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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/99/1519957.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_1519957
loop_
_publ_author_name
'Callear, Samantha K.'
'Hursthouse, Michael B.'
'Threlfall, Terence L.'
_publ_section_title
;
 1,3-Diammoniumpropane L-tartrate
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              584
_journal_year                    2008
_chemical_formula_sum            'C7 H16 N2 O6'
_chemical_formula_weight         224.22
_chemical_name_systematic
;
1,3-Diammoniumpropane L-tartrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.099(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4109(12)
_cell_length_b                   8.7365(11)
_cell_length_c                   12.4478(14)
_cell_measurement_reflns_used    2259
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1000.7(2)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8242
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_correction_T_min  0.9871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0575
_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)+(0.0443P)²+0.1106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                1591
_reflns_number_total             2437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-584.cif
_cod_data_source_block           04skc0009p21
_cod_depositor_comments
;
Citation :
Callear, Samantha K. and Hursthouse, Michael B. and 
Threlfall, Terence L. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/584)

More at:
http://ecrystals.chem.soton.ac.uk/584/
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1519957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C22 C 0.5665(5) 0.0964(5) 0.1780(4) 0.0259(11) Uani 1 1 d . . .
H22B H 0.5281 0.0581 0.1026 0.031 Uiso 1 1 calc R . .
H22A H 0.6503 0.1639 0.1755 0.031 Uiso 1 1 calc R . .
C23 C 0.4497(4) 0.1884(5) 0.2157(4) 0.0243(10) Uani 1 1 d . . .
H23A H 0.3816 0.1172 0.2410 0.029 Uiso 1 1 calc R . .
H23B H 0.4954 0.2526 0.2791 0.029 Uiso 1 1 calc R . .
C24 C 0.3650(5) 0.2901(5) 0.1270(4) 0.0262(11) Uani 1 1 d . . .
H24A H 0.3356 0.2292 0.0589 0.031 Uiso 1 1 calc R . .
H24B H 0.2752 0.3242 0.1495 0.031 Uiso 1 1 calc R . .
N21 N 0.6173(4) -0.0365(4) 0.2521(3) 0.0230(9) Uani 1 1 d . . .
H21A H 0.6899 -0.0862 0.2283 0.034 Uiso 1 1 calc R . .
H21C H 0.5419 -0.1020 0.2513 0.034 Uiso 1 1 calc R . .
H21B H 0.6509 -0.0021 0.3218 0.034 Uiso 1 1 calc R . .
N25 N 0.4460(4) 0.4275(4) 0.1024(3) 0.0236(9) Uani 1 1 d . . .
H25A H 0.5163 0.3984 0.0663 0.035 Uiso 1 1 calc R . .
H25B H 0.4878 0.4749 0.1663 0.035 Uiso 1 1 calc R . .
H25C H 0.3836 0.4932 0.0595 0.035 Uiso 1 1 calc R . .
C34 C 0.8818(4) -0.0907(5) 0.0868(4) 0.0188(10) Uani 1 1 d . . .
C33 C 1.0156(4) -0.1614(5) 0.0528(4) 0.0179(9) Uani 1 1 d . . .
H33 H 1.0013 -0.1608 -0.0291 0.021 Uiso 1 1 calc R . .
C32 C 1.1511(4) -0.0668(5) 0.1031(4) 0.0195(10) Uani 1 1 d . . .
H32 H 1.1364 0.0390 0.0720 0.023 Uiso 1 1 calc R . .
C31 C 1.2843(4) -0.1351(5) 0.0678(4) 0.0197(10) Uani 1 1 d . . .
O34B O 0.8325(3) -0.1548(3) 0.1612(3) 0.0284(8) Uani 1 1 d . . .
O34A O 0.8292(3) 0.0285(3) 0.0366(2) 0.0216(7) Uani 1 1 d . . .
O33 O 1.0308(3) -0.3141(3) 0.0915(3) 0.0226(7) Uani 1 1 d . . .
H33O H 1.0769 -0.3651 0.0528 0.034 Uiso 1 1 calc R . .
O32 O 1.1678(3) -0.0551(3) 0.2185(2) 0.0235(7) Uani 1 1 d . . .
H32O H 1.2145 -0.1311 0.2487 0.035 Uiso 1 1 calc R . .
O31A O 1.3004(3) -0.1052(4) -0.0269(3) 0.0249(8) Uani 1 1 d . . .
O31B O 1.3693(3) -0.2148(3) 0.1381(3) 0.0240(8) Uani 1 1 d . . .
C4 C 0.7661(4) 0.1721(5) 0.5178(3) 0.0174(9) Uani 1 1 d . . .
C3 C 0.6160(4) 0.1919(5) 0.5432(3) 0.0180(9) Uani 1 1 d . . .
H3 H 0.5427 0.1971 0.4724 0.022 Uiso 1 1 calc R . .
C2 C 0.5801(4) 0.0562(5) 0.6090(3) 0.0179(9) Uani 1 1 d . . .
H2 H 0.5970 -0.0388 0.5687 0.021 Uiso 1 1 calc R . .
C1 C 0.4191(4) 0.0587(5) 0.6154(4) 0.0212(10) Uani 1 1 d . . .
O4A O 0.7759(3) 0.0638(4) 0.4508(2) 0.0217(7) Uani 1 1 d . . .
O4B O 0.8683(3) 0.2541(3) 0.5632(3) 0.0252(8) Uani 1 1 d . . .
O3 O 0.6026(3) 0.3260(3) 0.6060(2) 0.0226(7) Uani 1 1 d . . .
H3O H 0.6185 0.4040 0.5708 0.034 Uiso 1 1 calc R . .
O2 O 0.6738(3) 0.0503(3) 0.7144(2) 0.0200(7) Uani 1 1 d . . .
H2O H 0.6666 0.1321 0.7483 0.030 Uiso 1 1 calc R . .
O1B O 0.3290(3) 0.0491(4) 0.5267(3) 0.0294(8) Uani 1 1 d . . .
O1A O 0.3888(3) 0.0651(4) 0.7087(3) 0.0285(8) Uani 1 1 d . . .
N41A N 0.8594(5) 0.5399(7) 0.2164(5) 0.0211(14) Uani 0.686(7) 1 d PDU A 1
H41A H 0.8285 0.4896 0.1518 0.032 Uiso 0.686(7) 1 calc PR A 1
H41B H 0.8855 0.6371 0.2027 0.032 Uiso 0.686(7) 1 calc PR A 1
H41C H 0.7864 0.5428 0.2541 0.032 Uiso 0.686(7) 1 calc PR A 1
C42A C 0.9862(11) 0.4588(8) 0.2828(7) 0.0190(19) Uani 0.686(7) 1 d PDU A 1
H42A H 1.0144 0.5088 0.3556 0.023 Uiso 0.686(7) 1 calc PR A 1
H42B H 1.0694 0.4669 0.2459 0.023 Uiso 0.686(7) 1 calc PR A 1
C43A C 0.9542(7) 0.2926(7) 0.2986(6) 0.0199(15) Uani 0.686(7) 1 d PDU A 1
H43A H 0.9387 0.2385 0.2272 0.024 Uiso 0.686(7) 1 calc PR A 1
H43B H 0.8646 0.2830 0.3279 0.024 Uiso 0.686(7) 1 calc PR A 1
C44A C 1.0806(6) 0.2225(7) 0.3778(6) 0.0222(15) Uani 0.686(7) 1 d PDU A 1
H44A H 1.1693 0.2308 0.3472 0.027 Uiso 0.686(7) 1 calc PR A 1
H44B H 1.0976 0.2797 0.4480 0.027 Uiso 0.686(7) 1 calc PR A 1
N45A N 1.053(3) 0.0582(16) 0.3989(19) 0.019(3) Uani 0.686(7) 1 d PDU A 1
H45A H 0.9701 0.0502 0.4258 0.029 Uiso 0.686(7) 1 calc PR A 1
H45B H 1.1289 0.0195 0.4488 0.029 Uiso 0.686(7) 1 calc PR A 1
H45C H 1.0417 0.0045 0.3350 0.029 Uiso 0.686(7) 1 calc PR A 1
N41B N 0.9140(12) 0.5971(12) 0.2823(12) 0.019(3) Uani 0.314(7) 1 d PDU A 2
H41D H 0.8269 0.5829 0.3016 0.028 Uiso 0.314(7) 1 calc PR A 2
H41E H 0.9026 0.6621 0.2240 0.028 Uiso 0.314(7) 1 calc PR A 2
H41F H 0.9785 0.6378 0.3400 0.028 Uiso 0.314(7) 1 calc PR A 2
C42B C 0.970(3) 0.4475(18) 0.2517(15) 0.019(3) Uani 0.314(7) 1 d PDU A 2
H42C H 1.0663 0.4622 0.2336 0.023 Uiso 0.314(7) 1 calc PR A 2
H42D H 0.9030 0.4066 0.1857 0.023 Uiso 0.314(7) 1 calc PR A 2
C43B C 0.9819(18) 0.3350(14) 0.3442(13) 0.020(2) Uani 0.314(7) 1 d PDU A 2
H43C H 1.0506 0.3742 0.4098 0.024 Uiso 0.314(7) 1 calc PR A 2
H43D H 0.8859 0.3214 0.3636 0.024 Uiso 0.314(7) 1 calc PR A 2
C44B C 1.0344(16) 0.1862(14) 0.3105(13) 0.020(2) Uani 0.314(7) 1 d PDU A 2
H44C H 1.1328 0.1996 0.2954 0.024 Uiso 0.314(7) 1 calc PR A 2
H44D H 0.9691 0.1514 0.2419 0.024 Uiso 0.314(7) 1 calc PR A 2
N45B N 1.039(7) 0.067(4) 0.398(4) 0.020(5) Uani 0.314(7) 1 d PDU A 2
H45D H 1.1122 0.0895 0.4560 0.029 Uiso 0.314(7) 1 calc PR A 2
H45E H 1.0563 -0.0263 0.3701 0.029 Uiso 0.314(7) 1 calc PR A 2
H45F H 0.9531 0.0651 0.4194 0.029 Uiso 0.314(7) 1 calc PR A 2
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
N21 C22 C23 112.2(4) . .
N21 C22 H22B 109.2 . .
C23 C22 H22B 109.2 . .
N21 C22 H22A 109.2 . .
C23 C22 H22A 109.2 . .
H22B C22 H22A 107.9 . .
C24 C23 C22 113.0(4) . .
C24 C23 H23A 109.0 . .
C22 C23 H23A 109.0 . .
C24 C23 H23B 109.0 . .
C22 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
N25 C24 C23 114.3(4) . .
N25 C24 H24A 108.7 . .
C23 C24 H24A 108.7 . .
N25 C24 H24B 108.7 . .
C23 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C22 N21 H21A 109.5 . .
C22 N21 H21C 109.5 . .
H21A N21 H21C 109.5 . .
C22 N21 H21B 109.5 . .
H21A N21 H21B 109.5 . .
H21C N21 H21B 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 . .
O34B C34 O34A 124.6(4) . .
O34B C34 C33 118.4(4) . .
O34A C34 C33 117.0(4) . .
O33 C33 C32 110.6(3) . .
O33 C33 C34 108.4(3) . .
C32 C33 C34 109.1(3) . .
O33 C33 H33 109.6 . .
C32 C33 H33 109.6 . .
C34 C33 H33 109.6 . .
O32 C32 C31 113.3(3) . .
O32 C32 C33 111.0(3) . .
C31 C32 C33 109.4(3) . .
O32 C32 H32 107.7 . .
C31 C32 H32 107.7 . .
C33 C32 H32 107.7 . .
O31A C31 O31B 125.8(4) . .
O31A C31 C32 117.3(4) . .
O31B C31 C32 117.0(4) . .
C33 O33 H33O 109.5 . .
C32 O32 H32O 109.5 . .
O4B C4 O4A 124.9(4) . .
O4B C4 C3 120.4(4) . .
O4A C4 C3 114.6(4) . .
O3 C3 C2 106.9(3) . .
O3 C3 C4 113.5(3) . .
C2 C3 C4 110.2(3) . .
O3 C3 H3 108.7 . .
C2 C3 H3 108.7 . .
C4 C3 H3 108.7 . .
O2 C2 C3 111.2(3) . .
O2 C2 C1 112.4(3) . .
C3 C2 C1 110.5(3) . .
O2 C2 H2 107.5 . .
C3 C2 H2 107.5 . .
C1 C2 H2 107.5 . .
O1B C1 O1A 125.4(4) . .
O1B C1 C2 116.7(4) . .
O1A C1 C2 117.9(4) . .
C3 O3 H3O 109.5 . .
C2 O2 H2O 109.5 . .
N41A C42A C43A 112.0(7) . .
N41A C42A H42A 109.2 . .
C43A C42A H42A 109.2 . .
N41A C42A H42B 109.2 . .
C43A C42A H42B 109.2 . .
H42A C42A H42B 107.9 . .
C42A C43A C44A 109.0(6) . .
C42A C43A H43A 109.9 . .
C44A C43A H43A 109.9 . .
C42A C43A H43B 109.9 . .
C44A C43A H43B 109.9 . .
H43A C43A H43B 108.3 . .
N45A C44A C43A 111.2(11) . .
N45A C44A H44A 109.4 . .
C43A C44A H44A 109.4 . .
N45A C44A H44B 109.4 . .
C43A C44A H44B 109.4 . .
H44A C44A H44B 108.0 . .
C42B N41B H41D 109.5 . .
C42B N41B H41E 109.5 . .
H41D N41B H41E 109.5 . .
C42B N41B H41F 109.5 . .
H41D N41B H41F 109.5 . .
H41E N41B H41F 109.5 . .
N41B C42B C43B 110.7(13) . .
N41B C42B H42C 109.5 . .
C43B C42B H42C 109.5 . .
N41B C42B H42D 109.5 . .
C43B C42B H42D 109.5 . .
H42C C42B H42D 108.1 . .
C44B C43B C42B 109.5(12) . .
C44B C43B H43C 109.8 . .
C42B C43B H43C 109.8 . .
C44B C43B H43D 109.8 . .
C42B C43B H43D 109.8 . .
H43C C43B H43D 108.2 . .
C43B C44B N45B 112(2) . .
C43B C44B H44C 109.3 . .
N45B C44B H44C 109.3 . .
C43B C44B H44D 109.3 . .
N45B C44B H44D 109.3 . .
H44C C44B H44D 108.0 . .
C44B N45B H45D 109.5 . .
C44B N45B H45E 109.5 . .
H45D N45B H45E 109.5 . .
C44B N45B H45F 109.5 . .
H45D N45B H45F 109.5 . .
H45E N45B H45F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C22 N21 1.498(6) .
C22 C23 1.515(6) .
C22 H22B 0.9900 .
C22 H22A 0.9900 .
C23 C24 1.509(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N25 1.488(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
N21 H21A 0.9100 .
N21 H21C 0.9100 .
N21 H21B 0.9100 .
N25 H25A 0.9100 .
N25 H25B 0.9100 .
N25 H25C 0.9100 .
C34 O34B 1.251(5) .
C34 O34A 1.262(5) .
C34 C33 1.540(6) .
C33 O33 1.415(5) .
C33 C32 1.538(6) .
C33 H33 1.0000 .
C32 O32 1.415(5) .
C32 C31 1.534(6) .
C32 H32 1.0000 .
C31 O31A 1.248(5) .
C31 O31B 1.263(5) .
O33 H33O 0.8400 .
O32 H32O 0.8400 .
C4 O4B 1.236(5) .
C4 O4A 1.277(5) .
C4 C3 1.521(6) .
C3 O3 1.429(5) .
C3 C2 1.518(6) .
C3 H3 1.0000 .
C2 O2 1.420(5) .
C2 C1 1.534(5) .
C2 H2 1.0000 .
C1 O1B 1.246(5) .
C1 O1A 1.254(5) .
O3 H3O 0.8400 .
O2 H2O 0.8400 .
N41A C42A 1.482(9) .
N41A H41A 0.9100 .
N41A H41B 0.9100 .
N41A H41C 0.9100 .
C42A C43A 1.504(9) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A C44A 1.507(8) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A N45A 1.493(13) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
N45A H45A 0.9100 .
N45A H45B 0.9100 .
N45A H45C 0.9100 .
N41B C42B 1.487(15) .
N41B H41D 0.9100 .
N41B H41E 0.9100 .
N41B H41F 0.9100 .
C42B C43B 1.500(14) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B C44B 1.483(13) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B N45B 1.496(17) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
N45B H45D 0.9100 .
N45B H45E 0.9100 .
N45B H45F 0.9100 .
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
N21 H21B O4A 0.91 1.87 2.751(5) 161.9 .
N21 H21A O34B 0.91 1.82 2.722(5) 168.7 .
N45A H45A O4A 0.91 1.92 2.81(3) 165.6 .
N45A H45C O32 0.91 2.12 2.87(2) 138.3 .
N45A H45C O32 0.91 2.12 2.87(2) 138.3 .
N45B H45F O4A 0.91 1.79 2.70(6) 175.3 .
N45B H45E O32 0.91 2.36 2.95(5) 122.5 .
N25 H25A O31A 0.91 1.89 2.757(5) 158.4 2_755
N41A H41A O31A 0.91 1.94 2.819(7) 160.6 2_755
N25 H25B O1A 0.91 1.91 2.803(5) 168.4 2_656
N25 H25B O2 0.91 2.43 2.950(5) 116.6 2_656
O3 H3O O1B 0.84 1.89 2.718(5) 167.8 2_656
N41A H41C O1A 0.91 1.81 2.699(6) 163.7 2_656
N41B H41D O1A 0.91 2.01 2.889(11) 161.1 2_656
N21 H21C O31B 0.91 2.15 2.915(4) 140.8 1_455
N21 H21C O3 0.91 2.53 3.221(5) 132.9 2_646
N25 H25C O34A 0.91 2.13 2.933(4) 146.8 2_655
O33 H33O O34A 0.84 1.82 2.655(4) 177.2 2_745
O32 H32O O3 0.84 2.25 2.922(4) 137.0 2_746
N45A H45B O4B 0.91 2.32 2.773(13) 110.1 2_746
N45B H45E O4B 0.91 2.15 2.88(3) 136.3 2_746
O2 H2O O31B 0.84 2.03 2.839(4) 162.8 2_756
N41B H41F O4B 0.91 1.96 2.850(14) 166.3 2_756
N41A H41B O34B 0.91 1.93 2.753(6) 150.0 1_565
N41A H41B O33 0.91 2.18 2.775(6) 122.1 1_565
N41B H41E O34B 0.91 1.84 2.660(11) 148.5 1_565
N41B H41E O33 0.91 2.25 2.923(12) 130.6 1_565
N45A H45B O1B 0.91 1.95 2.75(3) 146.5 1_655
N45B H45D O1B 0.91 2.08 2.86(6) 144.1 1_655
