 
data_04skc0008p-1
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
Tetraethylammonium hemitetramethylethylendiammonium
ditartrate bromide hydrate
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C19 H42 Br N2 O13'
_chemical_formula_weight          586.46
 
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'
 'Br'  'Br'  -0.2901   2.4595
 '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                    7.8263(15)
_cell_length_b                    9.6552(19)
_cell_length_c                    17.8962(16)
_cell_angle_alpha                 101.635(10)
_cell_angle_beta                  94.082(11)
_cell_angle_gamma                 92.688(11)
_cell_volume                      1318.6(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5939
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.477
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              618
_exptl_absorpt_coefficient_mu     1.624
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8545
_exptl_absorpt_correction_T_max   0.8811
_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    'graphite'
_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             28236
_diffrn_reflns_av_R_equivalents   0.0616
_diffrn_reflns_av_sigmaI/netI     0.0573
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.28
_diffrn_reflns_theta_max          27.48
_reflns_number_total              6035
_reflns_number_gt                 4755
_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)+(0.0498P)²+1.2589P] 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          6035
_refine_ls_number_parameters      337
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0672
_refine_ls_R_factor_gt            0.0456
_refine_ls_wR_factor_ref          0.1123
_refine_ls_wR_factor_gt           0.1026
_refine_ls_goodness_of_fit_ref    1.038
_refine_ls_restrained_S_all       1.038
_refine_ls_shift/su_max           0.001
_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 0.3406(3) 1.1224(3) 0.72522(15) 0.0178(5) Uani 1 1 d . . .
C2 C 0.1557(3) 1.1141(3) 0.69128(14) 0.0158(5) Uani 1 1 d . . .
H2 H 0.1033 1.2056 0.7108 0.019 Uiso 1 1 calc R . .
C3 C 0.0559(3) 0.9940(3) 0.71647(15) 0.0171(5) Uani 1 1 d . . .
H3 H 0.0693 1.0114 0.7736 0.021 Uiso 1 1 calc R . .
C4 C -0.1337(3) 0.9895(3) 0.69168(14) 0.0171(5) Uani 1 1 d . . .
O1A O 0.3549(2) 1.1697(2) 0.79747(10) 0.0251(4) Uani 1 1 d . . .
H1 H 0.4549 1.1597 0.8151 0.038 Uiso 1 1 calc R . .
O1B O 0.4578(2) 1.0851(2) 0.68429(10) 0.0210(4) Uani 1 1 d . . .
O2 O 0.1420(2) 1.08592(19) 0.61055(10) 0.0186(4) Uani 1 1 d . . .
H2O H 0.1643 1.1611 0.5954 0.028 Uiso 1 1 calc R . .
O3 O 0.1282(2) 0.86560(19) 0.68785(11) 0.0228(4) Uani 1 1 d . . .
H3O H 0.0500 0.8044 0.6674 0.034 Uiso 1 1 calc R . .
O4A O -0.2120(3) 0.8856(2) 0.65397(12) 0.0267(5) Uani 1 1 d . . .
O4B O -0.2019(2) 1.1101(2) 0.71758(11) 0.0229(4) Uani 1 1 d . . .
H4B H -0.3080 1.1018 0.7051 0.034 Uiso 1 1 calc R . .
C22A C 0.4002(4) 0.4049(3) 0.27841(16) 0.0277(7) Uani 1 1 d . . .
H22A H 0.3213 0.3351 0.2943 0.033 Uiso 1 1 calc R . .
H22B H 0.5062 0.4172 0.3134 0.033 Uiso 1 1 calc R . .
C22B C 0.2885(4) 0.3187(3) 0.14151(17) 0.0284(7) Uani 1 1 d . . .
H22C H 0.3247 0.2817 0.0897 0.034 Uiso 1 1 calc R . .
H22D H 0.2383 0.4107 0.1407 0.034 Uiso 1 1 calc R . .
C22C C 0.5295(4) 0.2074(3) 0.19978(17) 0.0262(6) Uani 1 1 d . . .
H22E H 0.4447 0.1400 0.2140 0.031 Uiso 1 1 calc R . .
H22F H 0.6256 0.2261 0.2403 0.031 Uiso 1 1 calc R . .
C22D C 0.5666(4) 0.4481(3) 0.17044(16) 0.0266(6) Uani 1 1 d . . .
H22G H 0.5861 0.4093 0.1164 0.032 Uiso 1 1 calc R . .
H22H H 0.5098 0.5380 0.1721 0.032 Uiso 1 1 calc R . .
C23A C 0.3172(5) 0.5446(4) 0.2881(2) 0.0412(9) Uani 1 1 d . . .
H23A H 0.4009 0.6186 0.2809 0.062 Uiso 1 1 calc R . .
H23B H 0.2779 0.5692 0.3396 0.062 Uiso 1 1 calc R . .
H23C H 0.2190 0.5369 0.2500 0.062 Uiso 1 1 calc R . .
C23B C 0.1499(4) 0.2165(4) 0.1581(2) 0.0427(9) Uani 1 1 d . . .
H23D H 0.1964 0.1237 0.1570 0.064 Uiso 1 1 calc R . .
H23E H 0.0530 0.2071 0.1193 0.064 Uiso 1 1 calc R . .
H23F H 0.1109 0.2528 0.2088 0.064 Uiso 1 1 calc R . .
C23C C 0.5977(5) 0.1383(3) 0.1250(2) 0.0373(8) Uani 1 1 d . . .
H23G H 0.5030 0.1162 0.0848 0.056 Uiso 1 1 calc R . .
H23H H 0.6505 0.0508 0.1311 0.056 Uiso 1 1 calc R . .
H23I H 0.6837 0.2033 0.1108 0.056 Uiso 1 1 calc R . .
C23D C 0.7389(4) 0.4801(4) 0.21640(18) 0.0371(8) Uani 1 1 d . . .
H23J H 0.7217 0.5221 0.2697 0.056 Uiso 1 1 calc R . .
H23K H 0.8089 0.5469 0.1949 0.056 Uiso 1 1 calc R . .
H23L H 0.7977 0.3922 0.2143 0.056 Uiso 1 1 calc R . .
N21 N 0.4459(3) 0.3444(2) 0.19773(12) 0.0196(5) Uani 1 1 d . . .
C31 C 1.1522(4) 0.2523(3) -0.06332(15) 0.0243(6) Uani 1 1 d . . .
C32 C 0.9686(4) 0.2654(3) -0.09411(16) 0.0252(6) Uani 1 1 d . . .
H32 H 0.9406 0.1857 -0.1392 0.030 Uiso 1 1 calc R . .
C33 C 0.8477(4) 0.2460(3) -0.03421(16) 0.0238(6) Uani 1 1 d . . .
H33 H 0.8639 0.1523 -0.0200 0.029 Uiso 1 1 calc R . .
C34 C 0.6649(4) 0.2483(3) -0.06808(15) 0.0233(6) Uani 1 1 d . . .
O31A O 1.2518(2) 0.3665(2) -0.05964(11) 0.0254(4) Uani 1 1 d . . .
H31A H 1.3546 0.3481 -0.0520 0.038 Uiso 1 1 calc R . .
O31B O 1.1964(3) 0.1460(2) -0.04379(12) 0.0311(5) Uani 1 1 d . . .
O32 O 0.9394(3) 0.3940(2) -0.11910(12) 0.0291(5) Uani 1 1 d . . .
H32O H 0.9807 0.4630 -0.0852 0.044 Uiso 1 1 calc R . .
O33 O 0.8829(2) 0.3548(2) 0.03175(10) 0.0201(4) Uani 1 1 d . . .
H33O H 0.8004 0.4076 0.0364 0.030 Uiso 1 1 calc R . .
O34A O 0.5734(2) 0.3361(2) -0.03515(11) 0.0263(5) Uani 1 1 d . . .
O34B O 0.6238(3) 0.1524(2) -0.12819(11) 0.0298(5) Uani 1 1 d . . .
N41 N 0.6459(3) 1.1294(2) 0.46302(12) 0.0171(5) Uani 1 1 d . . .
H41 H 0.6738 1.0616 0.4217 0.021 Uiso 1 1 calc R . .
C42 C 0.4889(4) 1.0737(3) 0.49290(16) 0.0225(6) Uani 1 1 d . . .
H42A H 0.3890 1.0715 0.4554 0.027 Uiso 1 1 calc R . .
H42B H 0.4658 1.1377 0.5413 0.027 Uiso 1 1 calc R . .
C43 C 0.7968(4) 1.1585(4) 0.51980(17) 0.0307(7) Uani 1 1 d . . .
H43A H 0.7690 1.2268 0.5650 0.046 Uiso 1 1 calc R . .
H43B H 0.8936 1.1979 0.4972 0.046 Uiso 1 1 calc R . .
H43C H 0.8279 1.0702 0.5348 0.046 Uiso 1 1 calc R . .
C44 C 0.6043(4) 1.2594(3) 0.43426(18) 0.0280(7) Uani 1 1 d . . .
H44A H 0.5681 1.3308 0.4763 0.042 Uiso 1 1 calc R . .
H44B H 0.5112 1.2358 0.3933 0.042 Uiso 1 1 calc R . .
H44C H 0.7061 1.2970 0.4143 0.042 Uiso 1 1 calc R . .
Br1 Br 0.76066(4) 0.62200(3) 0.437389(16) 0.02513(10) Uani 1 1 d . . .
O1W O 0.0453(3) 0.3821(2) 0.38635(13) 0.0315(5) Uani 1 1 d D . .
H1W H -0.022(4) 0.447(3) 0.396(2) 0.056(13) Uiso 1 1 d D . .
H2W H 0.100(5) 0.375(4) 0.4268(16) 0.061(14) 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 O1B 1.236(3) . ?
C1 O1A 1.276(3) . ?
C1 C2 1.522(4) . ?
C2 O2 1.410(3) . ?
C2 C3 1.528(4) . ?
C2 H2 1.0000 . ?
C3 O3 1.404(3) . ?
C3 C4 1.514(4) . ?
C3 H3 1.0000 . ?
C4 O4A 1.203(3) . ?
C4 O4B 1.316(3) . ?
O1A H1 0.8400 . ?
O2 H2O 0.8400 . ?
O3 H3O 0.8400 . ?
O4B H4B 0.8400 . ?
C22A C23A 1.509(4) . ?
C22A N21 1.519(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22B N21 1.512(4) . ?
C22B C23B 1.517(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22C N21 1.509(3) . ?
C22C C23C 1.515(4) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C22D C23D 1.514(5) . ?
C22D N21 1.519(4) . ?
C22D H22G 0.9900 . ?
C22D H22H 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C23D H23J 0.9800 . ?
C23D H23K 0.9800 . ?
C23D H23L 0.9800 . ?
C31 O31B 1.207(4) . ?
C31 O31A 1.308(4) . ?
C31 C32 1.522(4) . ?
C32 O32 1.425(4) . ?
C32 C33 1.513(4) . ?
C32 H32 1.0000 . ?
C33 O33 1.413(3) . ?
C33 C34 1.516(4) . ?
C33 H33 1.0000 . ?
C34 O34A 1.223(3) . ?
C34 O34B 1.280(3) . ?
O31A H31A 0.8400 . ?
O32 H32O 0.8400 . ?
O33 H33O 0.8400 . ?
N41 C43 1.479(4) . ?
N41 C44 1.490(3) . ?
N41 C42 1.495(3) . ?
N41 H41 0.9300 . ?
C42 C42 1.511(5) 2_676 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1W H1W 0.835(18) . ?
O1W H2W 0.831(18) . ?
 
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
O1B C1 O1A 126.8(2) . . ?
O1B C1 C2 120.9(2) . . ?
O1A C1 C2 112.3(2) . . ?
O2 C2 C1 112.6(2) . . ?
O2 C2 C3 107.8(2) . . ?
C1 C2 C3 108.7(2) . . ?
O2 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
O3 C3 C4 112.0(2) . . ?
O3 C3 C2 108.9(2) . . ?
C4 C3 C2 111.6(2) . . ?
O3 C3 H3 108.1 . . ?
C4 C3 H3 108.1 . . ?
C2 C3 H3 108.1 . . ?
O4A C4 O4B 124.6(2) . . ?
O4A C4 C3 123.1(2) . . ?
O4B C4 C3 112.3(2) . . ?
C1 O1A H1 109.5 . . ?
C2 O2 H2O 109.5 . . ?
C3 O3 H3O 109.5 . . ?
C4 O4B H4B 109.5 . . ?
C23A C22A N21 115.0(2) . . ?
C23A C22A H22A 108.5 . . ?
N21 C22A H22A 108.5 . . ?
C23A C22A H22B 108.5 . . ?
N21 C22A H22B 108.5 . . ?
H22A C22A H22B 107.5 . . ?
N21 C22B C23B 115.2(2) . . ?
N21 C22B H22C 108.5 . . ?
C23B C22B H22C 108.5 . . ?
N21 C22B H22D 108.5 . . ?
C23B C22B H22D 108.5 . . ?
H22C C22B H22D 107.5 . . ?
N21 C22C C23C 114.4(2) . . ?
N21 C22C H22E 108.7 . . ?
C23C C22C H22E 108.7 . . ?
N21 C22C H22F 108.7 . . ?
C23C C22C H22F 108.7 . . ?
H22E C22C H22F 107.6 . . ?
C23D C22D N21 114.7(2) . . ?
C23D C22D H22G 108.6 . . ?
N21 C22D H22G 108.6 . . ?
C23D C22D H22H 108.6 . . ?
N21 C22D H22H 108.6 . . ?
H22G C22D H22H 107.6 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22C C23C H23G 109.5 . . ?
C22C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C22C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C22D C23D H23J 109.5 . . ?
C22D C23D H23K 109.5 . . ?
H23J C23D H23K 109.5 . . ?
C22D C23D H23L 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C22C N21 C22B 110.5(2) . . ?
C22C N21 C22A 107.2(2) . . ?
C22B N21 C22A 111.3(2) . . ?
C22C N21 C22D 110.8(2) . . ?
C22B N21 C22D 106.4(2) . . ?
C22A N21 C22D 110.6(2) . . ?
O31B C31 O31A 125.0(3) . . ?
O31B C31 C32 121.7(3) . . ?
O31A C31 C32 113.4(3) . . ?
O32 C32 C33 110.1(2) . . ?
O32 C32 C31 114.8(2) . . ?
C33 C32 C31 109.4(2) . . ?
O32 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C31 C32 H32 107.4 . . ?
O33 C33 C32 110.1(2) . . ?
O33 C33 C34 110.8(2) . . ?
C32 C33 C34 108.5(2) . . ?
O33 C33 H33 109.1 . . ?
C32 C33 H33 109.1 . . ?
C34 C33 H33 109.1 . . ?
O34A C34 O34B 127.6(3) . . ?
O34A C34 C33 118.1(2) . . ?
O34B C34 C33 114.3(2) . . ?
C31 O31A H31A 109.5 . . ?
C32 O32 H32O 109.5 . . ?
C33 O33 H33O 109.5 . . ?
C43 N41 C44 110.8(2) . . ?
C43 N41 C42 113.7(2) . . ?
C44 N41 C42 108.6(2) . . ?
C43 N41 H41 107.9 . . ?
C44 N41 H41 107.9 . . ?
C42 N41 H41 107.9 . . ?
N41 C42 C42 110.9(3) . 2_676 ?
N41 C42 H42A 109.5 . . ?
C42 C42 H42A 109.5 2_676 . ?
N41 C42 H42B 109.5 . . ?
C42 C42 H42B 109.5 2_676 . ?
H42A C42 H42B 108.0 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H1W O1W H2W 109(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
O3 H3O O4A  0.84 2.24 2.713(3) 115.5 .
O33 H33O O34A  0.84 2.12 2.606(3) 116.9 .
O1A H1 O34B  0.84 1.62 2.440(3) 163.9 1_566
O2 H2O Br1  0.84 2.35 3.1839(19) 175.3 2_676
N41 H41 O2  0.93 2.10 2.888(3) 141.5 2_676
N41 H41 O1B  0.93 2.27 3.039(3) 139.3 2_676
O3 H3O O1W  0.84 1.95 2.736(3) 155.7 2_566
O4B H4B O1B  0.84 1.84 2.676(3) 176.4 1_455
O1W H1W Br1  0.835(18) 2.501(19) 3.330(2) 172(4) 1_455
O31A H31A O34A  0.84 1.73 2.565(3) 171.7 1_655
O32 H32O O33  0.84 2.04 2.847(3) 161.9 2_765
O33 H33O O31A  0.84 2.20 2.898(3) 140.7 2_765
O1W H2W Br1  0.831(18) 2.59(2) 3.410(2) 172(3) 2_666
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.343
_refine_diff_density_min   -0.518
_refine_diff_density_rms    0.088
