 
data_x
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C12 H20 N12, C O3, 5(H2 O)'
_chemical_formula_sum
 'C13 H30 N12 O8' 
_chemical_formula_weight          482.49

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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.1746(5)
_cell_length_b                    11.1625(7)
_cell_length_c                    13.3590(9)
_cell_angle_alpha                 106.939(3)
_cell_angle_beta                  98.293(3)
_cell_angle_gamma                 96.435(3)
_cell_volume                      1138.52(13)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     8922
_cell_measurement_theta_min       2.544
_cell_measurement_theta_max       26.111
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'light yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.407          
_exptl_crystal_F_000              512
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.05
_exptl_absorpt_coefficient_mu     0.117
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ''BRUKER apex III''
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             41358
_diffrn_reflns_av_unetI/netI      0.0616
_diffrn_reflns_av_R_equivalents   0.1001
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          2.758
_diffrn_reflns_theta_max          27.581
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.996
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.996
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.996
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              5253
_reflns_number_gt                 2976
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          5253
_refine_ls_number_parameters      386
_refine_ls_number_restraints      36
_refine_ls_R_factor_all           0.1287
_refine_ls_R_factor_gt            0.0662
_refine_ls_wR_factor_ref          0.1852
_refine_ls_wR_factor_gt           0.1546
_refine_ls_goodness_of_fit_ref    1.008
_refine_ls_restrained_S_all       1.006
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
N1 N 0.2908(3) 0.8754(3) -0.04496(19) 0.0634(8) Uani 1 1 d D . . . .
H1A H 0.363(4) 0.934(3) -0.056(3) 0.095 Uiso 1 1 d D U . . .
H1B H 0.272(5) 0.804(3) -0.099(2) 0.095 Uiso 1 1 d D U . . .
N2 N 0.2568(5) 0.7562(4) 0.0674(3) 0.1102(15) Uani 1 1 d D . . . .
H2A H 0.277(6) 0.744(4) 0.1308(19) 0.132 Uiso 1 1 d D U . . .
H2B H 0.183(5) 0.704(4) 0.012(2) 0.132 Uiso 1 1 d D U . . .
N3 N 0.4563(3) 0.9413(2) 0.12107(16) 0.0453(6) Uani 1 1 d . . . . .
N4 N 0.4898(3) 0.9121(2) 0.21607(16) 0.0434(5) Uani 1 1 d . . . . .
N5 N 1.0250(2) 1.15859(19) 0.73190(16) 0.0398(5) Uani 1 1 d . . . . .
N6 N 1.1464(3) 1.2589(2) 0.79265(17) 0.0465(6) Uani 1 1 d . . . . .
H6A H 1.175(4) 1.324(3) 0.770(2) 0.056 Uiso 1 1 d . U . . .
N7 N 1.3356(3) 1.3555(2) 0.94555(19) 0.0584(7) Uani 1 1 d D . . . .
H7A H 1.368(4) 1.411(3) 0.911(2) 0.070 Uiso 1 1 d D U . . .
H7B H 1.390(4) 1.357(3) 1.0074(17) 0.070 Uiso 1 1 d D U . . .
N8 N 1.1721(3) 1.1653(2) 0.92493(19) 0.0560(7) Uani 1 1 d D . . . .
H8A H 1.092(3) 1.100(2) 0.887(2) 0.067 Uiso 1 1 d D U . . .
H8B H 1.228(4) 1.165(3) 0.9873(18) 0.067 Uiso 1 1 d D U . . .
N9 N 0.4432(3) 0.6825(2) 0.49509(16) 0.0405(5) Uani 1 1 d . . . . .
N10 N 0.3686(3) 0.5977(2) 0.53885(19) 0.0465(6) Uani 1 1 d . . . . .
H10A H 0.382(4) 0.617(3) 0.608(2) 0.056 Uiso 1 1 d . U . . .
N11 N 0.1637(3) 0.4311(2) 0.5167(2) 0.0528(6) Uani 1 1 d D . . . .
H11A H 0.085(3) 0.372(2) 0.4720(18) 0.063 Uiso 1 1 d D U . . .
H11B H 0.180(4) 0.448(3) 0.5875(13) 0.063 Uiso 1 1 d D U . . .
N12 N 0.2090(4) 0.4946(3) 0.3737(2) 0.0719(9) Uani 1 1 d D . . . .
H12A H 0.268(4) 0.544(3) 0.345(3) 0.086 Uiso 1 1 d D U . . .
H12B H 0.126(3) 0.431(2) 0.334(2) 0.086 Uiso 1 1 d D U . . .
C1 C 0.3379(4) 0.8579(3) 0.0515(2) 0.0545(8) Uani 1 1 d . . . . .
C2 C 0.6095(3) 0.9874(3) 0.28440(19) 0.0410(6) Uani 1 1 d . . . . .
H2 H 0.666060 1.053523 0.267195 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6621(3) 0.9735(2) 0.39012(18) 0.0346(6) Uani 1 1 d . . . . .
C4 C 0.7864(3) 1.0664(2) 0.46369(18) 0.0360(6) Uani 1 1 d . . . . .
H4 H 0.835314 1.133196 0.443920 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8380(3) 1.0608(2) 0.56542(18) 0.0338(5) Uani 1 1 d . . . . .
C6 C 0.7648(3) 0.9600(2) 0.59447(19) 0.0360(6) Uani 1 1 d . . . . .
H6 H 0.798783 0.955031 0.662450 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6414(3) 0.8670(2) 0.52227(18) 0.0344(6) Uani 1 1 d . . . . .
C8 C 0.5913(3) 0.8741(2) 0.42031(18) 0.0369(6) Uani 1 1 d . . . . .
H8 H 0.509152 0.811321 0.371948 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9668(3) 1.1614(2) 0.63997(19) 0.0407(6) Uani 1 1 d . . . . .
H9 H 1.007242 1.229628 0.618864 0.049 Uiso 1 1 calc R U . . .
C10 C 1.2189(3) 1.2584(3) 0.8887(2) 0.0431(6) Uani 1 1 d . . . . .
C11 C 0.5595(3) 0.7673(2) 0.5575(2) 0.0394(6) Uani 1 1 d . . . . .
H11 H 0.593252 0.766177 0.626661 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2445(3) 0.5074(3) 0.4760(2) 0.0460(7) Uani 1 1 d . . . . .
C13 C 0.6579(4) 0.4445(3) 0.2163(2) 0.0543(8) Uani 1 1 d . . . . .
O1 O 0.5566(3) 0.4591(2) 0.14235(18) 0.0837(8) Uani 1 1 d . . . . .
O2 O 0.7878(3) 0.5263(2) 0.26183(18) 0.0826(8) Uani 1 1 d . . . . .
O3 O 0.6289(3) 0.3473(2) 0.24766(16) 0.0688(7) Uani 1 1 d . . . . .
O1W O 0.0008(5) 0.4492(4) 0.0981(3) 0.1484(16) Uani 1 1 d D . . . .
H1E H -0.043(9) 0.514(4) 0.123(5) 0.223 Uiso 1 1 d D U . . .
H1D H -0.002(11) 0.405(6) 0.141(5) 0.223 Uiso 1 1 d D U . . .
O2W O 0.3183(4) 0.5981(3) 0.2131(2) 0.1027(9) Uani 1 1 d D . . . .
H2D H 0.400(4) 0.556(4) 0.202(4) 0.154 Uiso 1 1 d D U . . .
H2E H 0.232(4) 0.553(4) 0.167(3) 0.154 Uiso 1 1 d D U . . .
O3W O 0.3483(3) 0.1795(2) 0.13785(18) 0.0622(6) Uani 1 1 d D . . . .
H3D H 0.381(4) 0.1084(16) 0.132(3) 0.093 Uiso 1 1 d D U . . .
H3E H 0.432(3) 0.239(2) 0.168(3) 0.093 Uiso 1 1 d D U . . .
O4W O -0.0744(3) 0.2756(2) 0.32964(18) 0.0723(7) Uani 1 1 d D . . . .
H4E H -0.162(3) 0.294(4) 0.299(3) 0.109 Uiso 1 1 d D U . . .
H4D H -0.028(5) 0.232(4) 0.281(2) 0.109 Uiso 1 1 d D U . . .
O5W O 0.0262(4) 0.0994(3) 0.1584(3) 0.0675(12) Uani 0.747(7) 1 d D . P A 1
H5D H 0.124(3) 0.137(6) 0.161(4) 0.101 Uiso 0.747(7) 1 d D U P A 1
H5E H -0.041(4) 0.111(5) 0.109(3) 0.101 Uiso 0.747(7) 1 d D U P A 1
O5B O 0.0579(15) 0.2393(16) 0.1615(10) 0.109(6) Uani 0.253(7) 1 d D . P A 2
H5F H 0.04(2) 0.310(11) 0.202(17) 0.163 Uiso 0.253(7) 1 d D U P A 2
H5G H 0.162(6) 0.239(18) 0.163(17) 0.163 Uiso 0.253(7) 1 d D U P A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
N1 C1 1.367(3) . ?
N1 H1A 0.892(19) . ?
N1 H1B 0.886(18) . ?
N2 C1 1.336(4) . ?
N2 H2A 0.890(18) . ?
N2 H2B 0.889(18) . ?
N3 C1 1.305(3) . ?
N3 N4 1.397(3) . ?
N4 C2 1.268(3) . ?
N5 C9 1.262(3) . ?
N5 N6 1.373(3) . ?
N6 C10 1.335(3) . ?
N6 H6A 0.89(3) . ?
N7 C10 1.319(3) . ?
N7 H7A 0.912(17) . ?
N7 H7B 0.876(17) . ?
N8 C10 1.311(3) . ?
N8 H8A 0.890(18) . ?
N8 H8B 0.893(18) . ?
N9 C11 1.267(3) . ?
N9 N10 1.380(3) . ?
N10 C12 1.335(3) . ?
N10 H10A 0.87(3) . ?
N11 C12 1.307(3) . ?
N11 H11A 0.881(16) . ?
N11 H11B 0.894(16) . ?
N12 C12 1.316(4) . ?
N12 H12A 0.891(17) . ?
N12 H12B 0.904(17) . ?
C2 C3 1.473(3) . ?
C2 H2 0.9300 . ?
C3 C8 1.383(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(3) . ?
C5 C9 1.464(3) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(3) . ?
C7 C11 1.462(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C13 O1 1.256(3) . ?
C13 O2 1.267(3) . ?
C13 O3 1.283(3) . ?
O1W H1E 0.849(10) . ?
O1W H1D 0.862(10) . ?
O2W H2D 0.864(10) . ?
O2W H2E 0.864(10) . ?
O3W H3D 0.852(10) . ?
O3W H3E 0.854(10) . ?
O4W H4E 0.855(10) . ?
O4W H4D 0.858(10) . ?
O5W H5D 0.853(10) . ?
O5W H5E 0.851(10) . ?
O5B H5F 0.851(10) . ?
O5B H5G 0.851(10) . ?
 
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
C1 N1 H1A 112(3) . . ?
C1 N1 H1B 113(3) . . ?
H1A N1 H1B 111(4) . . ?
C1 N2 H2A 120(3) . . ?
C1 N2 H2B 116(3) . . ?
H2A N2 H2B 123(3) . . ?
C1 N3 N4 111.8(2) . . ?
C2 N4 N3 114.1(2) . . ?
C9 N5 N6 115.8(2) . . ?
C10 N6 N5 118.7(2) . . ?
C10 N6 H6A 120(2) . . ?
N5 N6 H6A 121.3(19) . . ?
C10 N7 H7A 115.8(19) . . ?
C10 N7 H7B 120.7(19) . . ?
H7A N7 H7B 122(2) . . ?
C10 N8 H8A 122(2) . . ?
C10 N8 H8B 118(2) . . ?
H8A N8 H8B 120(3) . . ?
C11 N9 N10 115.8(2) . . ?
C12 N10 N9 117.7(2) . . ?
C12 N10 H10A 121(2) . . ?
N9 N10 H10A 119(2) . . ?
C12 N11 H11A 116.1(19) . . ?
C12 N11 H11B 119.3(19) . . ?
H11A N11 H11B 124(2) . . ?
C12 N12 H12A 121(2) . . ?
C12 N12 H12B 117(2) . . ?
H12A N12 H12B 122(3) . . ?
N3 C1 N2 125.0(3) . . ?
N3 C1 N1 118.1(3) . . ?
N2 C1 N1 116.8(3) . . ?
N4 C2 C3 122.2(2) . . ?
N4 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C8 C3 C4 118.7(2) . . ?
C8 C3 C2 122.8(2) . . ?
C4 C3 C2 118.5(2) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 C9 119.2(2) . . ?
C6 C5 C9 121.7(2) . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 C11 118.8(2) . . ?
C8 C7 C11 121.3(2) . . ?
C3 C8 C7 120.8(2) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N5 C9 C5 122.3(2) . . ?
N5 C9 H9 118.9 . . ?
C5 C9 H9 118.9 . . ?
N8 C10 N7 121.9(2) . . ?
N8 C10 N6 120.5(2) . . ?
N7 C10 N6 117.6(2) . . ?
N9 C11 C7 121.0(2) . . ?
N9 C11 H11 119.5 . . ?
C7 C11 H11 119.5 . . ?
N11 C12 N12 121.2(2) . . ?
N11 C12 N10 119.2(2) . . ?
N12 C12 N10 119.5(2) . . ?
O1 C13 O2 120.5(3) . . ?
O1 C13 O3 120.1(2) . . ?
O2 C13 O3 119.4(2) . . ?
H1E O1W H1D 107(3) . . ?
H2D O2W H2E 106(2) . . ?
H3D O3W H3E 108(2) . . ?
H4E O4W H4D 107(2) . . ?
H5D O5W H5E 109(3) . . ?
H5F O5B H5G 110(3) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C1 N3 N4 C2 176.9(3) . . . . ?
C9 N5 N6 C10 -176.7(3) . . . . ?
C11 N9 N10 C12 179.5(3) . . . . ?
N4 N3 C1 N2 0.0(5) . . . . ?
N4 N3 C1 N1 179.3(3) . . . . ?
N3 N4 C2 C3 179.1(2) . . . . ?
N4 C2 C3 C8 3.6(4) . . . . ?
N4 C2 C3 C4 -175.0(3) . . . . ?
C8 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 178.1(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C9 -179.2(2) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C9 C5 C6 C7 179.2(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C5 C6 C7 C11 -176.0(2) . . . . ?
C4 C3 C8 C7 0.5(4) . . . . ?
C2 C3 C8 C7 -178.0(2) . . . . ?
C6 C7 C8 C3 -0.5(4) . . . . ?
C11 C7 C8 C3 175.8(2) . . . . ?
N6 N5 C9 C5 179.4(2) . . . . ?
C4 C5 C9 N5 -176.5(3) . . . . ?
C6 C5 C9 N5 4.0(4) . . . . ?
N5 N6 C10 N8 -1.5(4) . . . . ?
N5 N6 C10 N7 179.8(3) . . . . ?
N10 N9 C11 C7 -176.4(2) . . . . ?
C6 C7 C11 N9 178.1(3) . . . . ?
C8 C7 C11 N9 1.8(4) . . . . ?
N9 N10 C12 N11 -175.4(3) . . . . ?
N9 N10 C12 N12 6.5(4) . . . . ?
 
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 
 _geom_hbond_publ_flag
N1 H1A N3  0.892(19) 2.34(2) 3.219(3) 168(3) 2_675 yes
N1 H1B O3  0.886(18) 2.50(3) 3.301(4) 150(3) 2_665 yes
N2 H2A O2W  0.890(18) 2.25(3) 3.013(5) 144(4) . yes
N2 H2B O1W  0.889(18) 2.16(2) 3.033(5) 167(4) 2_565 yes
N6 H6A O2  0.89(3) 1.84(3) 2.722(3) 170(3) 2_776 yes
N7 H7A O1  0.912(17) 1.876(18) 2.783(3) 173(3) 2_776 yes
N7 H7B O1  0.876(17) 2.04(2) 2.811(3) 147(3) 1_666 yes
N8 H8A O5W^a  0.890(18) 2.20(2) 3.014(4) 152(3) 2_666 yes
N8 H8B O3W  0.893(18) 2.059(19) 2.949(3) 174(3) 1_666 yes
N10 H10A O3  0.87(3) 1.87(3) 2.733(3) 170(3) 2_666 yes
N11 H11A O4W  0.881(16) 2.060(17) 2.892(3) 157(3) . yes
N11 H11B O2  0.894(16) 1.924(17) 2.817(3) 176(3) 2_666 yes
N12 H12A O2W  0.891(17) 2.10(2) 2.916(4) 151(3) . yes
N12 H12B O4W  0.904(17) 2.23(2) 3.032(4) 147(3) . yes
N12 H12B O5B^b  0.904(17) 2.58(3) 3.343(13) 142(3) . yes
O1W H1E O2  0.849(10) 2.45(6) 2.983(5) 122(6) 1_455 yes
O1W H1D O5B^b  0.862(10) 2.05(5) 2.777(19) 142(6) . yes
O2W H2D O1  0.864(10) 1.884(18) 2.729(5) 166(5) . yes
O2W H2E O1W  0.864(10) 2.035(19) 2.873(5) 163(5) . yes
O3W H3D N3  0.852(10) 2.002(11) 2.853(3) 178(4) 1_545 yes
O3W H3E O3  0.854(10) 1.873(12) 2.718(3) 170(3) . yes
O4W H4E O3  0.855(10) 1.961(11) 2.811(3) 172(4) 1_455 yes
O4W H4D O5W^a  0.858(10) 2.001(16) 2.839(5) 165(4) . yes
O4W H4D O5B^b  0.858(10) 1.85(3) 2.578(13) 142(4) . yes
O5W^a H5D^a O3W  0.853(10) 1.930(19) 2.763(4) 165(6) . yes
O5W^a H5E^a N1  0.851(10) 2.13(3) 2.893(4) 148(4) 2_565 yes
O5B^b H5F^b N12  0.851(10) 2.66(14) 3.343(13) 138(17) . yes
O5B^b H5F^b O1W  0.851(10) 2.4(3) 2.777(19) 109(21) . yes
O5B^b H5G^b O3W  0.851(10) 1.76(6) 2.575(14) 159(18) . yes
 
_refine_diff_density_max    0.430
_refine_diff_density_min   -0.257
_refine_diff_density_rms    0.048



