#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/76/2227698.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_2227698
loop_
_publ_author_name
'Boyko, Alexander N.'
'Haukka, Matti'
'Golenya, Irina A.'
'Pavlova, Svetlana V.'
'Usenko, Natalia I.'
_publ_section_title
;
 μ-Oxalato-bis[(2,2'-bipyridyl)copper(II)] bis(perchlorate)
 dimethylformamide disolvate monohydrate
;
_journal_coeditor_code           JH2192
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1101
_journal_page_last               m1102
_journal_paper_doi               10.1107/S1600536810031569
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu2 (C2 O4) (C10 H8 N2)4] (Cl O4)2 , 2C3 H7 N O , H2 O'
_chemical_formula_moiety
'C42 H32 Cu2 N8 O4, 2(C3 H7 N O), 2(Cl O4), H2 O'
_chemical_formula_sum            'C48 H48 Cl2 Cu2 N10 O15'
_chemical_formula_weight         1202.94
_chemical_name_systematic
;
μ-Oxalato-bis[(2,2'-bipyridyl)copper(II)] bis(perchlorate) dimethylformamide
disolvate monohydrate
;
_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                97.928(3)
_cell_angle_beta                 99.565(2)
_cell_angle_gamma                91.924(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6872(5)
_cell_length_b                   11.0080(8)
_cell_length_c                   12.2449(5)
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.34
_cell_volume                     1273.16(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10051
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.698
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0465
_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)+(0.0663P)²+2.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                3955
_reflns_number_total             4993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jh2192.cif
_cod_data_source_block           I
_cod_original_cell_volume        1273.16(12)
_cod_database_code               2227698
_cod_database_fobs_code          2227698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.29558(4) 0.30820(4) 0.41931(4) 0.01694(15) Uani d . 1 . .
Cl Cl1 0.71283(9) 0.33716(9) 0.90518(8) 0.0256(2) Uani d . 1 . .
O O1 0.5313(3) 0.3455(2) 0.5049(2) 0.0206(6) Uani d . 1 . .
O O2 0.3249(2) 0.4898(2) 0.4286(2) 0.0176(5) Uani d . 1 . .
O O3 0.7943(4) 0.3548(3) 0.8209(3) 0.0517(9) Uani d . 1 . .
O O4 0.7375(3) 0.2198(3) 0.9423(3) 0.0351(7) Uani d . 1 . .
O O5 0.7470(4) 0.4320(3) 0.9976(3) 0.0534(10) Uani d . 1 . .
O O6 0.5683(3) 0.3377(4) 0.8567(3) 0.0523(10) Uani d . 1 . .
O O7 0.3074(6) 0.0419(7) 0.7731(7) 0.138(3) Uani d . 1 . .
N N1 0.3182(3) 0.1260(3) 0.4105(3) 0.0199(7) Uani d . 1 . .
N N2 0.3572(3) 0.2758(3) 0.2693(3) 0.0176(6) Uani d . 1 . .
N N3 0.0654(3) 0.3071(3) 0.3574(3) 0.0190(6) Uani d . 1 . .
N N4 0.2160(3) 0.3330(3) 0.5640(3) 0.0177(6) Uani d . 1 . .
N N5 0.0955(5) 0.0617(5) 0.7989(5) 0.0720(17) Uani d D 1 . .
C C1 0.2978(4) 0.0562(4) 0.4883(4) 0.0293(9) Uani d . 1 . .
H H1 0.2670 0.0932 0.5542 0.035 Uiso calc R 1 . .
C C2 0.3199(4) -0.0685(4) 0.4759(4) 0.0321(10) Uani d . 1 . .
H H2 0.3052 -0.1160 0.5325 0.039 Uiso calc R 1 . .
C C3 0.3636(4) -0.1221(3) 0.3802(4) 0.0287(9) Uani d . 1 . .
H H3 0.3776 -0.2076 0.3694 0.034 Uiso calc R 1 . .
C C4 0.3870(4) -0.0508(3) 0.3001(4) 0.0256(8) Uani d . 1 . .
H H4 0.4179 -0.0863 0.2338 0.031 Uiso calc R 1 . .
C C5 0.3646(3) 0.0738(3) 0.3182(3) 0.0186(7) Uani d . 1 . .
C C6 0.3871(3) 0.1588(3) 0.2378(3) 0.0180(7) Uani d . 1 . .
C C7 0.4363(4) 0.1248(4) 0.1392(3) 0.0269(9) Uani d . 1 . .
H H7 0.4560 0.0418 0.1176 0.032 Uiso calc R 1 . .
C C8 0.4568(4) 0.2125(4) 0.0723(3) 0.0292(9) Uani d . 1 . .
H H8 0.4916 0.1906 0.0045 0.035 Uiso calc R 1 . .
C C9 0.4265(4) 0.3320(4) 0.1045(3) 0.0267(9) Uani d . 1 . .
H H9 0.4406 0.3939 0.0599 0.032 Uiso calc R 1 . .
C C10 0.3753(4) 0.3601(3) 0.2029(3) 0.0233(8) Uani d . 1 . .
H H10 0.3520 0.4421 0.2245 0.028 Uiso calc R 1 . .
C C11 -0.0050(4) 0.2868(4) 0.2522(3) 0.0259(8) Uani d . 1 . .
H H11 0.0470 0.2737 0.1928 0.031 Uiso calc R 1 . .
C C12 -0.1495(4) 0.2839(4) 0.2259(4) 0.0279(9) Uani d . 1 . .
H H12 -0.1961 0.2686 0.1503 0.033 Uiso calc R 1 . .
C C13 -0.2244(4) 0.3038(4) 0.3131(4) 0.0275(9) Uani d . 1 . .
H H13 -0.3239 0.3025 0.2979 0.033 Uiso calc R 1 . .
C C14 -0.1538(4) 0.3256(3) 0.4223(3) 0.0210(8) Uani d . 1 . .
H H14 -0.2038 0.3397 0.4829 0.025 Uiso calc R 1 . .
C C15 -0.0077(4) 0.3266(3) 0.4419(3) 0.0177(7) Uani d . 1 . .
C C16 0.0767(4) 0.3479(3) 0.5566(3) 0.0177(7) Uani d . 1 . .
C C17 0.0176(4) 0.3815(3) 0.6520(3) 0.0233(8) Uani d . 1 . .
H H17 -0.0802 0.3919 0.6458 0.028 Uiso calc R 1 . .
C C18 0.1027(4) 0.3992(4) 0.7553(3) 0.0274(9) Uani d . 1 . .
H H18 0.0641 0.4226 0.8209 0.033 Uiso calc R 1 . .
C C19 0.2450(4) 0.3828(4) 0.7632(3) 0.0273(9) Uani d . 1 . .
H H19 0.3052 0.3939 0.8339 0.033 Uiso calc R 1 . .
C C20 0.2973(4) 0.3496(3) 0.6654(3) 0.0218(8) Uani d . 1 . .
H H20 0.3947 0.3381 0.6703 0.026 Uiso calc R 1 . .
C C21 0.5591(4) 0.4576(3) 0.5219(3) 0.0168(7) Uani d . 1 . .
C C22A 0.0103(10) 0.0664(11) 0.7051(11) 0.049(2) Uani d PDU 0.453(7) A 1
H H22A -0.0851 0.0770 0.7202 0.074 Uiso calc PR 0.453(7) A 1
H H22B 0.0119 -0.0101 0.6540 0.074 Uiso calc PR 0.453(7) A 1
H H22C 0.0402 0.1359 0.6707 0.074 Uiso calc PR 0.453(7) A 1
C C23A 0.075(2) 0.1244(19) 0.9138(14) 0.107(4) Uani d PDU 0.453(7) A 1
H H23A -0.0240 0.1429 0.9113 0.161 Uiso calc PR 0.453(7) A 1
H H23B 0.1336 0.2010 0.9343 0.161 Uiso calc PR 0.453(7) A 1
H H23C 0.1010 0.0697 0.9696 0.161 Uiso calc PR 0.453(7) A 1
C C22B 0.0510(8) 0.0191(9) 0.6636(8) 0.049(2) Uani d PDU 0.547(7) A 2
H H22D -0.0497 0.0275 0.6410 0.074 Uiso calc PR 0.547(7) A 2
H H22E 0.0726 -0.0668 0.6447 0.074 Uiso calc PR 0.547(7) A 2
H H22F 0.1036 0.0711 0.6241 0.074 Uiso calc PR 0.547(7) A 2
C C23B -0.0322(15) 0.1000(16) 0.8376(15) 0.107(4) Uani d PDU 0.547(7) A 2
H H23D -0.1106 0.0875 0.7745 0.161 Uiso calc PR 0.547(7) A 2
H H23E -0.0206 0.1872 0.8694 0.161 Uiso calc PR 0.547(7) A 2
H H23F -0.0517 0.0512 0.8950 0.161 Uiso calc PR 0.547(7) A 2
C C24 0.2302(8) 0.0497(10) 0.8262(7) 0.100(3) Uani d . 1 A .
H H24 0.2637 0.0475 0.9034 0.121 Uiso calc R 1 . .
O O1W 0.9215(13) 0.6412(13) 0.9750(10) 0.119(4) Uani d P 0.50 . .
H H1W 1.0104 0.6270 0.9637 0.179 Uiso d PR 0.50 . .
H H2W 0.8765 0.5737 0.9756 0.179 Uiso d PR 0.50 . .
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cu1 N2 . . 92.86(11) ?
O2 Cu1 N1 . . 165.61(11) ?
N2 Cu1 N1 . . 80.78(12) ?
O2 Cu1 N4 . . 89.79(11) ?
N2 Cu1 N4 . . 174.69(12) ?
N1 Cu1 N4 . . 97.65(12) ?
O2 Cu1 N3 . . 93.94(10) ?
N2 Cu1 N3 . . 97.73(11) ?
N1 Cu1 N3 . . 99.68(12) ?
N4 Cu1 N3 . . 77.48(11) ?
O2 Cu1 O1 . . 77.12(9) ?
N2 Cu1 O1 . . 89.30(11) ?
N1 Cu1 O1 . . 89.83(10) ?
N4 Cu1 O1 . . 95.78(10) ?
N3 Cu1 O1 . . 168.94(10) ?
O5 Cl1 O6 . . 110.2(2) ?
O5 Cl1 O3 . . 110.4(2) ?
O6 Cl1 O3 . . 107.9(2) ?
O5 Cl1 O4 . . 109.5(2) ?
O6 Cl1 O4 . . 108.4(2) ?
O3 Cl1 O4 . . 110.2(2) ?
C21 O1 Cu1 . . 108.6(2) ?
C21 O2 Cu1 2_666 . 119.4(2) ?
C1 N1 C5 . . 118.8(3) ?
C1 N1 Cu1 . . 126.4(3) ?
C5 N1 Cu1 . . 114.7(2) ?
C10 N2 C6 . . 119.1(3) ?
C10 N2 Cu1 . . 125.8(3) ?
C6 N2 Cu1 . . 115.0(2) ?
C11 N3 C15 . . 118.6(3) ?
C11 N3 Cu1 . . 129.3(3) ?
C15 N3 Cu1 . . 112.0(2) ?
C20 N4 C16 . . 119.0(3) ?
C20 N4 Cu1 . . 122.7(2) ?
C16 N4 Cu1 . . 117.9(2) ?
C22A N5 C24 . . 134.7(8) ?
C22A N5 C23B . . 78.1(9) ?
C24 N5 C23B . . 146.3(9) ?
C22A N5 C23A . . 125.4(9) ?
C24 N5 C23A . . 96.1(9) ?
C23B N5 C23A . . 49.9(9) ?
C24 N5 C22B . . 108.0(6) ?
C23B N5 C22B . . 105.5(9) ?
C23A N5 C22B . . 154.7(8) ?
N1 C1 C2 . . 122.2(4) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C3 C2 C1 . . 118.8(4) ?
C3 C2 H2 . . 120.6 ?
C1 C2 H2 . . 120.6 ?
C2 C3 C4 . . 119.6(4) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C3 C4 C5 . . 118.7(4) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
N1 C5 C4 . . 121.8(3) ?
N1 C5 C6 . . 115.0(3) ?
C4 C5 C6 . . 123.2(4) ?
N2 C6 C7 . . 121.2(3) ?
N2 C6 C5 . . 114.4(3) ?
C7 C6 C5 . . 124.4(3) ?
C8 C7 C6 . . 119.3(4) ?
C8 C7 H7 . . 120.3 ?
C6 C7 H7 . . 120.3 ?
C9 C8 C7 . . 119.4(4) ?
C9 C8 H8 . . 120.3 ?
C7 C8 H8 . . 120.3 ?
C8 C9 C10 . . 118.6(4) ?
C8 C9 H9 . . 120.7 ?
C10 C9 H9 . . 120.7 ?
N2 C10 C9 . . 122.3(4) ?
N2 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
N3 C11 C12 . . 123.2(4) ?
N3 C11 H11 . . 118.4 ?
C12 C11 H11 . . 118.4 ?
C11 C12 C13 . . 118.1(4) ?
C11 C12 H12 . . 121.0 ?
C13 C12 H12 . . 121.0 ?
C14 C13 C12 . . 119.7(4) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C15 . . 118.8(4) ?
C13 C14 H14 . . 120.6 ?
C15 C14 H14 . . 120.6 ?
N3 C15 C14 . . 121.6(3) ?
N3 C15 C16 . . 115.9(3) ?
C14 C15 C16 . . 122.5(3) ?
N4 C16 C17 . . 121.1(3) ?
N4 C16 C15 . . 116.2(3) ?
C17 C16 C15 . . 122.7(3) ?
C18 C17 C16 . . 119.2(3) ?
C18 C17 H17 . . 120.4 ?
C16 C17 H17 . . 120.4 ?
C17 C18 C19 . . 119.8(4) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 118.3(4) ?
C20 C19 H19 . . 120.9 ?
C18 C19 H19 . . 120.9 ?
N4 C20 C19 . . 122.7(3) ?
N4 C20 H20 . . 118.7 ?
C19 C20 H20 . . 118.7 ?
O1 C21 O2 . 2_666 125.4(3) ?
O1 C21 C21 . 2_666 117.5(4) ?
O2 C21 C21 2_666 2_666 117.1(4) ?
N5 C22A H22A . . 109.4 ?
N5 C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
N5 C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
N5 C23A H23A . . 109.5 ?
N5 C23A H23B . . 109.4 ?
H23A C23A H23B . . 109.5 ?
N5 C23A H23C . . 109.5 ?
H23A C23A H23C . . 109.5 ?
H23B C23A H23C . . 109.5 ?
N5 C22B H22D . . 109.5 ?
N5 C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
N5 C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
N5 C23B H23D . . 109.5 ?
N5 C23B H23E . . 109.5 ?
H23D C23B H23E . . 109.5 ?
N5 C23B H23F . . 109.4 ?
H23D C23B H23F . . 109.5 ?
H23E C23B H23F . . 109.5 ?
O7 C24 N5 . . 128.6(9) ?
O7 C24 H24 . . 115.7 ?
N5 C24 H24 . . 115.7 ?
H1W O1W H2W . . 110.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 . 1.995(2) ?
Cu1 N2 . 2.015(3) ?
Cu1 N1 . 2.015(3) ?
Cu1 N4 . 2.036(3) ?
Cu1 N3 . 2.232(3) ?
Cu1 O1 . 2.346(3) ?
Cl1 O5 . 1.417(3) ?
Cl1 O6 . 1.428(3) ?
Cl1 O3 . 1.428(3) ?
Cl1 O4 . 1.442(3) ?
O1 C21 . 1.236(4) ?
O2 C21 2_666 1.265(4) ?
O7 C24 . 1.065(9) ?
N1 C1 . 1.339(5) ?
N1 C5 . 1.348(5) ?
N2 C10 . 1.340(5) ?
N2 C6 . 1.348(4) ?
N3 C11 . 1.339(5) ?
N3 C15 . 1.346(5) ?
N4 C20 . 1.340(5) ?
N4 C16 . 1.354(4) ?
N5 C22A . 1.313(11) ?
N5 C24 . 1.305(9) ?
N5 C23B . 1.463(14) ?
N5 C23A . 1.527(14) ?
N5 C22B . 1.631(11) ?
C1 C2 . 1.387(6) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.375(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.379(6) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.390(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.485(5) ?
C6 C7 . 1.380(5) ?
C7 C8 . 1.379(6) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.377(6) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.378(5) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.381(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.383(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.382(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.395(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.486(5) ?
C16 C17 . 1.395(5) ?
C17 C18 . 1.375(6) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.384(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.385(5) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 O2 2_666 1.265(4) ?
C21 C21 2_666 1.573(7) ?
C22A H22A . 0.9800 ?
C22A H22B . 0.9800 ?
C22A H22C . 0.9800 ?
C23A H23A . 0.9800 ?
C23A H23B . 0.9800 ?
C23A H23C . 0.9800 ?
C22B H22D . 0.9800 ?
C22B H22E . 0.9800 ?
C22B H22F . 0.9800 ?
C23B H23D . 0.9800 ?
C23B H23E . 0.9800 ?
C23B H23F . 0.9800 ?
C24 H24 . 0.9500 ?
O1W H1W . 0.9100 ?
O1W H2W . 0.8500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W O5 2_767 0.91 2.45 3.311(13) 158.7
O1W H2W O5 . 0.85 2.04 2.882(14) 168.7
