 
data_07skc0009p-1
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
DL-tartaric acid & 1,1,3,3-tetramethylbutylamine
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C20 H48 N2 O8'
_chemical_formula_weight          444.60
 
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'
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.3059(4)
_cell_length_b                    10.8568(8)
_cell_length_c                    15.6687(11)
_cell_angle_alpha                 71.627(3)
_cell_angle_beta                  77.606(4)
_cell_angle_gamma                 81.799(4)
_cell_volume                      1305.36(15)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5578
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        plate
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.131
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              492
_exptl_absorpt_coefficient_mu     0.086
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9915
_exptl_absorpt_correction_T_max   0.9983
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             19865
_diffrn_reflns_av_R_equivalents   0.0859
_diffrn_reflns_av_sigmaI/netI     0.1065
_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        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          2.92
_diffrn_reflns_theta_max          27.48
_reflns_number_total              5901
_reflns_number_gt                 3285
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'  
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0584P)²+4.9704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5901
_refine_ls_number_parameters      301
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.2055
_refine_ls_R_factor_gt            0.1202
_refine_ls_wR_factor_ref          0.2818
_refine_ls_wR_factor_gt           0.2302
_refine_ls_goodness_of_fit_ref    1.085
_refine_ls_restrained_S_all       1.085
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.5147(5) 0.1400(4) -0.0946(3) 0.0230(9) Uani 1 1 d . . .
C2 C 0.6119(5) 0.2415(4) -0.0834(3) 0.0234(9) Uani 1 1 d . . .
H2 H 0.7024 0.2635 -0.1380 0.028 Uiso 1 1 calc R . .
C3 C 0.6927(5) 0.1886(4) 0.0015(3) 0.0268(10) Uani 1 1 d . . .
H3 H 0.7618 0.1062 -0.0014 0.032 Uiso 1 1 calc R . .
C4 C 0.8045(6) 0.2890(4) 0.0008(3) 0.0295(11) Uani 1 1 d . . .
O1A O 0.3610(4) 0.1638(3) -0.0868(2) 0.0306(8) Uani 1 1 d . . .
O1B O 0.5955(4) 0.0397(3) -0.1100(2) 0.0277(7) Uani 1 1 d . . .
O2 O 0.5128(4) 0.3578(3) -0.0804(2) 0.0318(8) Uani 1 1 d . . .
H2O H 0.4130 0.3458 -0.0754 0.048 Uiso 1 1 calc R . .
O3 O 0.5747(4) 0.1629(3) 0.0832(2) 0.0296(7) Uani 1 1 d . . .
H3O H 0.5302 0.0947 0.0902 0.044 Uiso 1 1 calc R . .
O4A O 0.9337(4) 0.3019(4) -0.0603(3) 0.0430(10) Uani 1 1 d . . .
O4B O 0.7607(5) 0.3527(4) 0.0562(3) 0.0443(9) Uani 1 1 d . . .
C21 C 0.4760(10) 0.1776(6) 0.4220(4) 0.070(2) Uani 1 1 d . . .
H21A H 0.3549 0.1897 0.4328 0.105 Uiso 1 1 calc R . .
H21B H 0.5147 0.1582 0.4801 0.105 Uiso 1 1 calc R . .
H21C H 0.5128 0.1052 0.3959 0.105 Uiso 1 1 calc R . .
C22 C 0.5470(8) 0.3022(5) 0.3554(4) 0.0473(14) Uani 1 1 d . . .
C23 C 0.5198(6) 0.3280(5) 0.2569(3) 0.0356(12) Uani 1 1 d . . .
H23A H 0.5898 0.2596 0.2335 0.043 Uiso 1 1 calc R . .
H23B H 0.5674 0.4114 0.2208 0.043 Uiso 1 1 calc R . .
C24 C 0.3487(6) 0.3353(5) 0.2307(4) 0.0412(13) Uani 1 1 d . . .
C26 C 0.7353(8) 0.2868(7) 0.3486(4) 0.0601(17) Uani 1 1 d . . .
H26A H 0.7815 0.2123 0.3261 0.090 Uiso 1 1 calc R . .
H26B H 0.7620 0.2723 0.4092 0.090 Uiso 1 1 calc R . .
H26C H 0.7828 0.3661 0.3063 0.090 Uiso 1 1 calc R . .
C27 C 0.4794(9) 0.4167(6) 0.3943(4) 0.0662(19) Uani 1 1 d . . .
H27A H 0.5176 0.4979 0.3499 0.099 Uiso 1 1 calc R . .
H27B H 0.5192 0.4030 0.4514 0.099 Uiso 1 1 calc R . .
H27C H 0.3582 0.4221 0.4064 0.099 Uiso 1 1 calc R . .
C28 C 0.2209(7) 0.4363(6) 0.2600(5) 0.0597(18) Uani 1 1 d . . .
H28A H 0.1259 0.4477 0.2296 0.090 Uiso 1 1 calc R . .
H28B H 0.2703 0.5194 0.2428 0.090 Uiso 1 1 calc R . .
H28C H 0.1841 0.4067 0.3264 0.090 Uiso 1 1 calc R . .
C29 C 0.2768(7) 0.2034(6) 0.2575(5) 0.0565(17) Uani 1 1 d . . .
H29A H 0.2424 0.1726 0.3240 0.085 Uiso 1 1 calc R . .
H29B H 0.3610 0.1404 0.2374 0.085 Uiso 1 1 calc R . .
H29C H 0.1809 0.2127 0.2282 0.085 Uiso 1 1 calc R . .
N25 N 0.3865(5) 0.3811(4) 0.1278(3) 0.0354(10) Uani 1 1 d . . .
H25A H 0.4637 0.3238 0.1070 0.053 Uiso 1 1 calc R . .
H25B H 0.4261 0.4611 0.1087 0.053 Uiso 1 1 calc R . .
H25C H 0.2924 0.3859 0.1055 0.053 Uiso 1 1 calc R . .
C31 C 1.2634(6) -0.2139(6) 0.3630(4) 0.0452(14) Uani 1 1 d . . .
H31A H 1.3065 -0.1338 0.3195 0.068 Uiso 1 1 calc R . .
H31B H 1.3093 -0.2880 0.3398 0.068 Uiso 1 1 calc R . .
H31C H 1.2953 -0.2273 0.4221 0.068 Uiso 1 1 calc R . .
C32 C 1.0735(6) -0.2026(5) 0.3748(3) 0.0298(10) Uani 1 1 d . . .
C33 C 1.0392(5) -0.1780(4) 0.2771(3) 0.0265(10) Uani 1 1 d . . .
H33A H 1.0874 -0.0954 0.2396 0.032 Uiso 1 1 calc R . .
H33B H 1.1060 -0.2475 0.2537 0.032 Uiso 1 1 calc R . .
C34 C 0.8668(5) -0.1693(4) 0.2536(3) 0.0280(10) Uani 1 1 d . . .
C36 C 1.0093(7) -0.3282(5) 0.4417(4) 0.0445(13) Uani 1 1 d . . .
H36A H 1.0537 -0.3478 0.4980 0.067 Uiso 1 1 calc R . .
H36B H 1.0447 -0.3995 0.4143 0.067 Uiso 1 1 calc R . .
H36C H 0.8883 -0.3182 0.4557 0.067 Uiso 1 1 calc R . .
C37 C 1.0072(7) -0.0888(5) 0.4135(4) 0.0446(14) Uani 1 1 d . . .
H37A H 0.8863 -0.0860 0.4289 0.067 Uiso 1 1 calc R . .
H37B H 1.0405 -0.0071 0.3678 0.067 Uiso 1 1 calc R . .
H37C H 1.0524 -0.1003 0.4687 0.067 Uiso 1 1 calc R . .
C38 C 0.7908(7) -0.2991(5) 0.2840(4) 0.0464(14) Uani 1 1 d . . .
H38A H 0.6909 -0.2887 0.2577 0.070 Uiso 1 1 calc R . .
H38B H 0.7618 -0.3284 0.3508 0.070 Uiso 1 1 calc R . .
H38C H 0.8706 -0.3637 0.2629 0.070 Uiso 1 1 calc R . .
C39 C 0.7427(6) -0.0646(6) 0.2813(4) 0.0470(14) Uani 1 1 d . . .
H39A H 0.6449 -0.0548 0.2534 0.070 Uiso 1 1 calc R . .
H39B H 0.7937 0.0183 0.2604 0.070 Uiso 1 1 calc R . .
H39C H 0.7097 -0.0900 0.3481 0.070 Uiso 1 1 calc R . .
N35 N 0.8984(4) -0.1271(4) 0.1498(3) 0.0280(9) Uani 1 1 d . . .
H35A H 0.9695 -0.1877 0.1291 0.042 Uiso 1 1 calc R . .
H35B H 0.9436 -0.0491 0.1282 0.042 Uiso 1 1 calc R . .
H35C H 0.8013 -0.1192 0.1299 0.042 Uiso 1 1 calc R . .
O1WA O 0.8217(6) 0.6014(5) 0.0047(4) 0.059(2) Uani 0.799(9) 1 d P A 1
O1WB O 0.7991(18) 0.5472(14) 0.1211(12) 0.030(5) Uani 0.201(9) 1 d P A 2
O2W O 0.0955(4) 0.0857(3) 0.0874(3) 0.0379(9) Uani 1 1 d D . .
H21W H 0.099(6) 0.153(4) 0.042(3) 0.057 Uiso 1 1 d D . .
H22W H 0.189(4) 0.046(5) 0.084(4) 0.057 Uiso 1 1 d D . .
 
 
_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
C1 O1A 1.253(5) . ?
C1 O1B 1.259(5) . ?
C1 C2 1.527(6) . ?
C2 O2 1.413(5) . ?
C2 C3 1.530(6) . ?
C2 H2 1.0000 . ?
C3 O3 1.412(5) . ?
C3 C4 1.525(6) . ?
C3 H3 1.0000 . ?
C4 O4B 1.239(6) . ?
C4 O4A 1.267(6) . ?
O2 H2O 0.8400 . ?
O3 H3O 0.8400 . ?
C21 C22 1.530(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C26 1.533(9) . ?
C22 C27 1.537(8) . ?
C22 C23 1.540(8) . ?
C23 C24 1.547(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N25 1.505(7) . ?
C24 C28 1.521(7) . ?
C24 C29 1.531(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N25 H25A 0.9100 . ?
N25 H25B 0.9100 . ?
N25 H25C 0.9100 . ?
C31 C32 1.540(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C36 1.519(7) . ?
C32 C37 1.527(7) . ?
C32 C33 1.550(6) . ?
C33 C34 1.537(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N35 1.517(6) . ?
C34 C38 1.520(7) . ?
C34 C39 1.527(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N35 H35A 0.9100 . ?
N35 H35B 0.9100 . ?
N35 H35C 0.9100 . ?
O2W H21W 0.839(19) . ?
O2W H22W 0.833(19) . ?
 
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
O1A C1 O1B 125.7(4) . . ?
O1A C1 C2 117.0(4) . . ?
O1B C1 C2 117.3(4) . . ?
O2 C2 C1 112.1(3) . . ?
O2 C2 C3 109.8(3) . . ?
C1 C2 C3 111.8(4) . . ?
O2 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
O3 C3 C4 109.5(4) . . ?
O3 C3 C2 112.2(3) . . ?
C4 C3 C2 108.4(4) . . ?
O3 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
C2 C3 H3 108.9 . . ?
O4B C4 O4A 125.9(4) . . ?
O4B C4 C3 118.8(4) . . ?
O4A C4 C3 115.2(4) . . ?
C2 O2 H2O 109.5 . . ?
C3 O3 H3O 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C26 108.4(5) . . ?
C21 C22 C27 108.9(5) . . ?
C26 C22 C27 107.7(5) . . ?
C21 C22 C23 113.5(5) . . ?
C26 C22 C23 105.0(4) . . ?
C27 C22 C23 113.0(5) . . ?
C22 C23 C24 124.0(4) . . ?
C22 C23 H23A 106.3 . . ?
C24 C23 H23A 106.3 . . ?
C22 C23 H23B 106.3 . . ?
C24 C23 H23B 106.3 . . ?
H23A C23 H23B 106.4 . . ?
N25 C24 C28 106.3(5) . . ?
N25 C24 C29 106.5(5) . . ?
C28 C24 C29 111.0(4) . . ?
N25 C24 C23 102.9(4) . . ?
C28 C24 C23 115.1(5) . . ?
C29 C24 C23 114.1(5) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 N25 H25A 109.5 . . ?
C24 N25 H25B 109.5 . . ?
H25A N25 H25B 109.5 . . ?
C24 N25 H25C 109.5 . . ?
H25A N25 H25C 109.5 . . ?
H25B N25 H25C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C32 C37 109.8(4) . . ?
C36 C32 C31 108.7(4) . . ?
C37 C32 C31 107.7(4) . . ?
C36 C32 C33 113.1(4) . . ?
C37 C32 C33 112.7(4) . . ?
C31 C32 C33 104.5(4) . . ?
C34 C33 C32 124.7(4) . . ?
C34 C33 H33A 106.1 . . ?
C32 C33 H33A 106.1 . . ?
C34 C33 H33B 106.1 . . ?
C32 C33 H33B 106.1 . . ?
H33A C33 H33B 106.3 . . ?
N35 C34 C38 106.2(4) . . ?
N35 C34 C39 105.5(4) . . ?
C38 C34 C39 110.8(4) . . ?
N35 C34 C33 103.7(3) . . ?
C38 C34 C33 114.2(4) . . ?
C39 C34 C33 115.3(4) . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 N35 H35A 109.5 . . ?
C34 N35 H35B 109.5 . . ?
H35A N35 H35B 109.5 . . ?
C34 N35 H35C 109.5 . . ?
H35A N35 H35C 109.5 . . ?
H35B N35 H35C 109.5 . . ?
H21W O2W H22W 108(3) . . ?
 
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
O2 H2O O1A  0.84 2.15 2.642(4) 117.1 .
N25 H25A O3  0.91 1.96 2.839(5) 161.7 .
N25 H25A O4B  0.91 2.46 3.076(5) 125.5 .
O2W H21W O1A  0.839(19) 2.62(5) 3.087(5) 116(4) .
O2 H2O O1WB  0.84 2.10 2.777(16) 137.7 2_665
O2 H2O O1WA  0.84 2.12 2.809(6) 138.5 2_665
N25 H25B O2  0.91 1.99 2.894(5) 171.9 2_665
N25 H25C O1WA  0.91 2.10 2.920(7) 149.3 2_665
O3 H3O O1B  0.84 1.82 2.657(4) 171.5 2_655
N35 H35C O1A  0.91 1.81 2.680(5) 158.3 2_655
O2W H22W O1B  0.833(19) 1.96(2) 2.766(4) 164(6) 2_655
N35 H35A O4A  0.91 1.88 2.757(5) 161.1 2_755
N35 H35B O2W  0.91 1.93 2.818(5) 164.0 1_655
O2W H21W O4A  0.839(19) 2.40(3) 3.112(5) 143(5) 1_455
 
_diffrn_measured_fraction_theta_max    0.986
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.986
_refine_diff_density_max    1.759
_refine_diff_density_min   -0.311
_refine_diff_density_rms    0.081
