 .
C3 H3 0.9300 .
C11 H11 0.9300 .
C5 H5 0.9300 .
C8 H8 0.9300 .
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
OW1 HW21 O5 0.830(18) 1.97(2) 2.794(3) 169(4) 1_455
OW1 HW11 O7 0.834(18) 2.015(19) 2.826(3) 164(4) 1
OW2 HW22 O8 0.828(18) 2.01(3) 2.787(3) 157(4) 1_455
OW2 HW12 O4 0.836(18) 2.01(2) 2.797(3) 156(4) 1_655
OW3 HW13 O2 0.840(18) 1.94(2) 2.722(3) 154(4) 4_676
OW3 HW23 O8 0.814(18) 2.27(2) 3.040(4) 159(4) 4_576
OW3 HW23 O6 0.814(18) 2.43(3) 3.070(3) 136(4) 4_576
OW4 HW24 OW2 0.839(17) 1.945(17) 2.782(3) 175(3) .
OW4 HW14 OW3 0.837(17) 1.948(17) 2.782(3) 174(3) .
OW5 HW15 O2 0.841(17) 1.886(18) 2.714(3) 168(3) 4_676
OW5 HW25 OW3 0.840(17) 1.958(17) 2.796(3) 176(3) 1_455
OW6 HW16 O6 0.798(17) 1.977(17) 2.773(3) 175(3) 4_576
OW6 HW26 O5 0.826(16) 1.959(17) 2.782(3) 174(3) 4_476
OW7 HW27 O6 0.841(17) 1.895(18) 2.736(3) 179(3) 4_476
OW7 HW17 O4 0.834(17) 1.953(18) 2.785(3) 175(4) 1
OW8 HW28 O1 0.830(17) 1.893(17) 2.719(3) 174(3) 1
OW8 HW18 O4 0.809(17) 2.011(17) 2.819(3) 175(3) 1_655
OW9 HW19 O8 0.843(17) 1.896(17) 2.733(3) 172(3) 1_455
OW9 HW29 OW2 0.828(17) 1.950(17) 2.778(3) 178(4) 1_455
N1 HN1 O7 0.86 1.93 2.752(3) 159.6 1_455
N2 HN2 O3 0.86 1.83 2.690(3) 176.3 4_676
N3 HN3 O1 0.86 1.92 2.751(3) 163.4 2_645
N4 HN4 OW1 0.86 1.89 2.720(3) 161.0 1
