#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:41:08 +0100 (vie 25 de mar de 2016) $
#$Revision: 179759 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005535.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_7005535
loop_
_publ_author_name
'Wiggin, Seth B.'
'Hughes, Robert W.'
'Price, Daniel J.'
'Weller, Mark T.'
_publ_section_title
;
 Iron arsenate frameworks.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2935
_journal_page_last               2941
_journal_paper_doi               10.1039/b702847d
_journal_year                    2007
_chemical_formula_sum            'C6 H21 As7 Fe6 N2 O31'
_chemical_formula_weight         1476.79
_chemical_name_systematic
;
?
;
_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                109.927(2)
_cell_angle_beta                 100.807(2)
_cell_angle_gamma                101.320(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6364(3)
_cell_length_b                   10.8179(4)
_cell_length_c                   12.2213(5)
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     777.40(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15229
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.240
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.4847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    3.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+11.9557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                2592
_reflns_number_total             2740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702847d.txt
_cod_data_source_block           5
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.413(2) 0.3583(11) 0.4125(9) 0.057(4) Uani 1 1 d . . .
C2 C 0.530(3) 0.6008(12) 0.4505(9) 0.064(4) Uani 1 1 d . . .
C3 C 0.186(4) 0.506(2) 0.443(2) 0.048(6) Uani 0.50 1 d P . .
C4 C 0.767(5) 0.475(3) 0.430(2) 0.064(8) Uani 0.50 1 d P . .
N1 N 0.538(4) 0.4631(18) 0.3867(14) 0.050(5) Uani 0.50 1 d P . .
N2 N 0.367(4) 0.4805(16) 0.3925(13) 0.038(4) Uani 0.50 1 d P . .
As1 As 0.03576(10) 0.28564(7) 0.08490(6) 0.0087(2) Uani 1 1 d . . .
As2 As -0.42928(12) -0.03589(8) -0.16168(7) 0.0185(2) Uani 1 1 d . . .
As3 As -0.27807(11) 0.59847(7) 0.15857(6) 0.0097(2) Uani 1 1 d . . .
As4 As -0.0731(4) 0.0622(2) 0.3943(2) 0.0471(6) Uani 0.50 1 d P . .
Fe1 Fe 0.51410(15) 0.26612(10) 0.03548(9) 0.0101(2) Uani 1 1 d . . .
Fe2 Fe -0.20627(15) 0.40622(10) -0.10517(9) 0.0115(3) Uani 1 1 d . . .
Fe3 Fe -0.10432(16) -0.00300(10) 0.10356(9) 0.0115(3) Uani 1 1 d . . .
O1 O -0.0128(8) 0.2009(5) 0.1739(5) 0.0146(10) Uani 1 1 d . . .
O2 O -0.1977(7) 0.2809(5) -0.0039(4) 0.0105(10) Uani 1 1 d . . .
O3 O 0.1862(7) 0.2132(5) -0.0035(4) 0.0111(10) Uani 1 1 d . . .
O4 O 0.1735(8) 0.4486(5) 0.1753(5) 0.0133(10) Uani 1 1 d . . .
O5 O -0.1796(7) 0.0106(5) -0.0635(4) 0.0109(10) Uani 1 1 d . . .
O6 O -0.4125(15) -0.0279(11) -0.2849(8) 0.066(2) Uani 1 1 d . . .
O7 O -0.5792(8) 0.0625(5) -0.0894(4) 0.0116(10) Uani 1 1 d . . .
O8 O -0.5416(8) -0.1964(5) -0.1698(5) 0.0155(11) Uani 1 1 d . . .
H8 H -0.6279 -0.2609 -0.2474 0.023 Uiso 1 1 calc R . .
O9 O -0.0058(9) -0.0078(6) 0.2671(5) 0.0232(12) Uani 1 1 d . . .
O10 O -0.175(3) 0.1773(16) 0.4258(15) 0.056(4) Uani 0.50 1 d P . .
O11 O -0.231(4) -0.0789(19) 0.4037(19) 0.082(7) Uani 0.50 1 d P . .
H11 H -0.1729 -0.1428 0.3880 0.124 Uiso 0.50 1 calc PR . .
O12 O 0.167(3) 0.1204(19) 0.5033(13) 0.053(4) Uani 0.50 1 d P . .
O13 O -0.1327(9) 0.7162(7) 0.2919(5) 0.0314(15) Uani 1 1 d . . .
H13 H -0.0804 0.7890 0.2842 0.047 Uiso 1 1 calc R . .
O14 O -0.1202(7) 0.5682(5) 0.0644(4) 0.0106(10) Uani 1 1 d . . .
O15 O -0.4820(8) 0.6495(5) 0.0972(5) 0.0152(11) Uani 1 1 d . . .
O17 O -0.3868(8) 0.4511(5) 0.1703(5) 0.0166(11) Uani 1 1 d . . .
O16 O -0.2736(10) 0.2492(6) -0.2742(5) 0.0260(13) Uani 1 1 d . . .
H16 H -0.3322 0.1744 -0.2716 0.039 Uiso 1 1 calc R . .
H1 H 0.4952 0.4390 0.3036 0.150 Uiso 0.50 1 d P . .
H1A H 0.5278 0.3357 0.3797 0.150 Uiso 1 1 d . . .
H1B H 0.2866 0.2789 0.3710 0.150 Uiso 1 1 d . . .
H2 H 0.3262 0.4579 0.3078 0.150 Uiso 0.50 1 d P . .
H2A H 0.3822 0.6084 0.4262 0.150 Uiso 1 1 d . . .
H2B H 0.6220 0.6661 0.4349 0.150 Uiso 1 1 d . . .
H3A H 0.0567 0.4240 0.3936 0.150 Uiso 0.50 1 d P . .
H3B H 0.1479 0.5819 0.4303 0.150 Uiso 0.50 1 d P . .
H4A H 0.8466 0.5516 0.4190 0.150 Uiso 0.50 1 d P . .
H4B H 0.7907 0.3924 0.3821 0.150 Uiso 0.50 1 d P . .
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'
As As 0.0499 2.0058 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 48.1(12) . . ?
N1 C1 C2 108.9(11) . 2_666 ?
N2 C1 C2 105.6(10) . 2_666 ?
N1 C1 H1A 64.7(12) . . ?
N2 C1 H1A 110.2(13) . . ?
C2 C1 H1A 112.2(13) 2_666 . ?
N1 C1 H1B 138.6(12) . . ?
N2 C1 H1B 109.8(14) . . ?
C2 C1 H1B 111.2(12) 2_666 . ?
H1A C1 H1B 107.9 . . ?
N2 C2 N1 50.2(12) . . ?
N2 C2 C1 110.6(12) . 2_666 ?
N1 C2 C1 112.2(10) . 2_666 ?
N2 C2 H2A 62.8(12) . . ?
N1 C2 H2A 110.3(15) . . ?
C1 C2 H2A 106.1(13) 2_666 . ?
N2 C2 H2B 141.7(12) . . ?
N1 C2 H2B 112.6(16) . . ?
C1 C2 H2B 107.7(11) 2_666 . ?
H2A C2 H2B 107.6 . . ?
C4 C3 N2 111(2) 2_666 . ?
C4 C3 H3A 109(2) 2_666 . ?
N2 C3 H3A 108.0(18) . . ?
C4 C3 H3B 112(2) 2_666 . ?
N2 C3 H3B 110.0(18) . . ?
H3A C3 H3B 105 . . ?
C3 C4 N1 108(2) 2_666 . ?
C3 C4 H4A 112(2) 2_666 . ?
N1 C4 H4A 108(2) . . ?
C3 C4 H4B 111(2) 2_666 . ?
N1 C4 H4B 107(2) . . ?
H4A C4 H4B 111(3) . . ?
C1 N1 C2 115.9(17) . . ?
C1 N1 C4 109.4(17) . . ?
C2 N1 C4 101.9(17) . . ?
C1 N1 H1 107.4(17) . . ?
C2 N1 H1 110.4(17) . . ?
C4 N1 H1 112(2) . . ?
C2 N1 H1A 151.1(15) . . ?
C4 N1 H1A 79.3(16) . . ?
H1 N1 H1A 95.4(13) . . ?
C2 N2 C3 106.0(15) . . ?
C2 N2 C1 115.7(15) . . ?
C3 N2 C1 106.6(15) . . ?
C2 N2 H1 86.2(13) . . ?
C3 N2 H1 161.3(16) . . ?
C1 N2 H1 79.7(11) . . ?
C2 N2 H2 110.7(15) . . ?
C3 N2 H2 110(2) . . ?
C1 N2 H2 108.1(14) . . ?
H1 N2 H2 52.0(10) . . ?
C3 N2 H2A 71.8(13) . . ?
C1 N2 H2A 153.2(13) . . ?
H1 N2 H2A 110.6(12) . . ?
H2 N2 H2A 97.1(12) . . ?
O1 As1 O4 107.7(3) . . ?
O1 As1 O2 110.2(2) . . ?
O4 As1 O2 110.1(2) . . ?
O1 As1 O3 109.7(2) . . ?
O4 As1 O3 109.2(2) . . ?
O2 As1 O3 109.8(2) . . ?
O6 As2 O8 115.0(4) . . ?
O6 As2 O5 110.8(4) . . ?
O8 As2 O5 103.0(2) . . ?
O6 As2 O7 114.8(4) . . ?
O8 As2 O7 103.9(2) . . ?
O5 As2 O7 108.3(2) . . ?
O13 As3 O17 111.0(3) . . ?
O13 As3 O14 109.1(3) . . ?
O17 As3 O14 108.6(2) . . ?
O13 As3 O15 111.4(3) . . ?
O17 As3 O15 107.4(2) . . ?
O14 As3 O15 109.2(2) . . ?
O10 As4 O9 127.5(7) . . ?
O10 As4 O12 105.3(9) . . ?
O9 As4 O12 102.6(5) . . ?
O10 As4 O11 109.1(11) . . ?
O9 As4 O11 102.2(7) . . ?
O12 As4 O11 109.2(10) . . ?
O17 Fe1 O8 84.5(2) 1_655 2 ?
O17 Fe1 O2 93.9(2) 1_655 1_655 ?
O8 Fe1 O2 105.0(2) 2 1_655 ?
O17 Fe1 O3 104.9(2) 1_655 . ?
O8 Fe1 O3 92.3(2) 2 . ?
O2 Fe1 O3 155.6(2) 1_655 . ?
O17 Fe1 O7 172.8(2) 1_655 1_655 ?
O8 Fe1 O7 88.4(2) 2 1_655 ?
O2 Fe1 O7 86.56(19) 1_655 1_655 ?
O3 Fe1 O7 76.69(19) . 1_655 ?
O17 Fe1 O15 92.2(2) 1_655 2_565 ?
O8 Fe1 O15 176.3(2) 2 2_565 ?
O2 Fe1 O15 76.86(19) 1_655 2_565 ?
O3 Fe1 O15 86.94(19) . 2_565 ?
O7 Fe1 O15 94.90(19) 1_655 2_565 ?
O4 Fe2 O15 109.3(2) 2_565 2_465 ?
O4 Fe2 O14 90.79(19) 2_565 2_565 ?
O15 Fe2 O14 158.6(2) 2_465 2_565 ?
O4 Fe2 O16 92.2(2) 2_565 . ?
O15 Fe2 O16 92.1(2) 2_465 . ?
O14 Fe2 O16 94.8(2) 2_565 . ?
O4 Fe2 O14 86.52(19) 2_565 . ?
O15 Fe2 O14 91.26(19) 2_465 . ?
O14 Fe2 O14 82.17(19) 2_565 . ?
O16 Fe2 O14 176.6(2) . . ?
O4 Fe2 O2 169.7(2) 2_565 . ?
O15 Fe2 O2 76.13(18) 2_465 . ?
O14 Fe2 O2 82.92(18) 2_565 . ?
O16 Fe2 O2 96.4(2) . . ?
O14 Fe2 O2 84.59(18) . . ?
O1 Fe3 O9 91.4(2) . . ?
O1 Fe3 O7 107.0(2) . 2_455 ?
O9 Fe3 O7 95.4(2) . 2_455 ?
O1 Fe3 O5 91.7(2) . 2 ?
O9 Fe3 O5 94.4(2) . 2 ?
O7 Fe3 O5 158.6(2) 2_455 2 ?
O1 Fe3 O5 86.2(2) . . ?
O9 Fe3 O5 175.2(2) . . ?
O7 Fe3 O5 89.36(19) 2_455 . ?
O5 Fe3 O5 81.5(2) 2 . ?
O1 Fe3 O3 170.0(2) . 2 ?
O9 Fe3 O3 97.1(2) . 2 ?
O7 Fe3 O3 77.56(18) 2_455 2 ?
O5 Fe3 O3 82.41(19) 2 2 ?
O5 Fe3 O3 84.93(19) . 2 ?
As1 O1 Fe3 119.7(3) . . ?
As1 O2 Fe1 126.8(3) . 1_455 ?
As1 O2 Fe2 121.4(3) . . ?
Fe1 O2 Fe2 102.27(19) 1_455 . ?
As1 O3 Fe1 127.2(3) . . ?
As1 O3 Fe3 121.9(3) . 2 ?
Fe1 O3 Fe3 101.9(2) . 2 ?
As1 O4 Fe2 119.8(3) . 2_565 ?
As2 O5 Fe3 128.3(3) . 2 ?
As2 O5 Fe3 127.5(3) . . ?
Fe3 O5 Fe3 98.5(2) 2 . ?
As2 O7 Fe3 127.4(3) . 2_455 ?
As2 O7 Fe1 130.2(3) . 1_455 ?
Fe3 O7 Fe1 102.4(2) 2_455 1_455 ?
As2 O8 Fe1 128.3(3) . 2 ?
As2 O8 H8 115.9 . . ?
Fe1 O8 H8 115.9 2 . ?
As4 O9 Fe3 130.3(3) . . ?
As4 O11 H11 109.5 . . ?
O11 O12 As4 129.5(16) 2_556 . ?
As3 O13 H13 109.5 . . ?
As3 O14 Fe2 129.4(3) . 2_565 ?
As3 O14 Fe2 125.4(3) . . ?
Fe2 O14 Fe2 97.83(19) 2_565 . ?
As3 O15 Fe2 125.0(3) . 2_465 ?
As3 O15 Fe1 131.3(3) . 2_565 ?
Fe2 O15 Fe1 102.0(2) 2_465 2_565 ?
As3 O17 Fe1 125.3(3) . 1_455 ?
Fe2 O16 H16 109.5 . . ?
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 1.43(2) . ?
C1 N2 1.50(2) . ?
C1 C2 1.528(14) 2_666 ?
C1 H1A 0.959 . ?
C1 H1B 0.980 . ?
C2 N2 1.38(2) . ?
C2 N1 1.44(2) . ?
C2 C1 1.528(14) 2_666 ?
C2 H2A 0.999 . ?
C2 H2B 0.934 . ?
C3 C4 1.46(3) 2_666 ?
C3 N2 1.48(3) . ?
C3 H3A 1.01(2) . ?
C3 H3B 0.96(2) . ?
C4 C3 1.46(3) 2_666 ?
C4 N1 1.47(4) . ?
C4 H4A 0.95(3) . ?
C4 H4B 0.95(3) . ?
N1 H1 0.928(16) . ?
N2 H2 0.948(14) . ?
N2 H2A 1.279(16) . ?
As1 O1 1.680(5) . ?
As1 O4 1.681(5) . ?
As1 O2 1.697(5) . ?
As1 O3 1.707(5) . ?
As2 O6 1.561(9) . ?
As2 O8 1.710(5) . ?
As2 O5 1.719(5) . ?
As2 O7 1.734(5) . ?
As3 O13 1.650(6) . ?
As3 O17 1.681(5) . ?
As3 O14 1.691(5) . ?
As3 O15 1.701(5) . ?
As4 O10 1.505(14) . ?
As4 O9 1.667(6) . ?
As4 O12 1.716(16) . ?
As4 O11 1.726(19) . ?
Fe1 O17 1.995(5) 1_655 ?
Fe1 O8 2.021(5) 2 ?
Fe1 O2 2.048(5) 1_655 ?
Fe1 O3 2.056(5) . ?
Fe1 O7 2.094(5) 1_655 ?
Fe1 O15 2.113(5) 2_565 ?
Fe2 O4 2.025(5) 2_565 ?
Fe2 O15 2.069(5) 2_465 ?
Fe2 O14 2.070(5) 2_565 ?
Fe2 O16 2.078(6) . ?
Fe2 O14 2.093(5) . ?
Fe2 O2 2.126(5) . ?
Fe3 O1 1.990(5) . ?
Fe3 O9 2.005(6) . ?
Fe3 O7 2.028(5) 2_455 ?
Fe3 O5 2.044(5) 2 ?
Fe3 O5 2.071(5) . ?
Fe3 O3 2.082(5) 2 ?
O2 Fe1 2.048(5) 1_455 ?
O3 Fe3 2.082(5) 2 ?
O4 Fe2 2.025(5) 2_565 ?
O5 Fe3 2.044(5) 2 ?
O7 Fe3 2.028(5) 2_455 ?
O7 Fe1 2.094(5) 1_455 ?
O8 Fe1 2.021(5) 2 ?
O8 H8 0.9500 . ?
O11 H11 0.8400 . ?
O12 O11 1.38(3) 2_556 ?
O13 H13 0.8400 . ?
O14 Fe2 2.070(5) 2_565 ?
O15 Fe2 2.069(5) 2_465 ?
O15 Fe1 2.113(5) 2_565 ?
O17 Fe1 1.995(5) 1_455 ?
O16 H16 0.8400 . ?
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
O8 H8 N1 0.95 2.53 3.192(18) 127.1 2
O11 H11 O13 0.84 1.68 2.46(2) 152.4 1_545
O13 H13 O9 0.84 2.25 3.072(9) 168.0 1_565
O16 H16 O6 0.84 2.09 2.908(12) 164.4 .
N1 H1 O17 0.928(16) 1.968(5) 2.747(18) 140.3(16) 1_655
N1 H1 O4 0.928(16) 2.444(5) 3.13(2) 130.7(16) .
N2 H2 O4 0.948(14) 1.702(5) 2.596(15) 155.8(14) .
