#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:29:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179143 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310473.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_4310473
loop_
_publ_author_name
'Kaian Yao'
'Xin Zhang'
'Huilan Chen'
'Yuhua Mei'
'Yizhi Li'
_publ_section_title
;
 Synthesis and Crystal Structures of A New Series of Intramolecular
 Bridged Alkylcobaloxime Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              577
_journal_page_last               583
_journal_paper_doi               10.1021/ic035147g
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C18 H26 Co N6 O4, Cl O4, H2 O'
_chemical_formula_sum            'C18 H28 Cl Co N6 O9'
_chemical_formula_weight         566.84
_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                91.77(1)
_cell_angle_beta                 101.75(1)
_cell_angle_gamma                96.39(1)
_cell_formula_units_Z            2
_cell_length_a                   7.663(1)
_cell_length_b                   12.679(1)
_cell_length_c                   13.353(1)
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.73
_cell_volume                     1260.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                3471
_reflns_number_total             4366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035147gsi20031003_094513_4.cif
_cod_data_source_block           for_compound5
_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_database_code               4310473
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
Co1 Co 0.26408(6) 0.83566(4) 0.24068(4) 0.04122(19) Uani 1 1 d . . .
C1 C 0.2045(9) 0.5710(5) 0.4139(5) 0.0942(19) Uani 1 1 d . . .
H1A H 0.0851 0.5772 0.4233 0.141 Uiso 1 1 calc R . .
H1B H 0.2860 0.5778 0.4793 0.141 Uiso 1 1 calc R . .
H1C H 0.2072 0.5029 0.3812 0.141 Uiso 1 1 calc R . .
C2 C 0.2595(6) 0.6571(3) 0.3483(3) 0.0533(10) Uani 1 1 d . . .
C3 C 0.4333(5) 0.6667(3) 0.3152(3) 0.0505(10) Uani 1 1 d . . .
C4 C 0.5679(7) 0.5923(4) 0.3357(4) 0.0768(15) Uani 1 1 d . . .
H4A H 0.5977 0.5700 0.2726 0.115 Uiso 1 1 calc R . .
H4B H 0.5203 0.5314 0.3669 0.115 Uiso 1 1 calc R . .
H4C H 0.6738 0.6266 0.3812 0.115 Uiso 1 1 calc R . .
C5 C 0.3567(8) 1.1106(4) 0.0847(4) 0.0801(15) Uani 1 1 d . . .
H5A H 0.4456 1.1568 0.1321 0.120 Uiso 1 1 calc R . .
H5B H 0.2600 1.1495 0.0551 0.120 Uiso 1 1 calc R . .
H5C H 0.4098 1.0837 0.0314 0.120 Uiso 1 1 calc R . .
C6 C 0.2867(6) 1.0210(3) 0.1390(3) 0.0517(10) Uani 1 1 d . . .
C7 C 0.1043(5) 1.0065(3) 0.1583(3) 0.0503(10) Uani 1 1 d . . .
C8 C -0.0280(7) 1.0821(4) 0.1263(4) 0.0747(14) Uani 1 1 d . . .
H8A H -0.1282 1.0469 0.0771 0.112 Uiso 1 1 calc R . .
H8B H 0.0275 1.1412 0.0962 0.112 Uiso 1 1 calc R . .
H8C H -0.0689 1.1073 0.1850 0.112 Uiso 1 1 calc R . .
C9 C 0.0981(10) 0.8258(6) 0.4554(5) 0.103(2) Uani 1 1 d . . .
H9A H 0.0007 0.8403 0.4882 0.123 Uiso 1 1 calc R . .
H9B H 0.1818 0.7906 0.5038 0.123 Uiso 1 1 calc R . .
C10 C 0.1886(7) 0.9254(4) 0.4332(4) 0.0724(13) Uani 1 1 d . . .
H10A H 0.2356 0.9666 0.4973 0.087 Uiso 1 1 calc R . .
H10B H 0.1006 0.9643 0.3921 0.087 Uiso 1 1 calc R . .
C11 C 0.3419(6) 0.9182(4) 0.3776(3) 0.0589(11) Uani 1 1 d . . .
H11A H 0.4352 0.8844 0.4204 0.071 Uiso 1 1 calc R . .
H11B H 0.3926 0.9895 0.3669 0.071 Uiso 1 1 calc R . .
C12 C 0.2841(6) 0.7417(4) 0.0353(4) 0.0590(11) Uani 1 1 d . . .
H12 H 0.4021 0.7736 0.0457 0.071 Uiso 1 1 calc R . .
C13 C 0.0314(6) 0.6484(3) -0.0385(3) 0.0575(11) Uani 1 1 d . . .
C14 C -0.1112(9) 0.5874(4) -0.1029(4) 0.0813(16) Uani 1 1 d . . .
H14 H -0.1030 0.5607 -0.1671 0.098 Uiso 1 1 calc R . .
C15 C -0.2653(9) 0.5690(5) -0.0656(5) 0.0909(18) Uani 1 1 d . . .
H15 H -0.3649 0.5294 -0.1069 0.109 Uiso 1 1 calc R . .
C16 C -0.2792(7) 0.6057(5) 0.0276(5) 0.0856(16) Uani 1 1 d . . .
H16 H -0.3866 0.5890 0.0491 0.103 Uiso 1 1 calc R . .
C17 C -0.1388(6) 0.6674(4) 0.0928(4) 0.0611(11) Uani 1 1 d . . .
H17 H -0.1495 0.6930 0.1570 0.073 Uiso 1 1 calc R . .
C18 C 0.0179(5) 0.6890(3) 0.0575(3) 0.0480(9) Uani 1 1 d . . .
N1 N 0.1672(4) 0.7322(3) 0.3162(3) 0.0514(8) Uani 1 1 d . . .
N2 N 0.4572(4) 0.7543(3) 0.2708(3) 0.0486(8) Uani 1 1 d . . .
N3 N 0.3761(4) 0.9453(3) 0.1747(3) 0.0496(8) Uani 1 1 d . . .
N4 N 0.0774(4) 0.9229(3) 0.2078(3) 0.0456(8) Uani 1 1 d . . .
N5 N 0.1817(4) 0.7491(3) 0.1029(2) 0.0460(8) Uani 1 1 d . . .
N6 N 0.2009(6) 0.6838(3) -0.0496(3) 0.0653(10) Uani 1 1 d . . .
H6 H 0.2461 0.6710 -0.1020 0.078 Uiso 1 1 calc R . .
O1 O 0.0188(5) 0.7470(4) 0.3582(3) 0.0923(13) Uani 1 1 d . . .
O2 O 0.6087(4) 0.7786(3) 0.2391(3) 0.0661(9) Uani 1 1 d . . .
O3 O 0.5463(4) 0.9491(3) 0.1623(3) 0.0690(9) Uani 1 1 d . . .
H3 H 0.5853 0.9091 0.2070 0.051(13) Uiso 1 1 d R . .
O4 O -0.0891(4) 0.9052(3) 0.2304(3) 0.0829(11) Uani 1 1 d . . .
H4 H -0.0964 0.8509 0.2617 0.100 Uiso 1 1 calc R . .
O5 O 0.2916(12) 0.6675(5) 0.7571(5) 0.221(4) Uani 1 1 d . . .
H50B H 0.3589 0.7060 0.7250 0.085 Uiso 1 1 d R . .
H50A H 0.1844 0.6760 0.7265 0.085 Uiso 1 1 d R . .
Cl1 Cl 0.6773(3) 0.74288(12) 0.62604(12) 0.0954(5) Uani 1 1 d . . .
O6 O 0.687(3) 0.6953(19) 0.7157(11) 0.153(9) Uani 0.393(17) 1 d P A 1
O7 O 0.522(3) 0.8040(17) 0.644(2) 0.178(11) Uani 0.393(17) 1 d P A 1
O8 O 0.633(12) 0.677(3) 0.557(3) 0.50(6) Uani 0.393(17) 1 d P A 1
O9 O 0.763(4) 0.8183(18) 0.596(4) 0.247(19) Uani 0.393(17) 1 d P A 1
O6' O 0.717(4) 0.8170(11) 0.6941(13) 0.245(11) Uani 0.607(17) 1 d P A 2
O7' O 0.618(5) 0.766(2) 0.5378(11) 0.296(15) Uani 0.607(17) 1 d P A 2
O8' O 0.588(3) 0.6504(10) 0.634(3) 0.258(14) Uani 0.607(17) 1 d P A 2
O9' O 0.861(2) 0.7026(13) 0.6351(16) 0.218(9) Uani 0.607(17) 1 d P 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 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 Co1 N2 80.20(14) . . ?
N1 Co1 N3 175.01(15) . . ?
N2 Co1 N3 98.04(14) . . ?
N1 Co1 N4 102.68(14) . . ?
N2 Co1 N4 177.07(14) . . ?
N3 Co1 N4 79.04(14) . . ?
N1 Co1 C11 83.94(17) . . ?
N2 Co1 C11 91.83(17) . . ?
N3 Co1 C11 91.47(17) . . ?
N4 Co1 C11 87.99(17) . . ?
N1 Co1 N5 94.77(14) . . ?
N2 Co1 N5 88.10(14) . . ?
N3 Co1 N5 89.82(14) . . ?
N4 Co1 N5 92.15(13) . . ?
C11 Co1 N5 178.71(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.7(4) . . ?
N1 C2 C1 125.3(4) . . ?
C3 C2 C1 123.0(4) . . ?
N2 C3 C4 123.5(4) . . ?
N2 C3 C2 110.6(3) . . ?
C4 C3 C2 125.7(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 111.2(4) . . ?
N3 C6 C5 124.9(4) . . ?
C7 C6 C5 123.9(4) . . ?
N4 C7 C6 111.7(3) . . ?
N4 C7 C8 125.4(4) . . ?
C6 C7 C8 122.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 O1 114.5(5) . . ?
C10 C9 H9A 108.6 . . ?
O1 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
O1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 116.2(5) . . ?
C9 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C10 C11 Co1 113.0(3) . . ?
C10 C11 H11A 109.0 . . ?
Co1 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
Co1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N5 C12 N6 113.1(4) . . ?
N5 C12 H12 123.4 . . ?
N6 C12 H12 123.4 . . ?
N6 C13 C14 132.2(5) . . ?
N6 C13 C18 105.9(4) . . ?
C14 C13 C18 121.9(5) . . ?
C15 C14 C13 115.7(5) . . ?
C15 C14 H14 122.2 . . ?
C13 C14 H14 122.2 . . ?
C16 C15 C14 123.1(5) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 122.1(5) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 116.5(5) . . ?
C18 C17 H17 121.7 . . ?
C16 C17 H17 121.7 . . ?
C17 C18 C13 120.6(4) . . ?
C17 C18 N5 130.8(4) . . ?
C13 C18 N5 108.5(4) . . ?
C2 N1 O1 118.2(3) . . ?
C2 N1 Co1 118.8(3) . . ?
O1 N1 Co1 121.4(3) . . ?
C3 N2 O2 119.2(3) . . ?
C3 N2 Co1 118.1(3) . . ?
O2 N2 Co1 122.3(3) . . ?
C6 N3 O3 117.3(3) . . ?
C6 N3 Co1 119.2(3) . . ?
O3 N3 Co1 123.5(3) . . ?
C7 N4 O4 115.0(3) . . ?
C7 N4 Co1 118.8(3) . . ?
O4 N4 Co1 126.2(3) . . ?
C12 N5 C18 104.7(4) . . ?
C12 N5 Co1 123.5(3) . . ?
C18 N5 Co1 131.8(3) . . ?
C12 N6 C13 107.8(4) . . ?
C12 N6 H6 126.1 . . ?
C13 N6 H6 126.1 . . ?
N1 O1 C9 104.2(4) . . ?
N3 O3 H3 99.6 . . ?
N4 O4 H4 109.5 . . ?
H50B O5 H50A 104.0 . . ?
O8 Cl1 O9 108(3) . . ?
O8 Cl1 O7' 58.1(18) . . ?
O9 Cl1 O7' 64.6(19) . . ?
O8 Cl1 O6' 175(3) . . ?
O9 Cl1 O6' 70.3(18) . . ?
O7' Cl1 O6' 117.6(13) . . ?
O8 Cl1 O8' 57(2) . . ?
O9 Cl1 O8' 164(2) . . ?
O7' Cl1 O8' 104(2) . . ?
O6' Cl1 O8' 125.6(17) . . ?
O8 Cl1 O6 109.2(17) . . ?
O9 Cl1 O6 135(3) . . ?
O7' Cl1 O6 160(2) . . ?
O6' Cl1 O6 74.6(12) . . ?
O8' Cl1 O6 57.4(12) . . ?
O8 Cl1 O9' 83(4) . . ?
O9 Cl1 O9' 79.0(14) . . ?
O7' Cl1 O9' 110.9(17) . . ?
O6' Cl1 O9' 99.9(15) . . ?
O8' Cl1 O9' 96.2(11) . . ?
O6 Cl1 O9' 80.7(11) . . ?
O8 Cl1 O7 113(5) . . ?
O9 Cl1 O7 95.8(14) . . ?
O7' Cl1 O7 80.3(15) . . ?
O6' Cl1 O7 63.5(11) . . ?
O8' Cl1 O7 92.8(11) . . ?
O6 Cl1 O7 92.5(12) . . ?
O9' Cl1 O7 163.4(14) . . ?
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
Co1 N1 1.860(3) . ?
Co1 N2 1.881(3) . ?
Co1 N3 1.887(3) . ?
Co1 N4 1.894(3) . ?
Co1 C11 2.023(4) . ?
Co1 N5 2.058(3) . ?
C1 C2 1.498(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.282(5) . ?
C2 C3 1.480(6) . ?
C3 N2 1.288(5) . ?
C3 C4 1.466(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.476(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N3 1.289(5) . ?
C6 C7 1.465(6) . ?
C7 N4 1.286(5) . ?
C7 C8 1.482(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.441(8) . ?
C9 O1 1.585(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.521(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N5 1.318(5) . ?
C12 N6 1.335(6) . ?
C12 H12 0.9300 . ?
C13 N6 1.365(6) . ?
C13 C14 1.385(7) . ?
C13 C18 1.394(6) . ?
C14 C15 1.372(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.344(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 N5 1.404(5) . ?
N1 O1 1.395(4) . ?
N2 O2 1.323(4) . ?
N3 O3 1.344(4) . ?
N4 O4 1.366(4) . ?
N6 H6 0.8600 . ?
O3 H3 0.8267 . ?
O4 H4 0.8200 . ?
O5 H50B 0.8579 . ?
O5 H50A 0.8593 . ?
Cl1 O8 1.20(3) . ?
Cl1 O9 1.224(15) . ?
Cl1 O7' 1.230(12) . ?
Cl1 O6' 1.254(11) . ?
Cl1 O8' 1.310(12) . ?
Cl1 O6 1.349(14) . ?
Cl1 O9' 1.532(14) . ?
Cl1 O7 1.545(18) . ?
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
N6 H6 O5 0.86 1.98 2.813(6) 162.3 1_554
N6 H6 O5 0.86 1.98 2.813(6) 162.3 1_554
O3 H3 O4 0.83 2.46 2.878(4) 112.7 1_655
O4 H4 O2 0.82 2.30 2.692(4) 110.1 1_455
O5 H50A O9' 0.86 2.59 3.454(19) 179.6 1_455
O3 H3 O2 0.83 1.74 2.474(4) 146.7 .
O3 H3 N2 0.83 2.36 2.985(5) 133.3 .
O4 H4 O1 0.82 2.02 2.762(5) 150.6 .
O4 H4 N1 0.82 2.65 3.191(5) 125.0 .
O5 H50B O7 0.86 2.13 2.99(2) 178.7 .
O5 H50B O8' 0.86 2.48 3.09(2) 128.3 .
O5 H50B O6 0.86 2.56 3.18(2) 129.2 .
